# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2248459'
loop_
_audit_author_name
_audit_author_address
'Marcus Korb'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-11-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 Fe6 N2 O16 Sm2, 2(C3 H7 N O)'
_chemical_formula_sum            'C78 H86 Fe6 N4 O18 Sm2'
_chemical_formula_weight         2003.30

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'
N N 0.0311 0.0180 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.7209(5)
_cell_length_b                   11.9096(3)
_cell_length_c                   22.3766(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.077(4)
_cell_angle_gamma                90
_cell_volume                     3769.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    8039
_cell_measurement_theta_min      3.6880
_cell_measurement_theta_max      67.5470


_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             2012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    21.075
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.16766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.575
_oxdiff_exptl_absorpt_empirical_full_max 3.556
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16496
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         67.766
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6705
_reflns_number_gt                5768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 4.6.8'
_computing_publication_material  'Diamond 4.6.8'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+17.9776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6705
_refine_ls_number_parameters     457
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.7392(4) 0.7817(5) 0.0808(3) 0.0083(8) Uani 1 1 d . U . . .
C2 C 0.8271(4) 0.8436(5) 0.1087(3) 0.0083(8) Uani 1 1 d . U . . .
C3 C 0.8934(4) 0.8848(5) 0.0768(3) 0.0141(12) Uani 1 1 d . U . . .
H3 H 0.8852 0.8824 0.0341 0.017 Uiso 1 1 calc R U . . .
C4 C 0.9727(5) 0.9293(6) 0.1214(3) 0.0195(14) Uani 1 1 d . U . . .
H4 H 1.0255 0.9617 0.1133 0.023 Uiso 1 1 calc R U . . .
C5 C 0.9567(5) 0.9153(6) 0.1812(3) 0.0192(14) Uani 1 1 d . U . . .
H5 H 0.9981 0.9371 0.2188 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8684(5) 0.8633(6) 0.1739(3) 0.0154(13) Uani 1 1 d . U . . .
H6 H 0.8417 0.8449 0.2057 0.018 Uiso 1 1 calc R U . . .
C7 C 0.9182(5) 0.5981(6) 0.1193(3) 0.0190(13) Uani 1 1 d . U . . .
H7 H 0.8574 0.5717 0.1009 0.023 Uiso 1 1 calc R U . . .
C8 C 0.9832(5) 0.6325(6) 0.0876(3) 0.0164(13) Uani 1 1 d . U . . .
H8 H 0.9732 0.6312 0.0447 0.020 Uiso 1 1 calc R U . . .
C9 C 1.0668(5) 0.6696(6) 0.1317(3) 0.0186(14) Uani 1 1 d . U . . .
H9 H 1.1208 0.6973 0.1230 0.022 Uiso 1 1 calc R U . . .
C10 C 1.0529(5) 0.6568(6) 0.1914(3) 0.0222(15) Uani 1 1 d . U . . .
H10 H 1.0960 0.6751 0.2291 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9602(5) 0.6102(6) 0.1833(4) 0.0244(15) Uani 1 1 d . U . . .
H11 H 0.9330 0.5915 0.2148 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6057(4) 0.6395(5) -0.1011(3) 0.0120(5) Uani 1 1 d . U . . .
C13 C 0.6331(4) 0.6334(6) -0.1590(3) 0.0120(5) Uani 1 1 d . U . . .
C14 C 0.6766(4) 0.5379(6) -0.1785(3) 0.0120(5) Uani 1 1 d . U . . .
H14 H 0.6880 0.4691 -0.1581 0.014 Uiso 1 1 calc R U . . .
C15 C 0.6993(4) 0.5667(6) -0.2348(3) 0.0120(5) Uani 1 1 d . U . . .
H15 H 0.7278 0.5200 -0.2576 0.014 Uiso 1 1 calc R U . . .
C16 C 0.6702(4) 0.6809(6) -0.2496(3) 0.0120(5) Uani 1 1 d . U . . .
H16 H 0.6763 0.7212 -0.2839 0.014 Uiso 1 1 calc R U . . .
C17 C 0.6300(4) 0.7218(6) -0.2026(3) 0.0120(5) Uani 1 1 d . U . . .
H17 H 0.6061 0.7936 -0.2007 0.014 Uiso 1 1 calc R U . . .
C18 C 0.8392(4) 0.7143(6) -0.0744(3) 0.0184(14) Uani 1 1 d . U . . .
H18 H 0.8162 0.7149 -0.0397 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8824(5) 0.6223(6) -0.0954(3) 0.0199(14) Uani 1 1 d . U . . .
H19 H 0.8923 0.5517 -0.0770 0.024 Uiso 1 1 calc R U . . .
C20 C 0.9082(5) 0.6558(7) -0.1498(3) 0.0223(15) Uani 1 1 d . U . . .
H20 H 0.9380 0.6113 -0.1728 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8804(5) 0.7685(7) -0.1623(3) 0.0251(15) Uani 1 1 d . U . . .
H21 H 0.8887 0.8113 -0.1951 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8371(5) 0.8062(6) -0.1158(3) 0.0214(14) Uani 1 1 d . U . . .
H22 H 0.8123 0.8773 -0.1130 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6561(4) 0.4270(5) 0.0695(3) 0.0095(8) Uani 1 1 d . U . . .
C24 C 0.7085(4) 0.3244(5) 0.0965(3) 0.0095(8) Uani 1 1 d . U . . .
C25 C 0.6788(5) 0.2106(6) 0.0835(3) 0.0147(13) Uani 1 1 d . U . . .
H25 H 0.6189 0.1869 0.0610 0.018 Uiso 1 1 calc R U . . .
C26 C 0.7574(5) 0.1398(6) 0.1111(3) 0.0171(13) Uani 1 1 d . U . . .
H26 H 0.7579 0.0619 0.1092 0.021 Uiso 1 1 calc R U . . .
C27 C 0.8352(5) 0.2094(6) 0.1421(3) 0.0194(14) Uani 1 1 d . U . . .
H27 H 0.8950 0.1846 0.1642 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8056(5) 0.3222(6) 0.1335(3) 0.0139(13) Uani 1 1 d . U . . .
H28 H 0.8425 0.3847 0.1490 0.017 Uiso 1 1 calc R U . . .
C29 C 0.7828(5) 0.3467(6) -0.0266(3) 0.0195(14) Uani 1 1 d . U . . .
H29 H 0.7473 0.4120 -0.0367 0.023 Uiso 1 1 calc R U . . .
C30 C 0.7519(5) 0.2367(6) -0.0453(3) 0.0170(13) Uani 1 1 d . U . . .
H30 H 0.6924 0.2168 -0.0703 0.020 Uiso 1 1 calc R U . . .
C31 C 0.8269(5) 0.1621(6) -0.0194(3) 0.0208(14) Uani 1 1 d . U . . .
H31 H 0.8251 0.0844 -0.0241 0.025 Uiso 1 1 calc R U . . .
C32 C 0.9050(5) 0.2253(7) 0.0148(3) 0.0217(14) Uani 1 1 d . U . . .
H32 H 0.9638 0.1972 0.0365 0.026 Uiso 1 1 calc R U . . .
C33 C 0.8771(5) 0.3394(6) 0.0100(3) 0.0192(14) Uani 1 1 d . U . . .
H33 H 0.9150 0.3996 0.0282 0.023 Uiso 1 1 calc R U . . .
C34 C 0.5060(5) 0.8700(6) 0.0838(3) 0.0145(13) Uani 1 1 d . U . . .
H34 H 0.5478 0.8399 0.1192 0.017 Uiso 1 1 calc R U . . .
C35 C 0.4656(6) 1.0073(7) 0.1526(4) 0.034(2) Uani 1 1 d . U . . .
H35A H 0.5094 0.9631 0.1835 0.052 Uiso 1 1 calc R U . . .
H35B H 0.4056 1.0088 0.1616 0.052 Uiso 1 1 calc R U . . .
H35C H 0.4894 1.0825 0.1531 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3872(5) 1.0112(6) 0.0397(3) 0.0233(15) Uani 1 1 d . U . . .
H36A H 0.3866 0.9730 0.0018 0.035 Uiso 1 1 calc R U . . .
H36B H 0.4051 1.0882 0.0370 0.035 Uiso 1 1 calc R U . . .
H36C H 0.3254 1.0081 0.0460 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3862(5) 0.9339(7) 0.2861(3) 0.0254(15) Uani 1 1 d . U . . .
H37 H 0.4359 0.8978 0.3144 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3292(7) 0.7494(8) 0.2511(5) 0.046(2) Uani 1 1 d . U . . .
H38A H 0.3898 0.7280 0.2778 0.069 Uiso 1 1 calc R U . . .
H38B H 0.3227 0.7214 0.2099 0.069 Uiso 1 1 calc R U . . .
H38C H 0.2802 0.7184 0.2668 0.069 Uiso 1 1 calc R U . . .
C39 C 0.2370(6) 0.9173(9) 0.2082(4) 0.046(2) Uani 1 1 d . U . . .
H39A H 0.2348 0.9962 0.2164 0.069 Uiso 1 1 calc R U . . .
H39B H 0.1825 0.8812 0.2151 0.069 Uiso 1 1 calc R U . . .
H39C H 0.2376 0.9062 0.1658 0.069 Uiso 1 1 calc R U . . .
N1 N 0.4544(4) 0.9577(5) 0.0912(3) 0.0173(12) Uani 1 1 d . U . . .
N2 N 0.3217(4) 0.8694(6) 0.2493(3) 0.0256(14) Uani 1 1 d . U . . .
O1 O 0.6866(3) 0.7517(4) 0.11292(19) 0.0129(9) Uani 1 1 d . U . . .
O2 O 0.7190(3) 0.7586(4) 0.02285(19) 0.0105(9) Uani 1 1 d . U . . .
O3 O 0.5621(3) 0.7245(4) -0.08820(19) 0.0102(9) Uani 1 1 d . U . . .
O4 O 0.6249(3) 0.5558(4) -0.06334(19) 0.0108(9) Uani 1 1 d . U . . .
O5 O 0.6960(3) 0.5193(4) 0.0816(2) 0.0136(9) Uani 1 1 d . U . . .
O6 O 0.5718(3) 0.4190(4) 0.03396(19) 0.0105(9) Uani 1 1 d . U . . .
O7 O 0.5028(3) 0.6170(4) 0.10469(19) 0.0120(9) Uani 1 1 d D U . . .
O8 O 0.5024(3) 0.8256(4) 0.0332(2) 0.0137(9) Uani 1 1 d . U . . .
O9 O 0.3872(4) 1.0364(5) 0.2867(2) 0.0324(13) Uani 1 1 d . U . . .
Fe1 Fe 0.95228(6) 0.76157(8) 0.13871(4) 0.0103(2) Uani 1 1 d . U . . .
Fe2 Fe 0.76534(6) 0.67163(8) -0.16304(4) 0.0085(2) Uani 1 1 d . U . . .
Fe3 Fe 0.79163(7) 0.24942(8) 0.04948(4) 0.0130(2) Uani 1 1 d . U . . .
Sm1 Sm 0.57978(2) 0.64969(3) 0.02159(2) 0.00626(11) Uani 1 1 d . U . . .
H2 H 0.474(10) 0.666(17) 0.128(13) 0.4(2) Uiso 1 1 d D . . . .
H1 H 0.457(4) 0.562(5) 0.086(3) 0.03(2) Uiso 1 1 d D . . . .


_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
C1 O1 1.247(7) . ?
C1 O2 1.277(7) . ?
C1 C2 1.469(8) . ?
C2 C6 1.436(9) . ?
C2 C3 1.445(9) . ?
C2 Fe1 2.029(6) . ?
C3 C4 1.411(9) . ?
C3 Fe1 2.039(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.431(10) . ?
C4 Fe1 2.072(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.408(9) . ?
C5 Fe1 2.055(7) . ?
C5 H5 0.9300 . ?
C6 Fe1 2.037(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(10) . ?
C7 C11 1.402(10) . ?
C7 Fe1 2.027(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(9) . ?
C8 Fe1 2.041(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.415(10) . ?
C9 Fe1 2.052(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.437(11) . ?
C10 Fe1 2.043(7) . ?
C10 H10 0.9300 . ?
C11 Fe1 2.047(8) . ?
C11 H11 0.9300 . ?
C12 O3 1.275(8) . ?
C12 O4 1.286(8) . ?
C12 C13 1.461(8) . ?
C13 C17 1.428(9) . ?
C13 C14 1.431(9) . ?
C13 Fe2 2.025(6) . ?
C14 C15 1.432(8) . ?
C14 Fe2 2.028(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.437(9) . ?
C15 Fe2 2.054(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.428(8) . ?
C16 Fe2 2.056(6) . ?
C16 H16 0.9300 . ?
C17 Fe2 2.033(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.410(10) . ?
C18 C22 1.429(10) . ?
C18 Fe2 2.045(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.428(10) . ?
C19 Fe2 2.039(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.409(11) . ?
C20 Fe2 2.050(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.434(10) . ?
C21 Fe2 2.046(7) . ?
C21 H21 0.9300 . ?
C22 Fe2 2.046(7) . ?
C22 H22 0.9300 . ?
C23 O5 1.240(8) . ?
C23 O6 1.278(7) . ?
C23 C24 1.483(8) . ?
C24 C25 1.429(9) . ?
C24 C28 1.439(9) . ?
C24 Fe3 2.029(6) . ?
C25 C26 1.427(9) . ?
C25 Fe3 2.062(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.428(10) . ?
C26 Fe3 2.060(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.409(10) . ?
C27 Fe3 2.050(7) . ?
C27 H27 0.9300 . ?
C28 Fe3 2.028(7) . ?
C28 H28 0.9300 . ?
C29 C33 1.407(10) . ?
C29 C30 1.412(10) . ?
C29 Fe3 2.034(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.411(10) . ?
C30 Fe3 2.044(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.410(10) . ?
C31 Fe3 2.042(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.415(10) . ?
C32 Fe3 2.045(7) . ?
C32 H32 0.9300 . ?
C33 Fe3 2.031(7) . ?
C33 H33 0.9300 . ?
C34 O8 1.238(8) . ?
C34 N1 1.328(8) . ?
C34 H34 0.9300 . ?
C35 N1 1.462(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N1 1.443(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O9 1.220(10) . ?
C37 N2 1.318(10) . ?
C37 H37 0.9300 . ?
C38 N2 1.433(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N2 1.446(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O1 Sm1 2.519(4) . ?
O2 Sm1 2.419(4) . ?
O3 Sm1 2.558(4) . ?
O4 Sm1 2.450(4) . ?
O5 Sm1 2.422(4) . ?
O6 Sm1 2.379(4) 3_665 ?
O6 Sm1 2.767(4) . ?
O7 Sm1 2.462(4) . ?
O7 H2 0.95(2) . ?
O7 H1 0.95(2) . ?
O8 Sm1 2.433(4) . ?
Sm1 O6 2.379(4) 3_665 ?

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 C1 O2 121.1(6) . . ?
O1 C1 C2 120.9(5) . . ?
O2 C1 C2 118.1(5) . . ?
C6 C2 C3 106.9(5) . . ?
C6 C2 C1 126.2(6) . . ?
C3 C2 C1 126.6(6) . . ?
C6 C2 Fe1 69.6(4) . . ?
C3 C2 Fe1 69.6(3) . . ?
C1 C2 Fe1 120.8(4) . . ?
C4 C3 C2 108.6(6) . . ?
C4 C3 Fe1 71.2(4) . . ?
C2 C3 Fe1 68.8(3) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 107.4(6) . . ?
C3 C4 Fe1 68.7(4) . . ?
C5 C4 Fe1 69.1(4) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 127.5 . . ?
C6 C5 C4 109.2(6) . . ?
C6 C5 Fe1 69.2(4) . . ?
C4 C5 Fe1 70.4(4) . . ?
C6 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Fe1 C5 H5 126.7 . . ?
C5 C6 C2 107.9(6) . . ?
C5 C6 Fe1 70.6(4) . . ?
C2 C6 Fe1 69.0(3) . . ?
C5 C6 H6 126.0 . . ?
C2 C6 H6 126.0 . . ?
Fe1 C6 H6 125.9 . . ?
C8 C7 C11 108.4(6) . . ?
C8 C7 Fe1 70.4(4) . . ?
C11 C7 Fe1 70.7(4) . . ?
C8 C7 H7 125.8 . . ?
C11 C7 H7 125.8 . . ?
Fe1 C7 H7 124.8 . . ?
C7 C8 C9 108.8(6) . . ?
C7 C8 Fe1 69.3(4) . . ?
C9 C8 Fe1 70.2(4) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe1 C8 H8 126.5 . . ?
C10 C9 C8 107.4(6) . . ?
C10 C9 Fe1 69.4(4) . . ?
C8 C9 Fe1 69.3(4) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
Fe1 C9 H9 126.5 . . ?
C9 C10 C11 107.6(6) . . ?
C9 C10 Fe1 70.1(4) . . ?
C11 C10 Fe1 69.6(4) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 H10 126.2 . . ?
Fe1 C10 H10 125.7 . . ?
C7 C11 C10 107.7(6) . . ?
C7 C11 Fe1 69.1(4) . . ?
C10 C11 Fe1 69.3(4) . . ?
C7 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
Fe1 C11 H11 127.0 . . ?
O3 C12 O4 120.0(5) . . ?
O3 C12 C13 121.3(6) . . ?
O4 C12 C13 118.7(6) . . ?
C17 C13 C14 108.1(5) . . ?
C17 C13 C12 127.2(6) . . ?
C14 C13 C12 124.5(6) . . ?
C17 C13 Fe2 69.7(3) . . ?
C14 C13 Fe2 69.4(4) . . ?
C12 C13 Fe2 122.2(4) . . ?
C13 C14 C15 108.1(6) . . ?
C13 C14 Fe2 69.2(4) . . ?
C15 C14 Fe2 70.4(4) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe2 C14 H14 126.0 . . ?
C14 C15 C16 107.6(6) . . ?
C14 C15 Fe2 68.5(4) . . ?
C16 C15 Fe2 69.6(4) . . ?
C14 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
Fe2 C15 H15 127.3 . . ?
C17 C16 C15 108.1(5) . . ?
C17 C16 Fe2 68.7(4) . . ?
C15 C16 Fe2 69.5(3) . . ?
C17 C16 H16 125.9 . . ?
C15 C16 H16 125.9 . . ?
Fe2 C16 H16 127.5 . . ?
C16 C17 C13 108.1(6) . . ?
C16 C17 Fe2 70.4(4) . . ?
C13 C17 Fe2 69.1(4) . . ?
C16 C17 H17 126.0 . . ?
C13 C17 H17 126.0 . . ?
Fe2 C17 H17 126.1 . . ?
C19 C18 C22 108.1(6) . . ?
C19 C18 Fe2 69.6(4) . . ?
C22 C18 Fe2 69.6(4) . . ?
C19 C18 H18 126.0 . . ?
C22 C18 H18 126.0 . . ?
Fe2 C18 H18 126.4 . . ?
C18 C19 C20 108.6(7) . . ?
C18 C19 Fe2 70.0(4) . . ?
C20 C19 Fe2 70.0(4) . . ?
C18 C19 H19 125.7 . . ?
C20 C19 H19 125.7 . . ?
Fe2 C19 H19 125.9 . . ?
C21 C20 C19 107.7(6) . . ?
C21 C20 Fe2 69.7(4) . . ?
C19 C20 Fe2 69.2(4) . . ?
C21 C20 H20 126.2 . . ?
C19 C20 H20 126.2 . . ?
Fe2 C20 H20 126.5 . . ?
C20 C21 C22 108.5(7) . . ?
C20 C21 Fe2 70.0(4) . . ?
C22 C21 Fe2 69.5(4) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
Fe2 C21 H21 126.3 . . ?
C18 C22 C21 107.2(7) . . ?
C18 C22 Fe2 69.5(4) . . ?
C21 C22 Fe2 69.5(4) . . ?
C18 C22 H22 126.4 . . ?
C21 C22 H22 126.4 . . ?
Fe2 C22 H22 126.2 . . ?
O5 C23 O6 121.4(6) . . ?
O5 C23 C24 118.7(5) . . ?
O6 C23 C24 119.9(6) . . ?
C25 C24 C28 107.5(6) . . ?
C25 C24 C23 127.1(6) . . ?
C28 C24 C23 124.8(6) . . ?
C25 C24 Fe3 70.8(4) . . ?
C28 C24 Fe3 69.2(3) . . ?
C23 C24 Fe3 118.1(4) . . ?
C26 C25 C24 107.8(6) . . ?
C26 C25 Fe3 69.7(4) . . ?
C24 C25 Fe3 68.3(4) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Fe3 C25 H25 127.5 . . ?
C25 C26 C27 108.2(6) . . ?
C25 C26 Fe3 69.8(4) . . ?
C27 C26 Fe3 69.3(4) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
Fe3 C26 H26 126.6 . . ?
C28 C27 C26 108.1(6) . . ?
C28 C27 Fe3 69.0(4) . . ?
C26 C27 Fe3 70.0(4) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
Fe3 C27 H27 126.6 . . ?
C27 C28 C24 108.4(6) . . ?
C27 C28 Fe3 70.6(4) . . ?
C24 C28 Fe3 69.2(4) . . ?
C27 C28 H28 125.8 . . ?
C24 C28 H28 125.8 . . ?
Fe3 C28 H28 125.9 . . ?
C33 C29 C30 107.5(6) . . ?
C33 C29 Fe3 69.7(4) . . ?
C30 C29 Fe3 70.1(4) . . ?
C33 C29 H29 126.2 . . ?
C30 C29 H29 126.2 . . ?
Fe3 C29 H29 125.6 . . ?
C31 C30 C29 108.1(6) . . ?
C31 C30 Fe3 69.7(4) . . ?
C29 C30 Fe3 69.4(4) . . ?
C31 C30 H30 125.9 . . ?
C29 C30 H30 125.9 . . ?
Fe3 C30 H30 126.5 . . ?
C32 C31 C30 108.3(7) . . ?
C32 C31 Fe3 70.0(4) . . ?
C30 C31 Fe3 69.9(4) . . ?
C32 C31 H31 125.8 . . ?
C30 C31 H31 125.8 . . ?
Fe3 C31 H31 125.9 . . ?
C31 C32 C33 107.2(6) . . ?
C31 C32 Fe3 69.7(4) . . ?
C33 C32 Fe3 69.1(4) . . ?
C31 C32 H32 126.4 . . ?
C33 C32 H32 126.4 . . ?
Fe3 C32 H32 126.3 . . ?
C29 C33 C32 108.8(7) . . ?
C29 C33 Fe3 69.9(4) . . ?
C32 C33 Fe3 70.2(4) . . ?
C29 C33 H33 125.6 . . ?
C32 C33 H33 125.6 . . ?
Fe3 C33 H33 125.9 . . ?
O8 C34 N1 124.7(6) . . ?
O8 C34 H34 117.7 . . ?
N1 C34 H34 117.7 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 N2 126.4(8) . . ?
O9 C37 H37 116.8 . . ?
N2 C37 H37 116.8 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 N1 C36 122.5(6) . . ?
C34 N1 C35 121.0(6) . . ?
C36 N1 C35 116.6(6) . . ?
C37 N2 C38 121.8(7) . . ?
C37 N2 C39 120.8(7) . . ?
C38 N2 C39 117.2(7) . . ?
C1 O1 Sm1 91.1(4) . . ?
C1 O2 Sm1 95.0(3) . . ?
C12 O3 Sm1 91.0(4) . . ?
C12 O4 Sm1 95.7(4) . . ?
C23 O5 Sm1 103.2(4) . . ?
C23 O6 Sm1 163.6(4) . 3_665 ?
C23 O6 Sm1 85.8(4) . . ?
Sm1 O6 Sm1 110.41(15) 3_665 . ?
Sm1 O7 H2 133(10) . . ?
Sm1 O7 H1 102(5) . . ?
H2 O7 H1 107(5) . . ?
C34 O8 Sm1 124.3(4) . . ?
C7 Fe1 C2 104.1(3) . . ?
C7 Fe1 C6 120.9(3) . . ?
C2 Fe1 C6 41.4(2) . . ?
C7 Fe1 C3 120.8(3) . . ?
C2 Fe1 C3 41.6(2) . . ?
C6 Fe1 C3 69.2(3) . . ?
C7 Fe1 C8 40.3(3) . . ?
C2 Fe1 C8 120.0(3) . . ?
C6 Fe1 C8 156.6(3) . . ?
C3 Fe1 C8 106.3(3) . . ?
C7 Fe1 C10 68.5(3) . . ?
C2 Fe1 C10 158.7(3) . . ?
C6 Fe1 C10 124.1(3) . . ?
C3 Fe1 C10 159.3(3) . . ?
C8 Fe1 C10 68.0(3) . . ?
C7 Fe1 C11 40.2(3) . . ?
C2 Fe1 C11 120.6(3) . . ?
C6 Fe1 C11 107.1(3) . . ?
C3 Fe1 C11 157.0(3) . . ?
C8 Fe1 C11 67.6(3) . . ?
C10 Fe1 C11 41.1(3) . . ?
C7 Fe1 C9 68.4(3) . . ?
C2 Fe1 C9 157.2(3) . . ?
C6 Fe1 C9 161.0(3) . . ?
C3 Fe1 C9 122.4(3) . . ?
C8 Fe1 C9 40.5(3) . . ?
C10 Fe1 C9 40.4(3) . . ?
C11 Fe1 C9 68.3(3) . . ?
C7 Fe1 C5 158.2(3) . . ?
C2 Fe1 C5 68.5(3) . . ?
C6 Fe1 C5 40.2(3) . . ?
C3 Fe1 C5 68.0(3) . . ?
C8 Fe1 C5 161.2(3) . . ?
C10 Fe1 C5 110.6(3) . . ?
C11 Fe1 C5 124.7(3) . . ?
C9 Fe1 C5 126.1(3) . . ?
C7 Fe1 C4 157.7(3) . . ?
C2 Fe1 C4 68.9(3) . . ?
C6 Fe1 C4 68.5(3) . . ?
C3 Fe1 C4 40.1(3) . . ?
C8 Fe1 C4 123.7(3) . . ?
C10 Fe1 C4 125.3(3) . . ?
C11 Fe1 C4 161.4(3) . . ?
C9 Fe1 C4 109.6(3) . . ?
C5 Fe1 C4 40.6(3) . . ?
C13 Fe2 C14 41.3(2) . . ?
C13 Fe2 C17 41.2(2) . . ?
C14 Fe2 C17 69.5(3) . . ?
C13 Fe2 C19 121.8(3) . . ?
C14 Fe2 C19 105.8(3) . . ?
C17 Fe2 C19 158.8(3) . . ?
C13 Fe2 C18 105.8(3) . . ?
C14 Fe2 C18 120.3(3) . . ?
C17 Fe2 C18 122.9(3) . . ?
C19 Fe2 C18 40.4(3) . . ?
C13 Fe2 C21 158.5(3) . . ?
C14 Fe2 C21 159.6(3) . . ?
C17 Fe2 C21 123.1(3) . . ?
C19 Fe2 C21 68.2(3) . . ?
C18 Fe2 C21 68.6(3) . . ?
C13 Fe2 C22 121.2(3) . . ?
C14 Fe2 C22 156.8(3) . . ?
C17 Fe2 C22 107.3(3) . . ?
C19 Fe2 C22 68.4(3) . . ?
C18 Fe2 C22 40.9(3) . . ?
C21 Fe2 C22 41.0(3) . . ?
C13 Fe2 C20 159.0(3) . . ?
C14 Fe2 C20 122.7(3) . . ?
C17 Fe2 C20 158.8(3) . . ?
C19 Fe2 C20 40.9(3) . . ?
C18 Fe2 C20 68.5(3) . . ?
C21 Fe2 C20 40.2(3) . . ?
C22 Fe2 C20 68.6(3) . . ?
C13 Fe2 C15 69.2(2) . . ?
C14 Fe2 C15 41.1(2) . . ?
C17 Fe2 C15 69.1(3) . . ?
C19 Fe2 C15 121.6(3) . . ?
C18 Fe2 C15 156.8(3) . . ?
C21 Fe2 C15 124.1(3) . . ?
C22 Fe2 C15 161.0(3) . . ?
C20 Fe2 C15 107.6(3) . . ?
C13 Fe2 C16 69.0(2) . . ?
C14 Fe2 C16 69.1(3) . . ?
C17 Fe2 C16 40.9(2) . . ?
C19 Fe2 C16 158.4(3) . . ?
C18 Fe2 C16 160.3(3) . . ?
C21 Fe2 C16 108.9(3) . . ?
C22 Fe2 C16 124.4(3) . . ?
C20 Fe2 C16 123.1(3) . . ?
C15 Fe2 C16 40.9(3) . . ?
C28 Fe3 C24 41.6(2) . . ?
C28 Fe3 C33 105.1(3) . . ?
C24 Fe3 C33 121.9(3) . . ?
C28 Fe3 C29 119.9(3) . . ?
C24 Fe3 C29 106.0(3) . . ?
C33 Fe3 C29 40.5(3) . . ?
C28 Fe3 C31 159.3(3) . . ?
C24 Fe3 C31 158.7(3) . . ?
C33 Fe3 C31 67.9(3) . . ?
C29 Fe3 C31 68.2(3) . . ?
C28 Fe3 C30 156.9(3) . . ?
C24 Fe3 C30 122.1(3) . . ?
C33 Fe3 C30 67.8(3) . . ?
C29 Fe3 C30 40.5(3) . . ?
C31 Fe3 C30 40.4(3) . . ?
C28 Fe3 C32 121.8(3) . . ?
C24 Fe3 C32 158.6(3) . . ?
C33 Fe3 C32 40.6(3) . . ?
C29 Fe3 C32 68.4(3) . . ?
C31 Fe3 C32 40.3(3) . . ?
C30 Fe3 C32 68.0(3) . . ?
C28 Fe3 C27 40.4(3) . . ?
C24 Fe3 C27 69.0(3) . . ?
C33 Fe3 C27 120.3(3) . . ?
C29 Fe3 C27 155.4(3) . . ?
C31 Fe3 C27 124.8(3) . . ?
C30 Fe3 C27 162.2(3) . . ?
C32 Fe3 C27 106.9(3) . . ?
C28 Fe3 C26 68.4(3) . . ?
C24 Fe3 C26 68.7(3) . . ?
C33 Fe3 C26 157.1(3) . . ?
C29 Fe3 C26 161.9(3) . . ?
C31 Fe3 C26 110.0(3) . . ?
C30 Fe3 C26 126.5(3) . . ?
C32 Fe3 C26 122.8(3) . . ?
C27 Fe3 C26 40.7(3) . . ?
C28 Fe3 C25 68.9(3) . . ?
C24 Fe3 C25 40.9(3) . . ?
C33 Fe3 C25 159.7(3) . . ?
C29 Fe3 C25 124.4(3) . . ?
C31 Fe3 C25 124.3(3) . . ?
C30 Fe3 C25 109.7(3) . . ?
C32 Fe3 C25 159.0(3) . . ?
C27 Fe3 C25 68.5(3) . . ?
C26 Fe3 C25 40.5(3) . . ?
O6 Sm1 O2 149.29(14) 3_665 . ?
O6 Sm1 O5 119.04(15) 3_665 . ?
O2 Sm1 O5 82.61(15) . . ?
O6 Sm1 O8 87.28(15) 3_665 . ?
O2 Sm1 O8 87.55(15) . . ?
O5 Sm1 O8 140.58(15) . . ?
O6 Sm1 O4 81.63(14) 3_665 . ?
O2 Sm1 O4 80.98(14) . . ?
O5 Sm1 O4 80.53(14) . . ?
O8 Sm1 O4 135.38(14) . . ?
O6 Sm1 O7 77.21(14) 3_665 . ?
O2 Sm1 O7 129.91(14) . . ?
O5 Sm1 O7 83.25(15) . . ?
O8 Sm1 O7 74.22(15) . . ?
O4 Sm1 O7 142.57(15) . . ?
O6 Sm1 O1 150.96(14) 3_665 . ?
O2 Sm1 O1 52.80(13) . . ?
O5 Sm1 O1 70.93(15) . . ?
O8 Sm1 O1 72.75(14) . . ?
O4 Sm1 O1 127.38(14) . . ?
O7 Sm1 O1 77.16(14) . . ?
O6 Sm1 O3 77.69(14) 3_665 . ?
O2 Sm1 O3 71.63(14) . . ?
O5 Sm1 O3 128.60(14) . . ?
O8 Sm1 O3 82.92(14) . . ?
O4 Sm1 O3 52.51(14) . . ?
O7 Sm1 O3 146.60(14) . . ?
O1 Sm1 O3 119.07(14) . . ?
O6 Sm1 O6 69.59(15) 3_665 . ?
O2 Sm1 O6 126.20(13) . . ?
O5 Sm1 O6 49.53(14) . . ?
O8 Sm1 O6 144.11(13) . . ?
O4 Sm1 O6 69.66(13) . . ?
O7 Sm1 O6 74.12(14) . . ?
O1 Sm1 O6 115.58(13) . . ?
O3 Sm1 O6 116.50(13) . . ?

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
O1 C1 C2 C6 8.6(9) . . . . ?
O2 C1 C2 C6 -170.6(6) . . . . ?
O1 C1 C2 C3 -178.9(6) . . . . ?
O2 C1 C2 C3 1.9(9) . . . . ?
O1 C1 C2 Fe1 94.7(6) . . . . ?
O2 C1 C2 Fe1 -84.4(6) . . . . ?
C6 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C3 C4 -174.2(6) . . . . ?
Fe1 C2 C3 C4 -60.3(5) . . . . ?
C6 C2 C3 Fe1 59.8(4) . . . . ?
C1 C2 C3 Fe1 -113.8(6) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
Fe1 C3 C4 C5 -58.4(5) . . . . ?
C2 C3 C4 Fe1 58.9(4) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
Fe1 C4 C5 C6 -58.4(5) . . . . ?
C3 C4 C5 Fe1 58.1(5) . . . . ?
C4 C5 C6 C2 0.0(8) . . . . ?
Fe1 C5 C6 C2 -59.2(4) . . . . ?
C4 C5 C6 Fe1 59.1(5) . . . . ?
C3 C2 C6 C5 0.3(7) . . . . ?
C1 C2 C6 C5 174.0(6) . . . . ?
Fe1 C2 C6 C5 60.1(5) . . . . ?
C3 C2 C6 Fe1 -59.8(4) . . . . ?
C1 C2 C6 Fe1 113.9(6) . . . . ?
C11 C7 C8 C9 -1.5(8) . . . . ?
Fe1 C7 C8 C9 59.2(5) . . . . ?
C11 C7 C8 Fe1 -60.7(5) . . . . ?
C7 C8 C9 C10 0.5(8) . . . . ?
Fe1 C8 C9 C10 59.2(5) . . . . ?
C7 C8 C9 Fe1 -58.7(5) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
Fe1 C9 C10 C11 59.7(5) . . . . ?
C8 C9 C10 Fe1 -59.2(5) . . . . ?
C8 C7 C11 C10 1.8(8) . . . . ?
Fe1 C7 C11 C10 -58.7(5) . . . . ?
C8 C7 C11 Fe1 60.5(5) . . . . ?
C9 C10 C11 C7 -1.5(8) . . . . ?
Fe1 C10 C11 C7 58.6(5) . . . . ?
C9 C10 C11 Fe1 -60.1(5) . . . . ?
O3 C12 C13 C17 10.5(10) . . . . ?
O4 C12 C13 C17 -170.8(6) . . . . ?
O3 C12 C13 C14 -175.7(6) . . . . ?
O4 C12 C13 C14 3.0(10) . . . . ?
O3 C12 C13 Fe2 98.3(7) . . . . ?
O4 C12 C13 Fe2 -82.9(7) . . . . ?
C17 C13 C14 C15 -0.8(7) . . . . ?
C12 C13 C14 C15 -175.6(6) . . . . ?
Fe2 C13 C14 C15 -59.9(4) . . . . ?
C17 C13 C14 Fe2 59.2(4) . . . . ?
C12 C13 C14 Fe2 -115.7(6) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
Fe2 C14 C15 C16 -58.8(4) . . . . ?
C13 C14 C15 Fe2 59.2(4) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
Fe2 C15 C16 C17 -58.0(4) . . . . ?
C14 C15 C16 Fe2 58.1(4) . . . . ?
C15 C16 C17 C13 -0.6(7) . . . . ?
Fe2 C16 C17 C13 -59.1(4) . . . . ?
C15 C16 C17 Fe2 58.4(4) . . . . ?
C14 C13 C17 C16 0.9(7) . . . . ?
C12 C13 C17 C16 175.5(6) . . . . ?
Fe2 C13 C17 C16 59.9(4) . . . . ?
C14 C13 C17 Fe2 -59.0(4) . . . . ?
C12 C13 C17 Fe2 115.6(7) . . . . ?
C22 C18 C19 C20 0.4(8) . . . . ?
Fe2 C18 C19 C20 59.5(5) . . . . ?
C22 C18 C19 Fe2 -59.2(5) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
Fe2 C19 C20 C21 59.3(5) . . . . ?
C18 C19 C20 Fe2 -59.6(5) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
Fe2 C20 C21 C22 59.0(5) . . . . ?
C19 C20 C21 Fe2 -59.0(5) . . . . ?
C19 C18 C22 C21 -0.3(8) . . . . ?
Fe2 C18 C22 C21 -59.5(5) . . . . ?
C19 C18 C22 Fe2 59.2(5) . . . . ?
C20 C21 C22 C18 0.2(8) . . . . ?
Fe2 C21 C22 C18 59.5(5) . . . . ?
C20 C21 C22 Fe2 -59.4(5) . . . . ?
O5 C23 C24 C25 -173.4(6) . . . . ?
O6 C23 C24 C25 5.9(9) . . . . ?
O5 C23 C24 C28 -3.8(9) . . . . ?
O6 C23 C24 C28 175.5(5) . . . . ?
O5 C23 C24 Fe3 -87.0(6) . . . . ?
O6 C23 C24 Fe3 92.3(6) . . . . ?
C28 C24 C25 C26 -1.1(7) . . . . ?
C23 C24 C25 C26 169.9(6) . . . . ?
Fe3 C24 C25 C26 58.6(4) . . . . ?
C28 C24 C25 Fe3 -59.7(4) . . . . ?
C23 C24 C25 Fe3 111.2(6) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
Fe3 C25 C26 C27 58.8(5) . . . . ?
C24 C25 C26 Fe3 -57.8(4) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
Fe3 C26 C27 C28 58.6(5) . . . . ?
C25 C26 C27 Fe3 -59.1(5) . . . . ?
C26 C27 C28 C24 -0.2(7) . . . . ?
Fe3 C27 C28 C24 59.1(4) . . . . ?
C26 C27 C28 Fe3 -59.3(5) . . . . ?
C25 C24 C28 C27 0.8(7) . . . . ?
C23 C24 C28 C27 -170.4(6) . . . . ?
Fe3 C24 C28 C27 -60.0(5) . . . . ?
C25 C24 C28 Fe3 60.8(4) . . . . ?
C23 C24 C28 Fe3 -110.5(6) . . . . ?
C33 C29 C30 C31 0.7(8) . . . . ?
Fe3 C29 C30 C31 -59.1(5) . . . . ?
C33 C29 C30 Fe3 59.9(5) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
Fe3 C30 C31 C32 -59.6(5) . . . . ?
C29 C30 C31 Fe3 58.9(5) . . . . ?
C30 C31 C32 C33 0.4(8) . . . . ?
Fe3 C31 C32 C33 -59.2(5) . . . . ?
C30 C31 C32 Fe3 59.5(5) . . . . ?
C30 C29 C33 C32 -0.5(8) . . . . ?
Fe3 C29 C33 C32 59.7(5) . . . . ?
C30 C29 C33 Fe3 -60.2(5) . . . . ?
C31 C32 C33 C29 0.1(8) . . . . ?
Fe3 C32 C33 C29 -59.4(5) . . . . ?
C31 C32 C33 Fe3 59.5(5) . . . . ?
O8 C34 N1 C36 0.0(11) . . . . ?
O8 C34 N1 C35 -177.8(7) . . . . ?
O9 C37 N2 C38 177.7(8) . . . . ?
O9 C37 N2 C39 -6.2(13) . . . . ?
O2 C1 O1 Sm1 3.5(6) . . . . ?
C2 C1 O1 Sm1 -175.6(5) . . . . ?
O1 C1 O2 Sm1 -3.7(6) . . . . ?
C2 C1 O2 Sm1 175.5(5) . . . . ?
O4 C12 O3 Sm1 9.3(6) . . . . ?
C13 C12 O3 Sm1 -172.0(5) . . . . ?
O3 C12 O4 Sm1 -9.7(6) . . . . ?
C13 C12 O4 Sm1 171.5(5) . . . . ?
O6 C23 O5 Sm1 -1.7(6) . . . . ?
C24 C23 O5 Sm1 177.6(4) . . . . ?
O5 C23 O6 Sm1 -170.3(10) . . . 3_665 ?
C24 C23 O6 Sm1 10.4(17) . . . 3_665 ?
O5 C23 O6 Sm1 1.5(5) . . . . ?
C24 C23 O6 Sm1 -177.8(5) . . . . ?
N1 C34 O8 Sm1 -170.8(5) . . . . ?

_refine_diff_density_max         2.201
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.166

_shelxl_version_number           2013-4



# start Validation Reply Form
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Bond Without Acceptor  O7       --H2       .     Please Check 
RESPONSE: 

The water molecule with the oxygen atom O7 is involved with the H atom
H1 in an intramolecular hydrogen bond. The second hydrogen atom, H2, is
not involved in any hydrogen bonds for steric reason.

;
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2248461'
loop_
_audit_author_name
_audit_author_address
'Marcus Korb'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-11-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 Fe6 Gd2 N2 O16, 2(C3 H7 N O)'
_chemical_formula_sum            'C78 H86 Fe6 Gd2 N4 O18'
_chemical_formula_weight         2017.10

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'
N N 0.0311 0.0180 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.6899(5)
_cell_length_b                   11.9110(5)
_cell_length_c                   22.3609(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.911(4)
_cell_angle_gamma                90
_cell_volume                     3762.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5533
_cell_measurement_theta_min      3.7520
_cell_measurement_theta_max      71.2210


_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             2020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.227
_exptl_absorpt_coefficient_mu    20.796
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 0 0.0915
9 -2 1 0.1188
7 1 7 0.0979
2 7 3 0.2468
4 -7 -4 0.2078
0 -1 -14 0.1455
0 0 14 0.0992
-2 3 -12 0.1537
8 4 0 0.1418
8 -1 -11 0.1413
0 -3 3 0.2540
-1 0 1 0.1499
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0009 0.0023 -0.0027 0.2863 0.1574 0.0085
8.8408 -1.7095 0.5880 -0.7574 -0.6496 0.0661
6.5983 0.9727 7.1886 -0.6579 -0.5605 -0.5030
2.2227 7.1832 3.0413 -0.5601 0.4332 -0.7062
3.7521 -6.9976 -3.6983 -0.0213 -0.7004 0.7135
0.2538 -1.3834 -13.8202 0.0056 0.4463 0.8949
0.4368 0.1365 13.7526 -0.0099 -0.5975 -0.8018
-1.9193 2.6468 -12.0163 0.0181 0.8643 0.5027
7.7221 4.2874 -0.4728 -0.9511 0.0215 -0.3080
7.5839 -0.7712 -11.4975 -0.7179 0.0213 0.6959
-0.4973 -3.4641 2.8381 0.2273 -0.4229 0.0915
-0.7618 0.0150 1.0958 0.0750 -0.0055 -0.0619
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.647
_oxdiff_exptl_absorpt_empirical_full_max 2.740
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14950
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.128
_diffrn_reflns_theta_max         72.350
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7264
_reflns_number_gt                6201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_computing_molecular_graphics    'Diamond 4.6.8'
_computing_publication_material  'Diamond 4.6.8'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+1.1875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7264
_refine_ls_number_parameters     493
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.1543(3) 0.9257(5) 0.0684(2) 0.0203(10) Uani 1 1 d . . . . .
C2 C 0.2079(3) 0.8247(5) 0.0961(2) 0.0215(10) Uani 1 1 d . . . . .
C3 C 0.3051(4) 0.8245(5) 0.1330(2) 0.0243(11) Uani 1 1 d . . . . .
H3 H 0.3425 0.8887 0.1486 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3349(4) 0.7099(6) 0.1420(2) 0.0298(12) Uani 1 1 d . . . . .
H4 H 0.3959 0.6843 0.1646 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2576(4) 0.6415(5) 0.1112(3) 0.0295(12) Uani 1 1 d . . . . .
H5 H 0.2581 0.5618 0.1096 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1791(4) 0.7111(5) 0.0832(2) 0.0268(11) Uani 1 1 d . . . . .
H6 H 0.1182 0.6863 0.0600 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2830(4) 0.8479(5) -0.0270(3) 0.0298(12) Uani 1 1 d . . . . .
H7 H 0.2469 0.9147 -0.0377 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3774(4) 0.8410(5) 0.0103(3) 0.0290(12) Uani 1 1 d . . . . .
H8 H 0.4160 0.9024 0.0290 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4050(4) 0.7251(6) 0.0148(3) 0.0312(12) Uani 1 1 d . . . . .
H9 H 0.4650 0.6961 0.0370 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3277(4) 0.6626(5) -0.0192(3) 0.0311(12) Uani 1 1 d . . . . .
H10 H 0.3263 0.5833 -0.0239 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2512(4) 0.7366(6) -0.0457(2) 0.0315(13) Uani 1 1 d . . . . .
H11 H 0.1904 0.7159 -0.0711 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1052(3) 1.1408(5) -0.0995(2) 0.0199(10) Uani 1 1 d . . . . .
C13 C 0.1321(3) 1.1344(5) -0.1586(2) 0.0206(10) Uani 1 1 d . . . . .
C14 C 0.1758(4) 1.0380(5) -0.1779(2) 0.0250(11) Uani 1 1 d . . . . .
H14 H 0.1877 0.9677 -0.1570 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1979(4) 1.0675(5) -0.2341(2) 0.0263(11) Uani 1 1 d . . . . .
H15 H 0.2267 1.0196 -0.2576 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1698(4) 1.1802(5) -0.2490(2) 0.0266(11) Uani 1 1 d . . . . .
H16 H 0.1769 1.2211 -0.2839 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1289(3) 1.2215(5) -0.2024(2) 0.0232(10) Uani 1 1 d . . . . .
H17 H 0.1038 1.2946 -0.2009 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3392(4) 1.2149(6) -0.0738(2) 0.0280(12) Uani 1 1 d . . . . .
H18 H 0.3156 1.2160 -0.0383 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3824(4) 1.1216(6) -0.0950(2) 0.0291(12) Uani 1 1 d . . . . .
H19 H 0.3923 1.0494 -0.0763 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4081(4) 1.1557(6) -0.1488(3) 0.0317(13) Uani 1 1 d . . . . .
H20 H 0.4391 1.1102 -0.1722 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3801(4) 1.2682(6) -0.1619(3) 0.0347(14) Uani 1 1 d . . . . .
H21 H 0.3882 1.3112 -0.1958 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3374(4) 1.3066(6) -0.1153(3) 0.0320(13) Uani 1 1 d . . . . .
H22 H 0.3126 1.3794 -0.1124 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2380(4) 1.2805(5) 0.0810(2) 0.0222(10) Uani 1 1 d . . . . .
C24 C 0.3264(4) 1.3426(5) 0.1095(2) 0.0235(11) Uani 1 1 d . . . . .
C25 C 0.3667(4) 1.3614(5) 0.1744(2) 0.0263(11) Uani 1 1 d . . . . .
H25 H 0.3393 1.3419 0.2068 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4553(4) 1.4147(5) 0.1816(3) 0.0304(12) Uani 1 1 d . . . . .
H26 H 0.4975 1.4376 0.2199 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4706(4) 1.4282(5) 0.1218(3) 0.0313(12) Uani 1 1 d . . . . .
H27 H 0.5248 1.4610 0.1134 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3919(4) 1.3847(5) 0.0773(2) 0.0252(11) Uani 1 1 d . . . . .
H28 H 0.3832 1.3833 0.0337 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4584(4) 1.1112(5) 0.1831(3) 0.0334(13) Uani 1 1 d . . . . .
H29 H 0.4295 1.0940 0.2151 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5518(4) 1.1561(5) 0.1915(3) 0.0331(13) Uani 1 1 d . . . . .
H30 H 0.5958 1.1732 0.2302 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5666(4) 1.1705(5) 0.1318(3) 0.0290(12) Uani 1 1 d . . . . .
H31 H 0.6219 1.1995 0.1233 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4829(4) 1.1331(5) 0.0871(3) 0.0282(12) Uani 1 1 d . . . . .
H32 H 0.4732 1.1326 0.0433 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4171(4) 1.0972(5) 0.1185(3) 0.0301(12) Uani 1 1 d . . . . .
H33 H 0.3556 1.0686 0.0995 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0050(4) 1.3690(5) 0.0837(2) 0.0286(12) Uani 1 1 d . . . . .
H34 H 0.0463 1.3379 0.1203 0.034 Uiso 1 1 calc R U . . .
C35 C -0.1126(4) 1.5091(6) 0.0379(3) 0.0348(13) Uani 1 1 d . . . . .
H35A H -0.1418 1.5735 0.0527 0.052 Uiso 1 1 calc R U . . .
H35B H -0.1617 1.4548 0.0180 0.052 Uiso 1 1 calc R U . . .
H35C H -0.0797 1.5347 0.0077 0.052 Uiso 1 1 calc R U . . .
C36 C -0.0356(6) 1.5059(6) 0.1517(3) 0.0456(17) Uani 1 1 d . . . . .
H36A H -0.0778 1.5709 0.1475 0.068 Uiso 1 1 calc R U . . .
H36B H 0.0300 1.5300 0.1697 0.068 Uiso 1 1 calc R U . . .
H36C H -0.0526 1.4501 0.1790 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1138(5) 0.9328(7) 0.2135(3) 0.0416(16) Uani 1 1 d . . . . .
H37 H 0.0636 0.8952 0.1845 0.050 Uiso 1 1 calc R U . . .
C38 C 0.1714(7) 0.7495(7) 0.2495(4) 0.058(2) Uani 1 1 d . . . . .
H38A H 0.2259 0.7168 0.2801 0.087 Uiso 1 1 calc R U . . .
H38B H 0.1698 0.7222 0.2079 0.087 Uiso 1 1 calc R U . . .
H38C H 0.1130 0.7274 0.2595 0.087 Uiso 1 1 calc R U . . .
C39 C 0.2634(6) 0.9178(8) 0.2910(4) 0.057(2) Uani 1 1 d . . . . .
H39A H 0.3030 0.8582 0.3151 0.086 Uiso 1 1 calc R U . . .
H39B H 0.2462 0.9712 0.3194 0.086 Uiso 1 1 calc R U . . .
H39C H 0.2987 0.9570 0.2659 0.086 Uiso 1 1 calc R U . . .
N1 N -0.0452(3) 1.4561(5) 0.0902(2) 0.0300(10) Uani 1 1 d . . . . .
N2 N 0.1793(4) 0.8696(5) 0.2510(2) 0.0376(12) Uani 1 1 d . . . . .
O1 O 0.0699(2) 0.9181(3) 0.03318(15) 0.0228(7) Uani 1 1 d . . . . .
O2 O 0.1939(2) 1.0200(3) 0.08016(16) 0.0244(8) Uani 1 1 d . . . . .
O3 O 0.1244(2) 1.0567(3) -0.06215(15) 0.0208(7) Uani 1 1 d . . . . .
O4 O 0.0619(2) 1.2249(3) -0.08709(15) 0.0214(7) Uani 1 1 d . . . . .
O5 O 0.2167(2) 1.2580(3) 0.02315(15) 0.0233(8) Uani 1 1 d . . . . .
O6 O 0.1850(2) 1.2499(3) 0.11329(15) 0.0232(8) Uani 1 1 d . . . . .
O7 O 0.0030(3) 1.3231(4) 0.03293(16) 0.0262(8) Uani 1 1 d . . . . .
O8 O 0.1124(4) 1.0366(5) 0.2130(2) 0.0454(12) Uani 1 1 d . . . . .
Fe1 Fe 0.29154(5) 0.74986(7) 0.04934(3) 0.02342(18) Uani 1 1 d . . . . .
Fe2 Fe 0.26489(5) 1.17186(7) -0.16252(3) 0.01970(17) Uani 1 1 d . . . . .
Fe3 Fe 0.45133(5) 1.26136(7) 0.13885(3) 0.02102(18) Uani 1 1 d . . . . .
Gd1 Gd 0.07981(2) 1.14953(2) 0.02186(2) 0.01764(10) Uani 1 1 d . . . . .
O9 O 0.0032(3) 1.1151(3) 0.10318(15) 0.0234(7) Uani 1 1 d D . . . .
H2 H -0.042(3) 1.057(4) 0.092(3) 0.028 Uiso 1 1 d D U . . .
H1 H 0.034(4) 1.089(5) 0.1438(14) 0.028 Uiso 1 1 d D U . . .


_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
C1 O2 1.259(7) . ?
C1 O1 1.276(6) . ?
C1 C2 1.478(7) . ?
C2 C6 1.424(8) . ?
C2 C3 1.440(7) . ?
C2 Fe1 2.025(5) . ?
C3 C4 1.431(8) . ?
C3 Fe1 2.032(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(9) . ?
C4 Fe1 2.050(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(8) . ?
C5 Fe1 2.052(6) . ?
C5 H5 0.9500 . ?
C6 Fe1 2.050(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(8) . ?
C7 C11 1.429(9) . ?
C7 Fe1 2.042(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.434(9) . ?
C8 Fe1 2.034(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(9) . ?
C9 Fe1 2.041(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(9) . ?
C10 Fe1 2.038(6) . ?
C10 H10 0.9500 . ?
C11 Fe1 2.049(5) . ?
C11 H11 0.9500 . ?
C12 O4 1.257(7) . ?
C12 O3 1.285(6) . ?
C12 C13 1.481(6) . ?
C13 C17 1.419(7) . ?
C13 C14 1.439(8) . ?
C13 Fe2 2.026(5) . ?
C14 C15 1.426(7) . ?
C14 Fe2 2.032(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(9) . ?
C15 Fe2 2.052(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.425(7) . ?
C16 Fe2 2.054(5) . ?
C16 H16 0.9500 . ?
C17 Fe2 2.040(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(8) . ?
C18 C22 1.428(9) . ?
C18 Fe2 2.050(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.416(8) . ?
C19 Fe2 2.047(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(10) . ?
C20 Fe2 2.051(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.431(9) . ?
C21 Fe2 2.042(6) . ?
C21 H21 0.9500 . ?
C22 Fe2 2.052(6) . ?
C22 H22 0.9500 . ?
C23 O6 1.253(6) . ?
C23 O5 1.274(6) . ?
C23 C24 1.478(7) . ?
C24 C25 1.427(7) . ?
C24 C28 1.439(8) . ?
C24 Fe3 2.018(5) . ?
C25 C26 1.417(8) . ?
C25 Fe3 2.034(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.425(8) . ?
C26 Fe3 2.055(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(8) . ?
C27 Fe3 2.058(6) . ?
C27 H27 0.9500 . ?
C28 Fe3 2.038(5) . ?
C28 H28 0.9500 . ?
C29 C33 1.415(9) . ?
C29 C30 1.435(9) . ?
C29 Fe3 2.032(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.421(8) . ?
C30 Fe3 2.045(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.426(8) . ?
C31 Fe3 2.052(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(8) . ?
C32 Fe3 2.045(6) . ?
C32 H32 0.9500 . ?
C33 Fe3 2.039(6) . ?
C33 H33 0.9500 . ?
C34 O7 1.253(7) . ?
C34 N1 1.304(8) . ?
C34 H34 0.9500 . ?
C35 N1 1.453(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N1 1.470(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O8 1.236(9) . ?
C37 N2 1.324(9) . ?
C37 H37 0.9500 . ?
C38 N2 1.436(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N2 1.432(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O1 Gd1 2.349(4) 3_575 ?
O1 Gd1 2.776(4) . ?
O2 Gd1 2.385(4) . ?
O3 Gd1 2.419(3) . ?
O4 Gd1 2.541(3) . ?
O5 Gd1 2.383(4) . ?
O6 Gd1 2.503(3) . ?
O7 Gd1 2.400(4) . ?
Gd1 O1 2.349(4) 3_575 ?
Gd1 O9 2.422(3) . ?
O9 H2 0.94(2) . ?
O9 H1 0.95(2) . ?

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



O2 C1 O1 120.5(5) . . ?
O2 C1 C2 118.4(4) . . ?
O1 C1 C2 121.1(5) . . ?
C6 C2 C3 107.9(5) . . ?
C6 C2 C1 126.4(5) . . ?
C3 C2 C1 124.9(5) . . ?
C6 C2 Fe1 70.5(3) . . ?
C3 C2 Fe1 69.5(3) . . ?
C1 C2 Fe1 118.1(3) . . ?
C4 C3 C2 107.4(5) . . ?
C4 C3 Fe1 70.2(3) . . ?
C2 C3 Fe1 69.0(3) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Fe1 C3 H3 126.1 . . ?
C5 C4 C3 107.9(5) . . ?
C5 C4 Fe1 69.9(3) . . ?
C3 C4 Fe1 68.8(3) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.8 . . ?
C4 C5 C6 109.0(5) . . ?
C4 C5 Fe1 69.8(3) . . ?
C6 C5 Fe1 69.7(3) . . ?
C4 C5 H5 125.5 . . ?
C6 C5 H5 125.5 . . ?
Fe1 C5 H5 126.6 . . ?
C5 C6 C2 107.8(5) . . ?
C5 C6 Fe1 69.8(3) . . ?
C2 C6 Fe1 68.6(3) . . ?
C5 C6 H6 126.1 . . ?
C2 C6 H6 126.1 . . ?
Fe1 C6 H6 127.0 . . ?
C8 C7 C11 108.0(5) . . ?
C8 C7 Fe1 69.4(3) . . ?
C11 C7 Fe1 69.8(3) . . ?
C8 C7 H7 126.0 . . ?
C11 C7 H7 126.0 . . ?
Fe1 C7 H7 126.3 . . ?
C7 C8 C9 108.1(5) . . ?
C7 C8 Fe1 70.1(3) . . ?
C9 C8 Fe1 69.6(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 125.9 . . ?
C10 C9 C8 107.6(5) . . ?
C10 C9 Fe1 69.9(3) . . ?
C8 C9 Fe1 69.1(3) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 126.3 . . ?
C9 C10 C11 109.2(6) . . ?
C9 C10 Fe1 70.1(3) . . ?
C11 C10 Fe1 70.1(3) . . ?
C9 C10 H10 125.4 . . ?
C11 C10 H10 125.4 . . ?
Fe1 C10 H10 126.0 . . ?
C10 C11 C7 107.2(5) . . ?
C10 C11 Fe1 69.2(3) . . ?
C7 C11 Fe1 69.3(3) . . ?
C10 C11 H11 126.4 . . ?
C7 C11 H11 126.4 . . ?
Fe1 C11 H11 126.6 . . ?
O4 C12 O3 120.8(4) . . ?
O4 C12 C13 120.8(5) . . ?
O3 C12 C13 118.3(5) . . ?
C17 C13 C14 108.0(4) . . ?
C17 C13 C12 127.7(5) . . ?
C14 C13 C12 124.0(5) . . ?
C17 C13 Fe2 70.1(3) . . ?
C14 C13 Fe2 69.4(3) . . ?
C12 C13 Fe2 121.5(3) . . ?
C15 C14 C13 107.2(5) . . ?
C15 C14 Fe2 70.3(3) . . ?
C13 C14 Fe2 69.0(3) . . ?
C15 C14 H14 126.4 . . ?
C13 C14 H14 126.4 . . ?
Fe2 C14 H14 125.8 . . ?
C16 C15 C14 108.6(5) . . ?
C16 C15 Fe2 69.9(3) . . ?
C14 C15 Fe2 68.8(3) . . ?
C16 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
Fe2 C15 H15 127.2 . . ?
C15 C16 C17 108.0(5) . . ?
C15 C16 Fe2 69.7(3) . . ?
C17 C16 Fe2 69.1(3) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe2 C16 H16 126.8 . . ?
C13 C17 C16 108.2(5) . . ?
C13 C17 Fe2 69.1(3) . . ?
C16 C17 Fe2 70.2(3) . . ?
C13 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
Fe2 C17 H17 126.4 . . ?
C19 C18 C22 108.2(5) . . ?
C19 C18 Fe2 69.6(3) . . ?
C22 C18 Fe2 69.7(3) . . ?
C19 C18 H18 125.9 . . ?
C22 C18 H18 125.9 . . ?
Fe2 C18 H18 126.4 . . ?
C20 C19 C18 107.8(5) . . ?
C20 C19 Fe2 69.9(3) . . ?
C18 C19 Fe2 69.8(3) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Fe2 C19 H19 125.8 . . ?
C21 C20 C19 108.6(5) . . ?
C21 C20 Fe2 69.5(3) . . ?
C19 C20 Fe2 69.7(3) . . ?
C21 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
Fe2 C20 H20 126.7 . . ?
C20 C21 C22 108.3(5) . . ?
C20 C21 Fe2 70.2(3) . . ?
C22 C21 Fe2 69.9(3) . . ?
C20 C21 H21 125.9 . . ?
C22 C21 H21 125.9 . . ?
Fe2 C21 H21 125.6 . . ?
C18 C22 C21 107.2(6) . . ?
C18 C22 Fe2 69.5(3) . . ?
C21 C22 Fe2 69.2(3) . . ?
C18 C22 H22 126.4 . . ?
C21 C22 H22 126.4 . . ?
Fe2 C22 H22 126.4 . . ?
O6 C23 O5 120.3(5) . . ?
O6 C23 C24 120.6(4) . . ?
O5 C23 C24 119.0(5) . . ?
C25 C24 C28 107.8(5) . . ?
C25 C24 C23 126.0(5) . . ?
C28 C24 C23 126.0(5) . . ?
C25 C24 Fe3 70.0(3) . . ?
C28 C24 Fe3 70.0(3) . . ?
C23 C24 Fe3 120.9(4) . . ?
C26 C25 C24 107.3(5) . . ?
C26 C25 Fe3 70.5(3) . . ?
C24 C25 Fe3 68.8(3) . . ?
C26 C25 H25 126.3 . . ?
C24 C25 H25 126.3 . . ?
Fe3 C25 H25 126.0 . . ?
C25 C26 C27 108.7(5) . . ?
C25 C26 Fe3 69.0(3) . . ?
C27 C26 Fe3 69.8(3) . . ?
C25 C26 H26 125.7 . . ?
C27 C26 H26 125.7 . . ?
Fe3 C26 H26 127.1 . . ?
C28 C27 C26 108.2(5) . . ?
C28 C27 Fe3 69.3(3) . . ?
C26 C27 Fe3 69.6(4) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe3 C27 H27 126.8 . . ?
C27 C28 C24 108.0(5) . . ?
C27 C28 Fe3 70.7(3) . . ?
C24 C28 Fe3 68.5(3) . . ?
C27 C28 H28 126.0 . . ?
C24 C28 H28 126.0 . . ?
Fe3 C28 H28 126.4 . . ?
C33 C29 C30 107.8(5) . . ?
C33 C29 Fe3 69.9(3) . . ?
C30 C29 Fe3 69.9(3) . . ?
C33 C29 H29 126.1 . . ?
C30 C29 H29 126.1 . . ?
Fe3 C29 H29 125.7 . . ?
C31 C30 C29 107.9(5) . . ?
C31 C30 Fe3 70.0(3) . . ?
C29 C30 Fe3 68.9(3) . . ?
C31 C30 H30 126.0 . . ?
C29 C30 H30 126.0 . . ?
Fe3 C30 H30 126.7 . . ?
C30 C31 C32 107.2(5) . . ?
C30 C31 Fe3 69.4(3) . . ?
C32 C31 Fe3 69.4(3) . . ?
C30 C31 H31 126.4 . . ?
C32 C31 H31 126.4 . . ?
Fe3 C31 H31 126.4 . . ?
C33 C32 C31 108.9(5) . . ?
C33 C32 Fe3 69.6(3) . . ?
C31 C32 Fe3 69.9(3) . . ?
C33 C32 H32 125.6 . . ?
C31 C32 H32 125.6 . . ?
Fe3 C32 H32 126.5 . . ?
C32 C33 C29 108.2(5) . . ?
C32 C33 Fe3 70.1(3) . . ?
C29 C33 Fe3 69.4(4) . . ?
C32 C33 H33 125.9 . . ?
C29 C33 H33 125.9 . . ?
Fe3 C33 H33 126.2 . . ?
O7 C34 N1 125.1(5) . . ?
O7 C34 H34 117.5 . . ?
N1 C34 H34 117.5 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 C37 N2 125.6(6) . . ?
O8 C37 H37 117.2 . . ?
N2 C37 H37 117.2 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 N1 C35 122.5(5) . . ?
C34 N1 C36 120.9(5) . . ?
C35 N1 C36 116.6(5) . . ?
C37 N2 C39 121.4(7) . . ?
C37 N2 C38 120.8(6) . . ?
C39 N2 C38 117.7(7) . . ?
C1 O1 Gd1 163.5(4) . 3_575 ?
C1 O1 Gd1 85.4(3) . . ?
Gd1 O1 Gd1 110.95(14) 3_575 . ?
C1 O2 Gd1 104.4(3) . . ?
C12 O3 Gd1 95.2(3) . . ?
C12 O4 Gd1 90.2(3) . . ?
C23 O5 Gd1 95.7(3) . . ?
C23 O6 Gd1 90.6(3) . . ?
C34 O7 Gd1 125.0(4) . . ?
C2 Fe1 C3 41.57(19) . . ?
C2 Fe1 C8 121.5(2) . . ?
C3 Fe1 C8 104.3(2) . . ?
C2 Fe1 C10 158.8(2) . . ?
C3 Fe1 C10 159.3(2) . . ?
C8 Fe1 C10 68.2(2) . . ?
C2 Fe1 C9 158.8(2) . . ?
C3 Fe1 C9 121.8(2) . . ?
C8 Fe1 C9 41.2(2) . . ?
C10 Fe1 C9 40.0(2) . . ?
C2 Fe1 C7 105.8(2) . . ?
C3 Fe1 C7 119.2(2) . . ?
C8 Fe1 C7 40.5(2) . . ?
C10 Fe1 C7 68.4(2) . . ?
C9 Fe1 C7 68.7(2) . . ?
C2 Fe1 C11 121.7(2) . . ?
C3 Fe1 C11 156.3(2) . . ?
C8 Fe1 C11 68.5(2) . . ?
C10 Fe1 C11 40.7(2) . . ?
C9 Fe1 C11 68.3(2) . . ?
C7 Fe1 C11 40.9(3) . . ?
C2 Fe1 C4 69.2(2) . . ?
C3 Fe1 C4 41.0(2) . . ?
C8 Fe1 C4 120.0(2) . . ?
C10 Fe1 C4 124.7(2) . . ?
C9 Fe1 C4 106.8(2) . . ?
C7 Fe1 C4 155.2(3) . . ?
C11 Fe1 C4 162.1(3) . . ?
C2 Fe1 C6 40.9(2) . . ?
C3 Fe1 C6 69.1(2) . . ?
C8 Fe1 C6 159.5(2) . . ?
C10 Fe1 C6 124.4(2) . . ?
C9 Fe1 C6 158.7(3) . . ?
C7 Fe1 C6 124.5(2) . . ?
C11 Fe1 C6 109.4(2) . . ?
C4 Fe1 C6 68.5(2) . . ?
C2 Fe1 C5 68.6(2) . . ?
C3 Fe1 C5 68.6(2) . . ?
C8 Fe1 C5 156.9(2) . . ?
C10 Fe1 C5 110.4(3) . . ?
C9 Fe1 C5 122.6(2) . . ?
C7 Fe1 C5 162.3(2) . . ?
C11 Fe1 C5 126.6(3) . . ?
C4 Fe1 C5 40.3(2) . . ?
C6 Fe1 C5 40.5(2) . . ?
C13 Fe2 C14 41.5(2) . . ?
C13 Fe2 C17 40.9(2) . . ?
C14 Fe2 C17 69.2(2) . . ?
C13 Fe2 C21 158.4(3) . . ?
C14 Fe2 C21 159.5(3) . . ?
C17 Fe2 C21 123.4(3) . . ?
C13 Fe2 C19 122.0(2) . . ?
C14 Fe2 C19 105.6(2) . . ?
C17 Fe2 C19 159.1(2) . . ?
C21 Fe2 C19 68.2(2) . . ?
C13 Fe2 C18 106.0(2) . . ?
C14 Fe2 C18 120.5(2) . . ?
C17 Fe2 C18 123.3(2) . . ?
C21 Fe2 C18 68.4(2) . . ?
C19 Fe2 C18 40.7(2) . . ?
C13 Fe2 C20 158.9(3) . . ?
C14 Fe2 C20 122.6(3) . . ?
C17 Fe2 C20 159.2(2) . . ?
C21 Fe2 C20 40.3(3) . . ?
C19 Fe2 C20 40.4(2) . . ?
C18 Fe2 C20 68.1(2) . . ?
C13 Fe2 C22 121.3(2) . . ?
C14 Fe2 C22 157.0(2) . . ?
C17 Fe2 C22 107.9(2) . . ?
C21 Fe2 C22 40.9(2) . . ?
C19 Fe2 C22 68.6(3) . . ?
C18 Fe2 C22 40.7(2) . . ?
C20 Fe2 C22 68.3(3) . . ?
C13 Fe2 C15 68.9(2) . . ?
C14 Fe2 C15 40.9(2) . . ?
C17 Fe2 C15 68.4(2) . . ?
C21 Fe2 C15 124.4(2) . . ?
C19 Fe2 C15 121.7(3) . . ?
C18 Fe2 C15 157.0(3) . . ?
C20 Fe2 C15 108.2(2) . . ?
C22 Fe2 C15 161.0(2) . . ?
C13 Fe2 C16 68.7(2) . . ?
C14 Fe2 C16 68.8(2) . . ?
C17 Fe2 C16 40.7(2) . . ?
C21 Fe2 C16 109.1(2) . . ?
C19 Fe2 C16 158.0(2) . . ?
C18 Fe2 C16 160.6(3) . . ?
C20 Fe2 C16 123.4(2) . . ?
C22 Fe2 C16 124.8(3) . . ?
C15 Fe2 C16 40.4(2) . . ?
C24 Fe3 C29 120.1(2) . . ?
C24 Fe3 C25 41.2(2) . . ?
C29 Fe3 C25 106.3(2) . . ?
C24 Fe3 C28 41.6(2) . . ?
C29 Fe3 C28 156.6(2) . . ?
C25 Fe3 C28 69.3(2) . . ?
C24 Fe3 C33 103.9(2) . . ?
C29 Fe3 C33 40.7(2) . . ?
C25 Fe3 C33 120.6(2) . . ?
C28 Fe3 C33 120.4(2) . . ?
C24 Fe3 C32 120.1(2) . . ?
C29 Fe3 C32 68.2(2) . . ?
C25 Fe3 C32 156.4(2) . . ?
C28 Fe3 C32 106.2(2) . . ?
C33 Fe3 C32 40.3(2) . . ?
C24 Fe3 C30 158.3(2) . . ?
C29 Fe3 C30 41.2(3) . . ?
C25 Fe3 C30 123.7(2) . . ?
C28 Fe3 C30 159.8(3) . . ?
C33 Fe3 C30 68.6(2) . . ?
C32 Fe3 C30 68.2(2) . . ?
C24 Fe3 C31 157.5(2) . . ?
C29 Fe3 C31 68.9(3) . . ?
C25 Fe3 C31 160.8(2) . . ?
C28 Fe3 C31 122.6(2) . . ?
C33 Fe3 C31 68.6(2) . . ?
C32 Fe3 C31 40.8(2) . . ?
C30 Fe3 C31 40.6(2) . . ?
C24 Fe3 C26 68.4(2) . . ?
C29 Fe3 C26 124.4(3) . . ?
C25 Fe3 C26 40.5(2) . . ?
C28 Fe3 C26 68.0(2) . . ?
C33 Fe3 C26 158.5(2) . . ?
C32 Fe3 C26 160.9(2) . . ?
C30 Fe3 C26 110.7(2) . . ?
C31 Fe3 C26 125.9(2) . . ?
C24 Fe3 C27 68.6(2) . . ?
C29 Fe3 C27 161.6(3) . . ?
C25 Fe3 C27 68.7(2) . . ?
C28 Fe3 C27 40.0(2) . . ?
C33 Fe3 C27 157.3(2) . . ?
C32 Fe3 C27 123.5(2) . . ?
C30 Fe3 C27 125.8(3) . . ?
C31 Fe3 C27 109.7(3) . . ?
C26 Fe3 C27 40.5(2) . . ?
O1 Gd1 O5 149.08(12) 3_575 . ?
O1 Gd1 O2 118.77(13) 3_575 . ?
O5 Gd1 O2 83.11(13) . . ?
O1 Gd1 O7 87.15(13) 3_575 . ?
O5 Gd1 O7 87.17(13) . . ?
O2 Gd1 O7 141.29(12) . . ?
O1 Gd1 O3 81.40(12) 3_575 . ?
O5 Gd1 O3 81.37(12) . . ?
O2 Gd1 O3 80.20(12) . . ?
O7 Gd1 O3 135.11(12) . . ?
O1 Gd1 O9 76.94(12) 3_575 . ?
O5 Gd1 O9 130.31(12) . . ?
O2 Gd1 O9 83.21(13) . . ?
O7 Gd1 O9 74.92(13) . . ?
O3 Gd1 O9 141.84(13) . . ?
O1 Gd1 O6 150.64(12) 3_575 . ?
O5 Gd1 O6 53.23(11) . . ?
O2 Gd1 O6 71.25(13) . . ?
O7 Gd1 O6 72.95(12) . . ?
O3 Gd1 O6 127.91(11) . . ?
O9 Gd1 O6 77.14(12) . . ?
O1 Gd1 O4 77.47(11) 3_575 . ?
O5 Gd1 O4 71.66(11) . . ?
O2 Gd1 O4 128.68(12) . . ?
O7 Gd1 O4 82.33(12) . . ?
O3 Gd1 O4 52.85(12) . . ?
O9 Gd1 O4 146.34(12) . . ?
O6 Gd1 O4 119.52(12) . . ?
O1 Gd1 O1 69.05(14) 3_575 . ?
O5 Gd1 O1 127.03(12) . . ?
O2 Gd1 O1 49.78(12) . . ?
O7 Gd1 O1 143.93(12) . . ?
O3 Gd1 O1 69.46(11) . . ?
O9 Gd1 O1 73.55(12) . . ?
O6 Gd1 O1 115.84(11) . . ?
O4 Gd1 O1 116.36(11) . . ?
Gd1 O9 H2 111(4) . . ?
Gd1 O9 H1 126(4) . . ?
H2 O9 H1 97(3) . . ?

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
O2 C1 C2 C6 -173.1(5) . . . . ?
O1 C1 C2 C6 6.7(8) . . . . ?
O2 C1 C2 C3 -4.0(7) . . . . ?
O1 C1 C2 C3 175.8(4) . . . . ?
O2 C1 C2 Fe1 -87.5(5) . . . . ?
O1 C1 C2 Fe1 92.3(5) . . . . ?
C6 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C3 C4 -170.5(4) . . . . ?
Fe1 C2 C3 C4 -59.9(4) . . . . ?
C6 C2 C3 Fe1 60.2(4) . . . . ?
C1 C2 C3 Fe1 -110.6(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
Fe1 C3 C4 C5 -59.2(4) . . . . ?
C2 C3 C4 Fe1 59.2(3) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
Fe1 C4 C5 C6 -58.8(4) . . . . ?
C3 C4 C5 Fe1 58.5(4) . . . . ?
C4 C5 C6 C2 0.6(6) . . . . ?
Fe1 C5 C6 C2 -58.3(4) . . . . ?
C4 C5 C6 Fe1 58.8(4) . . . . ?
C3 C2 C6 C5 -0.5(6) . . . . ?
C1 C2 C6 C5 170.1(5) . . . . ?
Fe1 C2 C6 C5 59.0(4) . . . . ?
C3 C2 C6 Fe1 -59.6(3) . . . . ?
C1 C2 C6 Fe1 111.0(5) . . . . ?
C11 C7 C8 C9 0.1(6) . . . . ?
Fe1 C7 C8 C9 59.5(4) . . . . ?
C11 C7 C8 Fe1 -59.4(4) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
Fe1 C8 C9 C10 59.5(4) . . . . ?
C7 C8 C9 Fe1 -59.7(4) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
Fe1 C9 C10 C11 59.3(4) . . . . ?
C8 C9 C10 Fe1 -59.1(4) . . . . ?
C9 C10 C11 C7 -0.2(6) . . . . ?
Fe1 C10 C11 C7 59.1(4) . . . . ?
C9 C10 C11 Fe1 -59.4(4) . . . . ?
C8 C7 C11 C10 0.1(6) . . . . ?
Fe1 C7 C11 C10 -59.1(4) . . . . ?
C8 C7 C11 Fe1 59.2(4) . . . . ?
O4 C12 C13 C17 11.0(8) . . . . ?
O3 C12 C13 C17 -171.3(5) . . . . ?
O4 C12 C13 C14 -175.6(5) . . . . ?
O3 C12 C13 C14 2.1(7) . . . . ?
O4 C12 C13 Fe2 99.2(5) . . . . ?
O3 C12 C13 Fe2 -83.1(5) . . . . ?
C17 C13 C14 C15 -0.6(6) . . . . ?
C12 C13 C14 C15 -175.1(4) . . . . ?
Fe2 C13 C14 C15 -60.3(4) . . . . ?
C17 C13 C14 Fe2 59.7(3) . . . . ?
C12 C13 C14 Fe2 -114.9(5) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
Fe2 C14 C15 C16 -58.7(4) . . . . ?
C13 C14 C15 Fe2 59.5(3) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
Fe2 C15 C16 C17 -58.7(3) . . . . ?
C14 C15 C16 Fe2 58.0(4) . . . . ?
C14 C13 C17 C16 0.2(6) . . . . ?
C12 C13 C17 C16 174.5(5) . . . . ?
Fe2 C13 C17 C16 59.5(3) . . . . ?
C14 C13 C17 Fe2 -59.3(3) . . . . ?
C12 C13 C17 Fe2 115.0(5) . . . . ?
C15 C16 C17 C13 0.3(6) . . . . ?
Fe2 C16 C17 C13 -58.8(3) . . . . ?
C15 C16 C17 Fe2 59.1(4) . . . . ?
C22 C18 C19 C20 0.6(6) . . . . ?
Fe2 C18 C19 C20 59.8(4) . . . . ?
C22 C18 C19 Fe2 -59.2(3) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
Fe2 C19 C20 C21 58.8(4) . . . . ?
C18 C19 C20 Fe2 -59.7(4) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
Fe2 C20 C21 C22 59.8(4) . . . . ?
C19 C20 C21 Fe2 -58.9(4) . . . . ?
C19 C18 C22 C21 0.0(6) . . . . ?
Fe2 C18 C22 C21 -59.2(4) . . . . ?
C19 C18 C22 Fe2 59.1(4) . . . . ?
C20 C21 C22 C18 -0.5(6) . . . . ?
Fe2 C21 C22 C18 59.4(4) . . . . ?
C20 C21 C22 Fe2 -59.9(4) . . . . ?
O6 C23 C24 C25 8.4(8) . . . . ?
O5 C23 C24 C25 -171.2(5) . . . . ?
O6 C23 C24 C28 -178.3(5) . . . . ?
O5 C23 C24 C28 2.1(8) . . . . ?
O6 C23 C24 Fe3 95.0(6) . . . . ?
O5 C23 C24 Fe3 -84.5(6) . . . . ?
C28 C24 C25 C26 0.2(6) . . . . ?
C23 C24 C25 C26 174.5(5) . . . . ?
Fe3 C24 C25 C26 60.3(4) . . . . ?
C28 C24 C25 Fe3 -60.0(4) . . . . ?
C23 C24 C25 Fe3 114.3(5) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
Fe3 C25 C26 C27 58.7(4) . . . . ?
C24 C25 C26 Fe3 -59.1(4) . . . . ?
C25 C26 C27 C28 0.5(7) . . . . ?
Fe3 C26 C27 C28 58.7(4) . . . . ?
C25 C26 C27 Fe3 -58.1(4) . . . . ?
C26 C27 C28 C24 -0.4(7) . . . . ?
Fe3 C27 C28 C24 58.5(4) . . . . ?
C26 C27 C28 Fe3 -58.9(4) . . . . ?
C25 C24 C28 C27 0.1(6) . . . . ?
C23 C24 C28 C27 -174.2(5) . . . . ?
Fe3 C24 C28 C27 -59.9(4) . . . . ?
C25 C24 C28 Fe3 60.0(4) . . . . ?
C23 C24 C28 Fe3 -114.2(5) . . . . ?
C33 C29 C30 C31 0.6(7) . . . . ?
Fe3 C29 C30 C31 -59.3(4) . . . . ?
C33 C29 C30 Fe3 59.9(4) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
Fe3 C30 C31 C32 -59.3(4) . . . . ?
C29 C30 C31 Fe3 58.6(4) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
Fe3 C31 C32 C33 -58.9(4) . . . . ?
C30 C31 C32 Fe3 59.4(4) . . . . ?
C31 C32 C33 C29 -0.1(7) . . . . ?
Fe3 C32 C33 C29 -59.2(4) . . . . ?
C31 C32 C33 Fe3 59.0(4) . . . . ?
C30 C29 C33 C32 -0.3(7) . . . . ?
Fe3 C29 C33 C32 59.6(4) . . . . ?
C30 C29 C33 Fe3 -59.9(4) . . . . ?
O7 C34 N1 C35 1.7(10) . . . . ?
O7 C34 N1 C36 -178.2(6) . . . . ?
O8 C37 N2 C39 -7.6(11) . . . . ?
O8 C37 N2 C38 176.9(7) . . . . ?
O2 C1 O1 Gd1 -171.7(8) . . . 3_575 ?
C2 C1 O1 Gd1 8.6(14) . . . 3_575 ?
O2 C1 O1 Gd1 1.4(4) . . . . ?
C2 C1 O1 Gd1 -178.3(4) . . . . ?
O1 C1 O2 Gd1 -1.7(5) . . . . ?
C2 C1 O2 Gd1 178.1(3) . . . . ?
O4 C12 O3 Gd1 -10.1(5) . . . . ?
C13 C12 O3 Gd1 172.2(4) . . . . ?
O3 C12 O4 Gd1 9.6(4) . . . . ?
C13 C12 O4 Gd1 -172.8(4) . . . . ?
O6 C23 O5 Gd1 -4.2(5) . . . . ?
C24 C23 O5 Gd1 175.3(4) . . . . ?
O5 C23 O6 Gd1 4.0(5) . . . . ?
C24 C23 O6 Gd1 -175.5(4) . . . . ?
N1 C34 O7 Gd1 -171.7(5) . . . . ?

_refine_diff_density_max         1.693
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2248460'
loop_
_audit_author_name
_audit_author_address
'Marcus Korb'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-11-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 Eu2 Fe6 N2 O16, 2(C3 H7 N O)'
_chemical_formula_sum            'C78 H86 Eu2 Fe6 N4 O18'
_chemical_formula_weight         2006.52

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'
O O 0.0492 0.0322 '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'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.7146(2)
_cell_length_b                   11.9172(2)
_cell_length_c                   22.3816(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.931(2)
_cell_angle_gamma                90
_cell_volume                     3774.03(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    4632
_cell_measurement_theta_min      3.7250
_cell_measurement_theta_max      66.0850


_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    21.263
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.55597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12567
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.123
_diffrn_reflns_theta_max         66.415
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6516
_reflns_number_gt                5589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 4.6.8'
_computing_publication_material  'Diamond 4.6.8'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6516
_refine_ls_number_parameters     499
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.8451(2) -0.0744(3) 0.43097(15) 0.0159(7) Uani 1 1 d . . . . .
C2 C 0.7924(3) -0.1761(3) 0.40359(16) 0.0183(8) Uani 1 1 d . . . . .
C3 C 0.6955(3) -0.1775(3) 0.36717(16) 0.0229(8) Uani 1 1 d . . . . .
H056 H 0.6587 -0.1149 0.3520 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6659(3) -0.2909(4) 0.35834(17) 0.0289(9) Uani 1 1 d . . . . .
H046 H 0.6062 -0.3159 0.3364 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7431(3) -0.3591(3) 0.38877(17) 0.0270(9) Uani 1 1 d . . . . .
H304 H 0.7426 -0.4371 0.3902 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8214(3) -0.2899(3) 0.41687(17) 0.0242(8) Uani 1 1 d . . . . .
H303 H 0.8809 -0.3141 0.4398 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7176(3) -0.1531(4) 0.52715(17) 0.0261(9) Uani 1 1 d . . . . .
H300 H 0.7531 -0.0878 0.5376 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6225(3) -0.1600(4) 0.48962(18) 0.0256(9) Uani 1 1 d . . . . .
H203 H 0.5848 -0.0999 0.4713 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5953(3) -0.2744(4) 0.48510(19) 0.0293(9) Uani 1 1 d . . . . .
H302 H 0.5366 -0.3025 0.4632 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6726(3) -0.3380(4) 0.51961(17) 0.0291(9) Uani 1 1 d . . . . .
H204 H 0.6741 -0.4155 0.5245 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7484(3) -0.2625(4) 0.54565(17) 0.0278(9) Uani 1 1 d . . . . .
H301 H 0.8079 -0.2823 0.5706 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8947(2) 0.1406(3) 0.60019(15) 0.0141(7) Uani 1 1 d . . . . .
C13 C 0.8669(2) 0.1334(3) 0.65855(15) 0.0168(7) Uani 1 1 d . . . . .
C14 C 0.8238(3) 0.0381(3) 0.67842(17) 0.0215(8) Uani 1 1 d . . . . .
H043 H 0.8124 -0.0309 0.6584 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8016(3) 0.0677(3) 0.73428(17) 0.0238(8) Uani 1 1 d . . . . .
H024 H 0.7731 0.0211 0.7572 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8302(3) 0.1804(3) 0.74917(16) 0.0215(8) Uani 1 1 d . . . . .
H100 H 0.8235 0.2205 0.7833 0.026 Uiso 1 1 calc R U . . .
C17 C 0.8707(2) 0.2209(3) 0.70293(15) 0.0181(8) Uani 1 1 d . . . . .
H064 H 0.8956 0.2923 0.7016 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6607(3) 0.2147(4) 0.57443(17) 0.0247(9) Uani 1 1 d . . . . .
H101 H 0.6840 0.2154 0.5398 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6176(3) 0.1232(4) 0.59538(17) 0.0252(9) Uani 1 1 d . . . . .
H103 H 0.6075 0.0528 0.5768 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5923(3) 0.1557(4) 0.64918(18) 0.0306(10) Uani 1 1 d . . . . .
H1Q H 0.5628 0.1108 0.6722 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6197(3) 0.2679(4) 0.66172(18) 0.0311(10) Uani 1 1 d . . . . .
H026 H 0.6115 0.3105 0.6946 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6625(3) 0.3054(4) 0.61527(18) 0.0270(9) Uani 1 1 d . . . . .
H102 H 0.6870 0.3765 0.6124 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7611(2) 0.2812(3) 0.41889(15) 0.0155(7) Uani 1 1 d . . . . .
C24 C 0.6731(2) 0.3428(3) 0.39097(16) 0.0177(7) Uani 1 1 d . . . . .
C25 C 0.6326(3) 0.3623(3) 0.32584(17) 0.0216(8) Uani 1 1 d . . . . .
H062 H 0.6598 0.3441 0.2942 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5437(3) 0.4144(3) 0.31842(19) 0.0271(9) Uani 1 1 d . . . . .
H022 H 0.5022 0.4363 0.2809 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5284(3) 0.4277(3) 0.37808(19) 0.0260(9) Uani 1 1 d . . . . .
H051 H 0.4754 0.4596 0.3862 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6078(3) 0.3838(3) 0.42306(18) 0.0218(8) Uani 1 1 d . . . . .
H061 H 0.6161 0.3819 0.4658 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5403(3) 0.1115(4) 0.3169(2) 0.0325(10) Uani 1 1 d . . . . .
H035 H 0.5679 0.0946 0.2853 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4482(3) 0.1555(4) 0.30866(18) 0.0324(10) Uani 1 1 d . . . . .
H201 H 0.4049 0.1723 0.2709 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4340(3) 0.1691(3) 0.36805(18) 0.0265(9) Uani 1 1 d . . . . .
H200 H 0.3796 0.1965 0.3764 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5169(3) 0.1337(3) 0.41243(18) 0.0245(8) Uani 1 1 d . . . . .
H048 H 0.5265 0.1339 0.4553 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5831(3) 0.0978(3) 0.3810(2) 0.0266(9) Uani 1 1 d . . . . .
H058 H 0.6435 0.0703 0.3993 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9939(3) 0.3695(3) 0.41603(17) 0.0224(8) Uani 1 1 d . . . . .
H063 H 0.9524 0.3393 0.3806 0.027 Uiso 1 1 calc R U . . .
C35 C 1.1127(3) 0.5094(3) 0.4607(2) 0.0300(9) Uani 1 1 d . . . . .
H1F1 H 1.1109 0.4735 0.4987 0.045 Uiso 1 1 calc R U . . .
H1F2 H 1.0973 0.5874 0.4623 0.045 Uiso 1 1 calc R U . . .
H1F3 H 1.1750 0.5024 0.4552 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0342(4) 0.5062(4) 0.3479(2) 0.0416(12) Uani 1 1 d . . . . .
H05A H 0.9891 0.4636 0.3172 0.062 Uiso 1 1 calc R U . . .
H05B H 1.0940 0.5056 0.3385 0.062 Uiso 1 1 calc R U . . .
H05C H 1.0124 0.5822 0.3479 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8865(3) -0.0673(4) 0.28616(19) 0.0346(10) Uani 1 1 d . . . . .
H400 H 0.9361 -0.1041 0.3140 0.042 Uiso 1 1 calc R U . . .
C38 C 0.8283(4) -0.2515(4) 0.2512(3) 0.0566(15) Uani 1 1 d . . . . .
H2B1 H 0.8876 -0.2729 0.2794 0.085 Uiso 1 1 calc R U . . .
H2B2 H 0.8249 -0.2795 0.2104 0.085 Uiso 1 1 calc R U . . .
H2B3 H 0.7775 -0.2825 0.2652 0.085 Uiso 1 1 calc R U . . .
C39 C 0.7362(4) -0.0817(5) 0.2084(2) 0.0564(15) Uani 1 1 d . . . . .
H40A H 0.7356 -0.0023 0.2155 0.085 Uiso 1 1 calc R U . . .
H40B H 0.6815 -0.1153 0.2166 0.085 Uiso 1 1 calc R U . . .
H40C H 0.7353 -0.0954 0.1659 0.085 Uiso 1 1 calc R U . . .
O1 O 0.92961(16) -0.0821(2) 0.46653(10) 0.0164(5) Uani 1 1 d . . . . .
O2 O 0.80520(17) 0.0193(2) 0.41915(11) 0.0201(5) Uani 1 1 d . . . . .
O3 O 0.87529(16) 0.0564(2) 0.56265(10) 0.0168(5) Uani 1 1 d . . . . .
O4 O 0.93745(17) 0.2245(2) 0.58735(11) 0.0180(5) Uani 1 1 d . . . . .
O5 O 0.78255(17) 0.2586(2) 0.47734(11) 0.0194(5) Uani 1 1 d . . . . .
O6 O 0.81448(16) 0.2499(2) 0.38673(11) 0.0189(5) Uani 1 1 d . . . . .
O7 O 0.99731(18) 0.3245(2) 0.46684(11) 0.0206(6) Uani 1 1 d . . . . .
O8 O 0.8876(2) 0.0353(3) 0.28678(13) 0.0420(8) Uani 1 1 d . . . . .
O9 O 0.99729(18) 0.1157(2) 0.39628(11) 0.0197(5) Uani 1 1 d D . . . .
Fe1 Fe 0.70872(4) -0.25059(5) 0.45063(2) 0.01998(13) Uani 1 1 d . . . . .
Fe2 Fe 0.73462(4) 0.17210(5) 0.66261(2) 0.01544(12) Uani 1 1 d . . . . .
Fe3 Fe 0.54831(4) 0.26124(5) 0.36124(2) 0.01681(12) Uani 1 1 d . . . . .
Eu1 Eu 0.92013(2) 0.14945(2) 0.47822(2) 0.01204(6) Uani 1 1 d . . . . .
N1 N 1.0448(2) 0.4566(3) 0.40898(15) 0.0251(7) Uani 1 1 d . . . . .
N2 N 0.8207(3) -0.1300(3) 0.24921(17) 0.0359(9) Uani 1 1 d . . . . .
H1 H 0.958(3) 0.088(4) 0.3577(14) 0.043(14) Uiso 1 1 d D . . . .
H2 H 1.046(2) 0.063(3) 0.4088(18) 0.020(10) Uiso 1 1 d D . . . .


_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
C1 O2 1.256(5) . ?
C1 O1 1.282(4) . ?
C1 C2 1.479(5) . ?
C1 Eu1 2.968(4) . ?
C2 C6 1.428(5) . ?
C2 C3 1.435(5) . ?
C2 Fe1 2.031(4) . ?
C3 C4 1.417(6) . ?
C3 Fe1 2.022(4) . ?
C3 H056 0.9300 . ?
C4 C5 1.411(6) . ?
C4 Fe1 2.044(4) . ?
C4 H046 0.9300 . ?
C5 C6 1.417(6) . ?
C5 Fe1 2.057(4) . ?
C5 H304 0.9300 . ?
C6 Fe1 2.056(4) . ?
C6 H303 0.9300 . ?
C7 C11 1.405(6) . ?
C7 C8 1.423(6) . ?
C7 Fe1 2.044(4) . ?
C7 H300 0.9300 . ?
C8 C9 1.417(6) . ?
C8 Fe1 2.036(4) . ?
C8 H203 0.9300 . ?
C9 C10 1.409(6) . ?
C9 Fe1 2.042(4) . ?
C9 H302 0.9300 . ?
C10 C11 1.426(6) . ?
C10 Fe1 2.049(4) . ?
C10 H204 0.9300 . ?
C11 Fe1 2.050(4) . ?
C11 H301 0.9300 . ?
C12 O4 1.256(4) . ?
C12 O3 1.289(4) . ?
C12 C13 1.474(5) . ?
C12 Eu1 2.857(3) . ?
C13 C14 1.429(5) . ?
C13 C17 1.431(5) . ?
C13 Fe2 2.026(3) . ?
C14 C15 1.421(5) . ?
C14 Fe2 2.035(4) . ?
C14 H043 0.9300 . ?
C15 C16 1.419(6) . ?
C15 Fe2 2.055(4) . ?
C15 H024 0.9300 . ?
C16 C17 1.413(5) . ?
C16 Fe2 2.060(3) . ?
C16 H100 0.9300 . ?
C17 Fe2 2.042(3) . ?
C17 H064 0.9300 . ?
C18 C19 1.405(6) . ?
C18 C22 1.411(6) . ?
C18 Fe2 2.039(4) . ?
C18 H101 0.9300 . ?
C19 C20 1.409(6) . ?
C19 Fe2 2.036(4) . ?
C19 H103 0.9300 . ?
C20 C21 1.402(7) . ?
C20 Fe2 2.041(4) . ?
C20 H1Q 0.9300 . ?
C21 C22 1.427(6) . ?
C21 Fe2 2.036(4) . ?
C21 H026 0.9300 . ?
C22 Fe2 2.038(4) . ?
C22 H102 0.9300 . ?
C23 O6 1.259(4) . ?
C23 O5 1.287(4) . ?
C23 C24 1.469(5) . ?
C23 Eu1 2.829(4) . ?
C24 C28 1.434(5) . ?
C24 C25 1.434(5) . ?
C24 Fe3 2.023(3) . ?
C25 C26 1.417(5) . ?
C25 Fe3 2.039(4) . ?
C25 H062 0.9300 . ?
C26 C27 1.422(6) . ?
C26 Fe3 2.054(4) . ?
C26 H022 0.9300 . ?
C27 C28 1.417(5) . ?
C27 Fe3 2.055(4) . ?
C27 H051 0.9300 . ?
C28 Fe3 2.037(4) . ?
C28 H061 0.9300 . ?
C29 C33 1.410(6) . ?
C29 C30 1.417(6) . ?
C29 Fe3 2.029(4) . ?
C29 H035 0.9300 . ?
C30 C31 1.410(6) . ?
C30 Fe3 2.047(4) . ?
C30 H201 0.9300 . ?
C31 C32 1.409(6) . ?
C31 Fe3 2.049(4) . ?
C31 H200 0.9300 . ?
C32 C33 1.415(6) . ?
C32 Fe3 2.032(4) . ?
C32 H048 0.9300 . ?
C33 Fe3 2.032(4) . ?
C33 H058 0.9300 . ?
C34 O7 1.246(5) . ?
C34 N1 1.315(5) . ?
C34 H063 0.9300 . ?
C35 N1 1.449(5) . ?
C35 H1F1 0.9600 . ?
C35 H1F2 0.9600 . ?
C35 H1F3 0.9600 . ?
C36 N1 1.457(5) . ?
C36 H05A 0.9600 . ?
C36 H05B 0.9600 . ?
C36 H05C 0.9600 . ?
C37 O8 1.223(6) . ?
C37 N2 1.320(6) . ?
C37 H400 0.9300 . ?
C38 N2 1.452(6) . ?
C38 H2B1 0.9600 . ?
C38 H2B2 0.9600 . ?
C38 H2B3 0.9600 . ?
C39 N2 1.445(6) . ?
C39 H40A 0.9600 . ?
C39 H40B 0.9600 . ?
C39 H40C 0.9600 . ?
O1 Eu1 2.358(2) 3_756 ?
O1 Eu1 2.779(2) . ?
O2 Eu1 2.405(2) . ?
O3 Eu1 2.433(2) . ?
O4 Eu1 2.548(2) . ?
O5 Eu1 2.402(2) . ?
O6 Eu1 2.509(2) . ?
O7 Eu1 2.422(2) . ?
O9 Eu1 2.441(2) . ?
O9 H1 0.957(19) . ?
O9 H2 0.935(19) . ?
Eu1 O1 2.359(2) 3_756 ?

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
O2 C1 O1 120.8(3) . . ?
O2 C1 C2 118.7(3) . . ?
O1 C1 C2 120.5(3) . . ?
O2 C1 Eu1 51.87(17) . . ?
O1 C1 Eu1 68.95(19) . . ?
C2 C1 Eu1 170.4(3) . . ?
C6 C2 C3 107.5(3) . . ?
C6 C2 C1 126.8(3) . . ?
C3 C2 C1 124.8(4) . . ?
C6 C2 Fe1 70.5(2) . . ?
C3 C2 Fe1 68.9(2) . . ?
C1 C2 Fe1 117.9(2) . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 Fe1 70.5(2) . . ?
C2 C3 Fe1 69.6(2) . . ?
C4 C3 H056 126.0 . . ?
C2 C3 H056 126.0 . . ?
Fe1 C3 H056 125.5 . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 Fe1 70.3(2) . . ?
C3 C4 Fe1 68.7(2) . . ?
C5 C4 H046 126.1 . . ?
C3 C4 H046 126.1 . . ?
Fe1 C4 H046 126.4 . . ?
C4 C5 C6 109.1(3) . . ?
C4 C5 Fe1 69.4(2) . . ?
C6 C5 Fe1 69.8(2) . . ?
C4 C5 H304 125.4 . . ?
C6 C5 H304 125.4 . . ?
Fe1 C5 H304 126.9 . . ?
C5 C6 C2 107.5(3) . . ?
C5 C6 Fe1 69.9(2) . . ?
C2 C6 Fe1 68.6(2) . . ?
C5 C6 H303 126.3 . . ?
C2 C6 H303 126.3 . . ?
Fe1 C6 H303 126.8 . . ?
C11 C7 C8 107.8(4) . . ?
C11 C7 Fe1 70.2(2) . . ?
C8 C7 Fe1 69.3(2) . . ?
C11 C7 H300 126.1 . . ?
C8 C7 H300 126.1 . . ?
Fe1 C7 H300 126.0 . . ?
C9 C8 C7 108.1(4) . . ?
C9 C8 Fe1 69.9(2) . . ?
C7 C8 Fe1 69.9(2) . . ?
C9 C8 H203 125.9 . . ?
C7 C8 H203 125.9 . . ?
Fe1 C8 H203 125.8 . . ?
C10 C9 C8 107.9(4) . . ?
C10 C9 Fe1 70.1(2) . . ?
C8 C9 Fe1 69.4(2) . . ?
C10 C9 H302 126.0 . . ?
C8 C9 H302 126.0 . . ?
Fe1 C9 H302 126.0 . . ?
C9 C10 C11 107.9(4) . . ?
C9 C10 Fe1 69.6(2) . . ?
C11 C10 Fe1 69.7(2) . . ?
C9 C10 H204 126.0 . . ?
C11 C10 H204 126.0 . . ?
Fe1 C10 H204 126.3 . . ?
C7 C11 C10 108.2(4) . . ?
C7 C11 Fe1 69.7(2) . . ?
C10 C11 Fe1 69.6(2) . . ?
C7 C11 H301 125.9 . . ?
C10 C11 H301 125.9 . . ?
Fe1 C11 H301 126.4 . . ?
O4 C12 O3 120.4(3) . . ?
O4 C12 C13 121.8(3) . . ?
O3 C12 C13 117.8(3) . . ?
O4 C12 Eu1 63.06(17) . . ?
O3 C12 Eu1 57.98(16) . . ?
C13 C12 Eu1 171.7(2) . . ?
C14 C13 C17 107.4(3) . . ?
C14 C13 C12 125.2(3) . . ?
C17 C13 C12 127.2(3) . . ?
C14 C13 Fe2 69.7(2) . . ?
C17 C13 Fe2 70.0(2) . . ?
C12 C13 Fe2 122.0(2) . . ?
C15 C14 C13 107.8(3) . . ?
C15 C14 Fe2 70.4(2) . . ?
C13 C14 Fe2 69.1(2) . . ?
C15 C14 H043 126.1 . . ?
C13 C14 H043 126.1 . . ?
Fe2 C14 H043 126.0 . . ?
C16 C15 C14 108.4(3) . . ?
C16 C15 Fe2 70.0(2) . . ?
C14 C15 Fe2 68.9(2) . . ?
C16 C15 H024 125.8 . . ?
C14 C15 H024 125.8 . . ?
Fe2 C15 H024 126.8 . . ?
C17 C16 C15 108.0(3) . . ?
C17 C16 Fe2 69.15(19) . . ?
C15 C16 Fe2 69.6(2) . . ?
C17 C16 H100 126.0 . . ?
C15 C16 H100 126.0 . . ?
Fe2 C16 H100 126.8 . . ?
C16 C17 C13 108.4(3) . . ?
C16 C17 Fe2 70.5(2) . . ?
C13 C17 Fe2 68.83(19) . . ?
C16 C17 H064 125.8 . . ?
C13 C17 H064 125.8 . . ?
Fe2 C17 H064 126.4 . . ?
C19 C18 C22 107.9(3) . . ?
C19 C18 Fe2 69.7(2) . . ?
C22 C18 Fe2 69.7(2) . . ?
C19 C18 H101 126.0 . . ?
C22 C18 H101 126.0 . . ?
Fe2 C18 H101 126.1 . . ?
C18 C19 C20 108.7(4) . . ?
C18 C19 Fe2 69.9(2) . . ?
C20 C19 Fe2 70.0(2) . . ?
C18 C19 H103 125.6 . . ?
C20 C19 H103 125.6 . . ?
Fe2 C19 H103 126.0 . . ?
C21 C20 C19 107.7(4) . . ?
C21 C20 Fe2 69.7(2) . . ?
C19 C20 Fe2 69.6(2) . . ?
C21 C20 H1Q 126.1 . . ?
C19 C20 H1Q 126.1 . . ?
Fe2 C20 H1Q 126.2 . . ?
C20 C21 C22 108.2(4) . . ?
C20 C21 Fe2 70.1(2) . . ?
C22 C21 Fe2 69.6(2) . . ?
C20 C21 H026 125.9 . . ?
C22 C21 H026 125.9 . . ?
Fe2 C21 H026 126.0 . . ?
C18 C22 C21 107.4(4) . . ?
C18 C22 Fe2 69.8(2) . . ?
C21 C22 Fe2 69.4(2) . . ?
C18 C22 H102 126.3 . . ?
C21 C22 H102 126.3 . . ?
Fe2 C22 H102 126.1 . . ?
O6 C23 O5 120.1(3) . . ?
O6 C23 C24 121.3(3) . . ?
O5 C23 C24 118.6(3) . . ?
O6 C23 Eu1 62.48(18) . . ?
O5 C23 Eu1 57.72(18) . . ?
C24 C23 Eu1 174.5(2) . . ?
C28 C24 C25 107.7(3) . . ?
C28 C24 C23 126.2(3) . . ?
C25 C24 C23 125.8(3) . . ?
C28 C24 Fe3 69.9(2) . . ?
C25 C24 Fe3 69.9(2) . . ?
C23 C24 Fe3 120.9(2) . . ?
C26 C25 C24 107.7(3) . . ?
C26 C25 Fe3 70.3(2) . . ?
C24 C25 Fe3 68.7(2) . . ?
C26 C25 H062 126.2 . . ?
C24 C25 H062 126.2 . . ?
Fe3 C25 H062 126.4 . . ?
C25 C26 C27 108.5(3) . . ?
C25 C26 Fe3 69.2(2) . . ?
C27 C26 Fe3 69.8(2) . . ?
C25 C26 H022 125.7 . . ?
C27 C26 H022 125.7 . . ?
Fe3 C26 H022 126.9 . . ?
C28 C27 C26 108.3(3) . . ?
C28 C27 Fe3 69.1(2) . . ?
C26 C27 Fe3 69.7(2) . . ?
C28 C27 H051 125.8 . . ?
C26 C27 H051 125.8 . . ?
Fe3 C27 H051 126.9 . . ?
C27 C28 C24 107.8(3) . . ?
C27 C28 Fe3 70.4(2) . . ?
C24 C28 Fe3 68.8(2) . . ?
C27 C28 H061 126.1 . . ?
C24 C28 H061 126.1 . . ?
Fe3 C28 H061 126.3 . . ?
C33 C29 C30 108.6(4) . . ?
C33 C29 Fe3 69.8(2) . . ?
C30 C29 Fe3 70.3(2) . . ?
C33 C29 H035 125.7 . . ?
C30 C29 H035 125.7 . . ?
Fe3 C29 H035 125.8 . . ?
C31 C30 C29 107.7(4) . . ?
C31 C30 Fe3 69.9(2) . . ?
C29 C30 Fe3 69.0(2) . . ?
C31 C30 H201 126.2 . . ?
C29 C30 H201 126.2 . . ?
Fe3 C30 H201 126.5 . . ?
C32 C31 C30 107.9(4) . . ?
C32 C31 Fe3 69.1(2) . . ?
C30 C31 Fe3 69.8(2) . . ?
C32 C31 H200 126.1 . . ?
C30 C31 H200 126.1 . . ?
Fe3 C31 H200 126.6 . . ?
C31 C32 C33 108.7(4) . . ?
C31 C32 Fe3 70.5(2) . . ?
C33 C32 Fe3 69.6(2) . . ?
C31 C32 H048 125.6 . . ?
C33 C32 H048 125.6 . . ?
Fe3 C32 H048 125.9 . . ?
C29 C33 C32 107.1(4) . . ?
C29 C33 Fe3 69.6(2) . . ?
C32 C33 Fe3 69.6(2) . . ?
C29 C33 H058 126.4 . . ?
C32 C33 H058 126.4 . . ?
Fe3 C33 H058 125.9 . . ?
O7 C34 N1 124.6(4) . . ?
O7 C34 H063 117.7 . . ?
N1 C34 H063 117.7 . . ?
N1 C35 H1F1 109.5 . . ?
N1 C35 H1F2 109.5 . . ?
H1F1 C35 H1F2 109.5 . . ?
N1 C35 H1F3 109.5 . . ?
H1F1 C35 H1F3 109.5 . . ?
H1F2 C35 H1F3 109.5 . . ?
N1 C36 H05A 109.5 . . ?
N1 C36 H05B 109.5 . . ?
H05A C36 H05B 109.5 . . ?
N1 C36 H05C 109.5 . . ?
H05A C36 H05C 109.5 . . ?
H05B C36 H05C 109.5 . . ?
O8 C37 N2 125.4(4) . . ?
O8 C37 H400 117.3 . . ?
N2 C37 H400 117.3 . . ?
N2 C38 H2B1 109.5 . . ?
N2 C38 H2B2 109.5 . . ?
H2B1 C38 H2B2 109.5 . . ?
N2 C38 H2B3 109.5 . . ?
H2B1 C38 H2B3 109.5 . . ?
H2B2 C38 H2B3 109.5 . . ?
N2 C39 H40A 109.5 . . ?
N2 C39 H40B 109.5 . . ?
H40A C39 H40B 109.5 . . ?
N2 C39 H40C 109.5 . . ?
H40A C39 H40C 109.5 . . ?
H40B C39 H40C 109.5 . . ?
C1 O1 Eu1 163.6(2) . 3_756 ?
C1 O1 Eu1 85.5(2) . . ?
Eu1 O1 Eu1 110.66(9) 3_756 . ?
C1 O2 Eu1 103.9(2) . . ?
C12 O3 Eu1 95.32(19) . . ?
C12 O4 Eu1 90.87(19) . . ?
C23 O5 Eu1 95.3(2) . . ?
C23 O6 Eu1 91.1(2) . . ?
C34 O7 Eu1 124.3(2) . . ?
Eu1 O9 H1 117(3) . . ?
Eu1 O9 H2 111(2) . . ?
H1 O9 H2 105(4) . . ?
C3 Fe1 C2 41.47(15) . . ?
C3 Fe1 C8 104.75(16) . . ?
C2 Fe1 C8 121.89(16) . . ?
C3 Fe1 C9 121.86(16) . . ?
C2 Fe1 C9 158.67(17) . . ?
C8 Fe1 C9 40.65(17) . . ?
C3 Fe1 C7 119.79(17) . . ?
C2 Fe1 C7 106.09(15) . . ?
C8 Fe1 C7 40.84(16) . . ?
C9 Fe1 C7 68.50(16) . . ?
C3 Fe1 C4 40.79(16) . . ?
C2 Fe1 C4 68.99(15) . . ?
C8 Fe1 C4 120.15(17) . . ?
C9 Fe1 C4 106.98(16) . . ?
C7 Fe1 C4 155.68(18) . . ?
C3 Fe1 C10 159.41(16) . . ?
C2 Fe1 C10 158.74(16) . . ?
C8 Fe1 C10 68.02(17) . . ?
C9 Fe1 C10 40.28(17) . . ?
C7 Fe1 C10 68.16(17) . . ?
C4 Fe1 C10 124.76(17) . . ?
C3 Fe1 C11 156.36(17) . . ?
C2 Fe1 C11 121.83(15) . . ?
C8 Fe1 C11 68.00(16) . . ?
C9 Fe1 C11 68.16(16) . . ?
C7 Fe1 C11 40.14(17) . . ?
C4 Fe1 C11 162.36(18) . . ?
C10 Fe1 C11 40.73(16) . . ?
C3 Fe1 C6 68.97(16) . . ?
C2 Fe1 C6 40.90(15) . . ?
C8 Fe1 C6 159.82(16) . . ?
C9 Fe1 C6 158.86(18) . . ?
C7 Fe1 C6 124.38(16) . . ?
C4 Fe1 C6 68.35(16) . . ?
C10 Fe1 C6 124.26(17) . . ?
C11 Fe1 C6 109.68(15) . . ?
C3 Fe1 C5 68.17(16) . . ?
C2 Fe1 C5 68.28(15) . . ?
C8 Fe1 C5 156.83(17) . . ?
C9 Fe1 C5 122.99(17) . . ?
C7 Fe1 C5 161.91(17) . . ?
C4 Fe1 C5 40.24(17) . . ?
C10 Fe1 C5 110.48(17) . . ?
C11 Fe1 C5 127.03(17) . . ?
C6 Fe1 C5 40.30(16) . . ?
C13 Fe2 C14 41.20(15) . . ?
C13 Fe2 C21 158.85(18) . . ?
C14 Fe2 C21 159.39(17) . . ?
C13 Fe2 C19 121.96(15) . . ?
C14 Fe2 C19 106.14(17) . . ?
C21 Fe2 C19 67.79(17) . . ?
C13 Fe2 C22 121.58(16) . . ?
C14 Fe2 C22 157.02(15) . . ?
C21 Fe2 C22 41.00(17) . . ?
C19 Fe2 C22 67.98(17) . . ?
C13 Fe2 C18 106.08(14) . . ?
C14 Fe2 C18 120.71(16) . . ?
C21 Fe2 C18 68.29(16) . . ?
C19 Fe2 C18 40.35(16) . . ?
C22 Fe2 C18 40.50(17) . . ?
C13 Fe2 C20 158.53(17) . . ?
C14 Fe2 C20 122.49(18) . . ?
C21 Fe2 C20 40.24(18) . . ?
C19 Fe2 C20 40.43(16) . . ?
C22 Fe2 C20 68.36(17) . . ?
C18 Fe2 C20 68.19(15) . . ?
C13 Fe2 C17 41.17(14) . . ?
C14 Fe2 C17 68.85(15) . . ?
C21 Fe2 C17 123.75(17) . . ?
C19 Fe2 C17 159.35(15) . . ?
C22 Fe2 C17 108.38(16) . . ?
C18 Fe2 C17 123.68(15) . . ?
C20 Fe2 C17 159.07(16) . . ?
C13 Fe2 C15 68.68(14) . . ?
C14 Fe2 C15 40.65(15) . . ?
C21 Fe2 C15 124.48(16) . . ?
C19 Fe2 C15 122.04(17) . . ?
C22 Fe2 C15 161.28(16) . . ?
C18 Fe2 C15 156.96(17) . . ?
C20 Fe2 C15 108.04(16) . . ?
C17 Fe2 C15 68.01(15) . . ?
C13 Fe2 C16 68.71(14) . . ?
C14 Fe2 C16 68.46(15) . . ?
C21 Fe2 C16 109.45(15) . . ?
C19 Fe2 C16 158.28(16) . . ?
C22 Fe2 C16 125.11(17) . . ?
C18 Fe2 C16 160.61(17) . . ?
C20 Fe2 C16 123.42(15) . . ?
C17 Fe2 C16 40.31(14) . . ?
C15 Fe2 C16 40.34(16) . . ?
C24 Fe3 C29 120.59(16) . . ?
C24 Fe3 C33 103.72(15) . . ?
C29 Fe3 C33 40.64(17) . . ?
C24 Fe3 C32 120.04(15) . . ?
C29 Fe3 C32 68.07(16) . . ?
C33 Fe3 C32 40.75(16) . . ?
C24 Fe3 C28 41.38(15) . . ?
C29 Fe3 C28 156.78(17) . . ?
C33 Fe3 C28 120.24(16) . . ?
C32 Fe3 C28 105.98(16) . . ?
C24 Fe3 C25 41.36(14) . . ?
C29 Fe3 C25 106.81(16) . . ?
C33 Fe3 C25 120.49(16) . . ?
C32 Fe3 C25 156.65(15) . . ?
C28 Fe3 C25 69.28(15) . . ?
C24 Fe3 C30 158.45(16) . . ?
C29 Fe3 C30 40.67(18) . . ?
C33 Fe3 C30 68.51(17) . . ?
C32 Fe3 C30 67.94(16) . . ?
C28 Fe3 C30 159.92(17) . . ?
C25 Fe3 C30 123.98(16) . . ?
C24 Fe3 C31 157.36(15) . . ?
C29 Fe3 C31 68.06(17) . . ?
C33 Fe3 C31 68.45(16) . . ?
C32 Fe3 C31 40.40(16) . . ?
C28 Fe3 C31 122.86(16) . . ?
C25 Fe3 C31 160.90(15) . . ?
C30 Fe3 C31 40.28(16) . . ?
C24 Fe3 C26 68.74(15) . . ?
C29 Fe3 C26 124.27(17) . . ?
C33 Fe3 C26 158.11(17) . . ?
C32 Fe3 C26 160.80(16) . . ?
C28 Fe3 C26 68.45(15) . . ?
C25 Fe3 C26 40.49(15) . . ?
C30 Fe3 C26 110.64(17) . . ?
C31 Fe3 C26 126.03(16) . . ?
C24 Fe3 C27 68.79(15) . . ?
C29 Fe3 C27 161.13(18) . . ?
C33 Fe3 C27 157.73(17) . . ?
C32 Fe3 C27 123.55(16) . . ?
C28 Fe3 C27 40.51(15) . . ?
C25 Fe3 C27 68.50(16) . . ?
C30 Fe3 C27 125.69(17) . . ?
C31 Fe3 C27 110.04(17) . . ?
C26 Fe3 C27 40.50(16) . . ?
O1 Eu1 O5 148.81(8) 3_756 . ?
O1 Eu1 O2 119.03(8) 3_756 . ?
O5 Eu1 O2 83.16(8) . . ?
O1 Eu1 O7 87.09(9) 3_756 . ?
O5 Eu1 O7 87.19(9) . . ?
O2 Eu1 O7 140.97(8) . . ?
O1 Eu1 O3 81.52(8) 3_756 . ?
O5 Eu1 O3 81.12(8) . . ?
O2 Eu1 O3 80.42(8) . . ?
O7 Eu1 O3 135.16(8) . . ?
O1 Eu1 O9 77.02(8) 3_756 . ?
O5 Eu1 O9 130.38(8) . . ?
O2 Eu1 O9 83.27(8) . . ?
O7 Eu1 O9 74.61(9) . . ?
O3 Eu1 O9 142.17(8) . . ?
O1 Eu1 O6 150.71(8) 3_756 . ?
O5 Eu1 O6 53.34(8) . . ?
O2 Eu1 O6 70.99(8) . . ?
O7 Eu1 O6 72.94(8) . . ?
O3 Eu1 O6 127.73(8) . . ?
O9 Eu1 O6 77.12(8) . . ?
O1 Eu1 O4 77.53(8) 3_756 . ?
O5 Eu1 O4 71.33(8) . . ?
O2 Eu1 O4 128.58(8) . . ?
O7 Eu1 O4 82.64(8) . . ?
O3 Eu1 O4 52.58(8) . . ?
O9 Eu1 O4 146.46(8) . . ?
O6 Eu1 O4 119.44(8) . . ?
O1 Eu1 O1 69.34(9) 3_756 . ?
O5 Eu1 O1 126.95(8) . . ?
O2 Eu1 O1 49.76(8) . . ?
O7 Eu1 O1 143.94(8) . . ?
O3 Eu1 O1 69.63(7) . . ?
O9 Eu1 O1 73.74(8) . . ?
O6 Eu1 O1 115.65(8) . . ?
O4 Eu1 O1 116.39(7) . . ?
O1 Eu1 C23 166.18(9) 3_756 . ?
O5 Eu1 C23 26.94(9) . . ?
O2 Eu1 C23 74.54(9) . . ?
O7 Eu1 C23 79.86(9) . . ?
O3 Eu1 C23 104.58(9) . . ?
O9 Eu1 C23 103.55(9) . . ?
O6 Eu1 C23 26.43(9) . . ?
O4 Eu1 C23 96.16(9) . . ?
O1 Eu1 C23 124.30(9) . . ?
O1 Eu1 C12 80.58(8) 3_756 . ?
O5 Eu1 C12 72.34(9) . . ?
O2 Eu1 C12 104.16(9) . . ?
O7 Eu1 C12 108.68(9) . . ?
O3 Eu1 C12 26.70(9) . . ?
O9 Eu1 C12 157.19(9) . . ?
O6 Eu1 C12 125.66(8) . . ?
O4 Eu1 C12 26.07(9) . . ?
O1 Eu1 C12 94.39(9) . . ?
C23 Eu1 C12 99.23(9) . . ?
O1 Eu1 C1 94.83(9) 3_756 . ?
O5 Eu1 C1 104.70(9) . . ?
O2 Eu1 C1 24.25(9) . . ?
O7 Eu1 C1 151.15(8) . . ?
O3 Eu1 C1 73.36(8) . . ?
O9 Eu1 C1 77.80(9) . . ?
O6 Eu1 C1 92.96(9) . . ?
O4 Eu1 C1 125.92(8) . . ?
O1 Eu1 C1 25.51(9) . . ?
C23 Eu1 C1 98.79(10) . . ?
C12 Eu1 C1 100.01(10) . . ?
C34 N1 C35 122.5(3) . . ?
C34 N1 C36 121.0(3) . . ?
C35 N1 C36 116.5(3) . . ?
C37 N2 C39 121.8(4) . . ?
C37 N2 C38 120.6(4) . . ?
C39 N2 C38 117.6(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
O2 C1 C2 C6 -172.6(3) . . . . ?
O1 C1 C2 C6 6.8(5) . . . . ?
O2 C1 C2 C3 -4.3(5) . . . . ?
O1 C1 C2 C3 175.1(3) . . . . ?
O2 C1 C2 Fe1 -86.9(4) . . . . ?
O1 C1 C2 Fe1 92.4(3) . . . . ?
C6 C2 C3 C4 0.0(4) . . . . ?
C1 C2 C3 C4 -170.3(3) . . . . ?
Fe1 C2 C3 C4 -60.2(3) . . . . ?
C6 C2 C3 Fe1 60.2(3) . . . . ?
C1 C2 C3 Fe1 -110.0(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
Fe1 C3 C4 C5 -59.7(3) . . . . ?
C2 C3 C4 Fe1 59.7(2) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
Fe1 C4 C5 C6 -58.7(3) . . . . ?
C3 C4 C5 Fe1 58.7(3) . . . . ?
C4 C5 C6 C2 0.0(4) . . . . ?
Fe1 C5 C6 C2 -58.5(3) . . . . ?
C4 C5 C6 Fe1 58.4(3) . . . . ?
C3 C2 C6 C5 0.0(4) . . . . ?
C1 C2 C6 C5 170.0(3) . . . . ?
Fe1 C2 C6 C5 59.3(3) . . . . ?
C3 C2 C6 Fe1 -59.2(2) . . . . ?
C1 C2 C6 Fe1 110.8(4) . . . . ?
C11 C7 C8 C9 -0.2(4) . . . . ?
Fe1 C7 C8 C9 59.7(3) . . . . ?
C11 C7 C8 Fe1 -59.8(3) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
Fe1 C8 C9 C10 59.8(3) . . . . ?
C7 C8 C9 Fe1 -59.7(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
Fe1 C9 C10 C11 59.3(3) . . . . ?
C8 C9 C10 Fe1 -59.4(3) . . . . ?
C8 C7 C11 C10 0.1(4) . . . . ?
Fe1 C7 C11 C10 -59.2(3) . . . . ?
C8 C7 C11 Fe1 59.3(3) . . . . ?
C9 C10 C11 C7 -0.1(4) . . . . ?
Fe1 C10 C11 C7 59.2(3) . . . . ?
C9 C10 C11 Fe1 -59.3(3) . . . . ?
O4 C12 C13 C14 -175.6(3) . . . . ?
O3 C12 C13 C14 3.0(5) . . . . ?
O4 C12 C13 C17 9.6(5) . . . . ?
O3 C12 C13 C17 -171.7(3) . . . . ?
O4 C12 C13 Fe2 97.8(4) . . . . ?
O3 C12 C13 Fe2 -83.6(4) . . . . ?
C17 C13 C14 C15 0.1(4) . . . . ?
C12 C13 C14 C15 -175.5(3) . . . . ?
Fe2 C13 C14 C15 -60.0(3) . . . . ?
C17 C13 C14 Fe2 60.1(2) . . . . ?
C12 C13 C14 Fe2 -115.5(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
Fe2 C14 C15 C16 -59.0(3) . . . . ?
C13 C14 C15 Fe2 59.2(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
Fe2 C15 C16 C17 -58.7(2) . . . . ?
C14 C15 C16 Fe2 58.4(3) . . . . ?
C15 C16 C17 C13 0.4(4) . . . . ?
Fe2 C16 C17 C13 -58.6(2) . . . . ?
C15 C16 C17 Fe2 59.0(3) . . . . ?
C14 C13 C17 C16 -0.3(4) . . . . ?
C12 C13 C17 C16 175.2(3) . . . . ?
Fe2 C13 C17 C16 59.7(2) . . . . ?
C14 C13 C17 Fe2 -60.0(2) . . . . ?
C12 C13 C17 Fe2 115.5(3) . . . . ?
C22 C18 C19 C20 -0.1(4) . . . . ?
Fe2 C18 C19 C20 59.4(3) . . . . ?
C22 C18 C19 Fe2 -59.5(3) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
Fe2 C19 C20 C21 59.5(3) . . . . ?
C18 C19 C20 Fe2 -59.4(3) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
Fe2 C20 C21 C22 59.4(3) . . . . ?
C19 C20 C21 Fe2 -59.4(3) . . . . ?
C19 C18 C22 C21 0.0(4) . . . . ?
Fe2 C18 C22 C21 -59.4(3) . . . . ?
C19 C18 C22 Fe2 59.5(3) . . . . ?
C20 C21 C22 C18 0.0(4) . . . . ?
Fe2 C21 C22 C18 59.7(3) . . . . ?
C20 C21 C22 Fe2 -59.7(3) . . . . ?
O6 C23 C24 C28 -179.1(3) . . . . ?
O5 C23 C24 C28 1.5(5) . . . . ?
O6 C23 C24 C25 7.8(5) . . . . ?
O5 C23 C24 C25 -171.6(3) . . . . ?
O6 C23 C24 Fe3 94.3(4) . . . . ?
O5 C23 C24 Fe3 -85.1(4) . . . . ?
C28 C24 C25 C26 -0.1(4) . . . . ?
C23 C24 C25 C26 174.1(3) . . . . ?
Fe3 C24 C25 C26 59.8(3) . . . . ?
C28 C24 C25 Fe3 -59.9(2) . . . . ?
C23 C24 C25 Fe3 114.3(3) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
Fe3 C25 C26 C27 58.8(3) . . . . ?
C24 C25 C26 Fe3 -58.8(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
Fe3 C26 C27 C28 58.5(3) . . . . ?
C25 C26 C27 Fe3 -58.5(3) . . . . ?
C26 C27 C28 C24 0.0(4) . . . . ?
Fe3 C27 C28 C24 58.8(3) . . . . ?
C26 C27 C28 Fe3 -58.9(3) . . . . ?
C25 C24 C28 C27 0.1(4) . . . . ?
C23 C24 C28 C27 -174.1(3) . . . . ?
Fe3 C24 C28 C27 -59.8(3) . . . . ?
C25 C24 C28 Fe3 59.9(3) . . . . ?
C23 C24 C28 Fe3 -114.2(4) . . . . ?
C33 C29 C30 C31 0.0(5) . . . . ?
Fe3 C29 C30 C31 -59.5(3) . . . . ?
C33 C29 C30 Fe3 59.5(3) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
Fe3 C30 C31 C32 -58.8(3) . . . . ?
C29 C30 C31 Fe3 58.9(3) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
Fe3 C31 C32 C33 -59.3(3) . . . . ?
C30 C31 C32 Fe3 59.3(3) . . . . ?
C30 C29 C33 C32 -0.1(5) . . . . ?
Fe3 C29 C33 C32 59.8(3) . . . . ?
C30 C29 C33 Fe3 -59.9(3) . . . . ?
C31 C32 C33 C29 0.1(5) . . . . ?
Fe3 C32 C33 C29 -59.8(3) . . . . ?
C31 C32 C33 Fe3 59.8(3) . . . . ?
O2 C1 O1 Eu1 -171.0(6) . . . 3_756 ?
C2 C1 O1 Eu1 9.7(10) . . . 3_756 ?
Eu1 C1 O1 Eu1 -172.2(8) . . . 3_756 ?
O2 C1 O1 Eu1 1.3(3) . . . . ?
C2 C1 O1 Eu1 -178.1(3) . . . . ?
O1 C1 O2 Eu1 -1.5(4) . . . . ?
C2 C1 O2 Eu1 177.9(2) . . . . ?
O4 C12 O3 Eu1 -9.6(3) . . . . ?
C13 C12 O3 Eu1 171.7(2) . . . . ?
O3 C12 O4 Eu1 9.1(3) . . . . ?
C13 C12 O4 Eu1 -172.3(3) . . . . ?
O6 C23 O5 Eu1 -4.1(3) . . . . ?
C24 C23 O5 Eu1 175.3(3) . . . . ?
O5 C23 O6 Eu1 3.9(3) . . . . ?
C24 C23 O6 Eu1 -175.5(3) . . . . ?
N1 C34 O7 Eu1 -171.1(3) . . . . ?
O7 C34 N1 C35 1.0(6) . . . . ?
O7 C34 N1 C36 -178.0(4) . . . . ?
O8 C37 N2 C39 -5.9(7) . . . . ?
O8 C37 N2 C38 178.0(5) . . . . ?

_refine_diff_density_max         1.303
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2248462'
loop_
_audit_author_name
_audit_author_address
'Marcus Korb'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-11-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 Fe6 N2 O16 Tb2, 2(C3 H7 N O)'
_chemical_formula_sum            'C78 H86 Fe6 N4 O18 Tb2'
_chemical_formula_weight         2020.44

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'
N N 0.0311 0.0180 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.6912(2)
_cell_length_b                   11.9184(1)
_cell_length_c                   22.3365(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.982(1)
_cell_angle_gamma                90
_cell_volume                     3759.85(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    8955
_cell_measurement_theta_min      3.7100
_cell_measurement_theta_max      66.0100


_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    18.651
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.38114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19070
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.129
_diffrn_reflns_theta_max         65.992
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6478
_reflns_number_gt                5800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 4.6.8'
_computing_publication_material  'Diamond 4.6.8'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+0.7202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6478
_refine_ls_number_parameters     499
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.15346(19) -0.0746(3) 0.56768(12) 0.0137(6) Uani 1 1 d . . . . .
C2 C 0.2081(2) -0.1749(3) 0.59593(13) 0.0163(6) Uani 1 1 d . . . . .
C3 C 0.3050(2) -0.1742(3) 0.63271(13) 0.0202(7) Uani 1 1 d . . . . .
H3 H 0.3411 -0.1110 0.6478 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3358(2) -0.2873(3) 0.64190(14) 0.0247(7) Uani 1 1 d . . . . .
H4 H 0.3959 -0.3111 0.6640 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2590(2) -0.3581(3) 0.61161(15) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.2603 -0.4360 0.6102 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1799(2) -0.2887(3) 0.58377(14) 0.0214(7) Uani 1 1 d . . . . .
H6 H 0.1201 -0.3135 0.5615 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2829(2) -0.1522(3) 0.47262(15) 0.0244(7) Uani 1 1 d . . . . .
H7 H 0.2473 -0.0870 0.4620 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3780(2) -0.1581(3) 0.50991(15) 0.0248(7) Uani 1 1 d . . . . .
H8 H 0.4155 -0.0976 0.5280 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4058(2) -0.2724(3) 0.51472(15) 0.0267(7) Uani 1 1 d . . . . .
H9 H 0.4647 -0.3002 0.5366 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3284(2) -0.3365(3) 0.48045(15) 0.0262(7) Uani 1 1 d . . . . .
H10 H 0.3274 -0.4140 0.4756 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2515(2) -0.2620(3) 0.45432(14) 0.0239(7) Uani 1 1 d . . . . .
H11 H 0.1917 -0.2822 0.4298 0.029 Uiso 1 1 calc R U . . .
C12 C 0.10343(19) 0.1415(2) 0.40060(13) 0.0126(6) Uani 1 1 d . . . . .
C13 C 0.13093(19) 0.1341(3) 0.34120(13) 0.0158(6) Uani 1 1 d . . . . .
C14 C 0.1740(2) 0.0386(3) 0.32158(14) 0.0188(6) Uani 1 1 d . . . . .
H14 H 0.1854 -0.0302 0.3418 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1965(2) 0.0678(3) 0.26554(14) 0.0214(7) Uani 1 1 d . . . . .
H15 H 0.2247 0.0210 0.2425 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1681(2) 0.1812(3) 0.25081(14) 0.0210(7) Uani 1 1 d . . . . .
H16 H 0.1748 0.2215 0.2166 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1280(2) 0.2218(3) 0.29736(13) 0.0180(6) Uani 1 1 d . . . . .
H17 H 0.1038 0.2934 0.2991 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3380(2) 0.2136(3) 0.42566(14) 0.0225(7) Uani 1 1 d . . . . .
H18 H 0.3147 0.2144 0.4604 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3809(2) 0.1213(3) 0.40443(15) 0.0250(7) Uani 1 1 d . . . . .
H19 H 0.3907 0.0507 0.4229 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4064(2) 0.1542(3) 0.35040(16) 0.0277(8) Uani 1 1 d . . . . .
H20 H 0.4359 0.1094 0.3272 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3791(2) 0.2672(3) 0.33804(15) 0.0287(8) Uani 1 1 d . . . . .
H21 H 0.3873 0.3099 0.3051 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3369(2) 0.3047(3) 0.38480(16) 0.0269(7) Uani 1 1 d . . . . .
H22 H 0.3129 0.3761 0.3879 0.032 Uiso 1 1 calc R U . . .
C23 C 0.23697(19) 0.2799(2) 0.58052(13) 0.0146(6) Uani 1 1 d . . . . .
C24 C 0.3249(2) 0.3428(3) 0.60902(14) 0.0176(6) Uani 1 1 d . . . . .
C25 C 0.3660(2) 0.3628(3) 0.67410(14) 0.0197(6) Uani 1 1 d . . . . .
H25 H 0.3387 0.3448 0.7058 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4550(2) 0.4144(3) 0.68180(15) 0.0245(7) Uani 1 1 d . . . . .
H26 H 0.4966 0.4358 0.7195 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4700(2) 0.4280(3) 0.62184(16) 0.0251(7) Uani 1 1 d . . . . .
H27 H 0.5230 0.4603 0.6137 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3907(2) 0.3843(3) 0.57699(15) 0.0207(6) Uani 1 1 d . . . . .
H28 H 0.3824 0.3825 0.5342 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4581(3) 0.1115(3) 0.68316(16) 0.0294(8) Uani 1 1 d . . . . .
H29 H 0.4302 0.0943 0.7147 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5510(2) 0.1557(3) 0.69169(16) 0.0282(8) Uani 1 1 d . . . . .
H30 H 0.5945 0.1723 0.7295 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5647(2) 0.1697(3) 0.63200(16) 0.0247(7) Uani 1 1 d . . . . .
H31 H 0.6188 0.1979 0.6236 0.030 Uiso 1 1 calc R U . . .
C32 C 0.4817(2) 0.1332(3) 0.58713(15) 0.0219(7) Uani 1 1 d . . . . .
H32 H 0.4723 0.1326 0.5442 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4157(2) 0.0982(3) 0.61860(16) 0.0245(7) Uani 1 1 d . . . . .
H33 H 0.3550 0.0712 0.6002 0.029 Uiso 1 1 calc R U . . .
C34 C 0.0046(2) 0.3675(3) 0.58356(14) 0.0202(7) Uani 1 1 d . . . . .
H34 H 0.0451 0.3369 0.6194 0.024 Uiso 1 1 calc R U . . .
C35 C -0.1127(2) 0.5088(3) 0.53761(17) 0.0282(8) Uani 1 1 d . . . . .
H35A H -0.1049 0.4789 0.4994 0.042 Uiso 1 1 calc R U . . .
H35B H -0.1011 0.5882 0.5391 0.042 Uiso 1 1 calc R U . . .
H35C H -0.1762 0.4950 0.5396 0.042 Uiso 1 1 calc R U . . .
C36 C -0.0375(3) 0.5043(3) 0.65090(17) 0.0382(9) Uani 1 1 d . . . . .
H36A H 0.0051 0.4600 0.6823 0.057 Uiso 1 1 calc R U . . .
H36B H -0.0985 0.5061 0.6587 0.057 Uiso 1 1 calc R U . . .
H36C H -0.0133 0.5793 0.6518 0.057 Uiso 1 1 calc R U . . .
C37 C 0.1151(2) -0.0675(3) 0.71383(16) 0.0320(8) Uani 1 1 d . . . . .
H37 H 0.0651 -0.1044 0.6862 0.038 Uiso 1 1 calc R U . . .
C38 C 0.1725(3) -0.2520(4) 0.7496(2) 0.0508(11) Uani 1 1 d . . . . .
H38A H 0.1124 -0.2733 0.7222 0.076 Uiso 1 1 calc R U . . .
H38B H 0.1772 -0.2790 0.7908 0.076 Uiso 1 1 calc R U . . .
H38C H 0.2224 -0.2839 0.7350 0.076 Uiso 1 1 calc R U . . .
C39 C 0.2651(3) -0.0829(4) 0.7915(2) 0.0514(11) Uani 1 1 d . . . . .
H39A H 0.2672 -0.0040 0.7832 0.077 Uiso 1 1 calc R U . . .
H39B H 0.3197 -0.1188 0.7844 0.077 Uiso 1 1 calc R U . . .
H39C H 0.2649 -0.0939 0.8340 0.077 Uiso 1 1 calc R U . . .
N1 N -0.04619(18) 0.4550(2) 0.59003(12) 0.0222(6) Uani 1 1 d . . . . .
N2 N 0.1808(2) -0.1305(3) 0.75083(14) 0.0319(7) Uani 1 1 d . . . . .
O1 O 0.06895(13) -0.08454(18) 0.53257(9) 0.0152(4) Uani 1 1 d . . . . .
O2 O 0.19202(14) 0.01989(18) 0.57878(9) 0.0187(4) Uani 1 1 d . . . . .
O3 O 0.12330(14) 0.05776(18) 0.43813(9) 0.0162(4) Uani 1 1 d . . . . .
O4 O 0.06114(14) 0.22592(17) 0.41274(9) 0.0167(4) Uani 1 1 d . . . . .
O5 O 0.21641(14) 0.25772(18) 0.52260(9) 0.0180(4) Uani 1 1 d . . . . .
O6 O 0.18430(14) 0.24882(18) 0.61314(9) 0.0174(4) Uani 1 1 d . . . . .
O7 O 0.00233(14) 0.32236(18) 0.53252(9) 0.0186(4) Uani 1 1 d . . . . .
O8 O 0.1141(2) 0.0353(2) 0.71255(11) 0.0382(6) Uani 1 1 d . . . . .
O9 O 0.00435(15) 0.11484(18) 0.60258(9) 0.0179(4) Uani 1 1 d D . . . .
Fe1 Fe 0.29211(3) -0.24902(4) 0.54925(2) 0.01761(11) Uani 1 1 d . . . . .
Fe2 Fe 0.26379(3) 0.17155(4) 0.33729(2) 0.01434(10) Uani 1 1 d . . . . .
Fe3 Fe 0.45028(3) 0.26145(4) 0.63880(2) 0.01525(11) Uani 1 1 d . . . . .
Tb1 Tb 0.07936(2) 0.15040(2) 0.52148(2) 0.01244(6) Uani 1 1 d . . . . .
H2 H 0.041(3) 0.090(4) 0.6401(13) 0.059(14) Uiso 1 1 d D . . . .
H1 H -0.044(2) 0.063(3) 0.5924(17) 0.031(10) Uiso 1 1 d D . . . .


_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
C1 O2 1.255(4) . ?
C1 O1 1.278(3) . ?
C1 C2 1.481(4) . ?
C1 Tb1 2.971(3) . ?
C2 C6 1.422(5) . ?
C2 C3 1.434(4) . ?
C2 Fe1 2.025(3) . ?
C3 C4 1.419(5) . ?
C3 Fe1 2.028(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.421(5) . ?
C4 Fe1 2.042(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.422(4) . ?
C5 Fe1 2.059(3) . ?
C5 H5 0.9300 . ?
C6 Fe1 2.058(3) . ?
C6 H6 0.9300 . ?
C7 C11 1.410(5) . ?
C7 C8 1.417(5) . ?
C7 Fe1 2.037(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(5) . ?
C8 Fe1 2.037(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.408(5) . ?
C9 Fe1 2.042(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.429(5) . ?
C10 Fe1 2.045(3) . ?
C10 H10 0.9300 . ?
C11 Fe1 2.044(3) . ?
C11 H11 0.9300 . ?
C12 O4 1.251(4) . ?
C12 O3 1.284(4) . ?
C12 C13 1.492(4) . ?
C12 Tb1 2.820(3) . ?
C13 C17 1.425(4) . ?
C13 C14 1.428(4) . ?
C13 Fe2 2.028(3) . ?
C14 C15 1.422(4) . ?
C14 Fe2 2.029(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.427(5) . ?
C15 Fe2 2.051(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.414(4) . ?
C16 Fe2 2.056(3) . ?
C16 H16 0.9300 . ?
C17 Fe2 2.039(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.413(5) . ?
C18 C22 1.416(5) . ?
C18 Fe2 2.037(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.414(5) . ?
C19 Fe2 2.036(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.410(5) . ?
C20 Fe2 2.044(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.426(5) . ?
C21 Fe2 2.038(3) . ?
C21 H21 0.9300 . ?
C22 Fe2 2.042(3) . ?
C22 H22 0.9300 . ?
C23 O6 1.256(4) . ?
C23 O5 1.273(3) . ?
C23 C24 1.478(4) . ?
C23 Tb1 2.793(3) . ?
C24 C25 1.432(4) . ?
C24 C28 1.439(4) . ?
C24 Fe3 2.025(3) . ?
C25 C26 1.412(4) . ?
C25 Fe3 2.037(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.425(5) . ?
C26 Fe3 2.053(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.411(5) . ?
C27 Fe3 2.057(3) . ?
C27 H27 0.9300 . ?
C28 Fe3 2.037(3) . ?
C28 H28 0.9300 . ?
C29 C33 1.413(5) . ?
C29 C30 1.426(5) . ?
C29 Fe3 2.032(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.412(5) . ?
C30 Fe3 2.052(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.417(5) . ?
C31 Fe3 2.045(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.408(5) . ?
C32 Fe3 2.043(3) . ?
C32 H32 0.9300 . ?
C33 Fe3 2.030(3) . ?
C33 H33 0.9300 . ?
C34 O7 1.253(4) . ?
C34 N1 1.313(4) . ?
C34 H34 0.9300 . ?
C35 N1 1.452(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N1 1.454(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O8 1.226(5) . ?
C37 N2 1.319(5) . ?
C37 H37 0.9300 . ?
C38 N2 1.452(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N2 1.436(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O1 Tb1 2.3178(19) 3_556 ?
O1 Tb1 2.819(2) . ?
O2 Tb1 2.373(2) . ?
O3 Tb1 2.4008(19) . ?
O4 Tb1 2.534(2) . ?
O5 Tb1 2.380(2) . ?
O6 Tb1 2.491(2) . ?
O7 Tb1 2.386(2) . ?
O9 Tb1 2.403(2) . ?
O9 H2 0.913(19) . ?
O9 H1 0.917(19) . ?
Tb1 O1 2.318(2) 3_556 ?

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
O2 C1 O1 120.9(3) . . ?
O2 C1 C2 118.6(3) . . ?
O1 C1 C2 120.5(3) . . ?
O2 C1 Tb1 50.24(14) . . ?
O1 C1 Tb1 70.68(16) . . ?
C2 C1 Tb1 168.7(2) . . ?
C6 C2 C3 107.8(3) . . ?
C6 C2 C1 126.4(3) . . ?
C3 C2 C1 125.1(3) . . ?
C6 C2 Fe1 70.89(17) . . ?
C3 C2 Fe1 69.39(17) . . ?
C1 C2 Fe1 117.93(19) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 Fe1 70.15(18) . . ?
C2 C3 Fe1 69.15(17) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 Fe1 69.06(17) . . ?
C5 C4 Fe1 70.35(18) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.4 . . ?
C4 C5 C6 108.0(3) . . ?
C4 C5 Fe1 69.10(18) . . ?
C6 C5 Fe1 69.76(18) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Fe1 C5 H5 126.7 . . ?
C2 C6 C5 108.1(3) . . ?
C2 C6 Fe1 68.36(17) . . ?
C5 C6 Fe1 69.82(18) . . ?
C2 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
Fe1 C6 H6 127.4 . . ?
C11 C7 C8 108.4(3) . . ?
C11 C7 Fe1 70.05(18) . . ?
C8 C7 Fe1 69.62(18) . . ?
C11 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 108.0(3) . . ?
C7 C8 Fe1 69.68(18) . . ?
C9 C8 Fe1 69.86(19) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C10 C9 C8 107.9(3) . . ?
C10 C9 Fe1 69.95(18) . . ?
C8 C9 Fe1 69.43(18) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C11 108.3(3) . . ?
C9 C10 Fe1 69.74(19) . . ?
C11 C10 Fe1 69.51(18) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
Fe1 C10 H10 126.5 . . ?
C7 C11 C10 107.4(3) . . ?
C7 C11 Fe1 69.54(18) . . ?
C10 C11 Fe1 69.58(18) . . ?
C7 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
Fe1 C11 H11 126.2 . . ?
O4 C12 O3 121.4(2) . . ?
O4 C12 C13 120.9(3) . . ?
O3 C12 C13 117.7(3) . . ?
O4 C12 Tb1 64.00(14) . . ?
O3 C12 Tb1 58.01(13) . . ?
C13 C12 Tb1 171.73(19) . . ?
C17 C13 C14 107.8(3) . . ?
C17 C13 C12 127.1(3) . . ?
C14 C13 C12 124.9(3) . . ?
C17 C13 Fe2 69.90(16) . . ?
C14 C13 Fe2 69.43(16) . . ?
C12 C13 Fe2 121.64(19) . . ?
C15 C14 C13 107.8(3) . . ?
C15 C14 Fe2 70.41(18) . . ?
C13 C14 Fe2 69.34(17) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Fe2 C14 H14 125.7 . . ?
C14 C15 C16 108.1(3) . . ?
C14 C15 Fe2 68.78(17) . . ?
C16 C15 Fe2 69.86(18) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Fe2 C15 H15 127.0 . . ?
C17 C16 C15 108.0(3) . . ?
C17 C16 Fe2 69.15(17) . . ?
C15 C16 Fe2 69.48(17) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe2 C16 H16 126.9 . . ?
C16 C17 C13 108.3(3) . . ?
C16 C17 Fe2 70.44(17) . . ?
C13 C17 Fe2 69.08(16) . . ?
C16 C17 H17 125.8 . . ?
C13 C17 H17 125.8 . . ?
Fe2 C17 H17 126.2 . . ?
C19 C18 C22 108.0(3) . . ?
C19 C18 Fe2 69.65(17) . . ?
C22 C18 Fe2 69.88(18) . . ?
C19 C18 H18 126.0 . . ?
C22 C18 H18 126.0 . . ?
Fe2 C18 H18 126.0 . . ?
C18 C19 C20 108.5(3) . . ?
C18 C19 Fe2 69.75(18) . . ?
C20 C19 Fe2 70.03(18) . . ?
C18 C19 H19 125.7 . . ?
C20 C19 H19 125.7 . . ?
Fe2 C19 H19 126.0 . . ?
C21 C20 C19 107.7(3) . . ?
C21 C20 Fe2 69.56(18) . . ?
C19 C20 Fe2 69.41(18) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe2 C20 H20 126.5 . . ?
C20 C21 C22 108.3(3) . . ?
C20 C21 Fe2 70.03(19) . . ?
C22 C21 Fe2 69.71(18) . . ?
C20 C21 H21 125.9 . . ?
C22 C21 H21 125.9 . . ?
Fe2 C21 H21 126.0 . . ?
C18 C22 C21 107.5(3) . . ?
C18 C22 Fe2 69.51(18) . . ?
C21 C22 Fe2 69.39(19) . . ?
C18 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
Fe2 C22 H22 126.4 . . ?
O6 C23 O5 121.1(3) . . ?
O6 C23 C24 120.3(3) . . ?
O5 C23 C24 118.5(3) . . ?
O6 C23 Tb1 63.12(15) . . ?
O5 C23 Tb1 58.09(15) . . ?
C24 C23 Tb1 175.3(2) . . ?
C25 C24 C28 107.1(3) . . ?
C25 C24 C23 126.6(3) . . ?
C28 C24 C23 126.0(3) . . ?
C25 C24 Fe3 69.82(17) . . ?
C28 C24 Fe3 69.69(17) . . ?
C23 C24 Fe3 120.4(2) . . ?
C26 C25 C24 108.3(3) . . ?
C26 C25 Fe3 70.39(18) . . ?
C24 C25 Fe3 68.91(17) . . ?
C26 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe3 C25 H25 126.4 . . ?
C25 C26 C27 108.3(3) . . ?
C25 C26 Fe3 69.23(18) . . ?
C27 C26 Fe3 69.86(19) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
Fe3 C26 H26 126.6 . . ?
C28 C27 C26 108.3(3) . . ?
C28 C27 Fe3 69.09(19) . . ?
C26 C27 Fe3 69.55(19) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe3 C27 H27 127.1 . . ?
C27 C28 C24 108.1(3) . . ?
C27 C28 Fe3 70.60(19) . . ?
C24 C28 Fe3 68.81(17) . . ?
C27 C28 H28 126.0 . . ?
C24 C28 H28 126.0 . . ?
Fe3 C28 H28 126.2 . . ?
C33 C29 C30 108.3(3) . . ?
C33 C29 Fe3 69.56(19) . . ?
C30 C29 Fe3 70.3(2) . . ?
C33 C29 H29 125.8 . . ?
C30 C29 H29 125.8 . . ?
Fe3 C29 H29 125.9 . . ?
C31 C30 C29 107.3(3) . . ?
C31 C30 Fe3 69.59(18) . . ?
C29 C30 Fe3 68.79(19) . . ?
C31 C30 H30 126.4 . . ?
C29 C30 H30 126.4 . . ?
Fe3 C30 H30 126.8 . . ?
C30 C31 C32 108.3(3) . . ?
C30 C31 Fe3 70.10(18) . . ?
C32 C31 Fe3 69.62(18) . . ?
C30 C31 H31 125.9 . . ?
C32 C31 H31 125.9 . . ?
Fe3 C31 H31 126.0 . . ?
C33 C32 C31 108.3(3) . . ?
C33 C32 Fe3 69.27(18) . . ?
C31 C32 Fe3 69.82(18) . . ?
C33 C32 H32 125.8 . . ?
C31 C32 H32 125.8 . . ?
Fe3 C32 H32 126.6 . . ?
C32 C33 C29 107.8(3) . . ?
C32 C33 Fe3 70.27(19) . . ?
C29 C33 Fe3 69.7(2) . . ?
C32 C33 H33 126.1 . . ?
C29 C33 H33 126.1 . . ?
Fe3 C33 H33 125.5 . . ?
O7 C34 N1 124.6(3) . . ?
O7 C34 H34 117.7 . . ?
N1 C34 H34 117.7 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 C37 N2 125.9(4) . . ?
O8 C37 H37 117.1 . . ?
N2 C37 H37 117.1 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 N1 C35 122.6(3) . . ?
C34 N1 C36 121.2(3) . . ?
C35 N1 C36 116.2(3) . . ?
C37 N2 C39 121.7(4) . . ?
C37 N2 C38 120.8(3) . . ?
C39 N2 C38 117.3(3) . . ?
C1 O1 Tb1 165.0(2) . 3_556 ?
C1 O1 Tb1 83.98(17) . . ?
Tb1 O1 Tb1 110.89(7) 3_556 . ?
C1 O2 Tb1 105.78(17) . . ?
C12 O3 Tb1 95.01(16) . . ?
C12 O4 Tb1 89.68(16) . . ?
C23 O5 Tb1 94.91(17) . . ?
C23 O6 Tb1 90.16(17) . . ?
C34 O7 Tb1 124.62(19) . . ?
Tb1 O9 H2 118(3) . . ?
Tb1 O9 H1 114(2) . . ?
H2 O9 H1 103(4) . . ?
C2 Fe1 C3 41.46(12) . . ?
C2 Fe1 C8 121.86(13) . . ?
C3 Fe1 C8 104.51(14) . . ?
C2 Fe1 C7 106.07(13) . . ?
C3 Fe1 C7 119.41(14) . . ?
C8 Fe1 C7 40.71(13) . . ?
C2 Fe1 C4 68.99(12) . . ?
C3 Fe1 C4 40.80(13) . . ?
C8 Fe1 C4 119.81(14) . . ?
C7 Fe1 C4 155.14(15) . . ?
C2 Fe1 C9 158.74(14) . . ?
C3 Fe1 C9 121.89(13) . . ?
C8 Fe1 C9 40.70(14) . . ?
C7 Fe1 C9 68.42(13) . . ?
C4 Fe1 C9 106.91(13) . . ?
C2 Fe1 C11 121.45(12) . . ?
C3 Fe1 C11 155.98(13) . . ?
C8 Fe1 C11 68.36(13) . . ?
C7 Fe1 C11 40.41(14) . . ?
C4 Fe1 C11 162.68(15) . . ?
C9 Fe1 C11 68.50(13) . . ?
C2 Fe1 C10 158.61(13) . . ?
C3 Fe1 C10 159.60(13) . . ?
C8 Fe1 C10 68.09(14) . . ?
C7 Fe1 C10 68.18(14) . . ?
C4 Fe1 C10 124.99(14) . . ?
C9 Fe1 C10 40.31(14) . . ?
C11 Fe1 C10 40.91(13) . . ?
C2 Fe1 C6 40.75(13) . . ?
C3 Fe1 C6 68.78(13) . . ?
C8 Fe1 C6 159.88(13) . . ?
C7 Fe1 C6 124.76(13) . . ?
C4 Fe1 C6 68.25(13) . . ?
C9 Fe1 C6 158.86(14) . . ?
C11 Fe1 C6 109.64(13) . . ?
C10 Fe1 C6 124.44(14) . . ?
C2 Fe1 C5 68.64(12) . . ?
C3 Fe1 C5 68.61(13) . . ?
C8 Fe1 C5 156.57(14) . . ?
C7 Fe1 C5 162.25(14) . . ?
C4 Fe1 C5 40.55(14) . . ?
C9 Fe1 C5 122.63(14) . . ?
C11 Fe1 C5 126.75(14) . . ?
C10 Fe1 C5 110.21(14) . . ?
C6 Fe1 C5 40.42(13) . . ?
C13 Fe2 C14 41.23(13) . . ?
C13 Fe2 C19 122.11(13) . . ?
C14 Fe2 C19 105.95(14) . . ?
C13 Fe2 C18 106.10(12) . . ?
C14 Fe2 C18 120.58(13) . . ?
C19 Fe2 C18 40.60(14) . . ?
C13 Fe2 C21 158.55(14) . . ?
C14 Fe2 C21 159.59(14) . . ?
C19 Fe2 C21 68.08(14) . . ?
C18 Fe2 C21 68.43(13) . . ?
C13 Fe2 C17 41.02(12) . . ?
C14 Fe2 C17 69.04(13) . . ?
C19 Fe2 C17 159.27(13) . . ?
C18 Fe2 C17 123.36(12) . . ?
C21 Fe2 C17 123.41(14) . . ?
C13 Fe2 C22 121.56(13) . . ?
C14 Fe2 C22 156.98(13) . . ?
C19 Fe2 C22 68.25(14) . . ?
C18 Fe2 C22 40.61(14) . . ?
C21 Fe2 C22 40.91(14) . . ?
C17 Fe2 C22 108.07(14) . . ?
C13 Fe2 C20 158.79(14) . . ?
C14 Fe2 C20 122.51(14) . . ?
C19 Fe2 C20 40.55(14) . . ?
C18 Fe2 C20 68.41(13) . . ?
C21 Fe2 C20 40.42(15) . . ?
C17 Fe2 C20 158.97(13) . . ?
C22 Fe2 C20 68.46(14) . . ?
C13 Fe2 C15 68.77(12) . . ?
C14 Fe2 C15 40.81(12) . . ?
C19 Fe2 C15 121.74(14) . . ?
C18 Fe2 C15 156.94(14) . . ?
C21 Fe2 C15 124.39(13) . . ?
C17 Fe2 C15 68.39(13) . . ?
C22 Fe2 C15 161.17(13) . . ?
C20 Fe2 C15 107.80(13) . . ?
C13 Fe2 C16 68.62(12) . . ?
C14 Fe2 C16 68.75(13) . . ?
C19 Fe2 C16 158.29(13) . . ?
C18 Fe2 C16 160.33(14) . . ?
C21 Fe2 C16 109.15(13) . . ?
C17 Fe2 C16 40.41(12) . . ?
C22 Fe2 C16 124.76(14) . . ?
C20 Fe2 C16 123.29(13) . . ?
C15 Fe2 C16 40.67(13) . . ?
C24 Fe3 C33 103.68(13) . . ?
C24 Fe3 C29 120.39(14) . . ?
C33 Fe3 C29 40.73(14) . . ?
C24 Fe3 C28 41.50(12) . . ?
C33 Fe3 C28 120.23(13) . . ?
C29 Fe3 C28 156.77(14) . . ?
C24 Fe3 C25 41.28(12) . . ?
C33 Fe3 C25 120.82(13) . . ?
C29 Fe3 C25 106.96(13) . . ?
C28 Fe3 C25 69.08(13) . . ?
C24 Fe3 C32 119.93(13) . . ?
C33 Fe3 C32 40.46(13) . . ?
C29 Fe3 C32 68.04(14) . . ?
C28 Fe3 C32 106.03(13) . . ?
C25 Fe3 C32 156.60(13) . . ?
C24 Fe3 C31 157.40(13) . . ?
C33 Fe3 C31 68.38(13) . . ?
C29 Fe3 C31 68.17(14) . . ?
C28 Fe3 C31 122.84(13) . . ?
C25 Fe3 C31 160.91(13) . . ?
C32 Fe3 C31 40.55(13) . . ?
C24 Fe3 C30 158.40(14) . . ?
C33 Fe3 C30 68.66(14) . . ?
C29 Fe3 C30 40.87(15) . . ?
C28 Fe3 C30 159.82(14) . . ?
C25 Fe3 C30 124.06(13) . . ?
C32 Fe3 C30 68.08(13) . . ?
C31 Fe3 C30 40.30(14) . . ?
C24 Fe3 C26 68.81(13) . . ?
C33 Fe3 C26 158.30(14) . . ?
C29 Fe3 C26 124.27(15) . . ?
C28 Fe3 C26 68.40(13) . . ?
C25 Fe3 C26 40.38(13) . . ?
C32 Fe3 C26 160.91(13) . . ?
C31 Fe3 C26 125.97(13) . . ?
C30 Fe3 C26 110.49(14) . . ?
C24 Fe3 C27 68.82(12) . . ?
C33 Fe3 C27 157.46(14) . . ?
C29 Fe3 C27 161.31(15) . . ?
C28 Fe3 C27 40.31(13) . . ?
C25 Fe3 C27 68.32(13) . . ?
C32 Fe3 C27 123.57(14) . . ?
C31 Fe3 C27 110.02(14) . . ?
C30 Fe3 C27 125.67(14) . . ?
C26 Fe3 C27 40.59(13) . . ?
O1 Tb1 O2 118.36(7) 3_556 . ?
O1 Tb1 O5 149.18(7) 3_556 . ?
O2 Tb1 O5 83.35(7) . . ?
O1 Tb1 O7 86.57(7) 3_556 . ?
O2 Tb1 O7 141.94(7) . . ?
O5 Tb1 O7 87.78(7) . . ?
O1 Tb1 O3 81.68(7) 3_556 . ?
O2 Tb1 O3 79.65(7) . . ?
O5 Tb1 O3 81.26(7) . . ?
O7 Tb1 O3 135.36(7) . . ?
O1 Tb1 O9 76.85(7) 3_556 . ?
O2 Tb1 O9 82.78(7) . . ?
O5 Tb1 O9 130.47(7) . . ?
O7 Tb1 O9 75.21(7) . . ?
O3 Tb1 O9 141.31(7) . . ?
O1 Tb1 O6 150.20(7) 3_556 . ?
O2 Tb1 O6 71.55(7) . . ?
O5 Tb1 O6 53.69(6) . . ?
O7 Tb1 O6 73.41(7) . . ?
O3 Tb1 O6 128.04(6) . . ?
O9 Tb1 O6 76.82(7) . . ?
O1 Tb1 O4 77.59(7) 3_556 . ?
O2 Tb1 O4 128.58(7) . . ?
O5 Tb1 O4 71.64(7) . . ?
O7 Tb1 O4 82.30(7) . . ?
O3 Tb1 O4 53.14(7) . . ?
O9 Tb1 O4 146.69(7) . . ?
O6 Tb1 O4 119.90(7) . . ?
O1 Tb1 C23 166.23(8) 3_556 . ?
O2 Tb1 C23 75.11(8) . . ?
O5 Tb1 C23 27.00(8) . . ?
O7 Tb1 C23 80.31(8) . . ?
O3 Tb1 C23 104.79(7) . . ?
O9 Tb1 C23 103.54(8) . . ?
O6 Tb1 C23 26.72(7) . . ?
O4 Tb1 C23 96.39(7) . . ?
O1 Tb1 O1 69.11(7) 3_556 . ?
O2 Tb1 O1 49.32(6) . . ?
O5 Tb1 O1 126.81(6) . . ?
O7 Tb1 O1 143.63(6) . . ?
O3 Tb1 O1 69.15(6) . . ?
O9 Tb1 O1 73.22(7) . . ?
O6 Tb1 O1 115.58(6) . . ?
O4 Tb1 O1 116.30(6) . . ?
C23 Tb1 O1 124.43(7) . . ?
O1 Tb1 C12 80.58(7) 3_556 . ?
O2 Tb1 C12 103.84(8) . . ?
O5 Tb1 C12 72.63(7) . . ?
O7 Tb1 C12 108.62(8) . . ?
O3 Tb1 C12 26.98(8) . . ?
O9 Tb1 C12 156.86(8) . . ?
O6 Tb1 C12 126.31(7) . . ?
O4 Tb1 C12 26.33(8) . . ?
C23 Tb1 C12 99.59(8) . . ?
O1 Tb1 C12 94.07(7) . . ?
O1 Tb1 C1 94.43(8) 3_556 . ?
O2 Tb1 C1 23.98(7) . . ?
O5 Tb1 C1 104.69(7) . . ?
O7 Tb1 C1 151.43(7) . . ?
O3 Tb1 C1 72.73(7) . . ?
O9 Tb1 C1 77.24(7) . . ?
O6 Tb1 C1 93.15(7) . . ?
O4 Tb1 C1 125.84(7) . . ?
C23 Tb1 C1 99.09(8) . . ?
O1 Tb1 C1 25.34(7) . . ?
C12 Tb1 C1 99.68(8) . . ?

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
O2 C1 C2 C6 -173.3(3) . . . . ?
O1 C1 C2 C6 6.5(4) . . . . ?
Tb1 C1 C2 C6 -166.8(8) . . . . ?
O2 C1 C2 C3 -3.8(4) . . . . ?
O1 C1 C2 C3 175.9(3) . . . . ?
Tb1 C1 C2 C3 2.6(11) . . . . ?
O2 C1 C2 Fe1 -87.3(3) . . . . ?
O1 C1 C2 Fe1 92.5(3) . . . . ?
Tb1 C1 C2 Fe1 -80.8(10) . . . . ?
C6 C2 C3 C4 0.9(3) . . . . ?
C1 C2 C3 C4 -170.2(3) . . . . ?
Fe1 C2 C3 C4 -59.8(2) . . . . ?
C6 C2 C3 Fe1 60.8(2) . . . . ?
C1 C2 C3 Fe1 -110.3(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
Fe1 C3 C4 C5 -59.6(2) . . . . ?
C2 C3 C4 Fe1 59.2(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
Fe1 C4 C5 C6 -59.1(2) . . . . ?
C3 C4 C5 Fe1 58.8(2) . . . . ?
C3 C2 C6 C5 -1.2(3) . . . . ?
C1 C2 C6 C5 169.8(3) . . . . ?
Fe1 C2 C6 C5 58.7(2) . . . . ?
C3 C2 C6 Fe1 -59.8(2) . . . . ?
C1 C2 C6 Fe1 111.1(3) . . . . ?
C4 C5 C6 C2 1.0(3) . . . . ?
Fe1 C5 C6 C2 -57.8(2) . . . . ?
C4 C5 C6 Fe1 58.7(2) . . . . ?
C11 C7 C8 C9 0.1(4) . . . . ?
Fe1 C7 C8 C9 59.6(2) . . . . ?
C11 C7 C8 Fe1 -59.5(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
Fe1 C8 C9 C10 59.6(2) . . . . ?
C7 C8 C9 Fe1 -59.5(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
Fe1 C9 C10 C11 59.0(2) . . . . ?
C8 C9 C10 Fe1 -59.3(2) . . . . ?
C8 C7 C11 C10 -0.3(3) . . . . ?
Fe1 C7 C11 C10 -59.5(2) . . . . ?
C8 C7 C11 Fe1 59.3(2) . . . . ?
C9 C10 C11 C7 0.4(4) . . . . ?
Fe1 C10 C11 C7 59.5(2) . . . . ?
C9 C10 C11 Fe1 -59.1(2) . . . . ?
O4 C12 C13 C17 10.5(4) . . . . ?
O3 C12 C13 C17 -170.6(3) . . . . ?
O4 C12 C13 C14 -176.0(3) . . . . ?
O3 C12 C13 C14 2.9(4) . . . . ?
O4 C12 C13 Fe2 98.2(3) . . . . ?
O3 C12 C13 Fe2 -82.9(3) . . . . ?
C17 C13 C14 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 -175.1(3) . . . . ?
Fe2 C13 C14 C15 -60.2(2) . . . . ?
C17 C13 C14 Fe2 59.6(2) . . . . ?
C12 C13 C14 Fe2 -114.9(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
Fe2 C14 C15 C16 -59.0(2) . . . . ?
C13 C14 C15 Fe2 59.5(2) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
Fe2 C15 C16 C17 -58.6(2) . . . . ?
C14 C15 C16 Fe2 58.3(2) . . . . ?
C15 C16 C17 C13 -0.1(3) . . . . ?
Fe2 C16 C17 C13 -58.9(2) . . . . ?
C15 C16 C17 Fe2 58.8(2) . . . . ?
C14 C13 C17 C16 0.4(3) . . . . ?
C12 C13 C17 C16 174.8(3) . . . . ?
Fe2 C13 C17 C16 59.7(2) . . . . ?
C14 C13 C17 Fe2 -59.3(2) . . . . ?
C12 C13 C17 Fe2 115.1(3) . . . . ?
C22 C18 C19 C20 -0.1(4) . . . . ?
Fe2 C18 C19 C20 59.5(2) . . . . ?
C22 C18 C19 Fe2 -59.6(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
Fe2 C19 C20 C21 59.2(2) . . . . ?
C18 C19 C20 Fe2 -59.3(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
Fe2 C20 C21 C22 59.4(2) . . . . ?
C19 C20 C21 Fe2 -59.1(2) . . . . ?
C19 C18 C22 C21 0.3(3) . . . . ?
Fe2 C18 C22 C21 -59.2(2) . . . . ?
C19 C18 C22 Fe2 59.5(2) . . . . ?
C20 C21 C22 C18 -0.3(4) . . . . ?
Fe2 C21 C22 C18 59.3(2) . . . . ?
C20 C21 C22 Fe2 -59.6(2) . . . . ?
O6 C23 C24 C25 8.4(5) . . . . ?
O5 C23 C24 C25 -171.3(3) . . . . ?
O6 C23 C24 C28 -179.3(3) . . . . ?
O5 C23 C24 C28 1.1(4) . . . . ?
O6 C23 C24 Fe3 94.8(3) . . . . ?
O5 C23 C24 Fe3 -84.9(3) . . . . ?
C28 C24 C25 C26 -0.4(4) . . . . ?
C23 C24 C25 C26 173.1(3) . . . . ?
Fe3 C24 C25 C26 59.6(2) . . . . ?
C28 C24 C25 Fe3 -60.0(2) . . . . ?
C23 C24 C25 Fe3 113.5(3) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
Fe3 C25 C26 C27 59.1(2) . . . . ?
C24 C25 C26 Fe3 -58.7(2) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
Fe3 C26 C27 C28 58.4(2) . . . . ?
C25 C26 C27 Fe3 -58.8(2) . . . . ?
C26 C27 C28 C24 0.1(4) . . . . ?
Fe3 C27 C28 C24 58.8(2) . . . . ?
C26 C27 C28 Fe3 -58.7(2) . . . . ?
C25 C24 C28 C27 0.1(4) . . . . ?
C23 C24 C28 C27 -173.4(3) . . . . ?
Fe3 C24 C28 C27 -59.9(2) . . . . ?
C25 C24 C28 Fe3 60.1(2) . . . . ?
C23 C24 C28 Fe3 -113.5(3) . . . . ?
C33 C29 C30 C31 0.2(4) . . . . ?
Fe3 C29 C30 C31 -59.2(2) . . . . ?
C33 C29 C30 Fe3 59.4(2) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
Fe3 C30 C31 C32 -59.4(2) . . . . ?
C29 C30 C31 Fe3 58.7(2) . . . . ?
C30 C31 C32 C33 0.9(4) . . . . ?
Fe3 C31 C32 C33 -58.7(2) . . . . ?
C30 C31 C32 Fe3 59.7(2) . . . . ?
C31 C32 C33 C29 -0.8(4) . . . . ?
Fe3 C32 C33 C29 -59.9(2) . . . . ?
C31 C32 C33 Fe3 59.1(2) . . . . ?
C30 C29 C33 C32 0.4(4) . . . . ?
Fe3 C29 C33 C32 60.2(2) . . . . ?
C30 C29 C33 Fe3 -59.9(2) . . . . ?
O7 C34 N1 C35 0.9(5) . . . . ?
O7 C34 N1 C36 -178.3(3) . . . . ?
O8 C37 N2 C39 -5.4(6) . . . . ?
O8 C37 N2 C38 177.7(4) . . . . ?
O2 C1 O1 Tb1 -170.2(5) . . . 3_556 ?
C2 C1 O1 Tb1 10.0(8) . . . 3_556 ?
Tb1 C1 O1 Tb1 -171.3(7) . . . 3_556 ?
O2 C1 O1 Tb1 1.1(2) . . . . ?
C2 C1 O1 Tb1 -178.6(2) . . . . ?
O1 C1 O2 Tb1 -1.4(3) . . . . ?
C2 C1 O2 Tb1 178.37(19) . . . . ?
O4 C12 O3 Tb1 -9.3(3) . . . . ?
C13 C12 O3 Tb1 171.8(2) . . . . ?
O3 C12 O4 Tb1 8.8(3) . . . . ?
C13 C12 O4 Tb1 -172.4(2) . . . . ?
O6 C23 O5 Tb1 -3.5(3) . . . . ?
C24 C23 O5 Tb1 176.1(2) . . . . ?
O5 C23 O6 Tb1 3.3(3) . . . . ?
C24 C23 O6 Tb1 -176.3(2) . . . . ?
N1 C34 O7 Tb1 -171.9(2) . . . . ?

_refine_diff_density_max         0.934
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2248463'
loop_
_audit_author_name
_audit_author_address
'Marcus Korb'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-11-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C99 H82 Fe9 Gd3 O19, 2(C16 H36 N), Cl [+ solvent/salts]'

_chemical_formula_sum            'C131 H154 Cl Fe9 Gd3 N2 O19 [+ solvent/salts]'

_chemical_formula_weight         3070.40

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'
O O 0.0492 0.0322 '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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   15.2698(6)
_cell_length_b                   42.938(2)
_cell_length_c                   47.545(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.118(4)
_cell_angle_gamma                90
_cell_volume                     31173(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120
_cell_measurement_reflns_used    5830
_cell_measurement_theta_min      3.1970
_cell_measurement_theta_max      54.6720


_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             12392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1

_exptl_absorpt_coefficient_mu    15.173
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.31155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118715
_diffrn_reflns_av_unetI/netI     0.3348
_diffrn_reflns_av_R_equivalents  0.1708
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         3.072
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_full        65.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             52855
_reflns_number_gt                16506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 4.6.8'
_computing_publication_material  'Diamond 4.6.8'

_refine_special_details          
;
A solvent mask was used (SQUEEZE) which masked a VOID volume together with an 
electron count as given below. This may originate from 8 formula
units of [Bu4N]Cl and 22 molecules of either Et2O or THF.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         52855
_refine_ls_number_parameters     2683
_refine_ls_number_restraints     4997
_refine_ls_R_factor_all          0.2217
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2431
_refine_ls_wR_factor_gt          0.1788
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_restrained_S_all      0.786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.3876(11) 0.0699(4) 0.9935(3) 0.054(3) Uani 1 1 d . U . . .
C2 C 0.4383(8) 0.0607(3) 1.0201(2) 0.067(3) Uani 1 1 d G U . . .
C3 C 0.4637(8) 0.0295(3) 1.0257(3) 0.078(4) Uani 1 1 d G U . . .
H3 H 0.4505 0.0123 1.0146 0.094 Uiso 1 1 calc R U . . .
C4 C 0.5126(8) 0.0293(3) 1.0511(3) 0.089(4) Uani 1 1 d G U . . .
H4 H 0.5371 0.0118 1.0596 0.107 Uiso 1 1 calc R U . . .
C5 C 0.5174(8) 0.0603(4) 1.0613(2) 0.085(4) Uani 1 1 d G U . . .
H5 H 0.5457 0.0668 1.0776 0.102 Uiso 1 1 calc R U . . .
C6 C 0.4716(8) 0.0798(3) 1.0421(3) 0.077(4) Uani 1 1 d G U . . .
H6 H 0.4645 0.1012 1.0437 0.092 Uiso 1 1 calc R U . . .
C7 C 0.6672(9) 0.0895(2) 1.0131(3) 0.075(4) Uani 1 1 d G U . . .
H7 H 0.6719 0.1097 1.0199 0.090 Uiso 1 1 calc R U . . .
C8 C 0.7025(7) 0.0624(3) 1.0260(2) 0.067(4) Uani 1 1 d G U . . .
H8 H 0.7345 0.0618 1.0427 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6805(8) 0.0364(2) 1.0090(3) 0.070(3) Uani 1 1 d G U . . .
H9 H 0.6956 0.0157 1.0126 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6316(8) 0.0473(3) 0.9856(2) 0.069(3) Uani 1 1 d G U . . .
H10 H 0.6089 0.0351 0.9711 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6233(8) 0.0801(3) 0.9881(2) 0.072(4) Uani 1 1 d G U . . .
H11 H 0.5943 0.0932 0.9756 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4755(10) 0.0982(4) 0.9092(3) 0.045(3) Uani 1 1 d . U . . .
C13 C 0.5586(6) 0.1016(3) 0.8930(2) 0.050(3) Uani 1 1 d G U . . .
C14 C 0.6439(7) 0.0980(3) 0.90452(16) 0.061(3) Uani 1 1 d G U . . .
H14 H 0.6575 0.0958 0.9235 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7048(5) 0.0986(3) 0.8820(2) 0.062(3) Uani 1 1 d G U . . .
H15 H 0.7652 0.0967 0.8836 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6571(7) 0.1025(3) 0.85655(17) 0.065(3) Uani 1 1 d G U . . .
H16 H 0.6809 0.1036 0.8386 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5667(6) 0.1043(3) 0.8634(2) 0.058(3) Uani 1 1 d G U . . .
H17 H 0.5210 0.1069 0.8506 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5390(7) 0.0267(3) 0.8869(3) 0.067(3) Uani 1 1 d G U . . .
H18 H 0.4872 0.0275 0.8971 0.080 Uiso 1 1 calc R U . . .
C19 C 0.6241(8) 0.0219(3) 0.89813(19) 0.069(3) Uani 1 1 d G U . . .
H19 H 0.6379 0.0191 0.9170 0.083 Uiso 1 1 calc R U . . .
C20 C 0.6846(6) 0.0222(3) 0.8755(3) 0.074(4) Uani 1 1 d G U . . .
H20 H 0.7449 0.0196 0.8769 0.089 Uiso 1 1 calc R U . . .
C21 C 0.6369(8) 0.0272(3) 0.85022(19) 0.073(4) Uani 1 1 d G U . . .
H21 H 0.6604 0.0284 0.8322 0.088 Uiso 1 1 calc R U . . .
C22 C 0.5469(7) 0.0299(3) 0.8572(2) 0.073(4) Uani 1 1 d G U . . .
H22 H 0.5011 0.0333 0.8447 0.087 Uiso 1 1 calc R U . . .
C23 C 0.3453(12) 0.0813(4) 0.8140(3) 0.060(4) Uani 1 1 d . U . . .
C24 C 0.3824(11) 0.0695(3) 0.7880(2) 0.085(4) Uani 1 1 d G U . . .
C25 C 0.3353(9) 0.0662(4) 0.7624(3) 0.101(4) Uani 1 1 d G U . . .
H25 H 0.2747 0.0670 0.7604 0.121 Uiso 1 1 calc R U . . .
C26 C 0.3969(13) 0.0614(4) 0.7405(2) 0.115(5) Uani 1 1 d G U . . .
H26 H 0.3837 0.0585 0.7216 0.138 Uiso 1 1 calc R U . . .
C27 C 0.4820(10) 0.0618(4) 0.7526(3) 0.119(5) Uani 1 1 d G U . . .
H27 H 0.5344 0.0592 0.7429 0.143 Uiso 1 1 calc R U . . .
C28 C 0.4731(10) 0.0668(4) 0.7820(3) 0.099(4) Uani 1 1 d G U . . .
H28 H 0.5186 0.0680 0.7949 0.119 Uiso 1 1 calc R U . . .
C29 C 0.4980(10) 0.1406(4) 0.7666(3) 0.119(5) Uani 1 1 d G U . . .
H29 H 0.5523 0.1398 0.7754 0.142 Uiso 1 1 calc R U . . .
C30 C 0.4825(12) 0.1374(3) 0.7373(3) 0.120(5) Uani 1 1 d G U . . .
H30 H 0.5248 0.1341 0.7235 0.144 Uiso 1 1 calc R U . . .
C31 C 0.3909(13) 0.1400(4) 0.7326(2) 0.118(5) Uani 1 1 d G U . . .
H31 H 0.3628 0.1388 0.7152 0.142 Uiso 1 1 calc R U . . .
C32 C 0.3499(10) 0.1449(4) 0.7590(3) 0.115(5) Uani 1 1 d G U . . .
H32 H 0.2901 0.1474 0.7620 0.138 Uiso 1 1 calc R U . . .
C33 C 0.4160(12) 0.1453(4) 0.7800(2) 0.111(5) Uani 1 1 d G U . . .
H33 H 0.4073 0.1481 0.7992 0.133 Uiso 1 1 calc R U . . .
C34 C 0.0871(11) 0.1389(4) 0.8642(4) 0.056(4) Uani 1 1 d . U . . .
C35 C 0.0086(6) 0.1387(3) 0.8451(2) 0.056(3) Uani 1 1 d G U . . .
C36 C 0.0114(6) 0.1374(3) 0.8152(2) 0.061(3) Uani 1 1 d G U . . .
H36 H 0.0618 0.1371 0.8043 0.073 Uiso 1 1 calc R U . . .
C37 C -0.0761(8) 0.1366(3) 0.80509(16) 0.063(3) Uani 1 1 d G U . . .
H37 H -0.0931 0.1357 0.7863 0.075 Uiso 1 1 calc R U . . .
C38 C -0.1330(5) 0.1374(3) 0.8287(2) 0.059(3) Uani 1 1 d G U . . .
H38 H -0.1939 0.1371 0.8280 0.071 Uiso 1 1 calc R U . . .
C39 C -0.0807(7) 0.1387(3) 0.85336(16) 0.056(3) Uani 1 1 d G U . . .
H39 H -0.1013 0.1394 0.8717 0.067 Uiso 1 1 calc R U . . .
C40 C 0.0141(7) 0.0630(3) 0.8499(2) 0.067(3) Uani 1 1 d G U . . .
H40 H 0.0589 0.0642 0.8631 0.080 Uiso 1 1 calc R U . . .
C41 C 0.0248(7) 0.0621(3) 0.8202(3) 0.078(4) Uani 1 1 d G U . . .
H41 H 0.0778 0.0625 0.8106 0.093 Uiso 1 1 calc R U . . .
C42 C -0.0597(9) 0.0604(3) 0.80777(17) 0.075(4) Uani 1 1 d G U . . .
H42 H -0.0717 0.0595 0.7886 0.089 Uiso 1 1 calc R U . . .
C43 C -0.1226(6) 0.0602(3) 0.8297(2) 0.071(3) Uani 1 1 d G U . . .
H43 H -0.1830 0.0592 0.8275 0.085 Uiso 1 1 calc R U . . .
C44 C -0.0769(8) 0.0618(3) 0.85575(18) 0.061(3) Uani 1 1 d G U . . .
H44 H -0.1023 0.0621 0.8735 0.073 Uiso 1 1 calc R U . . .
C45 C 0.0996(11) 0.2181(4) 0.9207(3) 0.053(3) Uani 1 1 d . U . . .
C46 C 0.0682(8) 0.2508(2) 0.9218(3) 0.065(3) Uani 1 1 d G U . . .
C47 C 0.0895(7) 0.2751(3) 0.9027(2) 0.069(3) Uani 1 1 d G U . . .
H47 H 0.1243 0.2731 0.8867 0.083 Uiso 1 1 calc R U . . .
C48 C 0.0484(9) 0.3028(2) 0.9122(3) 0.078(4) Uani 1 1 d G U . . .
H48 H 0.0515 0.3222 0.9035 0.094 Uiso 1 1 calc R U . . .
C49 C 0.0017(8) 0.2957(3) 0.9371(3) 0.083(4) Uani 1 1 d G U . . .
H49 H -0.0312 0.3096 0.9477 0.099 Uiso 1 1 calc R U . . .
C50 C 0.0139(8) 0.2636(3) 0.9431(2) 0.071(3) Uani 1 1 d G U . . .
H50 H -0.0096 0.2528 0.9583 0.086 Uiso 1 1 calc R U . . .
C51 C 0.2466(9) 0.2677(3) 0.9561(3) 0.080(4) Uani 1 1 d G U . . .
H51 H 0.2668 0.2475 0.9529 0.096 Uiso 1 1 calc R U . . .
C52 C 0.2615(8) 0.2939(4) 0.9385(2) 0.087(4) Uani 1 1 d G U . . .
H52 H 0.2933 0.2939 0.9219 0.104 Uiso 1 1 calc R U . . .
C53 C 0.2194(9) 0.3200(3) 0.9509(3) 0.091(4) Uani 1 1 d G U . . .
H53 H 0.2188 0.3401 0.9437 0.109 Uiso 1 1 calc R U . . .
C54 C 0.1784(8) 0.3099(3) 0.9761(3) 0.086(4) Uani 1 1 d G U . . .
H54 H 0.1462 0.3223 0.9883 0.103 Uiso 1 1 calc R U . . .
C55 C 0.1952(8) 0.2776(3) 0.9793(3) 0.082(4) Uani 1 1 d G U . . .
H55 H 0.1759 0.2651 0.9940 0.098 Uiso 1 1 calc R U . . .
C56 C 0.2708(10) 0.0369(4) 0.8928(3) 0.048(3) Uani 1 1 d . U . . .
C57 C 0.2606(9) 0.0032(2) 0.8872(3) 0.065(3) Uani 1 1 d G U . . .
C58 C 0.2120(8) -0.0093(3) 0.8643(2) 0.068(3) Uani 1 1 d G U . . .
H58 H 0.1881 0.0020 0.8495 0.082 Uiso 1 1 calc R U . . .
C59 C 0.2062(8) -0.0420(3) 0.8681(3) 0.076(4) Uani 1 1 d G U . . .
H59 H 0.1779 -0.0559 0.8561 0.091 Uiso 1 1 calc R U . . .
C60 C 0.2513(9) -0.0498(2) 0.8932(3) 0.073(4) Uani 1 1 d G U . . .
H60 H 0.2577 -0.0697 0.9007 0.088 Uiso 1 1 calc R U . . .
C61 C 0.2849(8) -0.0218(3) 0.9050(2) 0.067(3) Uani 1 1 d G U . . .
H61 H 0.3172 -0.0202 0.9216 0.081 Uiso 1 1 calc R U . . .
C62 C 0.0309(9) 0.0013(3) 0.9012(3) 0.077(4) Uani 1 1 d G U . . .
H62 H 0.0059 0.0121 0.8863 0.092 Uiso 1 1 calc R U . . .
C63 C 0.0253(9) -0.0313(3) 0.9059(3) 0.080(4) Uani 1 1 d G U . . .
H63 H -0.0041 -0.0456 0.8945 0.096 Uiso 1 1 calc R U . . .
C64 C 0.0725(9) -0.0384(3) 0.9308(3) 0.077(4) Uani 1 1 d G U . . .
H64 H 0.0794 -0.0580 0.9387 0.092 Uiso 1 1 calc R U . . .
C65 C 0.1073(8) -0.0101(3) 0.9416(2) 0.078(4) Uani 1 1 d G U . . .
H65 H 0.1410 -0.0080 0.9578 0.094 Uiso 1 1 calc R U . . .
C66 C 0.0816(9) 0.0144(2) 0.9233(3) 0.079(4) Uani 1 1 d G U . . .
H66 H 0.0955 0.0353 0.9254 0.095 Uiso 1 1 calc R U . . .
C67 C 0.1302(10) 0.1081(4) 0.9684(3) 0.052(3) Uani 1 1 d . U . . .
C68 C 0.0497(5) 0.1001(3) 0.9852(2) 0.052(3) Uani 1 1 d G U . . .
C69 C -0.0090(7) 0.12290(19) 0.9958(2) 0.052(3) Uani 1 1 d G U . . .
H69 H -0.0024 0.1444 0.9944 0.062 Uiso 1 1 calc R U . . .
C70 C -0.0796(6) 0.1071(3) 1.0089(2) 0.056(3) Uani 1 1 d G U . . .
H70 H -0.1274 0.1164 1.0176 0.067 Uiso 1 1 calc R U . . .
C71 C -0.0646(6) 0.0746(2) 1.0064(2) 0.057(3) Uani 1 1 d G U . . .
H71 H -0.1007 0.0589 1.0132 0.068 Uiso 1 1 calc R U . . .
C72 C 0.0154(7) 0.0703(2) 0.9918(2) 0.049(3) Uani 1 1 d G U . . .
H72 H 0.0408 0.0513 0.9872 0.059 Uiso 1 1 calc R U . . .
C73 C -0.1785(6) 0.1126(3) 0.9470(2) 0.060(3) Uani 1 1 d G U . . .
H73 H -0.2220 0.1248 0.9550 0.072 Uiso 1 1 calc R U . . .
C74 C -0.1775(6) 0.0795(3) 0.9460(2) 0.056(3) Uani 1 1 d G U . . .
H74 H -0.2203 0.0663 0.9532 0.068 Uiso 1 1 calc R U . . .
C75 C -0.0998(7) 0.0701(2) 0.9320(2) 0.059(3) Uani 1 1 d G U . . .
H75 H -0.0828 0.0497 0.9285 0.071 Uiso 1 1 calc R U . . .
C76 C -0.0528(6) 0.0973(3) 0.9244(2) 0.057(3) Uani 1 1 d G U . . .
H76 H 0.0005 0.0978 0.9149 0.068 Uiso 1 1 calc R U . . .
C77 C -0.1014(8) 0.1236(2) 0.9336(2) 0.063(3) Uani 1 1 d G U . . .
H77 H -0.0856 0.1443 0.9313 0.075 Uiso 1 1 calc R U . . .
C78 C 0.3411(11) 0.1716(4) 0.9556(3) 0.053(3) Uani 1 1 d . U . . .
C79 C 0.4199(6) 0.1775(3) 0.9721(2) 0.062(3) Uani 1 1 d G U . . .
C80 C 0.4898(8) 0.1564(2) 0.9770(3) 0.068(3) Uani 1 1 d G U . . .
H80 H 0.4914 0.1356 0.9716 0.081 Uiso 1 1 calc R U . . .
C81 C 0.5568(6) 0.1726(3) 0.9917(3) 0.065(3) Uani 1 1 d G U . . .
H81 H 0.6100 0.1643 0.9976 0.078 Uiso 1 1 calc R U . . .
C82 C 0.5284(7) 0.2037(2) 0.9958(2) 0.060(3) Uani 1 1 d G U . . .
H82 H 0.5597 0.2194 1.0049 0.072 Uiso 1 1 calc R U . . .
C83 C 0.4437(7) 0.2068(2) 0.9837(3) 0.062(3) Uani 1 1 d G U . . .
H83 H 0.4099 0.2248 0.9834 0.074 Uiso 1 1 calc R U . . .
C84 C 0.5164(8) 0.1919(4) 0.9107(3) 0.081(4) Uani 1 1 d G U . . .
H84 H 0.4726 0.1813 0.9011 0.097 Uiso 1 1 calc R U . . .
C85 C 0.5981(10) 0.1793(3) 0.9194(3) 0.082(4) Uani 1 1 d G U . . .
H85 H 0.6172 0.1590 0.9163 0.099 Uiso 1 1 calc R U . . .
C86 C 0.6456(7) 0.2031(4) 0.9335(3) 0.083(4) Uani 1 1 d G U . . .
H86 H 0.7012 0.2011 0.9413 0.099 Uiso 1 1 calc R U . . .
C87 C 0.5932(10) 0.2304(3) 0.9335(3) 0.085(4) Uani 1 1 d G U . . .
H87 H 0.6085 0.2495 0.9414 0.102 Uiso 1 1 calc R U . . .
C88 C 0.5134(8) 0.2235(3) 0.9195(3) 0.088(4) Uani 1 1 d G U . . .
H88 H 0.4673 0.2373 0.9166 0.106 Uiso 1 1 calc R U . . .
C89 C 0.3364(12) 0.1724(4) 0.8630(3) 0.058(3) Uani 1 1 d . U . . .
C90 C 0.3562(11) 0.2050(3) 0.8566(3) 0.084(4) Uani 1 1 d G U . . .
C91 C 0.3215(9) 0.2314(4) 0.8707(2) 0.092(4) Uani 1 1 d G U . . .
H91 H 0.2895 0.2311 0.8873 0.110 Uiso 1 1 calc R U . . .
C92 C 0.3440(11) 0.2583(3) 0.8549(3) 0.098(4) Uani 1 1 d G U . . .
H92 H 0.3295 0.2787 0.8594 0.117 Uiso 1 1 calc R U . . .
C93 C 0.3927(10) 0.2485(3) 0.8311(3) 0.100(4) Uani 1 1 d G U . . .
H93 H 0.4157 0.2614 0.8172 0.120 Uiso 1 1 calc R U . . .
C94 C 0.4003(10) 0.2156(3) 0.8321(3) 0.091(4) Uani 1 1 d G U . . .
H94 H 0.4290 0.2031 0.8191 0.109 Uiso 1 1 calc R U . . .
C95 C 0.1423(10) 0.2180(5) 0.8332(3) 0.113(5) Uani 1 1 d G U . . .
H95 H 0.1103 0.2135 0.8493 0.135 Uiso 1 1 calc R U . . .
C96 C 0.1561(12) 0.2481(4) 0.8216(4) 0.121(5) Uani 1 1 d G U . . .
H96 H 0.1346 0.2667 0.8287 0.145 Uiso 1 1 calc R U . . .
C97 C 0.2083(11) 0.2447(4) 0.7971(3) 0.115(5) Uani 1 1 d G U . . .
H97 H 0.2271 0.2607 0.7854 0.139 Uiso 1 1 calc R U . . .
C98 C 0.2268(10) 0.2125(4) 0.7936(3) 0.108(5) Uani 1 1 d G U . . .
H98 H 0.2598 0.2038 0.7792 0.129 Uiso 1 1 calc R U . . .
C99 C 0.1860(12) 0.1960(3) 0.8159(4) 0.106(5) Uani 1 1 d G U . . .
H99 H 0.1876 0.1746 0.8187 0.127 Uiso 1 1 calc R U . . .
C101 C 0.4011(11) 0.2239(4) 0.5479(4) 0.058(3) Uani 1 1 d . U . . .
C102 C 0.4453(8) 0.2519(2) 0.5399(3) 0.062(3) Uani 1 1 d G U . . .
C103 C 0.4323(7) 0.2810(3) 0.5534(2) 0.069(3) Uani 1 1 d G U . . .
H103 H 0.3994 0.2844 0.5695 0.082 Uiso 1 1 calc R U . . .
C104 C 0.4784(9) 0.3040(2) 0.5379(3) 0.076(4) Uani 1 1 d G U . . .
H104 H 0.4810 0.3252 0.5421 0.092 Uiso 1 1 calc R U . . .
C105 C 0.5199(7) 0.2891(3) 0.5148(2) 0.075(4) Uani 1 1 d G U . . .
H105 H 0.5544 0.2987 0.5013 0.090 Uiso 1 1 calc R U . . .
C106 C 0.4994(8) 0.2569(3) 0.5160(2) 0.068(3) Uani 1 1 d G U . . .
H106 H 0.5181 0.2417 0.5035 0.081 Uiso 1 1 calc R U . . .
C107 C 0.2603(7) 0.2957(3) 0.5134(2) 0.070(4) Uani 1 1 d G U . . .
H107 H 0.2286 0.3011 0.5294 0.084 Uiso 1 1 calc R U . . .
C108 C 0.2673(8) 0.2654(2) 0.5017(3) 0.066(3) Uani 1 1 d G U . . .
H108 H 0.2410 0.2475 0.5086 0.079 Uiso 1 1 calc R U . . .
C109 C 0.3215(8) 0.2674(3) 0.4775(2) 0.069(4) Uani 1 1 d G U . . .
H109 H 0.3369 0.2509 0.4658 0.082 Uiso 1 1 calc R U . . .
C110 C 0.3480(7) 0.2989(3) 0.4743(2) 0.074(4) Uani 1 1 d G U . . .
H110 H 0.3838 0.3067 0.4602 0.089 Uiso 1 1 calc R U . . .
C111 C 0.3102(9) 0.3164(2) 0.4965(3) 0.076(4) Uani 1 1 d G U . . .
H111 H 0.3169 0.3377 0.4995 0.092 Uiso 1 1 calc R U . . .
C112 C 0.1521(11) 0.1749(4) 0.5250(3) 0.051(3) Uani 1 1 d . U . . .
C113 C 0.0710(6) 0.1797(3) 0.5072(2) 0.063(3) Uani 1 1 d G U . . .
C114 C 0.0007(8) 0.1583(2) 0.5040(3) 0.067(3) Uani 1 1 d G U . . .
H114 H -0.0018 0.1383 0.5114 0.081 Uiso 1 1 calc R U . . .
C115 C -0.0651(6) 0.1729(3) 0.4874(3) 0.073(4) Uani 1 1 d G U . . .
H115 H -0.1182 0.1641 0.4821 0.087 Uiso 1 1 calc R U . . .
C116 C -0.0355(7) 0.2033(3) 0.4805(2) 0.067(3) Uani 1 1 d G U . . .
H116 H -0.0658 0.2179 0.4698 0.080 Uiso 1 1 calc R U . . .
C117 C 0.0486(7) 0.2075(2) 0.4927(3) 0.062(3) Uani 1 1 d G U . . .
H117 H 0.0830 0.2253 0.4914 0.074 Uiso 1 1 calc R U . . .
C118 C -0.0365(8) 0.1944(3) 0.5680(3) 0.074(4) Uani 1 1 d G U . . .
H118 H -0.0007 0.1816 0.5789 0.089 Uiso 1 1 calc R U . . .
C119 C -0.0157(7) 0.2248(3) 0.5585(3) 0.074(4) Uani 1 1 d G U . . .
H119 H 0.0362 0.2355 0.5621 0.089 Uiso 1 1 calc R U . . .
C120 C -0.0879(9) 0.2361(3) 0.5427(3) 0.078(4) Uani 1 1 d G U . . .
H120 H -0.0917 0.2555 0.5340 0.093 Uiso 1 1 calc R U . . .
C121 C -0.1534(7) 0.2126(4) 0.5424(3) 0.082(4) Uani 1 1 d G U . . .
H121 H -0.2076 0.2139 0.5335 0.099 Uiso 1 1 calc R U . . .
C122 C -0.1216(9) 0.1868(3) 0.5580(3) 0.083(4) Uani 1 1 d G U . . .
H122 H -0.1513 0.1683 0.5612 0.100 Uiso 1 1 calc R U . . .
C123 C 0.1112(10) 0.0700(4) 0.4959(3) 0.047(3) Uani 1 1 d . U . . .
C124 C 0.0601(8) 0.0565(3) 0.4717(2) 0.066(3) Uani 1 1 d G U . . .
C125 C 0.0349(8) 0.0248(3) 0.4690(2) 0.073(3) Uani 1 1 d G U . . .
H125 H 0.0472 0.0089 0.4817 0.087 Uiso 1 1 calc R U . . .
C126 C -0.0124(8) 0.0216(3) 0.4434(3) 0.079(4) Uani 1 1 d G U . . .
H126 H -0.0365 0.0032 0.4364 0.095 Uiso 1 1 calc R U . . .
C127 C -0.0165(8) 0.0513(3) 0.4303(2) 0.077(4) Uani 1 1 d G U . . .
H127 H -0.0437 0.0558 0.4133 0.093 Uiso 1 1 calc R U . . .
C128 C 0.0283(8) 0.0728(3) 0.4478(3) 0.071(3) Uani 1 1 d G U . . .
H128 H 0.0356 0.0940 0.4443 0.085 Uiso 1 1 calc R U . . .
C129 C -0.1262(8) 0.0815(3) 0.5000(2) 0.066(3) Uani 1 1 d G U . . .
H129 H -0.0979 0.0971 0.5100 0.079 Uiso 1 1 calc R U . . .
C130 C -0.1315(7) 0.0496(3) 0.5079(2) 0.061(3) Uani 1 1 d G U . . .
H130 H -0.1073 0.0407 0.5239 0.074 Uiso 1 1 calc R U . . .
C131 C -0.1804(8) 0.0337(2) 0.4869(3) 0.066(3) Uani 1 1 d G U . . .
H131 H -0.1937 0.0126 0.4868 0.079 Uiso 1 1 calc R U . . .
C132 C -0.2053(7) 0.0557(3) 0.4661(2) 0.067(3) Uani 1 1 d G U . . .
H132 H -0.2378 0.0515 0.4499 0.080 Uiso 1 1 calc R U . . .
C133 C -0.1718(8) 0.0852(3) 0.4742(2) 0.069(3) Uani 1 1 d G U . . .
H133 H -0.1786 0.1038 0.4643 0.083 Uiso 1 1 calc R U . . .
C134 C 0.2228(11) 0.0528(4) 0.6018(3) 0.054(4) Uani 1 1 d . U . . .
C135 C 0.2401(8) 0.0202(2) 0.6114(2) 0.059(3) Uani 1 1 d G U . . .
C136 C 0.2890(8) 0.0113(3) 0.6355(2) 0.063(3) Uani 1 1 d G U . . .
H136 H 0.3127 0.0246 0.6488 0.076 Uiso 1 1 calc R U . . .
C137 C 0.2953(8) -0.0217(3) 0.6356(2) 0.069(3) Uani 1 1 d G U . . .
H137 H 0.3238 -0.0338 0.6490 0.083 Uiso 1 1 calc R U . . .
C138 C 0.2502(9) -0.0331(2) 0.6115(3) 0.068(3) Uani 1 1 d G U . . .
H138 H 0.2442 -0.0540 0.6065 0.082 Uiso 1 1 calc R U . . .
C139 C 0.2161(8) -0.0072(3) 0.5966(2) 0.061(3) Uani 1 1 d G U . . .
H139 H 0.1838 -0.0080 0.5800 0.073 Uiso 1 1 calc R U . . .
C140 C 0.4669(9) 0.0179(3) 0.5977(3) 0.078(4) Uani 1 1 d G U . . .
H140 H 0.4898 0.0312 0.6113 0.093 Uiso 1 1 calc R U . . .
C141 C 0.4775(8) -0.0150(3) 0.5969(2) 0.071(4) Uani 1 1 d G U . . .
H141 H 0.5086 -0.0270 0.6098 0.085 Uiso 1 1 calc R U . . .
C142 C 0.4322(9) -0.0263(2) 0.5728(3) 0.066(3) Uani 1 1 d G U . . .
H142 H 0.4285 -0.0470 0.5672 0.079 Uiso 1 1 calc R U . . .
C143 C 0.3937(8) -0.0005(3) 0.5589(2) 0.073(4) Uani 1 1 d G U . . .
H143 H 0.3603 -0.0013 0.5425 0.088 Uiso 1 1 calc R U . . .
C144 C 0.4151(9) 0.0268(2) 0.5742(3) 0.077(4) Uani 1 1 d G U . . .
H144 H 0.3981 0.0470 0.5697 0.092 Uiso 1 1 calc R U . . .
C145 C 0.1489(12) 0.1101(4) 0.6733(3) 0.056(3) Uani 1 1 d . U . . .
C146 C 0.0232(9) 0.0992(4) 0.7087(3) 0.095(4) Uani 1 1 d G U . . .
H146 H -0.0223 0.0973 0.6958 0.114 Uiso 1 1 calc R U . . .
C147 C 0.1127(10) 0.1046(4) 0.70220(19) 0.080(3) Uani 1 1 d G U . . .
C148 C 0.1602(8) 0.1060(4) 0.7279(3) 0.089(3) Uani 1 1 d G U . . .
H148 H 0.2202 0.1093 0.7297 0.107 Uiso 1 1 calc R U . . .
C149 C 0.1002(12) 0.1015(4) 0.75027(18) 0.105(4) Uani 1 1 d G U . . .
H149 H 0.1139 0.1014 0.7693 0.126 Uiso 1 1 calc R U . . .
C150 C 0.0155(10) 0.0973(4) 0.7385(3) 0.107(4) Uani 1 1 d G U . . .
H150 H -0.0360 0.0940 0.7484 0.129 Uiso 1 1 calc R U . . .
C156 C 0.3628(11) 0.1079(4) 0.5168(3) 0.050(3) Uani 1 1 d . U . . .
C157 C 0.4437(6) 0.1014(3) 0.5003(2) 0.052(3) Uani 1 1 d G U . . .
C158 C 0.4958(7) 0.1249(2) 0.4876(2) 0.058(3) Uani 1 1 d G U . . .
H158 H 0.4826 0.1460 0.4869 0.070 Uiso 1 1 calc R U . . .
C159 C 0.5715(6) 0.1105(3) 0.4762(2) 0.063(3) Uani 1 1 d G U . . .
H159 H 0.6166 0.1205 0.4667 0.075 Uiso 1 1 calc R U . . .
C160 C 0.5662(6) 0.0781(3) 0.4819(2) 0.063(3) Uani 1 1 d G U . . .
H160 H 0.6073 0.0631 0.4767 0.075 Uiso 1 1 calc R U . . .
C161 C 0.4872(7) 0.0725(2) 0.4967(2) 0.056(3) Uani 1 1 d G U . . .
H161 H 0.4675 0.0532 0.5031 0.068 Uiso 1 1 calc R U . . .
C162 C 0.6002(8) 0.1363(2) 0.5484(3) 0.068(3) Uani 1 1 d G U . . .
H162 H 0.5846 0.1572 0.5488 0.082 Uiso 1 1 calc R U . . .
C163 C 0.6749(7) 0.1235(3) 0.5349(2) 0.058(3) Uani 1 1 d G U . . .
H163 H 0.7169 0.1346 0.5250 0.070 Uiso 1 1 calc R U . . .
C164 C 0.6742(6) 0.0908(3) 0.5394(2) 0.051(3) Uani 1 1 d G U . . .
H164 H 0.7157 0.0767 0.5328 0.061 Uiso 1 1 calc R U . . .
C165 C 0.5991(7) 0.0833(2) 0.5556(2) 0.058(3) Uani 1 1 d G U . . .
H165 H 0.5827 0.0636 0.5615 0.070 Uiso 1 1 calc R U . . .
C166 C 0.5533(6) 0.1115(3) 0.5612(2) 0.062(3) Uani 1 1 d G U . . .
H166 H 0.5017 0.1133 0.5714 0.074 Uiso 1 1 calc R U . . .
C167 C 0.4108(10) 0.1563(4) 0.6171(3) 0.052(4) Uani 1 1 d . U . . .
C168 C 0.4904(5) 0.1625(3) 0.6344(2) 0.050(3) Uani 1 1 d G U . . .
C169 C 0.4906(6) 0.1657(3) 0.6641(2) 0.057(3) Uani 1 1 d G U . . .
H169 H 0.4415 0.1676 0.6755 0.068 Uiso 1 1 calc R U . . .
C170 C 0.5791(7) 0.1655(3) 0.67337(16) 0.059(3) Uani 1 1 d G U . . .
H170 H 0.5980 0.1672 0.6919 0.071 Uiso 1 1 calc R U . . .
C171 C 0.6335(5) 0.1622(3) 0.6494(2) 0.058(3) Uani 1 1 d G U . . .
H171 H 0.6944 0.1613 0.6494 0.070 Uiso 1 1 calc R U . . .
C172 C 0.5787(6) 0.1603(3) 0.62527(16) 0.052(3) Uani 1 1 d G U . . .
H172 H 0.5974 0.1581 0.6068 0.062 Uiso 1 1 calc R U . . .
C173 C 0.4862(7) 0.0866(3) 0.6416(2) 0.066(3) Uani 1 1 d G U . . .
H173 H 0.4379 0.0858 0.6297 0.079 Uiso 1 1 calc R U . . .
C174 C 0.5752(8) 0.0837(3) 0.63331(17) 0.060(3) Uani 1 1 d G U . . .
H174 H 0.5953 0.0807 0.6151 0.073 Uiso 1 1 calc R U . . .
C175 C 0.6280(6) 0.0862(3) 0.6578(2) 0.067(3) Uani 1 1 d G U . . .
H175 H 0.6889 0.0851 0.6584 0.081 Uiso 1 1 calc R U . . .
C176 C 0.5718(9) 0.0906(3) 0.68122(17) 0.071(3) Uani 1 1 d G U . . .
H176 H 0.5892 0.0929 0.6999 0.085 Uiso 1 1 calc R U . . .
C177 C 0.4841(7) 0.0908(3) 0.6712(2) 0.072(3) Uani 1 1 d G U . . .
H177 H 0.4341 0.0933 0.6821 0.086 Uiso 1 1 calc R U . . .
C178 C 0.1603(12) 0.1924(5) 0.6136(3) 0.061(3) Uani 1 1 d . U . . .
C179 C 0.1452(9) 0.2262(2) 0.6142(3) 0.070(3) Uani 1 1 d G U . . .
C180 C 0.1792(8) 0.2490(3) 0.5955(2) 0.073(4) Uani 1 1 d G U . . .
H180 H 0.2122 0.2451 0.5795 0.088 Uiso 1 1 calc R U . . .
C181 C 0.1541(9) 0.2788(3) 0.6057(3) 0.080(4) Uani 1 1 d G U . . .
H181 H 0.1677 0.2978 0.5975 0.096 Uiso 1 1 calc R U . . .
C182 C 0.1045(9) 0.2744(3) 0.6306(3) 0.084(4) Uani 1 1 d G U . . .
H182 H 0.0800 0.2900 0.6416 0.101 Uiso 1 1 calc R U . . .
C183 C 0.0990(8) 0.2419(3) 0.6359(2) 0.078(4) Uani 1 1 d G U . . .
H183 H 0.0702 0.2325 0.6509 0.094 Uiso 1 1 calc R U . . .
C184 C 0.3601(8) 0.2454(4) 0.6328(3) 0.089(4) Uani 1 1 d G U . . .
H184 H 0.3898 0.2383 0.6170 0.107 Uiso 1 1 calc R U . . .
C185 C 0.3432(10) 0.2771(3) 0.6395(3) 0.095(4) Uani 1 1 d G U . . .
H185 H 0.3598 0.2943 0.6289 0.114 Uiso 1 1 calc R U . . .
C186 C 0.2963(9) 0.2779(3) 0.6653(3) 0.095(4) Uani 1 1 d G U . . .
H186 H 0.2770 0.2957 0.6745 0.114 Uiso 1 1 calc R U . . .
C187 C 0.2843(9) 0.2467(4) 0.6745(2) 0.092(4) Uani 1 1 d G U . . .
H187 H 0.2556 0.2405 0.6908 0.110 Uiso 1 1 calc R U . . .
C188 C 0.3237(9) 0.2267(3) 0.6544(3) 0.084(4) Uani 1 1 d G U . . .
H188 H 0.3254 0.2050 0.6553 0.101 Uiso 1 1 calc R U . . .
C189 C 0.0246(10) 0.1083(4) 0.5769(3) 0.048(3) Uani 1 1 d . U . . .
C190 C -0.0614(11) 0.1152(4) 0.5921(3) 0.055(3) Uani 1 1 d . U . . .
C191 C -0.1460(11) 0.1079(4) 0.5794(4) 0.062(3) Uani 1 1 d . U . . .
H191 H -0.1578 0.1007 0.5613 0.074 Uiso 1 1 calc R U . . .
C192 C -0.2055(12) 0.1144(4) 0.6012(3) 0.060(3) Uani 1 1 d . U . . .
H192 H -0.2659 0.1120 0.5996 0.073 Uiso 1 1 calc R U . . .
C193 C -0.1626(11) 0.1249(4) 0.6253(4) 0.062(3) Uani 1 1 d . U . . .
H193 H -0.1902 0.1312 0.6418 0.075 Uiso 1 1 calc R U . . .
C194 C -0.0702(11) 0.1247(4) 0.6210(3) 0.057(3) Uani 1 1 d . U . . .
H194 H -0.0262 0.1296 0.6338 0.069 Uiso 1 1 calc R U . . .
C195 C -0.0393(13) 0.0426(5) 0.6114(4) 0.067(3) Uani 1 1 d . U . . .
H195 H 0.0138 0.0411 0.6019 0.080 Uiso 1 1 calc R U . . .
C196 C -0.1244(12) 0.0353(5) 0.5996(4) 0.068(3) Uani 1 1 d . U . . .
H196 H -0.1356 0.0284 0.5814 0.082 Uiso 1 1 calc R U . . .
C197 C -0.1857(12) 0.0404(4) 0.6202(4) 0.066(3) Uani 1 1 d . U . . .
H197 H -0.2460 0.0382 0.6186 0.079 Uiso 1 1 calc R U . . .
C198 C -0.1365(12) 0.0500(5) 0.6455(4) 0.068(3) Uani 1 1 d . U . . .
H198 H -0.1604 0.0539 0.6631 0.082 Uiso 1 1 calc R U . . .
C199 C -0.0495(12) 0.0522(4) 0.6387(4) 0.063(3) Uani 1 1 d . U . . .
H199 H -0.0050 0.0589 0.6506 0.075 Uiso 1 1 calc R U . . .
C202 C -0.0205(16) 0.1313(7) 1.1007(5) 0.119(9) Uani 1 1 d . U . . .
H20A H -0.0182 0.1188 1.1177 0.143 Uiso 1 1 calc R U . . .
H20B H -0.0001 0.1520 1.1057 0.143 Uiso 1 1 calc R U . . .
C203 C -0.1143(19) 0.1340(8) 1.0920(6) 0.203(18) Uani 1 1 d . U . . .
H20C H -0.1477 0.1427 1.1072 0.304 Uiso 1 1 calc R U . . .
H20D H -0.1366 0.1137 1.0875 0.304 Uiso 1 1 calc R U . . .
H20E H -0.1187 0.1473 1.0758 0.304 Uiso 1 1 calc R U . . .
C205 C 0.2258(15) 0.1483(5) 1.0502(4) 0.087(6) Uani 1 1 d . U . . .
H20F H 0.1772 0.1579 1.0600 0.104 Uiso 1 1 calc R U . . .
H20G H 0.2782 0.1511 1.0614 0.104 Uiso 1 1 calc R U . . .
C206 C 0.2375(13) 0.1632(5) 1.0223(4) 0.081(5) Uani 1 1 d . U . . .
H20H H 0.1864 0.1591 1.0107 0.097 Uiso 1 1 calc R U . . .
H20I H 0.2880 0.1542 1.0130 0.097 Uiso 1 1 calc R U . . .
C207 C 0.2502(14) 0.1981(5) 1.0251(4) 0.092(7) Uani 1 1 d . U . . .
H20J H 0.2574 0.2071 1.0068 0.138 Uiso 1 1 calc R U . . .
H20K H 0.3013 0.2022 1.0363 0.138 Uiso 1 1 calc R U . . .
H20L H 0.1998 0.2071 1.0340 0.138 Uiso 1 1 calc R U . . .
C208 C 0.2861(13) 0.0946(5) 1.0879(4) 0.088(5) Uani 1 1 d . U . . .
H20M H 0.3299 0.0887 1.0741 0.106 Uiso 1 1 calc R U . . .
H20N H 0.3005 0.1153 1.0945 0.106 Uiso 1 1 calc R U . . .
C209 C 0.416(2) 0.0572(7) 1.1454(7) 0.23(2) Uani 1 1 d D U . . .
H20O H 0.4726 0.0639 1.1521 0.352 Uiso 1 1 calc R U . . .
H20P H 0.4221 0.0373 1.1363 0.352 Uiso 1 1 calc R U . . .
H20Q H 0.3767 0.0554 1.1610 0.352 Uiso 1 1 calc R U . . .
C210 C 0.2919(16) 0.0732(6) 1.1115(5) 0.127(9) Uani 1 1 d D U . . .
H21A H 0.2886 0.0518 1.1051 0.152 Uiso 1 1 calc R U . . .
H21B H 0.2449 0.0770 1.1248 0.152 Uiso 1 1 calc R U . . .
C212 C 0.1684(14) 0.0626(5) 1.0658(5) 0.089(5) Uani 1 1 d . U . . .
H21C H 0.1519 0.0521 1.0830 0.106 Uiso 1 1 calc R U . . .
H21D H 0.1164 0.0639 1.0541 0.106 Uiso 1 1 calc R U . . .
C213 C 0.2329(15) 0.0435(6) 1.0513(5) 0.101(7) Uani 1 1 d . U . . .
H21E H 0.2872 0.0439 1.0619 0.121 Uiso 1 1 calc R U . . .
H21F H 0.2444 0.0525 1.0330 0.121 Uiso 1 1 calc R U . . .
C214 C 0.2047(14) 0.0097(5) 1.0474(4) 0.090(6) Uani 1 1 d . U . . .
H21G H 0.1883 0.0011 1.0656 0.108 Uiso 1 1 calc R U . . .
H21H H 0.2540 -0.0023 1.0405 0.108 Uiso 1 1 calc R U . . .
C232 C 0.2150(12) 0.0799(5) 0.3997(4) 0.080(5) Uani 1 1 d . U . . .
H23A H 0.1689 0.0753 0.4131 0.095 Uiso 1 1 calc R U . . .
H23B H 0.2017 0.0998 0.3910 0.095 Uiso 1 1 calc R U . . .
C233 C 0.2169(13) 0.0562(5) 0.3787(4) 0.092(7) Uani 1 1 d D U . . .
H23C H 0.2239 0.0358 0.3871 0.110 Uiso 1 1 calc R U . . .
H23D H 0.2648 0.0597 0.3657 0.110 Uiso 1 1 calc R U . . .
C236 C 0.3288(12) 0.0509(5) 0.4270(4) 0.073(5) Uani 1 1 d . U . . .
H23E H 0.3464 0.0373 0.4117 0.088 Uiso 1 1 calc R U . . .
H23F H 0.3799 0.0543 0.4388 0.088 Uiso 1 1 calc R U . . .
C238 C 0.2927(15) 0.0011(6) 0.4525(4) 0.098(7) Uani 1 1 d . U . . .
H23G H 0.2430 -0.0104 0.4599 0.117 Uiso 1 1 calc R U . . .
H23H H 0.3127 -0.0097 0.4358 0.117 Uiso 1 1 calc R U . . .
C239 C 0.3641(13) 0.0006(5) 0.4738(4) 0.088(7) Uani 1 1 d . U . . .
H23I H 0.3799 -0.0206 0.4778 0.132 Uiso 1 1 calc R U . . .
H23J H 0.3443 0.0106 0.4907 0.132 Uiso 1 1 calc R U . . .
H23K H 0.4141 0.0115 0.4666 0.132 Uiso 1 1 calc R U . . .
C240 C 0.3739(12) 0.0925(5) 0.3967(4) 0.077(5) Uani 1 1 d . U . . .
H24A H 0.3529 0.1096 0.3852 0.092 Uiso 1 1 calc R U . . .
H24B H 0.3880 0.0755 0.3841 0.092 Uiso 1 1 calc R U . . .
C242 C 0.5289(14) 0.1037(6) 0.3867(5) 0.098(7) Uani 1 1 d . U . . .
H24C H 0.5130 0.1193 0.3729 0.117 Uiso 1 1 calc R U . . .
H24D H 0.5298 0.0836 0.3773 0.117 Uiso 1 1 calc R U . . .
C243 C 0.6264(15) 0.1112(6) 0.3985(5) 0.124(10) Uani 1 1 d . U . . .
H24E H 0.6670 0.1114 0.3831 0.186 Uiso 1 1 calc R U . . .
H24F H 0.6435 0.0955 0.4118 0.186 Uiso 1 1 calc R U . . .
H24G H 0.6265 0.1312 0.4075 0.186 Uiso 1 1 calc R U . . .
C244 C 0.2883(12) 0.1038(5) 0.4393(4) 0.073(4) Uani 1 1 d . U . . .
H24H H 0.2403 0.0963 0.4508 0.088 Uiso 1 1 calc R U . . .
H24I H 0.3411 0.1032 0.4506 0.088 Uiso 1 1 calc R U . . .
C245 C 0.2706(13) 0.1363(5) 0.4310(4) 0.080(5) Uani 1 1 d . U . . .
H24J H 0.2168 0.1371 0.4201 0.096 Uiso 1 1 calc R U . . .
H24K H 0.3179 0.1438 0.4192 0.096 Uiso 1 1 calc R U . . .
C246 C 0.2621(16) 0.1571(5) 0.4568(4) 0.095(7) Uani 1 1 d . U . . .
H24L H 0.3160 0.1559 0.4675 0.114 Uiso 1 1 calc R U . . .
H24M H 0.2153 0.1492 0.4685 0.114 Uiso 1 1 calc R U . . .
C247 C 0.2426(15) 0.1924(5) 0.4499(4) 0.098(7) Uani 1 1 d . U . . .
H24N H 0.2383 0.2040 0.4671 0.147 Uiso 1 1 calc R U . . .
H24O H 0.1885 0.1940 0.4397 0.147 Uiso 1 1 calc R U . . .
H24P H 0.2893 0.2008 0.4387 0.147 Uiso 1 1 calc R U . . .
C304 C 0.2084(13) 0.1146(5) 1.0465(4) 0.076(5) Uani 1 1 d . U . . .
H30A H 0.2563 0.1056 1.0359 0.091 Uiso 1 1 calc R U . . .
H30B H 0.1556 0.1122 1.0353 0.091 Uiso 1 1 calc R U . . .
C311 C 0.3822(16) 0.0799(6) 1.1253(6) 0.137(10) Uani 1 1 d D U . . .
H31A H 0.4249 0.0821 1.1104 0.164 Uiso 1 1 calc R U . . .
H31B H 0.3785 0.0998 1.1348 0.164 Uiso 1 1 calc R U . . .
C315 C 0.1269(13) 0.0060(5) 1.0268(4) 0.082(6) Uani 1 1 d . U . . .
H31C H 0.1120 -0.0156 1.0251 0.123 Uiso 1 1 calc R U . . .
H31D H 0.1431 0.0141 1.0087 0.123 Uiso 1 1 calc R U . . .
H31E H 0.0774 0.0174 1.0339 0.123 Uiso 1 1 calc R U . . .
C334 C 0.1308(16) 0.0586(6) 0.3638(5) 0.122(10) Uani 1 1 d D U . . .
H33A H 0.1326 0.0769 0.3520 0.146 Uiso 1 1 calc R U . . .
H33B H 0.0862 0.0622 0.3780 0.146 Uiso 1 1 calc R U . . .
C335 C 0.101(2) 0.0317(8) 0.3459(9) 0.35(4) Uani 1 1 d D U . . .
H33C H 0.0439 0.0360 0.3385 0.523 Uiso 1 1 calc R U . . .
H33D H 0.0988 0.0131 0.3572 0.523 Uiso 1 1 calc R U . . .
H33E H 0.1416 0.0287 0.3308 0.523 Uiso 1 1 calc R U . . .
C337 C 0.2614(13) 0.0348(5) 0.4438(4) 0.087(6) Uani 1 1 d . U . . .
H33F H 0.2077 0.0332 0.4330 0.105 Uiso 1 1 calc R U . . .
H33G H 0.2490 0.0468 0.4606 0.105 Uiso 1 1 calc R U . . .
C341 C 0.4574(13) 0.1029(6) 0.4101(4) 0.090(7) Uani 1 1 d . U . . .
H34A H 0.4743 0.0886 0.4249 0.108 Uiso 1 1 calc R U . . .
H34B H 0.4503 0.1235 0.4183 0.108 Uiso 1 1 calc R U . . .
O1 O 0.2208(7) 0.1090(3) 0.9091(2) 0.051(2) Uani 1 1 d . U . . .
H1 H 0.1672 0.0964 0.9090 0.061 Uiso 1 1 calc R U . . .
O2 O 0.3698(8) 0.0982(3) 0.99142(19) 0.0564(15) Uani 1 1 d . U . . .
O3 O 0.3665(7) 0.0500(3) 0.9763(2) 0.052(2) Uani 1 1 d . U . . .
O4 O 0.4808(7) 0.0911(3) 0.9356(2) 0.052(3) Uani 1 1 d . U . . .
O5 O 0.4015(7) 0.1024(3) 0.8972(2) 0.051(2) Uani 1 1 d . U . . .
O6 O 0.3965(8) 0.0808(3) 0.8357(2) 0.066(3) Uani 1 1 d . U . . .
O7 O 0.2649(8) 0.0902(3) 0.81649(19) 0.0564(15) Uani 1 1 d . U . . .
O8 O 0.1577(7) 0.1299(3) 0.8526(2) 0.060(3) Uani 1 1 d . U . . .
O9 O 0.0763(7) 0.1468(3) 0.8895(2) 0.061(3) Uani 1 1 d . U . . .
O10 O 0.1546(8) 0.2110(3) 0.9010(2) 0.059(3) Uani 1 1 d . U . . .
O11 O 0.0823(7) 0.1987(3) 0.9389(2) 0.055(2) Uani 1 1 d . U . . .
O12 O 0.3056(7) 0.0444(3) 0.9163(2) 0.051(2) Uani 1 1 d . U . . .
O13 O 0.2487(8) 0.0555(3) 0.8735(2) 0.065(3) Uani 1 1 d . U . . .
O14 O 0.1846(7) 0.0863(3) 0.9651(2) 0.051(2) Uani 1 1 d . U . . .
O15 O 0.1399(7) 0.1351(3) 0.9597(2) 0.054(2) Uani 1 1 d . U . . .
O16 O 0.3294(7) 0.1440(3) 0.9440(2) 0.048(2) Uani 1 1 d . U . . .
O17 O 0.2868(7) 0.1934(3) 0.9497(2) 0.054(2) Uani 1 1 d . U . . .
O18 O 0.2942(7) 0.1645(3) 0.8836(2) 0.053(2) Uani 1 1 d . U . . .
O19 O 0.3664(7) 0.1516(3) 0.8454(2) 0.056(2) Uani 1 1 d . U . . .
O21 O 0.2751(7) 0.1209(3) 0.57641(19) 0.048(2) Uani 1 1 d . U . . .
H21I H 0.3290 0.1087 0.5784 0.058 Uiso 1 1 calc R U . . .
O22 O 0.3505(8) 0.2226(3) 0.5684(2) 0.059(3) Uani 1 1 d . U . . .
O23 O 0.4191(7) 0.1988(3) 0.5327(2) 0.059(3) Uani 1 1 d . U . . .
O24 O 0.2073(7) 0.1975(3) 0.5258(2) 0.055(3) Uani 1 1 d . U . . .
O25 O 0.1633(7) 0.1497(3) 0.5382(2) 0.047(2) Uani 1 1 d . U . . .
O26 O 0.1309(7) 0.0981(2) 0.49602(17) 0.043(2) Uani 1 1 d . U . . .
O27 O 0.1295(7) 0.0522(3) 0.5167(2) 0.051(2) Uani 1 1 d . U . . .
O28 O 0.1908(7) 0.0563(3) 0.5780(2) 0.054(3) Uani 1 1 d . U . . .
O29 O 0.2452(7) 0.0742(3) 0.6188(2) 0.052(2) Uani 1 1 d . U . . .
O30 O 0.0978(8) 0.1067(3) 0.6521(2) 0.064(3) Uani 1 1 d . U . . .
O31 O 0.2279(8) 0.1190(3) 0.67023(19) 0.0564(15) Uani 1 1 d . U . . .
O32 O 0.3410(8) 0.1351(3) 0.5218(2) 0.065(3) Uani 1 1 d . U . . .
O33 O 0.3189(7) 0.0845(3) 0.5249(2) 0.053(2) Uani 1 1 d . U . . .
O34 O 0.4171(7) 0.1616(3) 0.5911(2) 0.054(2) Uani 1 1 d . U . . .
O35 O 0.3412(7) 0.1498(3) 0.6302(2) 0.051(2) Uani 1 1 d . U . . .
O36 O 0.2060(7) 0.1790(3) 0.5947(2) 0.055(2) Uani 1 1 d . U . . .
O37 O 0.1329(7) 0.1748(3) 0.6334(2) 0.058(3) Uani 1 1 d . U . . .
O38 O 0.0951(7) 0.1165(3) 0.5885(2) 0.048(2) Uani 1 1 d . U . . .
O39 O 0.0193(7) 0.0973(3) 0.5522(2) 0.052(2) Uani 1 1 d . U . . .
Fe1 Fe 0.57078(18) 0.05752(8) 1.02188(6) 0.0703(9) Uani 1 1 d . U . . .
Fe2 Fe 0.61639(17) 0.06326(7) 0.87719(5) 0.0567(7) Uani 1 1 d . U . . .
Fe3 Fe 0.4177(3) 0.10294(9) 0.75916(7) 0.1158(16) Uani 1 1 d . U . . .
Fe4 Fe -0.05133(17) 0.09907(7) 0.83090(5) 0.0562(7) Uani 1 1 d . U . . .
Fe5 Fe 0.1318(2) 0.28547(8) 0.94173(7) 0.0731(9) Uani 1 1 d . U . . .
Fe5C Fe 0.1014(10) 0.0610(3) 0.7207(2) 0.111(3) Uani 0.338(4) 1 d D U P . .
Fe6 Fe 0.15377(19) -0.01867(7) 0.90182(6) 0.0650(8) Uani 1 1 d . U . . .
Fe7 Fe -0.06947(15) 0.09574(6) 0.96726(5) 0.0481(6) Uani 1 1 d . U . . .
Fe8 Fe 0.53103(18) 0.19469(7) 0.95365(6) 0.0607(7) Uani 1 1 d . U . . .
Fe9 Fe 0.2726(3) 0.22866(9) 0.83044(7) 0.0943(12) Uani 1 1 d . U . . .
Fe21 Fe 0.38936(19) 0.28316(7) 0.51248(6) 0.0640(8) Uani 1 1 d . U . . .
Fe22 Fe -0.03979(18) 0.19749(7) 0.52392(6) 0.0630(7) Uani 1 1 d . U . . .
Fe23 Fe -0.07190(17) 0.05405(8) 0.46952(6) 0.0615(8) Uani 1 1 d . U . . .
Fe24 Fe 0.34882(18) -0.00247(7) 0.59922(6) 0.0585(7) Uani 1 1 d . U . . .
Fe26 Fe 0.56490(16) 0.10316(7) 0.51839(5) 0.0521(6) Uani 1 1 d . U . . .
Fe27 Fe 0.55303(17) 0.12554(7) 0.65344(5) 0.0535(6) Uani 1 1 d . U . . .
Fe28 Fe 0.2276(2) 0.25450(8) 0.63532(7) 0.0772(9) Uani 1 1 d . U . . .
Fe29 Fe -0.12007(17) 0.08055(7) 0.61357(5) 0.0561(7) Uani 1 1 d . U . . .
Gd1 Gd 0.32298(6) 0.08930(2) 0.94349(2) 0.0471(2) Uani 1 1 d . U . . .
Gd2 Gd 0.18894(6) 0.16172(2) 0.92077(2) 0.0490(2) Uani 1 1 d . U . . .
Gd3 Gd 0.28963(6) 0.10739(3) 0.86414(2) 0.0513(2) Uani 1 1 d . U . . .
Gd4 Gd 0.30648(6) 0.17033(2) 0.55728(2) 0.0475(2) Uani 1 1 d . U . . .
Gd5 Gd 0.20587(6) 0.12708(3) 0.62102(2) 0.0489(2) Uani 1 1 d . U . . .
Cl1 Cl 0.7495(8) 0.3479(4) 0.6422(5) 0.236(12) Uani 0.91(4) 1 d . . P A 1
Cl1' Cl 0.74(2) 0.378(9) 0.667(5) 0.9(3) Uani 0.09(4) 1 d . . P A 2
Gd6 Gd 0.17607(6) 0.09586(2) 0.54453(2) 0.0450(2) Uani 1 1 d . U . . .
Cl2 Cl 0.7349(9) 0.2867(5) 0.7517(2) 0.266(10) Uani 0.839(13) 1 d . . P B 1
Cl2' Cl 0.780(5) 0.329(2) 0.7338(13) 0.266(10) Uani 0.161(13) 1 d . . P B 2
N1 N 0.1975(10) 0.0959(4) 1.0732(3) 0.075(3) Uani 1 1 d . U . . .
N3 N 0.2993(10) 0.0821(4) 0.4147(3) 0.072(3) Uani 1 1 d . U . . .
C20I C 0.0462(13) 0.1171(5) 1.0791(5) 0.089(6) Uani 1 1 d . U . . .
H20R H 0.0204 0.0988 1.0705 0.107 Uiso 1 1 calc R U . . .
H20S H 0.0570 0.1322 1.0643 0.107 Uiso 1 1 calc R U . . .
C20J C 0.1283(13) 0.1087(5) 1.0920(4) 0.085(5) Uani 1 1 d . U . . .
H20T H 0.1165 0.0934 1.1065 0.102 Uiso 1 1 calc R U . . .
H20U H 0.1517 0.1270 1.1013 0.102 Uiso 1 1 calc R U . . .
Fe5' Fe 0.0654(4) 0.14003(13) 0.72494(9) 0.0884(18) Uani 0.662(4) 1 d . U P . .
N1N N 0.6131(12) 0.2679(5) 0.6729(4) 0.107(4) Uani 1 1 d D U . . .
C5N C 0.5371(14) 0.2499(5) 0.6841(4) 0.105(6) Uani 1 1 d D U . . .
H5N1 H 0.5373 0.2293 0.6757 0.126 Uiso 1 1 calc R U . . .
H5N2 H 0.4835 0.2602 0.6784 0.126 Uiso 1 1 calc R U . . .
C2N C 0.6172(15) 0.2421(5) 0.6238(4) 0.107(6) Uani 1 1 d D U . . .
H2N1 H 0.6723 0.2325 0.6291 0.128 Uiso 1 1 calc R U . . .
H2N2 H 0.5701 0.2276 0.6275 0.128 Uiso 1 1 calc R U . . .
C10N C 0.5245(18) 0.3163(6) 0.6811(6) 0.159(11) Uani 1 1 d D U . . .
H10A H 0.5156 0.3204 0.6613 0.191 Uiso 1 1 calc R U . . .
H10B H 0.4776 0.3028 0.6876 0.191 Uiso 1 1 calc R U . . .
C3N C 0.618(2) 0.2513(6) 0.5926(5) 0.157(6) Uani 1 1 d D U . . .
H3N1 H 0.5650 0.2623 0.5877 0.188 Uiso 1 1 calc R U . . .
H3N2 H 0.6677 0.2649 0.5888 0.188 Uiso 1 1 calc R U . . .
C4N C 0.626(2) 0.2220(6) 0.5755(5) 0.157(6) Uani 1 1 d D U . . .
H4N1 H 0.6279 0.2272 0.5558 0.235 Uiso 1 1 calc R U . . .
H4N2 H 0.5761 0.2089 0.5790 0.235 Uiso 1 1 calc R U . . .
H4N3 H 0.6785 0.2111 0.5806 0.235 Uiso 1 1 calc R U . . .
C7N C 0.4583(16) 0.2264(7) 0.7242(5) 0.129(10) Uani 1 1 d D U . . .
H7N1 H 0.4050 0.2357 0.7169 0.155 Uiso 1 1 calc R U . . .
H7N2 H 0.4644 0.2058 0.7163 0.155 Uiso 1 1 calc R U . . .
C8N C 0.4537(17) 0.2245(6) 0.7544(5) 0.133(10) Uani 1 1 d . U . . .
H8N1 H 0.4051 0.2116 0.7597 0.200 Uiso 1 1 calc R U . . .
H8N2 H 0.4461 0.2449 0.7621 0.200 Uiso 1 1 calc R U . . .
H8N3 H 0.5070 0.2156 0.7616 0.200 Uiso 1 1 calc R U . . .
C6N C 0.5367(17) 0.2463(7) 0.7164(4) 0.135(11) Uani 1 1 d D U . . .
H6N1 H 0.5903 0.2364 0.7227 0.162 Uiso 1 1 calc R U . . .
H6N2 H 0.5324 0.2666 0.7253 0.162 Uiso 1 1 calc R U . . .
C13N C 0.7004(13) 0.2544(6) 0.6811(5) 0.111(6) Uani 1 1 d D U . . .
H13A H 0.6995 0.2325 0.6759 0.133 Uiso 1 1 calc R U . . .
H13B H 0.7040 0.2552 0.7015 0.133 Uiso 1 1 calc R U . . .
C1N C 0.6030(14) 0.2727(5) 0.6402(4) 0.095(5) Uani 1 1 d D U . . .
H1N1 H 0.5449 0.2807 0.6361 0.114 Uiso 1 1 calc R U . . .
H1N2 H 0.6453 0.2881 0.6339 0.114 Uiso 1 1 calc R U . . .
C14N C 0.7882(15) 0.2685(6) 0.6694(7) 0.161(11) Uani 1 1 d D U . . .
H14A H 0.8083 0.2848 0.6820 0.193 Uiso 1 1 calc R U . . .
H14B H 0.7770 0.2779 0.6512 0.193 Uiso 1 1 calc R U . . .
C9N C 0.6138(16) 0.3001(5) 0.6857(5) 0.121(6) Uani 1 1 d D U . . .
H9N1 H 0.6597 0.3124 0.6771 0.145 Uiso 1 1 calc R U . . .
H9N2 H 0.6260 0.2986 0.7057 0.145 Uiso 1 1 calc R U . . .
C500 C 0.1318(12) 0.1827(5) 0.7272(4) 0.086(5) Uani 0.662(4) 1 d G U P . .
H500 H 0.1916 0.1858 0.7295 0.103 Uiso 0.662(4) 1 calc R U P . .
C501 C 0.0690(17) 0.1806(5) 0.7491(3) 0.091(5) Uani 0.662(4) 1 d G U P . .
H501 H 0.0805 0.1821 0.7683 0.109 Uiso 0.662(4) 1 calc R U P . .
C502 C -0.0145(13) 0.1757(5) 0.7366(4) 0.097(5) Uani 0.662(4) 1 d G U P . .
H502 H -0.0672 0.1736 0.7462 0.117 Uiso 0.662(4) 1 calc R U P . .
C503 C -0.0033(14) 0.1748(5) 0.7070(4) 0.095(5) Uani 0.662(4) 1 d G U P . .
H503 H -0.0474 0.1719 0.6937 0.114 Uiso 0.662(4) 1 calc R U P . .
C504 C 0.0871(15) 0.1791(5) 0.7012(3) 0.089(5) Uani 0.662(4) 1 d G U P . .
H504 H 0.1126 0.1795 0.6834 0.107 Uiso 0.662(4) 1 calc R U P . .
C15N C 0.8628(18) 0.2433(7) 0.6662(7) 0.173(12) Uani 1 1 d D U . . .
H15A H 0.9161 0.2549 0.6625 0.208 Uiso 1 1 calc R U . . .
H15B H 0.8701 0.2341 0.6847 0.208 Uiso 1 1 calc R U . . .
C16N C 0.8622(16) 0.2153(7) 0.6448(6) 0.176(14) Uani 1 1 d D U . . .
H16A H 0.9136 0.2028 0.6476 0.264 Uiso 1 1 calc R U . . .
H16B H 0.8617 0.2232 0.6259 0.264 Uiso 1 1 calc R U . . .
H16C H 0.8110 0.2028 0.6478 0.264 Uiso 1 1 calc R U . . .
C510 C 0.049(3) 0.0209(10) 0.6990(8) 0.099(7) Uani 0.338(4) 1 d G U P . .
H510 H -0.0023 0.0235 0.6886 0.119 Uiso 0.338(4) 1 calc R U P . .
C511 C 0.136(3) 0.0227(6) 0.6884(5) 0.095(7) Uani 0.338(4) 1 d DG U P . .
H511 H 0.1511 0.0267 0.6698 0.114 Uiso 0.338(4) 1 calc R U P . .
C512 C 0.194(2) 0.0174(8) 0.7111(9) 0.099(7) Uani 0.338(4) 1 d G U P . .
H512 H 0.2551 0.0173 0.7100 0.119 Uiso 0.338(4) 1 calc R U P . .
C513 C 0.144(3) 0.0123(5) 0.7357(6) 0.102(7) Uani 0.338(4) 1 d DG U P . .
H513 H 0.1660 0.0082 0.7536 0.122 Uiso 0.338(4) 1 calc R U P . .
C514 C 0.054(3) 0.0144(9) 0.7283(8) 0.102(7) Uani 0.338(4) 1 d G U P . .
H514 H 0.0068 0.0120 0.7404 0.122 Uiso 0.338(4) 1 calc R U P . .
C12N C 0.4471(18) 0.3722(6) 0.6919(5) 0.157(6) Uani 1 1 d D U . . .
H12A H 0.4559 0.3901 0.7036 0.235 Uiso 1 1 calc R U . . .
H12B H 0.3912 0.3631 0.6960 0.235 Uiso 1 1 calc R U . . .
H12C H 0.4487 0.3783 0.6724 0.235 Uiso 1 1 calc R U . . .
C700 C 0.633(3) 0.2396(13) 0.8377(15) 0.44(2) Uani 1 1 d D U . . .
H70A H 0.6441 0.2422 0.8178 0.530 Uiso 1 1 calc R U . . .
H70B H 0.5692 0.2404 0.8390 0.530 Uiso 1 1 calc R U . . .
N2N N 0.652(3) 0.2723(10) 0.8473(12) 0.449(16) Uani 1 1 d D U . . .
C712 C 0.593(4) 0.2875(14) 0.8687(10) 0.432(19) Uani 1 1 d D U . . .
H71A H 0.6200 0.2802 0.8861 0.519 Uiso 1 1 calc R U . . .
H71B H 0.5409 0.2750 0.8667 0.519 Uiso 1 1 calc R U . . .
C705 C 0.579(3) 0.2987(10) 0.8062(12) 0.41(2) Uani 1 1 d D U . . .
H70C H 0.5326 0.2894 0.8171 0.494 Uiso 1 1 calc R U . . .
H70D H 0.5888 0.2851 0.7902 0.494 Uiso 1 1 calc R U . . .
C703 C 0.661(4) 0.1970(16) 0.7871(13) 0.58(4) Uani 1 1 d D U . . .
H70E H 0.6626 0.1822 0.7720 0.875 Uiso 1 1 calc R U . . .
H70F H 0.7164 0.2073 0.7886 0.875 Uiso 1 1 calc R U . . .
H70G H 0.6159 0.2121 0.7835 0.875 Uiso 1 1 calc R U . . .
C704 C 0.663(3) 0.2964(12) 0.8244(11) 0.433(19) Uani 1 1 d D U . . .
H70H H 0.7119 0.2909 0.8126 0.519 Uiso 1 1 calc R U . . .
H70I H 0.6746 0.3165 0.8328 0.519 Uiso 1 1 calc R U . . .
C701 C 0.645(4) 0.2036(14) 0.8397(13) 0.49(3) Uani 1 1 d D U . . .
H70J H 0.7018 0.2005 0.8483 0.589 Uiso 1 1 calc R U . . .
H70K H 0.6022 0.1965 0.8533 0.589 Uiso 1 1 calc R U . . .
C11N C 0.5228(18) 0.3473(6) 0.6978(5) 0.157(6) Uani 1 1 d D U . . .
H11A H 0.5205 0.3421 0.7176 0.188 Uiso 1 1 calc R U . . .
H11B H 0.5784 0.3576 0.6946 0.188 Uiso 1 1 calc R U . . .
C708 C 0.741(3) 0.2698(13) 0.8610(12) 0.49(2) Uani 1 1 d D U . . .
H70L H 0.7300 0.2557 0.8765 0.587 Uiso 1 1 calc R U . . .
H70M H 0.7477 0.2902 0.8697 0.587 Uiso 1 1 calc R U . . .
C702 C 0.640(5) 0.1797(14) 0.8153(13) 0.57(4) Uani 1 1 d D U . . .
H70N H 0.5826 0.1704 0.8144 0.688 Uiso 1 1 calc R U . . .
H70O H 0.6829 0.1632 0.8183 0.688 Uiso 1 1 calc R U . . .
C710 C 0.892(3) 0.2323(12) 0.8632(9) 0.45(3) Uani 1 1 d D U . . .
H71C H 0.8849 0.2166 0.8487 0.544 Uiso 1 1 calc R U . . .
H71D H 0.9528 0.2385 0.8628 0.544 Uiso 1 1 calc R U . . .
C711 C 0.879(2) 0.2154(8) 0.8910(9) 0.36(3) Uani 1 1 d D U . . .
H71E H 0.9211 0.1988 0.8925 0.540 Uiso 1 1 calc R U . . .
H71F H 0.8210 0.2070 0.8918 0.540 Uiso 1 1 calc R U . . .
H71G H 0.8875 0.2298 0.9062 0.540 Uiso 1 1 calc R U . . .
C714 C 0.512(4) 0.3253(12) 0.9073(12) 0.412(16) Uani 1 1 d D U . . .
H71H H 0.4722 0.3083 0.9119 0.494 Uiso 1 1 calc R U . . .
H71I H 0.5570 0.3259 0.9215 0.494 Uiso 1 1 calc R U . . .
C715 C 0.462(4) 0.3551(13) 0.9080(11) 0.48(4) Uani 1 1 d D U . . .
H71J H 0.4176 0.3540 0.9223 0.716 Uiso 1 1 calc R U . . .
H71K H 0.4341 0.3585 0.8901 0.716 Uiso 1 1 calc R U . . .
H71L H 0.5009 0.3720 0.9120 0.716 Uiso 1 1 calc R U . . .
C713 C 0.554(5) 0.3188(14) 0.8787(12) 0.52(4) Uani 1 1 d D U . . .
H71M H 0.6000 0.3341 0.8767 0.620 Uiso 1 1 calc R U . . .
H71N H 0.5097 0.3241 0.8647 0.620 Uiso 1 1 calc R U . . .
C706 C 0.543(2) 0.3293(12) 0.7942(12) 0.412(16) Uani 1 1 d D U . . .
H70P H 0.5735 0.3331 0.7767 0.494 Uiso 1 1 calc R U . . .
H70Q H 0.5611 0.3457 0.8071 0.494 Uiso 1 1 calc R U . . .
C709 C 0.838(3) 0.2616(13) 0.8529(12) 0.57(3) Uani 1 1 d D U . . .
H70R H 0.8722 0.2796 0.8581 0.686 Uiso 1 1 calc R U . . .
H70S H 0.8384 0.2607 0.8326 0.686 Uiso 1 1 calc R U . . .
C707 C 0.445(2) 0.3346(12) 0.7882(11) 0.412(16) Uani 1 1 d D U . . .
H70T H 0.4290 0.3555 0.7934 0.618 Uiso 1 1 calc R U . . .
H70U H 0.4107 0.3201 0.7989 0.618 Uiso 1 1 calc R U . . .
H70V H 0.4334 0.3316 0.7685 0.618 Uiso 1 1 calc R U . . .


_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
C1 O3 1.22(2) . ?
C1 O2 1.25(2) . ?
C1 C2 1.534(17) . ?
C2 C3 1.4200 . ?
C2 C6 1.4200 . ?
C2 Fe1 2.029(11) . ?
C3 C4 1.4200 . ?
C3 Fe1 2.038(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.4200 . ?
C4 Fe1 2.049(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.4200 . ?
C5 Fe1 2.047(12) . ?
C5 H5 0.9300 . ?
C6 Fe1 2.034(13) . ?
C6 H6 0.9300 . ?
C7 C11 1.4200 . ?
C7 C8 1.4200 . ?
C7 Fe1 2.055(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.4200 . ?
C8 Fe1 2.032(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.4200 . ?
C9 Fe1 2.003(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.4200 . ?
C10 Fe1 2.010(12) . ?
C10 H10 0.9300 . ?
C11 Fe1 2.041(11) . ?
C11 H11 0.9300 . ?
C12 O5 1.275(17) . ?
C12 O4 1.296(16) . ?
C12 C13 1.492(17) . ?
C13 C14 1.4200 . ?
C13 C17 1.4200 . ?
C13 Fe2 2.014(12) . ?
C14 C15 1.4200 . ?
C14 Fe2 2.023(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.4200 . ?
C15 Fe2 2.042(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.4200 . ?
C16 Fe2 2.045(12) . ?
C16 H16 0.9300 . ?
C17 Fe2 2.028(12) . ?
C17 H17 0.9300 . ?
C18 C22 1.4200 . ?
C18 C19 1.4200 . ?
C18 Fe2 2.019(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.4200 . ?
C19 Fe2 2.038(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.4200 . ?
C20 Fe2 2.049(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.4200 . ?
C21 Fe2 2.036(12) . ?
C21 H21 0.9300 . ?
C22 Fe2 2.018(12) . ?
C22 H22 0.9300 . ?
C23 O7 1.29(2) . ?
C23 O6 1.294(18) . ?
C23 C24 1.450(19) . ?
C24 C25 1.4200 . ?
C24 C28 1.4200 . ?
C24 Fe3 2.060(13) . ?
C25 C26 1.4200 . ?
C25 Fe3 2.025(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.4200 . ?
C26 Fe3 2.017(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.4200 . ?
C27 Fe3 2.047(15) . ?
C27 H27 0.9300 . ?
C28 Fe3 2.073(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.4200 . ?
C29 C33 1.4200 . ?
C29 Fe3 2.059(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.4200 . ?
C30 Fe3 2.062(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.4200 . ?
C31 Fe3 2.074(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.4200 . ?
C32 Fe3 2.078(15) . ?
C32 H32 0.9300 . ?
C33 Fe3 2.070(13) . ?
C33 H33 0.9300 . ?
C34 O9 1.26(2) . ?
C34 O8 1.27(2) . ?
C34 C35 1.503(16) . ?
C35 C36 1.4200 . ?
C35 C39 1.4200 . ?
C35 Fe4 2.044(12) . ?
C36 C37 1.4200 . ?
C36 Fe4 2.046(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.4200 . ?
C37 Fe4 2.061(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.4200 . ?
C38 Fe4 2.068(12) . ?
C38 H38 0.9300 . ?
C39 Fe4 2.058(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.4200 . ?
C40 C44 1.4200 . ?
C40 Fe4 2.051(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.4200 . ?
C41 Fe4 2.033(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.4200 . ?
C42 Fe4 1.997(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.4200 . ?
C43 Fe4 1.993(12) . ?
C43 H43 0.9300 . ?
C44 Fe4 2.026(12) . ?
C44 H44 0.9300 . ?
C45 O11 1.229(19) . ?
C45 O10 1.30(2) . ?
C45 C46 1.486(19) . ?
C46 C50 1.4200 . ?
C46 C47 1.4200 . ?
C46 Fe5 2.013(11) . ?
C47 C48 1.4200 . ?
C47 Fe5 2.014(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.4200 . ?
C48 Fe5 2.035(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.4200 . ?
C49 Fe5 2.046(11) . ?
C49 H49 0.9300 . ?
C50 Fe5 2.032(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.4200 . ?
C51 C55 1.4200 . ?
C51 Fe5 2.029(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.4200 . ?
C52 Fe5 2.020(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.4200 . ?
C53 Fe5 2.043(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.4200 . ?
C54 Fe5 2.065(12) . ?
C54 H54 0.9300 . ?
C55 Fe5 2.057(12) . ?
C55 H55 0.9300 . ?
C56 O13 1.263(19) . ?
C56 O12 1.280(17) . ?
C56 C57 1.478(19) . ?
C57 C58 1.4200 . ?
C57 C61 1.4200 . ?
C57 Fe6 2.009(12) . ?
C58 C59 1.4200 . ?
C58 Fe6 2.036(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.4200 . ?
C59 Fe6 2.056(13) . ?
C59 H59 0.9300 . ?
C60 C61 1.4200 . ?
C60 Fe6 2.042(13) . ?
C60 H60 0.9300 . ?
C61 Fe6 2.013(12) . ?
C61 H61 0.9300 . ?
C62 C66 1.4200 . ?
C62 C63 1.4200 . ?
C62 Fe6 2.062(13) . ?
C62 H62 0.9300 . ?
C63 C64 1.4200 . ?
C63 Fe6 2.045(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.4200 . ?
C64 Fe6 2.041(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.4200 . ?
C65 Fe6 2.056(13) . ?
C65 H65 0.9300 . ?
C66 Fe6 2.069(13) . ?
C66 H66 0.9300 . ?
C67 O15 1.24(2) . ?
C67 O14 1.26(2) . ?
C67 C68 1.507(18) . ?
C68 C69 1.4200 . ?
C68 C72 1.4200 . ?
C68 Fe7 2.017(9) . ?
C69 C70 1.4200 . ?
C69 Fe7 2.012(9) . ?
C69 H69 0.9300 . ?
C70 C71 1.4200 . ?
C70 Fe7 2.047(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.4200 . ?
C71 Fe7 2.073(10) . ?
C71 H71 0.9300 . ?
C72 Fe7 2.055(9) . ?
C72 H72 0.9300 . ?
C73 C74 1.4200 . ?
C73 C77 1.4200 . ?
C73 Fe7 2.054(10) . ?
C73 H73 0.9300 . ?
C74 C75 1.4200 . ?
C74 Fe7 2.055(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.4200 . ?
C75 Fe7 2.057(10) . ?
C75 H75 0.9300 . ?
C76 C77 1.4200 . ?
C76 Fe7 2.057(10) . ?
C76 H76 0.9300 . ?
C77 Fe7 2.055(10) . ?
C77 H77 0.9300 . ?
C78 O17 1.28(2) . ?
C78 O16 1.32(2) . ?
C78 C79 1.457(17) . ?
C79 C80 1.4200 . ?
C79 C83 1.4200 . ?
C79 Fe8 2.048(12) . ?
C80 C81 1.4200 . ?
C80 Fe8 2.083(12) . ?
C80 H80 0.9300 . ?
C81 C82 1.4200 . ?
C81 Fe8 2.079(11) . ?
C81 H81 0.9300 . ?
C82 C83 1.4200 . ?
C82 Fe8 2.042(11) . ?
C82 H82 0.9300 . ?
C83 Fe8 2.023(12) . ?
C83 H83 0.9300 . ?
C84 C88 1.4200 . ?
C84 C85 1.4200 . ?
C84 Fe8 2.055(12) . ?
C84 H84 0.9300 . ?
C85 C86 1.4200 . ?
C85 Fe8 2.037(13) . ?
C85 H85 0.9300 . ?
C86 C87 1.4200 . ?
C86 Fe8 2.029(13) . ?
C86 H86 0.9300 . ?
C87 C88 1.4200 . ?
C87 Fe8 2.043(13) . ?
C87 H87 0.9300 . ?
C88 Fe8 2.059(13) . ?
C88 H88 0.9300 . ?
C89 O18 1.223(19) . ?
C89 O19 1.31(2) . ?
C89 C90 1.46(2) . ?
C90 C94 1.4200 . ?
C90 C91 1.4200 . ?
C90 Fe9 2.051(14) . ?
C91 C92 1.4200 . ?
C91 Fe9 2.056(13) . ?
C91 H91 0.9300 . ?
C92 C93 1.4200 . ?
C92 Fe9 2.039(14) . ?
C92 H92 0.9300 . ?
C93 C94 1.4200 . ?
C93 Fe9 2.023(14) . ?
C93 H93 0.9300 . ?
C94 Fe9 2.030(14) . ?
C94 H94 0.9300 . ?
C95 C96 1.4200 . ?
C95 C99 1.4200 . ?
C95 Fe9 2.046(15) . ?
C95 H95 0.9300 . ?
C96 C97 1.4200 . ?
C96 Fe9 2.010(15) . ?
C96 H96 0.9300 . ?
C97 C98 1.4200 . ?
C97 Fe9 1.987(14) . ?
C97 H97 0.9300 . ?
C98 C99 1.4200 . ?
C98 Fe9 2.010(14) . ?
C98 H98 0.9300 . ?
C99 Fe9 2.046(15) . ?
C99 H99 0.9300 . ?
C101 O22 1.25(2) . ?
C101 O23 1.33(2) . ?
C101 C102 1.43(2) . ?
C102 C103 1.4200 . ?
C102 C106 1.4200 . ?
C102 Fe21 2.055(11) . ?
C103 C104 1.4200 . ?
C103 Fe21 2.051(11) . ?
C103 H103 0.9300 . ?
C104 C105 1.4200 . ?
C104 Fe21 2.025(11) . ?
C104 H104 0.9300 . ?
C105 C106 1.4200 . ?
C105 Fe21 2.012(11) . ?
C105 H105 0.9300 . ?
C106 Fe21 2.031(11) . ?
C106 H106 0.9300 . ?
C107 C111 1.4200 . ?
C107 C108 1.4200 . ?
C107 Fe21 2.044(11) . ?
C107 H107 0.9300 . ?
C108 C109 1.4200 . ?
C108 Fe21 2.077(10) . ?
C108 H108 0.9300 . ?
C109 C110 1.4200 . ?
C109 Fe21 2.071(11) . ?
C109 H109 0.9300 . ?
C110 C111 1.4200 . ?
C110 Fe21 2.035(11) . ?
C110 H110 0.9300 . ?
C111 Fe21 2.017(11) . ?
C111 H111 0.9300 . ?
C112 O25 1.262(19) . ?
C112 O24 1.287(19) . ?
C112 C113 1.512(17) . ?
C112 Gd4 2.817(16) . ?
C113 C117 1.4200 . ?
C113 C114 1.4200 . ?
C113 Fe22 2.021(12) . ?
C114 C115 1.4200 . ?
C114 Fe22 2.029(13) . ?
C114 H114 0.9300 . ?
C115 C116 1.4200 . ?
C115 Fe22 2.066(12) . ?
C115 H115 0.9300 . ?
C116 C117 1.4200 . ?
C116 Fe22 2.082(12) . ?
C116 H116 0.9300 . ?
C117 Fe22 2.054(12) . ?
C117 H117 0.9300 . ?
C118 C119 1.4200 . ?
C118 C122 1.4200 . ?
C118 Fe22 2.102(12) . ?
C118 H118 0.9300 . ?
C119 C120 1.4200 . ?
C119 Fe22 2.053(13) . ?
C119 H119 0.9300 . ?
C120 C121 1.4200 . ?
C120 Fe22 2.022(13) . ?
C120 H120 0.9300 . ?
C121 C122 1.4200 . ?
C121 Fe22 2.051(13) . ?
C121 H121 0.9300 . ?
C122 Fe22 2.100(13) . ?
C122 H122 0.9300 . ?
C123 O26 1.244(19) . ?
C123 O27 1.282(18) . ?
C123 C124 1.505(16) . ?
C124 C128 1.4200 . ?
C124 C125 1.4200 . ?
C124 Fe23 2.020(11) . ?
C125 C126 1.4200 . ?
C125 Fe23 2.059(12) . ?
C125 H125 0.9300 . ?
C126 C127 1.4200 . ?
C126 Fe23 2.078(12) . ?
C126 H126 0.9300 . ?
C127 C128 1.4200 . ?
C127 Fe23 2.052(11) . ?
C127 H127 0.9300 . ?
C128 Fe23 2.016(12) . ?
C128 H128 0.9300 . ?
C129 C130 1.4200 . ?
C129 C133 1.4200 . ?
C129 Fe23 2.045(11) . ?
C129 H129 0.9300 . ?
C130 C131 1.4200 . ?
C130 Fe23 2.049(11) . ?
C130 H130 0.9300 . ?
C131 C132 1.4200 . ?
C131 Fe23 2.048(12) . ?
C131 H131 0.9300 . ?
C132 C133 1.4200 . ?
C132 Fe23 2.044(11) . ?
C132 H132 0.9300 . ?
C133 Fe23 2.042(12) . ?
C133 H133 0.9300 . ?
C134 O28 1.240(17) . ?
C134 O29 1.271(19) . ?
C134 C135 1.495(18) . ?
C135 C139 1.4200 . ?
C135 C136 1.4200 . ?
C135 Fe24 2.011(12) . ?
C136 C137 1.4200 . ?
C136 Fe24 2.039(12) . ?
C136 H136 0.9300 . ?
C137 C138 1.4200 . ?
C137 Fe24 2.085(12) . ?
C137 H137 0.9300 . ?
C138 C139 1.4200 . ?
C138 Fe24 2.085(12) . ?
C138 H138 0.9300 . ?
C139 Fe24 2.040(12) . ?
C139 H139 0.9300 . ?
C140 C144 1.4200 . ?
C140 C141 1.4200 . ?
C140 Fe24 2.004(13) . ?
C140 H140 0.9300 . ?
C141 C142 1.4200 . ?
C141 Fe24 2.040(12) . ?
C141 H141 0.9300 . ?
C142 C143 1.4200 . ?
C142 Fe24 2.062(12) . ?
C142 H142 0.9300 . ?
C143 C144 1.4200 . ?
C143 Fe24 2.040(12) . ?
C143 H143 0.9300 . ?
C144 Fe24 2.004(13) . ?
C144 H144 0.9300 . ?
C145 O31 1.27(2) . ?
C145 O30 1.282(18) . ?
C145 C147 1.503(18) . ?
C146 C150 1.4200 . ?
C146 C147 1.4200 . ?
C146 Fe5' 2.019(15) . ?
C146 Fe5C 2.105(18) . ?
C146 H146 0.9300 . ?
C147 C148 1.4200 . ?
C147 Fe5' 2.003(14) . ?
C147 Fe5C 2.073(17) . ?
C148 C149 1.4200 . ?
C148 Fe5' 2.061(15) . ?
C148 Fe5C 2.158(18) . ?
C148 H148 0.9300 . ?
C149 C150 1.4200 . ?
C149 Fe5' 2.112(14) . ?
C149 Fe5C 2.238(17) . ?
C149 H149 0.9300 . ?
C150 Fe5' 2.087(15) . ?
C150 Fe5C 2.207(18) . ?
C150 H150 0.9300 . ?
C156 O32 1.24(2) . ?
C156 O33 1.269(19) . ?
C156 C157 1.491(18) . ?
C157 C161 1.4200 . ?
C157 C158 1.4200 . ?
C157 Fe26 2.042(10) . ?
C158 C159 1.4200 . ?
C158 Fe26 2.031(10) . ?
C158 H158 0.9300 . ?
C159 C160 1.4200 . ?
C159 Fe26 2.032(10) . ?
C159 H159 0.9300 . ?
C160 C161 1.4200 . ?
C160 Fe26 2.043(10) . ?
C160 H160 0.9300 . ?
C161 Fe26 2.049(10) . ?
C161 H161 0.9300 . ?
C162 C166 1.4200 . ?
C162 C163 1.4200 . ?
C162 Fe26 2.084(10) . ?
C162 H162 0.9300 . ?
C163 C164 1.4200 . ?
C163 Fe26 2.048(10) . ?
C163 H163 0.9300 . ?
C164 C165 1.4200 . ?
C164 Fe26 2.015(10) . ?
C164 H164 0.9300 . ?
C165 C166 1.4200 . ?
C165 Fe26 2.031(10) . ?
C165 H165 0.9300 . ?
C166 Fe26 2.073(10) . ?
C166 H166 0.9300 . ?
C167 O34 1.261(18) . ?
C167 O35 1.266(19) . ?
C167 C168 1.488(16) . ?
C168 C172 1.4200 . ?
C168 C169 1.4200 . ?
C168 Fe27 2.062(11) . ?
C169 C170 1.4200 . ?
C169 Fe27 2.034(11) . ?
C169 H169 0.9300 . ?
C170 C171 1.4200 . ?
C170 Fe27 1.999(11) . ?
C170 H170 0.9300 . ?
C171 C172 1.4200 . ?
C171 Fe27 2.005(11) . ?
C171 H171 0.9300 . ?
C172 Fe27 2.045(11) . ?
C172 H172 0.9300 . ?
C173 C174 1.4200 . ?
C173 C177 1.4200 . ?
C173 Fe27 2.039(12) . ?
C173 H173 0.9300 . ?
C174 C175 1.4200 . ?
C174 Fe27 2.064(11) . ?
C174 H174 0.9300 . ?
C175 C176 1.4200 . ?
C175 Fe27 2.052(12) . ?
C175 H175 0.9300 . ?
C176 C177 1.4200 . ?
C176 Fe27 2.020(12) . ?
C176 H176 0.9300 . ?
C177 Fe27 2.011(12) . ?
C177 H177 0.9300 . ?
C178 O36 1.27(2) . ?
C178 O37 1.28(2) . ?
C178 C179 1.47(2) . ?
C178 Gd5 2.91(2) . ?
C179 C183 1.4200 . ?
C179 C180 1.4200 . ?
C179 Fe28 2.016(12) . ?
C180 C181 1.4200 . ?
C180 Fe28 2.042(11) . ?
C180 H180 0.9300 . ?
C181 C182 1.4200 . ?
C181 Fe28 2.078(12) . ?
C181 H181 0.9300 . ?
C182 C183 1.4200 . ?
C182 Fe28 2.075(12) . ?
C182 H182 0.9300 . ?
C183 Fe28 2.037(12) . ?
C183 H183 0.9300 . ?
C184 C188 1.4200 . ?
C184 C185 1.4200 . ?
C184 Fe28 2.064(12) . ?
C184 H184 0.9300 . ?
C185 C186 1.4200 . ?
C185 Fe28 2.024(13) . ?
C185 H185 0.9300 . ?
C186 C187 1.4200 . ?
C186 Fe28 2.032(12) . ?
C186 H186 0.9300 . ?
C187 C188 1.4200 . ?
C187 Fe28 2.078(13) . ?
C187 H187 0.9300 . ?
C188 Fe28 2.097(12) . ?
C188 H188 0.9300 . ?
C189 O38 1.259(18) . ?
C189 O39 1.270(18) . ?
C189 C190 1.53(2) . ?
C190 C194 1.44(2) . ?
C190 C191 1.46(2) . ?
C190 Fe29 2.017(18) . ?
C191 C192 1.41(2) . ?
C191 Fe29 2.044(17) . ?
C191 H191 0.9300 . ?
C192 C193 1.40(2) . ?
C192 Fe29 2.040(18) . ?
C192 H192 0.9300 . ?
C193 C194 1.42(2) . ?
C193 Fe29 2.090(19) . ?
C193 H193 0.9300 . ?
C194 Fe29 2.074(18) . ?
C194 H194 0.9300 . ?
C195 C199 1.37(2) . ?
C195 C196 1.45(2) . ?
C195 Fe29 2.045(19) . ?
C195 H195 0.9300 . ?
C196 C197 1.37(2) . ?
C196 Fe29 2.054(19) . ?
C196 H196 0.9300 . ?
C197 C198 1.48(2) . ?
C197 Fe29 2.020(19) . ?
C197 H197 0.9300 . ?
C198 C199 1.37(2) . ?
C198 Fe29 2.023(19) . ?
C198 H198 0.9300 . ?
C199 Fe29 2.017(18) . ?
C199 H199 0.9300 . ?
C202 C203 1.49(3) . ?
C202 C20I 1.57(3) . ?
C202 H20A 0.9700 . ?
C202 H20B 0.9700 . ?
C203 H20C 0.9600 . ?
C203 H20D 0.9600 . ?
C203 H20E 0.9600 . ?
C205 C206 1.48(2) . ?
C205 C304 1.48(3) . ?
C205 H20F 0.9700 . ?
C205 H20G 0.9700 . ?
C206 C207 1.52(3) . ?
C206 H20H 0.9700 . ?
C206 H20I 0.9700 . ?
C207 H20J 0.9600 . ?
C207 H20K 0.9600 . ?
C207 H20L 0.9600 . ?
C208 C210 1.45(3) . ?
C208 N1 1.52(2) . ?
C208 H20M 0.9700 . ?
C208 H20N 0.9700 . ?
C209 C311 1.460(17) . ?
C209 H20O 0.9600 . ?
C209 H20P 0.9600 . ?
C209 H20Q 0.9600 . ?
C210 C311 1.552(17) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C212 C213 1.46(3) . ?
C212 N1 1.54(2) . ?
C212 H21C 0.9700 . ?
C212 H21D 0.9700 . ?
C213 C214 1.53(3) . ?
C213 H21E 0.9700 . ?
C213 H21F 0.9700 . ?
C214 C315 1.55(2) . ?
C214 H21G 0.9700 . ?
C214 H21H 0.9700 . ?
C232 C233 1.43(2) . ?
C232 N3 1.47(2) . ?
C232 H23A 0.9700 . ?
C232 H23B 0.9700 . ?
C233 C334 1.49(2) . ?
C233 H23C 0.9700 . ?
C233 H23D 0.9700 . ?
C236 C337 1.48(2) . ?
C236 N3 1.53(2) . ?
C236 H23E 0.9700 . ?
C236 H23F 0.9700 . ?
C238 C239 1.49(2) . ?
C238 C337 1.58(3) . ?
C238 H23G 0.9700 . ?
C238 H23H 0.9700 . ?
C239 H23I 0.9600 . ?
C239 H23J 0.9600 . ?
C239 H23K 0.9600 . ?
C240 N3 1.49(2) . ?
C240 C341 1.49(2) . ?
C240 H24A 0.9700 . ?
C240 H24B 0.9700 . ?
C242 C341 1.56(2) . ?
C242 C243 1.62(3) . ?
C242 H24C 0.9700 . ?
C242 H24D 0.9700 . ?
C243 H24E 0.9600 . ?
C243 H24F 0.9600 . ?
C243 H24G 0.9600 . ?
C244 C245 1.47(3) . ?
C244 N3 1.50(2) . ?
C244 H24H 0.9700 . ?
C244 H24I 0.9700 . ?
C245 C246 1.52(3) . ?
C245 H24J 0.9700 . ?
C245 H24K 0.9700 . ?
C246 C247 1.58(3) . ?
C246 H24L 0.9700 . ?
C246 H24M 0.9700 . ?
C247 H24N 0.9600 . ?
C247 H24O 0.9600 . ?
C247 H24P 0.9600 . ?
C304 N1 1.51(2) . ?
C304 H30A 0.9700 . ?
C304 H30B 0.9700 . ?
C311 H31A 0.9700 . ?
C311 H31B 0.9700 . ?
C315 H31C 0.9600 . ?
C315 H31D 0.9600 . ?
C315 H31E 0.9600 . ?
C334 C335 1.504(17) . ?
C334 H33A 0.9700 . ?
C334 H33B 0.9700 . ?
C335 H33C 0.9600 . ?
C335 H33D 0.9600 . ?
C335 H33E 0.9600 . ?
C337 H33F 0.9700 . ?
C337 H33G 0.9700 . ?
C341 H34A 0.9700 . ?
C341 H34B 0.9700 . ?
O1 Gd3 2.386(10) . ?
O1 Gd2 2.383(11) . ?
O1 Gd1 2.409(10) . ?
O1 H1 0.9800 . ?
O2 Gd1 2.417(9) . ?
O3 Gd1 2.393(10) . ?
O4 Gd1 2.440(10) . ?
O5 Gd3 2.331(10) . ?
O5 Gd1 2.570(11) . ?
O6 Gd3 2.408(12) . ?
O7 Gd3 2.411(9) . ?
O8 Gd3 2.299(11) . ?
O9 Gd2 2.359(10) . ?
O10 Gd2 2.371(11) . ?
O11 Gd2 2.435(12) . ?
O12 Gd1 2.337(11) . ?
O13 Gd3 2.356(12) . ?
O14 Gd1 2.356(10) . ?
O15 Gd2 2.302(11) . ?
O16 Gd1 2.352(11) . ?
O16 Gd2 2.528(10) . ?
O17 Gd2 2.443(10) . ?
O18 Gd2 2.394(10) . ?
O18 Gd3 2.620(12) . ?
O19 Gd3 2.405(11) . ?
O21 Gd4 2.357(11) . ?
O21 Gd5 2.387(10) . ?
O21 Gd6 2.395(9) . ?
O21 H21I 0.9800 . ?
O22 Gd4 2.402(11) . ?
O23 Gd4 2.415(11) . ?
O24 Gd4 2.425(10) . ?
O25 Gd6 2.337(11) . ?
O25 Gd4 2.527(10) . ?
O26 Gd6 2.408(8) . ?
O27 Gd6 2.401(10) . ?
O28 Gd6 2.338(10) . ?
O29 Gd5 2.351(12) . ?
O30 Gd5 2.383(12) . ?
O31 Gd5 2.388(9) . ?
O32 Gd4 2.325(12) . ?
O33 Gd6 2.423(11) . ?
O34 Gd4 2.359(10) . ?
O35 Gd5 2.326(10) . ?
O36 Gd4 2.382(11) . ?
O36 Gd5 2.555(12) . ?
O37 Gd5 2.404(12) . ?
O38 Gd5 2.335(10) . ?
O38 Gd6 2.587(11) . ?
O39 Gd6 2.422(10) . ?
Fe5C C514 2.16(4) . ?
Fe5C C510 2.16(4) . ?
Fe5C C513 2.306(10) . ?
Fe5C C511 2.309(10) . ?
Fe5C C512 2.39(2) . ?
Gd1 Gd2 3.8751(14) . ?
Gd1 Gd3 3.8845(13) . ?
Gd2 Gd3 3.8826(15) . ?
Gd4 Gd6 3.8149(14) . ?
Gd4 Gd5 3.8746(14) . ?
Gd5 Gd6 3.9016(13) . ?
N1 C20J 1.49(2) . ?
C20I C20J 1.44(3) . ?
C20I H20R 0.9700 . ?
C20I H20S 0.9700 . ?
C20J H20T 0.9700 . ?
C20J H20U 0.9700 . ?
Fe5' C503 2.01(2) . ?
Fe5' C504 2.050(19) . ?
Fe5' C502 2.04(2) . ?
Fe5' C500 2.10(2) . ?
Fe5' C501 2.09(2) . ?
N1N C5N 1.493(16) . ?
N1N C13N 1.505(16) . ?
N1N C9N 1.512(17) . ?
N1N C1N 1.576(16) . ?
C5N C6N 1.544(17) . ?
C5N H5N1 0.9700 . ?
C5N H5N2 0.9700 . ?
C2N C3N 1.533(17) . ?
C2N C1N 1.545(17) . ?
C2N H2N1 0.9700 . ?
C2N H2N2 0.9700 . ?
C10N C11N 1.549(13) . ?
C10N C9N 1.545(17) . ?
C10N H10A 0.9700 . ?
C10N H10B 0.9700 . ?
C3N C4N 1.504(17) . ?
C3N H3N1 0.9700 . ?
C3N H3N2 0.9700 . ?
C4N H4N1 0.9600 . ?
C4N H4N2 0.9600 . ?
C4N H4N3 0.9600 . ?
C7N C8N 1.44(3) . ?
C7N C6N 1.517(17) . ?
C7N H7N1 0.9700 . ?
C7N H7N2 0.9700 . ?
C8N H8N1 0.9600 . ?
C8N H8N2 0.9600 . ?
C8N H8N3 0.9600 . ?
C6N H6N1 0.9700 . ?
C6N H6N2 0.9700 . ?
C13N C14N 1.575(17) . ?
C13N H13A 0.9700 . ?
C13N H13B 0.9700 . ?
C1N H1N1 0.9700 . ?
C1N H1N2 0.9700 . ?
C14N C15N 1.577(18) . ?
C14N H14A 0.9700 . ?
C14N H14B 0.9700 . ?
C9N H9N1 0.9700 . ?
C9N H9N2 0.9700 . ?
C500 C504 1.4200 . ?
C500 C501 1.4200 . ?
C500 H500 0.9300 . ?
C501 C502 1.4200 . ?
C501 H501 0.9300 . ?
C502 C503 1.4200 . ?
C502 H502 0.9300 . ?
C503 C504 1.4200 . ?
C503 H503 0.9300 . ?
C504 H504 0.9300 . ?
C15N C16N 1.578(18) . ?
C15N H15A 0.9700 . ?
C15N H15B 0.9700 . ?
C16N H16A 0.9600 . ?
C16N H16B 0.9600 . ?
C16N H16C 0.9600 . ?
C510 C514 1.4200 . ?
C510 C511 1.4200 . ?
C510 H510 0.9300 . ?
C511 C512 1.4200 . ?
C511 H511 0.9300 . ?
C512 C513 1.4200 . ?
C512 H512 0.9300 . ?
C513 C514 1.4200 . ?
C513 H513 0.9300 . ?
C514 H514 0.9300 . ?
C12N C11N 1.600(17) . ?
C12N H12A 0.9600 . ?
C12N H12B 0.9600 . ?
C12N H12C 0.9600 . ?
C700 N2N 1.51(2) . ?
C700 C701 1.56(2) . ?
C700 H70A 0.9700 . ?
C700 H70B 0.9700 . ?
N2N C712 1.51(2) . ?
N2N C704 1.51(2) . ?
N2N C708 1.51(2) . ?
C712 C713 1.55(2) . ?
C712 H71A 0.9700 . ?
C712 H71B 0.9700 . ?
C705 C704 1.538(19) . ?
C705 C706 1.537(19) . ?
C705 H70C 0.9700 . ?
C705 H70D 0.9700 . ?
C703 C702 1.56(2) . ?
C703 H70E 0.9600 . ?
C703 H70F 0.9600 . ?
C703 H70G 0.9600 . ?
C704 H70H 0.9700 . ?
C704 H70I 0.9700 . ?
C701 C702 1.55(2) . ?
C701 H70J 0.9700 . ?
C701 H70K 0.9700 . ?
C11N H11A 0.9700 . ?
C11N H11B 0.9700 . ?
C708 C709 1.56(2) . ?
C708 H70L 0.9700 . ?
C708 H70M 0.9700 . ?
C702 H70N 0.9700 . ?
C702 H70O 0.9700 . ?
C710 C711 1.52(2) . ?
C710 C709 1.584(19) . ?
C710 H71C 0.9700 . ?
C710 H71D 0.9700 . ?
C711 H71E 0.9600 . ?
C711 H71F 0.9600 . ?
C711 H71G 0.9600 . ?
C714 C715 1.49(2) . ?
C714 C713 1.53(2) . ?
C714 H71H 0.9700 . ?
C714 H71I 0.9700 . ?
C715 H71J 0.9600 . ?
C715 H71K 0.9600 . ?
C715 H71L 0.9600 . ?
C713 H71M 0.9700 . ?
C713 H71N 0.9700 . ?
C706 C707 1.543(19) . ?
C706 H70P 0.9700 . ?
C706 H70Q 0.9700 . ?
C709 H70R 0.9700 . ?
C709 H70S 0.9700 . ?
C707 H70T 0.9600 . ?
C707 H70U 0.9600 . ?
C707 H70V 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
O3 C1 O2 124.8(15) . . ?
O3 C1 C2 120.2(16) . . ?
O2 C1 C2 115.0(15) . . ?
C3 C2 C6 108.0 . . ?
C3 C2 C1 122.1(12) . . ?
C6 C2 C1 129.8(12) . . ?
C3 C2 Fe1 69.9(5) . . ?
C6 C2 Fe1 69.8(5) . . ?
C1 C2 Fe1 123.6(10) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 Fe1 69.2(5) . . ?
C4 C3 Fe1 70.1(5) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 Fe1 69.6(5) . . ?
C3 C4 Fe1 69.2(5) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.7 . . ?
C4 C5 C6 108.0 . . ?
C4 C5 Fe1 69.8(5) . . ?
C6 C5 Fe1 69.2(5) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Fe1 C5 H5 126.6 . . ?
C2 C6 C5 108.0 . . ?
C2 C6 Fe1 69.3(5) . . ?
C5 C6 Fe1 70.1(5) . . ?
C2 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
Fe1 C6 H6 126.1 . . ?
C11 C7 C8 108.0 . . ?
C11 C7 Fe1 69.2(4) . . ?
C8 C7 Fe1 68.8(4) . . ?
C11 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 127.6 . . ?
C9 C8 C7 108.0 . . ?
C9 C8 Fe1 68.3(5) . . ?
C7 C8 Fe1 70.5(5) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.7 . . ?
C10 C9 C8 108.0 . . ?
C10 C9 Fe1 69.5(4) . . ?
C8 C9 Fe1 70.5(5) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 125.6 . . ?
C11 C10 C9 108.0 . . ?
C11 C10 Fe1 70.7(5) . . ?
C9 C10 Fe1 69.0(4) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 125.8 . . ?
C10 C11 C7 108.0 . . ?
C10 C11 Fe1 68.3(5) . . ?
C7 C11 Fe1 70.2(5) . . ?
C10 C11 H11 126.0 . . ?
C7 C11 H11 126.0 . . ?
Fe1 C11 H11 127.1 . . ?
O5 C12 O4 121.2(14) . . ?
O5 C12 C13 120.7(12) . . ?
O4 C12 C13 118.1(12) . . ?
C14 C13 C17 108.0 . . ?
C14 C13 C12 124.9(9) . . ?
C17 C13 C12 126.6(9) . . ?
C14 C13 Fe2 69.7(5) . . ?
C17 C13 Fe2 70.0(5) . . ?
C12 C13 Fe2 119.0(10) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Fe2 70.3(5) . . ?
C13 C14 Fe2 69.1(5) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Fe2 C14 H14 126.2 . . ?
C14 C15 C16 108.0 . . ?
C14 C15 Fe2 68.8(5) . . ?
C16 C15 Fe2 69.8(5) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Fe2 C15 H15 126.9 . . ?
C17 C16 C15 108.0 . . ?
C17 C16 Fe2 69.0(4) . . ?
C15 C16 Fe2 69.5(4) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe2 C16 H16 127.1 . . ?
C16 C17 C13 108.0 . . ?
C16 C17 Fe2 70.2(5) . . ?
C13 C17 Fe2 68.9(5) . . ?
C16 C17 H17 126.0 . . ?
C13 C17 H17 126.0 . . ?
Fe2 C17 H17 126.4 . . ?
C22 C18 C19 108.0 . . ?
C22 C18 Fe2 69.4(5) . . ?
C19 C18 Fe2 70.3(5) . . ?
C22 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Fe2 C18 H18 126.0 . . ?
C18 C19 C20 108.0 . . ?
C18 C19 Fe2 68.8(5) . . ?
C20 C19 Fe2 70.1(5) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe2 C19 H19 126.7 . . ?
C21 C20 C19 108.0 . . ?
C21 C20 Fe2 69.2(5) . . ?
C19 C20 Fe2 69.3(5) . . ?
C21 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Fe2 C20 H20 127.1 . . ?
C20 C21 C22 108.0 . . ?
C20 C21 Fe2 70.1(5) . . ?
C22 C21 Fe2 68.8(5) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Fe2 C21 H21 126.6 . . ?
C21 C22 C18 108.0 . . ?
C21 C22 Fe2 70.2(5) . . ?
C18 C22 Fe2 69.5(5) . . ?
C21 C22 H22 126.0 . . ?
C18 C22 H22 126.0 . . ?
Fe2 C22 H22 125.9 . . ?
O7 C23 O6 120.3(16) . . ?
O7 C23 C24 123.7(15) . . ?
O6 C23 C24 115.9(17) . . ?
C25 C24 C28 108.0 . . ?
C25 C24 C23 124.5(13) . . ?
C28 C24 C23 125.8(14) . . ?
C25 C24 Fe3 68.3(6) . . ?
C28 C24 Fe3 70.4(6) . . ?
C23 C24 Fe3 115.2(12) . . ?
C24 C25 C26 108.0 . . ?
C24 C25 Fe3 71.0(6) . . ?
C26 C25 Fe3 69.1(5) . . ?
C24 C25 H25 126.0 . . ?
C26 C25 H25 126.0 . . ?
Fe3 C25 H25 125.5 . . ?
C27 C26 C25 108.0 . . ?
C27 C26 Fe3 70.7(6) . . ?
C25 C26 Fe3 69.7(6) . . ?
C27 C26 H26 126.0 . . ?
C25 C26 H26 126.0 . . ?
Fe3 C26 H26 125.2 . . ?
C26 C27 C28 108.0 . . ?
C26 C27 Fe3 68.4(6) . . ?
C28 C27 Fe3 70.8(5) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
Fe3 C27 H27 126.3 . . ?
C24 C28 C27 108.0 . . ?
C24 C28 Fe3 69.4(6) . . ?
C27 C28 Fe3 68.8(5) . . ?
C24 C28 H28 126.0 . . ?
C27 C28 H28 126.0 . . ?
Fe3 C28 H28 127.3 . . ?
C30 C29 C33 108.0 . . ?
C30 C29 Fe3 69.9(5) . . ?
C33 C29 Fe3 70.3(6) . . ?
C30 C29 H29 126.0 . . ?
C33 C29 H29 126.0 . . ?
Fe3 C29 H29 125.3 . . ?
C29 C30 C31 108.0 . . ?
C29 C30 Fe3 69.7(6) . . ?
C31 C30 Fe3 70.4(6) . . ?
C29 C30 H30 126.0 . . ?
C31 C30 H30 126.0 . . ?
Fe3 C30 H30 125.5 . . ?
C30 C31 C32 108.0 . . ?
C30 C31 Fe3 69.5(6) . . ?
C32 C31 Fe3 70.2(5) . . ?
C30 C31 H31 126.0 . . ?
C32 C31 H31 126.0 . . ?
Fe3 C31 H31 125.9 . . ?
C33 C32 C31 108.0 . . ?
C33 C32 Fe3 69.6(6) . . ?
C31 C32 Fe3 69.8(5) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Fe3 C32 H32 126.1 . . ?
C32 C33 C29 108.0 . . ?
C32 C33 Fe3 70.3(6) . . ?
C29 C33 Fe3 69.5(6) . . ?
C32 C33 H33 126.0 . . ?
C29 C33 H33 126.0 . . ?
Fe3 C33 H33 125.8 . . ?
O9 C34 O8 127.4(15) . . ?
O9 C34 C35 118.2(15) . . ?
O8 C34 C35 114.4(15) . . ?
C36 C35 C39 108.0 . . ?
C36 C35 C34 125.3(10) . . ?
C39 C35 C34 126.7(10) . . ?
C36 C35 Fe4 69.7(5) . . ?
C39 C35 Fe4 70.3(5) . . ?
C34 C35 Fe4 124.0(11) . . ?
C35 C36 C37 108.0 . . ?
C35 C36 Fe4 69.6(5) . . ?
C37 C36 Fe4 70.3(5) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 H36 126.0 . . ?
Fe4 C36 H36 125.6 . . ?
C36 C37 C38 108.0 . . ?
C36 C37 Fe4 69.2(5) . . ?
C38 C37 Fe4 70.2(4) . . ?
C36 C37 H37 126.0 . . ?
C38 C37 H37 126.0 . . ?
Fe4 C37 H37 126.2 . . ?
C39 C38 C37 108.0 . . ?
C39 C38 Fe4 69.5(5) . . ?
C37 C38 Fe4 69.6(4) . . ?
C39 C38 H38 126.0 . . ?
C37 C38 H38 126.0 . . ?
Fe4 C38 H38 126.5 . . ?
C35 C39 C38 108.0 . . ?
C35 C39 Fe4 69.2(5) . . ?
C38 C39 Fe4 70.2(5) . . ?
C35 C39 H39 126.0 . . ?
C38 C39 H39 126.0 . . ?
Fe4 C39 H39 126.1 . . ?
C41 C40 C44 108.0 . . ?
C41 C40 Fe4 69.0(5) . . ?
C44 C40 Fe4 68.7(5) . . ?
C41 C40 H40 126.0 . . ?
C44 C40 H40 126.0 . . ?
Fe4 C40 H40 127.9 . . ?
C42 C41 C40 108.0 . . ?
C42 C41 Fe4 68.0(5) . . ?
C40 C41 Fe4 70.3(5) . . ?
C42 C41 H41 126.0 . . ?
C40 C41 H41 126.0 . . ?
Fe4 C41 H41 127.2 . . ?
C43 C42 C41 108.0 . . ?
C43 C42 Fe4 69.0(5) . . ?
C41 C42 Fe4 70.7(5) . . ?
C43 C42 H42 126.0 . . ?
C41 C42 H42 126.0 . . ?
Fe4 C42 H42 125.8 . . ?
C42 C43 C44 108.0 . . ?
C42 C43 Fe4 69.3(5) . . ?
C44 C43 Fe4 70.6(5) . . ?
C42 C43 H43 126.0 . . ?
C44 C43 H43 126.0 . . ?
Fe4 C43 H43 125.7 . . ?
C43 C44 C40 108.0 . . ?
C43 C44 Fe4 68.0(5) . . ?
C40 C44 Fe4 70.6(5) . . ?
C43 C44 H44 126.0 . . ?
C40 C44 H44 126.0 . . ?
Fe4 C44 H44 127.0 . . ?
O11 C45 O10 119.3(17) . . ?
O11 C45 C46 123.0(16) . . ?
O10 C45 C46 117.3(15) . . ?
C50 C46 C47 108.0 . . ?
C50 C46 C45 125.3(12) . . ?
C47 C46 C45 126.6(12) . . ?
C50 C46 Fe5 70.2(5) . . ?
C47 C46 Fe5 69.4(5) . . ?
C45 C46 Fe5 124.1(9) . . ?
C46 C47 C48 108.0 . . ?
C46 C47 Fe5 69.3(5) . . ?
C48 C47 Fe5 70.2(5) . . ?
C46 C47 H47 126.0 . . ?
C48 C47 H47 126.0 . . ?
Fe5 C47 H47 126.0 . . ?
C49 C48 C47 108.0 . . ?
C49 C48 Fe5 70.0(5) . . ?
C47 C48 Fe5 68.7(5) . . ?
C49 C48 H48 126.0 . . ?
C47 C48 H48 126.0 . . ?
Fe5 C48 H48 126.8 . . ?
C50 C49 C48 108.0 . . ?
C50 C49 Fe5 69.1(5) . . ?
C48 C49 Fe5 69.2(5) . . ?
C50 C49 H49 126.0 . . ?
C48 C49 H49 126.0 . . ?
Fe5 C49 H49 127.2 . . ?
C49 C50 C46 108.0 . . ?
C49 C50 Fe5 70.1(5) . . ?
C46 C50 Fe5 68.7(5) . . ?
C49 C50 H50 126.0 . . ?
C46 C50 H50 126.0 . . ?
Fe5 C50 H50 126.7 . . ?
C52 C51 C55 108.0 . . ?
C52 C51 Fe5 69.1(5) . . ?
C55 C51 Fe5 70.7(5) . . ?
C52 C51 H51 126.0 . . ?
C55 C51 H51 126.0 . . ?
Fe5 C51 H51 125.7 . . ?
C51 C52 C53 108.0 . . ?
C51 C52 Fe5 69.8(5) . . ?
C53 C52 Fe5 70.4(5) . . ?
C51 C52 H52 126.0 . . ?
C53 C52 H52 126.0 . . ?
Fe5 C52 H52 125.4 . . ?
C54 C53 C52 108.0 . . ?
C54 C53 Fe5 70.6(5) . . ?
C52 C53 Fe5 68.7(5) . . ?
C54 C53 H53 126.0 . . ?
C52 C53 H53 126.0 . . ?
Fe5 C53 H53 126.2 . . ?
C53 C54 C55 108.0 . . ?
C53 C54 Fe5 68.9(5) . . ?
C55 C54 Fe5 69.5(5) . . ?
C53 C54 H54 126.0 . . ?
C55 C54 H54 126.0 . . ?
Fe5 C54 H54 127.1 . . ?
C51 C55 C54 108.0 . . ?
C51 C55 Fe5 68.6(5) . . ?
C54 C55 Fe5 70.2(5) . . ?
C51 C55 H55 126.0 . . ?
C54 C55 H55 126.0 . . ?
Fe5 C55 H55 126.8 . . ?
O13 C56 O12 125.8(16) . . ?
O13 C56 C57 117.5(14) . . ?
O12 C56 C57 116.6(14) . . ?
C58 C57 C61 108.0 . . ?
C58 C57 C56 124.2(11) . . ?
C61 C57 C56 127.2(11) . . ?
C58 C57 Fe6 70.5(5) . . ?
C61 C57 Fe6 69.5(5) . . ?
C56 C57 Fe6 118.6(10) . . ?
C57 C58 C59 108.0 . . ?
C57 C58 Fe6 68.4(5) . . ?
C59 C58 Fe6 70.5(5) . . ?
C57 C58 H58 126.0 . . ?
C59 C58 H58 126.0 . . ?
Fe6 C58 H58 126.7 . . ?
C60 C59 C58 108.0 . . ?
C60 C59 Fe6 69.2(5) . . ?
C58 C59 Fe6 68.9(5) . . ?
C60 C59 H59 126.0 . . ?
C58 C59 H59 126.0 . . ?
Fe6 C59 H59 127.4 . . ?
C59 C60 C61 108.0 . . ?
C59 C60 Fe6 70.2(5) . . ?
C61 C60 Fe6 68.4(5) . . ?
C59 C60 H60 126.0 . . ?
C61 C60 H60 126.0 . . ?
Fe6 C60 H60 126.9 . . ?
C60 C61 C57 108.0 . . ?
C60 C61 Fe6 70.6(5) . . ?
C57 C61 Fe6 69.2(5) . . ?
C60 C61 H61 126.0 . . ?
C57 C61 H61 126.0 . . ?
Fe6 C61 H61 125.8 . . ?
C66 C62 C63 108.0 . . ?
C66 C62 Fe6 70.2(5) . . ?
C63 C62 Fe6 69.1(5) . . ?
C66 C62 H62 126.0 . . ?
C63 C62 H62 126.0 . . ?
Fe6 C62 H62 126.3 . . ?
C64 C63 C62 108.0 . . ?
C64 C63 Fe6 69.5(5) . . ?
C62 C63 Fe6 70.4(5) . . ?
C64 C63 H63 126.0 . . ?
C62 C63 H63 126.0 . . ?
Fe6 C63 H63 125.6 . . ?
C63 C64 C65 108.0 . . ?
C63 C64 Fe6 69.8(5) . . ?
C65 C64 Fe6 70.3(5) . . ?
C63 C64 H64 126.0 . . ?
C65 C64 H64 126.0 . . ?
Fe6 C64 H64 125.5 . . ?
C64 C65 C66 108.0 . . ?
C64 C65 Fe6 69.2(5) . . ?
C66 C65 Fe6 70.3(5) . . ?
C64 C65 H65 126.0 . . ?
C66 C65 H65 126.0 . . ?
Fe6 C65 H65 126.1 . . ?
C62 C66 C65 108.0 . . ?
C62 C66 Fe6 69.6(5) . . ?
C65 C66 Fe6 69.4(5) . . ?
C62 C66 H66 126.0 . . ?
C65 C66 H66 126.0 . . ?
Fe6 C66 H66 126.5 . . ?
O15 C67 O14 125.2(16) . . ?
O15 C67 C68 119.2(15) . . ?
O14 C67 C68 115.6(15) . . ?
C69 C68 C72 108.0 . . ?
C69 C68 C67 123.2(11) . . ?
C72 C68 C67 128.7(11) . . ?
C69 C68 Fe7 69.2(4) . . ?
C72 C68 Fe7 71.0(4) . . ?
C67 C68 Fe7 122.3(8) . . ?
C70 C69 C68 108.0 . . ?
C70 C69 Fe7 70.9(4) . . ?
C68 C69 Fe7 69.6(4) . . ?
C70 C69 H69 126.0 . . ?
C68 C69 H69 126.0 . . ?
Fe7 C69 H69 125.2 . . ?
C69 C70 C71 108.0 . . ?
C69 C70 Fe7 68.2(4) . . ?
C71 C70 Fe7 70.8(4) . . ?
C69 C70 H70 126.0 . . ?
C71 C70 H70 126.0 . . ?
Fe7 C70 H70 126.5 . . ?
C72 C71 C70 108.0 . . ?
C72 C71 Fe7 69.2(4) . . ?
C70 C71 Fe7 68.8(4) . . ?
C72 C71 H71 126.0 . . ?
C70 C71 H71 126.0 . . ?
Fe7 C71 H71 127.5 . . ?
C71 C72 C68 108.0 . . ?
C71 C72 Fe7 70.6(4) . . ?
C68 C72 Fe7 68.2(4) . . ?
C71 C72 H72 126.0 . . ?
C68 C72 H72 126.0 . . ?
Fe7 C72 H72 126.8 . . ?
C74 C73 C77 108.0 . . ?
C74 C73 Fe7 69.8(4) . . ?
C77 C73 Fe7 69.8(4) . . ?
C74 C73 H73 126.0 . . ?
C77 C73 H73 126.0 . . ?
Fe7 C73 H73 125.9 . . ?
C73 C74 C75 108.0 . . ?
C73 C74 Fe7 69.7(4) . . ?
C75 C74 Fe7 69.9(4) . . ?
C73 C74 H74 126.0 . . ?
C75 C74 H74 126.0 . . ?
Fe7 C74 H74 126.0 . . ?
C74 C75 C76 108.0 . . ?
C74 C75 Fe7 69.7(4) . . ?
C76 C75 Fe7 69.8(4) . . ?
C74 C75 H75 126.0 . . ?
C76 C75 H75 126.0 . . ?
Fe7 C75 H75 126.0 . . ?
C77 C76 C75 108.0 . . ?
C77 C76 Fe7 69.7(4) . . ?
C75 C76 Fe7 69.8(4) . . ?
C77 C76 H76 126.0 . . ?
C75 C76 H76 126.0 . . ?
Fe7 C76 H76 126.0 . . ?
C76 C77 C73 108.0 . . ?
C76 C77 Fe7 69.9(4) . . ?
C73 C77 Fe7 69.7(4) . . ?
C76 C77 H77 126.0 . . ?
C73 C77 H77 126.0 . . ?
Fe7 C77 H77 126.0 . . ?
O17 C78 O16 118.6(14) . . ?
O17 C78 C79 121.6(16) . . ?
O16 C78 C79 119.4(15) . . ?
C80 C79 C83 108.0 . . ?
C80 C79 C78 126.8(12) . . ?
C83 C79 C78 125.0(12) . . ?
C80 C79 Fe8 71.2(5) . . ?
C83 C79 Fe8 68.6(5) . . ?
C78 C79 Fe8 121.1(10) . . ?
C81 C80 C79 108.0 . . ?
C81 C80 Fe8 69.9(4) . . ?
C79 C80 Fe8 68.6(5) . . ?
C81 C80 H80 126.0 . . ?
C79 C80 H80 126.0 . . ?
Fe8 C80 H80 127.1 . . ?
C80 C81 C82 108.0 . . ?
C80 C81 Fe8 70.2(5) . . ?
C82 C81 Fe8 68.5(5) . . ?
C80 C81 H81 126.0 . . ?
C82 C81 H81 126.0 . . ?
Fe8 C81 H81 126.9 . . ?
C83 C82 C81 108.0 . . ?
C83 C82 Fe8 68.8(5) . . ?
C81 C82 Fe8 71.3(5) . . ?
C83 C82 H82 126.0 . . ?
C81 C82 H82 126.0 . . ?
Fe8 C82 H82 125.5 . . ?
C82 C83 C79 108.0 . . ?
C82 C83 Fe8 70.3(4) . . ?
C79 C83 Fe8 70.5(5) . . ?
C82 C83 H83 126.0 . . ?
C79 C83 H83 126.0 . . ?
Fe8 C83 H83 124.8 . . ?
C88 C84 C85 108.0 . . ?
C88 C84 Fe8 69.9(5) . . ?
C85 C84 Fe8 69.0(5) . . ?
C88 C84 H84 126.0 . . ?
C85 C84 H84 126.0 . . ?
Fe8 C84 H84 126.6 . . ?
C84 C85 C86 108.0 . . ?
C84 C85 Fe8 70.4(5) . . ?
C86 C85 Fe8 69.3(5) . . ?
C84 C85 H85 126.0 . . ?
C86 C85 H85 126.0 . . ?
Fe8 C85 H85 125.9 . . ?
C87 C86 C85 108.0 . . ?
C87 C86 Fe8 70.1(5) . . ?
C85 C86 Fe8 69.8(5) . . ?
C87 C86 H86 126.0 . . ?
C85 C86 H86 126.0 . . ?
Fe8 C86 H86 125.6 . . ?
C88 C87 C86 108.0 . . ?
C88 C87 Fe8 70.3(5) . . ?
C86 C87 Fe8 69.1(5) . . ?
C88 C87 H87 126.0 . . ?
C86 C87 H87 126.0 . . ?
Fe8 C87 H87 126.1 . . ?
C84 C88 C87 108.0 . . ?
C84 C88 Fe8 69.7(5) . . ?
C87 C88 Fe8 69.1(5) . . ?
C84 C88 H88 126.0 . . ?
C87 C88 H88 126.0 . . ?
Fe8 C88 H88 126.8 . . ?
O18 C89 O19 120.6(17) . . ?
O18 C89 C90 122.8(17) . . ?
O19 C89 C90 116.5(14) . . ?
C94 C90 C91 108.0 . . ?
C94 C90 C89 125.0(13) . . ?
C91 C90 C89 126.0(13) . . ?
C94 C90 Fe9 68.9(5) . . ?
C91 C90 Fe9 70.0(6) . . ?
C89 C90 Fe9 118.1(12) . . ?
C92 C91 C90 108.0 . . ?
C92 C91 Fe9 69.1(6) . . ?
C90 C91 Fe9 69.6(6) . . ?
C92 C91 H91 126.0 . . ?
C90 C91 H91 126.0 . . ?
Fe9 C91 H91 126.9 . . ?
C91 C92 C93 108.0 . . ?
C91 C92 Fe9 70.4(5) . . ?
C93 C92 Fe9 68.9(5) . . ?
C91 C92 H92 126.0 . . ?
C93 C92 H92 126.0 . . ?
Fe9 C92 H92 126.3 . . ?
C94 C93 C92 108.0 . . ?
C94 C93 Fe9 69.8(6) . . ?
C92 C93 Fe9 70.2(5) . . ?
C94 C93 H93 126.0 . . ?
C92 C93 H93 126.0 . . ?
Fe9 C93 H93 125.7 . . ?
C93 C94 C90 108.0 . . ?
C93 C94 Fe9 69.2(6) . . ?
C90 C94 Fe9 70.4(5) . . ?
C93 C94 H94 126.0 . . ?
C90 C94 H94 126.0 . . ?
Fe9 C94 H94 125.9 . . ?
C96 C95 C99 108.0 . . ?
C96 C95 Fe9 68.1(6) . . ?
C99 C95 Fe9 69.7(6) . . ?
C96 C95 H95 126.0 . . ?
C99 C95 H95 126.0 . . ?
Fe9 C95 H95 127.7 . . ?
C95 C96 C97 108.0 . . ?
C95 C96 Fe9 70.9(6) . . ?
C97 C96 Fe9 68.3(6) . . ?
C95 C96 H96 126.0 . . ?
C97 C96 H96 126.0 . . ?
Fe9 C96 H96 126.3 . . ?
C96 C97 C98 108.0 . . ?
C96 C97 Fe9 70.0(6) . . ?
C98 C97 Fe9 70.0(6) . . ?
C96 C97 H97 126.0 . . ?
C98 C97 H97 126.0 . . ?
Fe9 C97 H97 125.5 . . ?
C99 C98 C97 108.0 . . ?
C99 C98 Fe9 70.9(6) . . ?
C97 C98 Fe9 68.3(6) . . ?
C99 C98 H98 126.0 . . ?
C97 C98 H98 126.0 . . ?
Fe9 C98 H98 126.4 . . ?
C98 C99 C95 108.0 . . ?
C98 C99 Fe9 68.1(6) . . ?
C95 C99 Fe9 69.7(6) . . ?
C98 C99 H99 126.0 . . ?
C95 C99 H99 126.0 . . ?
Fe9 C99 H99 127.7 . . ?
O22 C101 O23 121.3(17) . . ?
O22 C101 C102 122.7(17) . . ?
O23 C101 C102 116.0(16) . . ?
C103 C102 C106 108.0 . . ?
C103 C102 C101 123.6(13) . . ?
C106 C102 C101 128.0(13) . . ?
C103 C102 Fe21 69.6(4) . . ?
C106 C102 Fe21 68.8(4) . . ?
C101 C102 Fe21 121.4(9) . . ?
C102 C103 C104 108.0 . . ?
C102 C103 Fe21 69.9(4) . . ?
C104 C103 Fe21 68.6(4) . . ?
C102 C103 H103 126.0 . . ?
C104 C103 H103 126.0 . . ?
Fe21 C103 H103 127.0 . . ?
C103 C104 C105 108.0 . . ?
C103 C104 Fe21 70.6(4) . . ?
C105 C104 Fe21 68.9(4) . . ?
C103 C104 H104 126.0 . . ?
C105 C104 H104 126.0 . . ?
Fe21 C104 H104 126.0 . . ?
C106 C105 C104 108.0 . . ?
C106 C105 Fe21 70.1(4) . . ?
C104 C105 Fe21 69.9(4) . . ?
C106 C105 H105 126.0 . . ?
C104 C105 H105 126.0 . . ?
Fe21 C105 H105 125.5 . . ?
C105 C106 C102 108.0 . . ?
C105 C106 Fe21 68.7(4) . . ?
C102 C106 Fe21 70.6(4) . . ?
C105 C106 H106 126.0 . . ?
C102 C106 H106 126.0 . . ?
Fe21 C106 H106 126.3 . . ?
C111 C107 C108 108.0 . . ?
C111 C107 Fe21 68.5(4) . . ?
C108 C107 Fe21 71.1(4) . . ?
C111 C107 H107 126.0 . . ?
C108 C107 H107 126.0 . . ?
Fe21 C107 H107 125.9 . . ?
C109 C108 C107 108.0 . . ?
C109 C108 Fe21 69.8(4) . . ?
C107 C108 Fe21 68.6(4) . . ?
C109 C108 H108 126.0 . . ?
C107 C108 H108 126.0 . . ?
Fe21 C108 H108 127.2 . . ?
C110 C109 C108 108.0 . . ?
C110 C109 Fe21 68.4(4) . . ?
C108 C109 Fe21 70.2(4) . . ?
C110 C109 H109 126.0 . . ?
C108 C109 H109 126.0 . . ?
Fe21 C109 H109 127.0 . . ?
C109 C110 C111 108.0 . . ?
C109 C110 Fe21 71.2(4) . . ?
C111 C110 Fe21 68.8(5) . . ?
C109 C110 H110 126.0 . . ?
C111 C110 H110 126.0 . . ?
Fe21 C110 H110 125.6 . . ?
C110 C111 C107 108.0 . . ?
C110 C111 Fe21 70.1(4) . . ?
C107 C111 Fe21 70.5(4) . . ?
C110 C111 H111 126.0 . . ?
C107 C111 H111 126.0 . . ?
Fe21 C111 H111 124.9 . . ?
O25 C112 O24 123.0(15) . . ?
O25 C112 C113 120.3(14) . . ?
O24 C112 C113 116.7(14) . . ?
O25 C112 Gd4 63.8(8) . . ?
O24 C112 Gd4 59.2(8) . . ?
C113 C112 Gd4 175.9(12) . . ?
C117 C113 C114 108.0 . . ?
C117 C113 C112 125.6(11) . . ?
C114 C113 C112 126.2(11) . . ?
C117 C113 Fe22 70.9(5) . . ?
C114 C113 Fe22 69.8(5) . . ?
C112 C113 Fe22 121.2(10) . . ?
C115 C114 C113 108.0 . . ?
C115 C114 Fe22 71.1(5) . . ?
C113 C114 Fe22 69.2(5) . . ?
C115 C114 H114 126.0 . . ?
C113 C114 H114 126.0 . . ?
Fe22 C114 H114 125.3 . . ?
C114 C115 C116 108.0 . . ?
C114 C115 Fe22 68.3(5) . . ?
C116 C115 Fe22 70.6(5) . . ?
C114 C115 H115 126.0 . . ?
C116 C115 H115 126.0 . . ?
Fe22 C115 H115 126.7 . . ?
C115 C116 C117 108.0 . . ?
C115 C116 Fe22 69.4(5) . . ?
C117 C116 Fe22 68.9(5) . . ?
C115 C116 H116 126.0 . . ?
C117 C116 H116 126.0 . . ?
Fe22 C116 H116 127.3 . . ?
C113 C117 C116 108.0 . . ?
C113 C117 Fe22 68.4(5) . . ?
C116 C117 Fe22 71.0(5) . . ?
C113 C117 H117 126.0 . . ?
C116 C117 H117 126.0 . . ?
Fe22 C117 H117 126.2 . . ?
C119 C118 C122 108.0 . . ?
C119 C118 Fe22 68.2(5) . . ?
C122 C118 Fe22 70.2(5) . . ?
C119 C118 H118 126.0 . . ?
C122 C118 H118 126.0 . . ?
Fe22 C118 H118 127.2 . . ?
C118 C119 C120 108.0 . . ?
C118 C119 Fe22 71.9(5) . . ?
C120 C119 Fe22 68.4(5) . . ?
C118 C119 H119 126.0 . . ?
C120 C119 H119 126.0 . . ?
Fe22 C119 H119 125.3 . . ?
C119 C120 C121 108.0 . . ?
C119 C120 Fe22 70.8(5) . . ?
C121 C120 Fe22 70.7(5) . . ?
C119 C120 H120 126.0 . . ?
C121 C120 H120 126.0 . . ?
Fe22 C120 H120 124.1 . . ?
C122 C121 C120 108.0 . . ?
C122 C121 Fe22 71.9(5) . . ?
C120 C121 Fe22 68.5(5) . . ?
C122 C121 H121 126.0 . . ?
C120 C121 H121 126.0 . . ?
Fe22 C121 H121 125.2 . . ?
C121 C122 C118 108.0 . . ?
C121 C122 Fe22 68.1(5) . . ?
C118 C122 Fe22 70.3(5) . . ?
C121 C122 H122 126.0 . . ?
C118 C122 H122 126.0 . . ?
Fe22 C122 H122 127.1 . . ?
O26 C123 O27 121.5(14) . . ?
O26 C123 C124 120.2(14) . . ?
O27 C123 C124 118.2(14) . . ?
C128 C124 C125 108.0 . . ?
C128 C124 C123 126.5(11) . . ?
C125 C124 C123 125.5(11) . . ?
C128 C124 Fe23 69.2(5) . . ?
C125 C124 Fe23 71.1(5) . . ?
C123 C124 Fe23 125.1(10) . . ?
C126 C125 C124 108.0 . . ?
C126 C125 Fe23 70.7(4) . . ?
C124 C125 Fe23 68.2(5) . . ?
C126 C125 H125 126.0 . . ?
C124 C125 H125 126.0 . . ?
Fe23 C125 H125 126.7 . . ?
C125 C126 C127 108.0 . . ?
C125 C126 Fe23 69.2(4) . . ?
C127 C126 Fe23 68.9(5) . . ?
C125 C126 H126 126.0 . . ?
C127 C126 H126 126.0 . . ?
Fe23 C126 H126 127.5 . . ?
C128 C127 C126 108.0 . . ?
C128 C127 Fe23 68.2(5) . . ?
C126 C127 Fe23 70.9(5) . . ?
C128 C127 H127 126.0 . . ?
C126 C127 H127 126.0 . . ?
Fe23 C127 H127 126.5 . . ?
C127 C128 C124 108.0 . . ?
C127 C128 Fe23 70.9(5) . . ?
C124 C128 Fe23 69.6(5) . . ?
C127 C128 H128 126.0 . . ?
C124 C128 H128 126.0 . . ?
Fe23 C128 H128 125.1 . . ?
C130 C129 C133 108.0 . . ?
C130 C129 Fe23 69.8(5) . . ?
C133 C129 Fe23 69.6(4) . . ?
C130 C129 H129 126.0 . . ?
C133 C129 H129 126.0 . . ?
Fe23 C129 H129 126.2 . . ?
C129 C130 C131 108.0 . . ?
C129 C130 Fe23 69.6(5) . . ?
C131 C130 Fe23 69.7(4) . . ?
C129 C130 H130 126.0 . . ?
C131 C130 H130 126.0 . . ?
Fe23 C130 H130 126.3 . . ?
C132 C131 C130 108.0 . . ?
C132 C131 Fe23 69.5(5) . . ?
C130 C131 Fe23 69.7(4) . . ?
C132 C131 H131 126.0 . . ?
C130 C131 H131 126.0 . . ?
Fe23 C131 H131 126.3 . . ?
C131 C132 C133 108.0 . . ?
C131 C132 Fe23 69.9(5) . . ?
C133 C132 Fe23 69.6(5) . . ?
C131 C132 H132 126.0 . . ?
C133 C132 H132 126.0 . . ?
Fe23 C132 H132 126.1 . . ?
C132 C133 C129 108.0 . . ?
C132 C133 Fe23 69.7(4) . . ?
C129 C133 Fe23 69.8(4) . . ?
C132 C133 H133 126.0 . . ?
C129 C133 H133 126.0 . . ?
Fe23 C133 H133 126.1 . . ?
O28 C134 O29 126.9(17) . . ?
O28 C134 C135 117.3(15) . . ?
O29 C134 C135 115.7(13) . . ?
C139 C135 C136 108.0 . . ?
C139 C135 C134 125.5(10) . . ?
C136 C135 C134 126.3(10) . . ?
C139 C135 Fe24 70.6(5) . . ?
C136 C135 Fe24 70.5(5) . . ?
C134 C135 Fe24 120.7(10) . . ?
C137 C136 C135 108.0 . . ?
C137 C136 Fe24 71.6(5) . . ?
C135 C136 Fe24 68.4(5) . . ?
C137 C136 H136 126.0 . . ?
C135 C136 H136 126.0 . . ?
Fe24 C136 H136 125.6 . . ?
C136 C137 C138 108.0 . . ?
C136 C137 Fe24 68.2(5) . . ?
C138 C137 Fe24 70.1(5) . . ?
C136 C137 H137 126.0 . . ?
C138 C137 H137 126.0 . . ?
Fe24 C137 H137 127.3 . . ?
C139 C138 C137 108.0 . . ?
C139 C138 Fe24 68.2(5) . . ?
C137 C138 Fe24 70.1(4) . . ?
C139 C138 H138 126.0 . . ?
C137 C138 H138 126.0 . . ?
Fe24 C138 H138 127.3 . . ?
C135 C139 C138 108.0 . . ?
C135 C139 Fe24 68.4(5) . . ?
C138 C139 Fe24 71.6(5) . . ?
C135 C139 H139 126.0 . . ?
C138 C139 H139 126.0 . . ?
Fe24 C139 H139 125.6 . . ?
C144 C140 C141 108.0 . . ?
C144 C140 Fe24 69.3(5) . . ?
C141 C140 Fe24 70.8(5) . . ?
C144 C140 H140 126.0 . . ?
C141 C140 H140 126.0 . . ?
Fe24 C140 H140 125.5 . . ?
C142 C141 C140 108.0 . . ?
C142 C141 Fe24 70.6(5) . . ?
C140 C141 Fe24 68.1(5) . . ?
C142 C141 H141 126.0 . . ?
C140 C141 H141 126.0 . . ?
Fe24 C141 H141 126.9 . . ?
C143 C142 C141 108.0 . . ?
C143 C142 Fe24 68.9(5) . . ?
C141 C142 Fe24 68.9(5) . . ?
C143 C142 H142 126.0 . . ?
C141 C142 H142 126.0 . . ?
Fe24 C142 H142 127.7 . . ?
C142 C143 C144 108.0 . . ?
C142 C143 Fe24 70.6(5) . . ?
C144 C143 Fe24 68.1(5) . . ?
C142 C143 H143 126.0 . . ?
C144 C143 H143 126.0 . . ?
Fe24 C143 H143 126.9 . . ?
C140 C144 C143 108.0 . . ?
C140 C144 Fe24 69.2(5) . . ?
C143 C144 Fe24 70.8(5) . . ?
C140 C144 H144 126.0 . . ?
C143 C144 H144 126.0 . . ?
Fe24 C144 H144 125.5 . . ?
O31 C145 O30 121.4(15) . . ?
O31 C145 C147 120.1(14) . . ?
O30 C145 C147 118.5(16) . . ?
C150 C146 C147 108.0 . . ?
C150 C146 Fe5' 72.3(5) . . ?
C147 C146 Fe5' 68.7(6) . . ?
C150 C146 Fe5C 74.7(6) . . ?
C147 C146 Fe5C 68.9(7) . . ?
Fe5' C146 Fe5C 113.2(6) . . ?
C150 C146 H146 126.0 . . ?
C147 C146 H146 126.0 . . ?
Fe5' C146 H146 124.5 . . ?
Fe5C C146 H146 122.0 . . ?
C148 C147 C146 108.0 . . ?
C148 C147 C145 126.2(12) . . ?
C146 C147 C145 125.6(12) . . ?
C148 C147 Fe5' 71.8(6) . . ?
C146 C147 Fe5' 69.9(6) . . ?
C145 C147 Fe5' 120.6(11) . . ?
C148 C147 Fe5C 73.6(6) . . ?
C146 C147 Fe5C 71.4(7) . . ?
C145 C147 Fe5C 124.1(12) . . ?
Fe5' C147 Fe5C 115.3(6) . . ?
C149 C148 C147 108.0 . . ?
C149 C148 Fe5' 72.0(5) . . ?
C147 C148 Fe5' 67.4(6) . . ?
C149 C148 Fe5C 74.3(6) . . ?
C147 C148 Fe5C 67.2(6) . . ?
Fe5' C148 Fe5C 109.4(7) . . ?
C149 C148 H148 126.0 . . ?
C147 C148 H148 126.0 . . ?
Fe5' C148 H148 126.1 . . ?
Fe5C C148 H148 124.1 . . ?
C148 C149 C150 108.0 . . ?
C148 C149 Fe5' 68.2(5) . . ?
C150 C149 Fe5' 69.3(6) . . ?
C148 C149 Fe5C 68.1(6) . . ?
C150 C149 Fe5C 70.2(6) . . ?
Fe5' C149 Fe5C 104.6(5) . . ?
C148 C149 H149 126.0 . . ?
C150 C149 H149 126.0 . . ?
Fe5' C149 H149 128.1 . . ?
Fe5C C149 H149 127.3 . . ?
C146 C150 C149 108.0 . . ?
C146 C150 Fe5' 67.2(5) . . ?
C149 C150 Fe5' 71.2(6) . . ?
C146 C150 Fe5C 66.9(6) . . ?
C149 C150 Fe5C 72.6(6) . . ?
Fe5' C150 Fe5C 106.6(6) . . ?
C146 C150 H150 126.0 . . ?
C149 C150 H150 126.0 . . ?
Fe5' C150 H150 127.1 . . ?
Fe5C C150 H150 126.0 . . ?
O32 C156 O33 123.1(16) . . ?
O32 C156 C157 120.2(15) . . ?
O33 C156 C157 116.8(15) . . ?
C161 C157 C158 108.0 . . ?
C161 C157 C156 128.0(11) . . ?
C158 C157 C156 123.7(11) . . ?
C161 C157 Fe26 70.0(4) . . ?
C158 C157 Fe26 69.2(4) . . ?
C156 C157 Fe26 121.5(9) . . ?
C157 C158 C159 108.0 . . ?
C157 C158 Fe26 70.0(4) . . ?
C159 C158 Fe26 69.6(4) . . ?
C157 C158 H158 126.0 . . ?
C159 C158 H158 126.0 . . ?
Fe26 C158 H158 126.0 . . ?
C160 C159 C158 108.0 . . ?
C160 C159 Fe26 70.0(4) . . ?
C158 C159 Fe26 69.5(4) . . ?
C160 C159 H159 126.0 . . ?
C158 C159 H159 126.0 . . ?
Fe26 C159 H159 126.0 . . ?
C161 C160 C159 108.0 . . ?
C161 C160 Fe26 69.9(4) . . ?
C159 C160 Fe26 69.2(4) . . ?
C161 C160 H160 126.0 . . ?
C159 C160 H160 126.0 . . ?
Fe26 C160 H160 126.5 . . ?
C157 C161 C160 108.0 . . ?
C157 C161 Fe26 69.4(4) . . ?
C160 C161 Fe26 69.5(4) . . ?
C157 C161 H161 126.0 . . ?
C160 C161 H161 126.0 . . ?
Fe26 C161 H161 126.7 . . ?
C166 C162 C163 108.0 . . ?
C166 C162 Fe26 69.6(4) . . ?
C163 C162 Fe26 68.6(4) . . ?
C166 C162 H162 126.0 . . ?
C163 C162 H162 126.0 . . ?
Fe26 C162 H162 127.4 . . ?
C164 C163 C162 108.0 . . ?
C164 C163 Fe26 68.3(4) . . ?
C162 C163 Fe26 71.3(4) . . ?
C164 C163 H163 126.0 . . ?
C162 C163 H163 126.0 . . ?
Fe26 C163 H163 126.0 . . ?
C165 C164 C163 108.0 . . ?
C165 C164 Fe26 70.1(4) . . ?
C163 C164 Fe26 70.8(4) . . ?
C165 C164 H164 126.0 . . ?
C163 C164 H164 126.0 . . ?
Fe26 C164 H164 124.7 . . ?
C164 C165 C166 108.0 . . ?
C164 C165 Fe26 68.9(4) . . ?
C166 C165 Fe26 71.4(4) . . ?
C164 C165 H165 126.0 . . ?
C166 C165 H165 126.0 . . ?
Fe26 C165 H165 125.3 . . ?
C162 C166 C165 108.0 . . ?
C162 C166 Fe26 70.4(4) . . ?
C165 C166 Fe26 68.2(4) . . ?
C162 C166 H166 126.0 . . ?
C165 C166 H166 126.0 . . ?
Fe26 C166 H166 127.0 . . ?
O34 C167 O35 126.1(14) . . ?
O34 C167 C168 116.4(14) . . ?
O35 C167 C168 116.9(13) . . ?
C172 C168 C169 108.0 . . ?
C172 C168 C167 126.5(10) . . ?
C169 C168 C167 124.5(10) . . ?
C172 C168 Fe27 69.1(4) . . ?
C169 C168 Fe27 68.7(4) . . ?
C167 C168 Fe27 118.8(10) . . ?
C170 C169 C168 108.0 . . ?
C170 C169 Fe27 68.0(4) . . ?
C168 C169 Fe27 70.8(4) . . ?
C170 C169 H169 126.0 . . ?
C168 C169 H169 126.0 . . ?
Fe27 C169 H169 126.7 . . ?
C169 C170 C171 108.0 . . ?
C169 C170 Fe27 70.7(4) . . ?
C171 C170 Fe27 69.5(4) . . ?
C169 C170 H170 126.0 . . ?
C171 C170 H170 126.0 . . ?
Fe27 C170 H170 125.4 . . ?
C170 C171 C172 108.0 . . ?
C170 C171 Fe27 69.0(4) . . ?
C172 C171 Fe27 71.0(4) . . ?
C170 C171 H171 126.0 . . ?
C172 C171 H171 126.0 . . ?
Fe27 C171 H171 125.6 . . ?
C168 C172 C171 108.0 . . ?
C168 C172 Fe27 70.4(4) . . ?
C171 C172 Fe27 68.0(4) . . ?
C168 C172 H172 126.0 . . ?
C171 C172 H172 126.0 . . ?
Fe27 C172 H172 127.1 . . ?
C174 C173 C177 108.0 . . ?
C174 C173 Fe27 70.7(5) . . ?
C177 C173 Fe27 68.4(5) . . ?
C174 C173 H173 126.0 . . ?
C177 C173 H173 126.0 . . ?
Fe27 C173 H173 126.4 . . ?
C175 C174 C173 108.0 . . ?
C175 C174 Fe27 69.4(5) . . ?
C173 C174 Fe27 68.8(5) . . ?
C175 C174 H174 126.0 . . ?
C173 C174 H174 126.0 . . ?
Fe27 C174 H174 127.4 . . ?
C174 C175 C176 108.0 . . ?
C174 C175 Fe27 70.2(5) . . ?
C176 C175 Fe27 68.4(5) . . ?
C174 C175 H175 126.0 . . ?
C176 C175 H175 126.0 . . ?
Fe27 C175 H175 126.9 . . ?
C177 C176 C175 108.0 . . ?
C177 C176 Fe27 69.1(5) . . ?
C175 C176 Fe27 70.8(5) . . ?
C177 C176 H176 126.0 . . ?
C175 C176 H176 126.0 . . ?
Fe27 C176 H176 125.7 . . ?
C176 C177 C173 108.0 . . ?
C176 C177 Fe27 69.7(5) . . ?
C173 C177 Fe27 70.5(5) . . ?
C176 C177 H177 126.0 . . ?
C173 C177 H177 126.0 . . ?
Fe27 C177 H177 125.4 . . ?
O36 C178 O37 115.5(18) . . ?
O36 C178 C179 123.1(17) . . ?
O37 C178 C179 121.2(16) . . ?
O36 C178 Gd5 61.3(10) . . ?
O37 C178 Gd5 54.5(9) . . ?
C179 C178 Gd5 170.5(11) . . ?
C183 C179 C180 108.0 . . ?
C183 C179 C178 124.1(13) . . ?
C180 C179 C178 127.6(13) . . ?
C183 C179 Fe28 70.3(5) . . ?
C180 C179 Fe28 70.5(5) . . ?
C178 C179 Fe28 120.5(10) . . ?
C181 C180 C179 108.0 . . ?
C181 C180 Fe28 71.2(5) . . ?
C179 C180 Fe28 68.5(5) . . ?
C181 C180 H180 126.0 . . ?
C179 C180 H180 126.0 . . ?
Fe28 C180 H180 125.8 . . ?
C182 C181 C180 108.0 . . ?
C182 C181 Fe28 69.9(5) . . ?
C180 C181 Fe28 68.5(5) . . ?
C182 C181 H181 126.0 . . ?
C180 C181 H181 126.0 . . ?
Fe28 C181 H181 127.2 . . ?
C181 C182 C183 108.0 . . ?
C181 C182 Fe28 70.1(5) . . ?
C183 C182 Fe28 68.4(5) . . ?
C181 C182 H182 126.0 . . ?
C183 C182 H182 126.0 . . ?
Fe28 C182 H182 127.1 . . ?
C179 C183 C182 108.0 . . ?
C179 C183 Fe28 68.7(5) . . ?
C182 C183 Fe28 71.2(5) . . ?
C179 C183 H183 126.0 . . ?
C182 C183 H183 126.0 . . ?
Fe28 C183 H183 125.6 . . ?
C188 C184 C185 108.0 . . ?
C188 C184 Fe28 71.3(5) . . ?
C185 C184 Fe28 68.2(5) . . ?
C188 C184 H184 126.0 . . ?
C185 C184 H184 126.0 . . ?
Fe28 C184 H184 126.1 . . ?
C184 C185 C186 108.0 . . ?
C184 C185 Fe28 71.2(5) . . ?
C186 C185 Fe28 69.8(5) . . ?
C184 C185 H185 126.0 . . ?
C186 C185 H185 126.0 . . ?
Fe28 C185 H185 124.6 . . ?
C187 C186 C185 108.0 . . ?
C187 C186 Fe28 71.5(5) . . ?
C185 C186 Fe28 69.2(5) . . ?
C187 C186 H186 126.0 . . ?
C185 C186 H186 126.0 . . ?
Fe28 C186 H186 124.9 . . ?
C186 C187 C188 108.0 . . ?
C186 C187 Fe28 68.1(5) . . ?
C188 C187 Fe28 70.8(5) . . ?
C186 C187 H187 126.0 . . ?
C188 C187 H187 126.0 . . ?
Fe28 C187 H187 126.6 . . ?
C184 C188 C187 108.0 . . ?
C184 C188 Fe28 68.8(5) . . ?
C187 C188 Fe28 69.4(5) . . ?
C184 C188 H188 126.0 . . ?
C187 C188 H188 126.0 . . ?
Fe28 C188 H188 127.4 . . ?
O38 C189 O39 124.2(15) . . ?
O38 C189 C190 118.2(15) . . ?
O39 C189 C190 117.2(14) . . ?
C194 C190 C191 111.8(15) . . ?
C194 C190 C189 126.1(15) . . ?
C191 C190 C189 121.5(15) . . ?
C194 C190 Fe29 71.5(10) . . ?
C191 C190 Fe29 69.9(10) . . ?
C189 C190 Fe29 118.5(13) . . ?
C192 C191 C190 103.1(15) . . ?
C192 C191 Fe29 69.7(10) . . ?
C190 C191 Fe29 68.0(10) . . ?
C192 C191 H191 128.5 . . ?
C190 C191 H191 128.5 . . ?
Fe29 C191 H191 125.4 . . ?
C193 C192 C191 111.5(17) . . ?
C193 C192 Fe29 72.1(11) . . ?
C191 C192 Fe29 70.0(11) . . ?
C193 C192 H192 124.2 . . ?
C191 C192 H192 124.3 . . ?
Fe29 C192 H192 125.2 . . ?
C192 C193 C194 110.1(17) . . ?
C192 C193 Fe29 68.3(11) . . ?
C194 C193 Fe29 69.4(11) . . ?
C192 C193 H193 125.0 . . ?
C194 C193 H193 124.9 . . ?
Fe29 C193 H193 128.9 . . ?
C193 C194 C190 103.5(15) . . ?
C193 C194 Fe29 70.6(11) . . ?
C190 C194 Fe29 67.3(10) . . ?
C193 C194 H194 128.2 . . ?
C190 C194 H194 128.2 . . ?
Fe29 C194 H194 125.5 . . ?
C199 C195 C196 109.0(18) . . ?
C199 C195 Fe29 69.1(12) . . ?
C196 C195 Fe29 69.6(11) . . ?
C199 C195 H195 125.5 . . ?
C196 C195 H195 125.5 . . ?
Fe29 C195 H195 127.4 . . ?
C197 C196 C195 107.6(17) . . ?
C197 C196 Fe29 69.0(12) . . ?
C195 C196 Fe29 69.0(11) . . ?
C197 C196 H196 126.2 . . ?
C195 C196 H196 126.2 . . ?
Fe29 C196 H196 127.4 . . ?
C196 C197 C198 106.3(17) . . ?
C196 C197 Fe29 71.6(12) . . ?
C198 C197 Fe29 68.7(11) . . ?
C196 C197 H197 126.9 . . ?
C198 C197 H197 126.9 . . ?
Fe29 C197 H197 124.4 . . ?
C199 C198 C197 108.5(18) . . ?
C199 C198 Fe29 69.9(11) . . ?
C197 C198 Fe29 68.4(10) . . ?
C199 C198 H198 125.7 . . ?
C197 C198 H198 125.8 . . ?
Fe29 C198 H198 127.5 . . ?
C198 C199 C195 108.5(17) . . ?
C198 C199 Fe29 70.4(11) . . ?
C195 C199 Fe29 71.4(11) . . ?
C198 C199 H199 125.8 . . ?
C195 C199 H199 125.7 . . ?
Fe29 C199 H199 123.9 . . ?
C203 C202 C20I 118(2) . . ?
C203 C202 H20A 107.8 . . ?
C20I C202 H20A 107.8 . . ?
C203 C202 H20B 107.7 . . ?
C20I C202 H20B 107.8 . . ?
H20A C202 H20B 107.1 . . ?
C202 C203 H20C 109.6 . . ?
C202 C203 H20D 109.4 . . ?
H20C C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
H20C C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
C206 C205 C304 109.8(17) . . ?
C206 C205 H20F 109.7 . . ?
C304 C205 H20F 109.7 . . ?
C206 C205 H20G 109.7 . . ?
C304 C205 H20G 109.7 . . ?
H20F C205 H20G 108.2 . . ?
C205 C206 C207 111.3(18) . . ?
C205 C206 H20H 109.4 . . ?
C207 C206 H20H 109.4 . . ?
C205 C206 H20I 109.3 . . ?
C207 C206 H20I 109.3 . . ?
H20H C206 H20I 108.0 . . ?
C206 C207 H20J 109.5 . . ?
C206 C207 H20K 109.5 . . ?
H20J C207 H20K 109.5 . . ?
C206 C207 H20L 109.4 . . ?
H20J C207 H20L 109.5 . . ?
H20K C207 H20L 109.5 . . ?
C210 C208 N1 116(2) . . ?
C210 C208 H20M 108.3 . . ?
N1 C208 H20M 108.4 . . ?
C210 C208 H20N 108.4 . . ?
N1 C208 H20N 108.4 . . ?
H20M C208 H20N 107.4 . . ?
C311 C209 H20O 109.4 . . ?
C311 C209 H20P 109.0 . . ?
H20O C209 H20P 109.5 . . ?
C311 C209 H20Q 110.0 . . ?
H20O C209 H20Q 109.5 . . ?
H20P C209 H20Q 109.5 . . ?
C208 C210 C311 105(2) . . ?
C208 C210 H21A 110.7 . . ?
C311 C210 H21A 110.7 . . ?
C208 C210 H21B 110.6 . . ?
C311 C210 H21B 110.6 . . ?
H21A C210 H21B 108.8 . . ?
C213 C212 N1 115.9(19) . . ?
C213 C212 H21C 108.3 . . ?
N1 C212 H21C 108.3 . . ?
C213 C212 H21D 108.3 . . ?
N1 C212 H21D 108.4 . . ?
H21C C212 H21D 107.4 . . ?
C212 C213 C214 114(2) . . ?
C212 C213 H21E 108.8 . . ?
C214 C213 H21E 108.8 . . ?
C212 C213 H21F 108.8 . . ?
C214 C213 H21F 108.9 . . ?
H21E C213 H21F 107.7 . . ?
C213 C214 C315 113(2) . . ?
C213 C214 H21G 109.0 . . ?
C315 C214 H21G 109.0 . . ?
C213 C214 H21H 109.0 . . ?
C315 C214 H21H 109.0 . . ?
H21G C214 H21H 107.8 . . ?
C233 C232 N3 111.4(17) . . ?
C233 C232 H23A 109.4 . . ?
N3 C232 H23A 109.3 . . ?
C233 C232 H23B 109.4 . . ?
N3 C232 H23B 109.3 . . ?
H23A C232 H23B 108.0 . . ?
C232 C233 C334 105.3(18) . . ?
C232 C233 H23C 110.7 . . ?
C334 C233 H23C 110.7 . . ?
C232 C233 H23D 110.7 . . ?
C334 C233 H23D 110.7 . . ?
H23C C233 H23D 108.8 . . ?
C337 C236 N3 114.3(17) . . ?
C337 C236 H23E 108.6 . . ?
N3 C236 H23E 108.7 . . ?
C337 C236 H23F 108.7 . . ?
N3 C236 H23F 108.7 . . ?
H23E C236 H23F 107.6 . . ?
C239 C238 C337 114(2) . . ?
C239 C238 H23G 108.7 . . ?
C337 C238 H23G 108.7 . . ?
C239 C238 H23H 108.7 . . ?
C337 C238 H23H 108.7 . . ?
H23G C238 H23H 107.6 . . ?
C238 C239 H23I 109.5 . . ?
C238 C239 H23J 109.5 . . ?
H23I C239 H23J 109.5 . . ?
C238 C239 H23K 109.5 . . ?
H23I C239 H23K 109.5 . . ?
H23J C239 H23K 109.5 . . ?
N3 C240 C341 119.8(17) . . ?
N3 C240 H24A 107.4 . . ?
C341 C240 H24A 107.3 . . ?
N3 C240 H24B 107.4 . . ?
C341 C240 H24B 107.4 . . ?
H24A C240 H24B 106.9 . . ?
C341 C242 C243 113.7(18) . . ?
C341 C242 H24C 108.8 . . ?
C243 C242 H24C 108.9 . . ?
C341 C242 H24D 108.9 . . ?
C243 C242 H24D 108.8 . . ?
H24C C242 H24D 107.7 . . ?
C242 C243 H24E 109.4 . . ?
C242 C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C242 C243 H24G 109.4 . . ?
H24E C243 H24G 109.5 . . ?
H24F C243 H24G 109.5 . . ?
C245 C244 N3 113.6(16) . . ?
C245 C244 H24H 108.8 . . ?
N3 C244 H24H 108.8 . . ?
C245 C244 H24I 108.9 . . ?
N3 C244 H24I 108.9 . . ?
H24H C244 H24I 107.7 . . ?
C244 C245 C246 111.1(17) . . ?
C244 C245 H24J 109.4 . . ?
C246 C245 H24J 109.4 . . ?
C244 C245 H24K 109.4 . . ?
C246 C245 H24K 109.4 . . ?
H24J C245 H24K 108.0 . . ?
C245 C246 C247 114.5(18) . . ?
C245 C246 H24L 108.6 . . ?
C247 C246 H24L 108.6 . . ?
C245 C246 H24M 108.6 . . ?
C247 C246 H24M 108.6 . . ?
H24L C246 H24M 107.6 . . ?
C246 C247 H24N 109.5 . . ?
C246 C247 H24O 109.5 . . ?
H24N C247 H24O 109.5 . . ?
C246 C247 H24P 109.5 . . ?
H24N C247 H24P 109.5 . . ?
H24O C247 H24P 109.5 . . ?
C205 C304 N1 116.0(17) . . ?
C205 C304 H30A 108.3 . . ?
N1 C304 H30A 108.3 . . ?
C205 C304 H30B 108.3 . . ?
N1 C304 H30B 108.3 . . ?
H30A C304 H30B 107.4 . . ?
C209 C311 C210 118(2) . . ?
C209 C311 H31A 108.3 . . ?
C210 C311 H31A 107.8 . . ?
C209 C311 H31B 107.3 . . ?
C210 C311 H31B 107.8 . . ?
H31A C311 H31B 107.1 . . ?
C214 C315 H31C 109.4 . . ?
C214 C315 H31D 109.5 . . ?
H31C C315 H31D 109.5 . . ?
C214 C315 H31E 109.5 . . ?
H31C C315 H31E 109.5 . . ?
H31D C315 H31E 109.5 . . ?
C233 C334 C335 119(2) . . ?
C233 C334 H33A 107.7 . . ?
C335 C334 H33A 107.5 . . ?
C233 C334 H33B 107.7 . . ?
C335 C334 H33B 107.8 . . ?
H33A C334 H33B 107.1 . . ?
C334 C335 H33C 109.5 . . ?
C334 C335 H33D 109.3 . . ?
H33C C335 H33D 109.5 . . ?
C334 C335 H33E 109.6 . . ?
H33C C335 H33E 109.5 . . ?
H33D C335 H33E 109.5 . . ?
C236 C337 C238 111.0(19) . . ?
C236 C337 H33F 109.4 . . ?
C238 C337 H33F 109.5 . . ?
C236 C337 H33G 109.4 . . ?
C238 C337 H33G 109.4 . . ?
H33F C337 H33G 108.0 . . ?
C240 C341 C242 107.4(17) . . ?
C240 C341 H34A 110.2 . . ?
C242 C341 H34A 110.2 . . ?
C240 C341 H34B 110.3 . . ?
C242 C341 H34B 110.3 . . ?
H34A C341 H34B 108.5 . . ?
Gd3 O1 Gd2 109.0(4) . . ?
Gd3 O1 Gd1 108.2(4) . . ?
Gd2 O1 Gd1 107.9(4) . . ?
Gd3 O1 H1 110.5 . . ?
Gd2 O1 H1 110.5 . . ?
Gd1 O1 H1 110.5 . . ?
C1 O2 Gd1 89.1(10) . . ?
C1 O3 Gd1 90.8(10) . . ?
C12 O4 Gd1 95.5(9) . . ?
C12 O5 Gd3 163.9(10) . . ?
C12 O5 Gd1 90.2(9) . . ?
Gd3 O5 Gd1 104.8(4) . . ?
C23 O6 Gd3 91.8(11) . . ?
C23 O7 Gd3 91.7(9) . . ?
C34 O8 Gd3 140.1(11) . . ?
C34 O9 Gd2 125.3(11) . . ?
C45 O10 Gd2 93.9(10) . . ?
C45 O11 Gd2 92.7(11) . . ?
C56 O12 Gd1 137.5(11) . . ?
C56 O13 Gd3 131.8(11) . . ?
C67 O14 Gd1 127.1(11) . . ?
C67 O15 Gd2 140.4(12) . . ?
C78 O16 Gd1 155.3(10) . . ?
C78 O16 Gd2 91.5(9) . . ?
Gd1 O16 Gd2 105.1(4) . . ?
C78 O17 Gd2 96.4(10) . . ?
C89 O18 Gd2 164.0(13) . . ?
C89 O18 Gd3 89.5(11) . . ?
Gd2 O18 Gd3 101.4(4) . . ?
C89 O19 Gd3 97.5(10) . . ?
Gd4 O21 Gd5 109.5(4) . . ?
Gd4 O21 Gd6 106.8(4) . . ?
Gd5 O21 Gd6 109.4(4) . . ?
Gd4 O21 H21I 110.4 . . ?
Gd5 O21 H21I 110.4 . . ?
Gd6 O21 H21I 110.4 . . ?
C101 O22 Gd4 92.5(11) . . ?
C101 O23 Gd4 89.9(10) . . ?
C112 O24 Gd4 93.7(10) . . ?
C112 O25 Gd6 157.4(11) . . ?
C112 O25 Gd4 89.6(9) . . ?
Gd6 O25 Gd4 103.2(4) . . ?
C123 O26 Gd6 92.0(8) . . ?
C123 O27 Gd6 91.4(9) . . ?
C134 O28 Gd6 138.1(12) . . ?
C134 O29 Gd5 131.1(10) . . ?
C145 O30 Gd5 91.4(11) . . ?
C145 O31 Gd5 91.3(9) . . ?
C156 O32 Gd4 144.7(11) . . ?
C156 O33 Gd6 115.8(11) . . ?
C167 O34 Gd4 129.9(10) . . ?
C167 O35 Gd5 138.3(10) . . ?
C178 O36 Gd4 161.9(13) . . ?
C178 O36 Gd5 92.8(11) . . ?
Gd4 O36 Gd5 103.3(4) . . ?
C178 O37 Gd5 99.9(11) . . ?
C189 O38 Gd5 164.2(10) . . ?
C189 O38 Gd6 87.7(10) . . ?
Gd5 O38 Gd6 104.8(4) . . ?
C189 O39 Gd6 95.0(9) . . ?
C9 Fe1 C10 41.4(2) . . ?
C9 Fe1 C6 169.0(6) . . ?
C10 Fe1 C6 148.7(5) . . ?
C9 Fe1 C2 148.5(6) . . ?
C10 Fe1 C2 116.2(5) . . ?
C6 Fe1 C2 40.9(2) . . ?
C9 Fe1 C8 41.2(2) . . ?
C10 Fe1 C8 69.3(3) . . ?
C6 Fe1 C8 130.1(6) . . ?
C2 Fe1 C8 169.7(6) . . ?
C9 Fe1 C11 69.2(3) . . ?
C10 Fe1 C11 41.0(2) . . ?
C6 Fe1 C11 116.3(5) . . ?
C2 Fe1 C11 109.2(4) . . ?
C8 Fe1 C11 68.7(3) . . ?
C9 Fe1 C5 129.8(5) . . ?
C10 Fe1 C5 169.6(6) . . ?
C6 Fe1 C5 40.7(2) . . ?
C2 Fe1 C5 68.6(3) . . ?
C8 Fe1 C5 107.5(4) . . ?
C11 Fe1 C5 148.1(6) . . ?
C9 Fe1 C3 115.6(5) . . ?
C10 Fe1 C3 108.7(5) . . ?
C6 Fe1 C3 68.7(3) . . ?
C2 Fe1 C3 40.9(2) . . ?
C8 Fe1 C3 147.9(5) . . ?
C11 Fe1 C3 131.8(5) . . ?
C5 Fe1 C3 68.4(3) . . ?
C9 Fe1 C4 107.6(5) . . ?
C10 Fe1 C4 130.9(6) . . ?
C6 Fe1 C4 68.5(3) . . ?
C2 Fe1 C4 68.6(3) . . ?
C8 Fe1 C4 115.2(4) . . ?
C11 Fe1 C4 170.6(6) . . ?
C5 Fe1 C4 40.6(2) . . ?
C3 Fe1 C4 40.7(2) . . ?
C9 Fe1 C7 69.0(2) . . ?
C10 Fe1 C7 68.8(3) . . ?
C6 Fe1 C7 108.5(5) . . ?
C2 Fe1 C7 131.3(5) . . ?
C8 Fe1 C7 40.7(2) . . ?
C11 Fe1 C7 40.6(2) . . ?
C5 Fe1 C7 115.7(5) . . ?
C3 Fe1 C7 170.7(5) . . ?
C4 Fe1 C7 147.6(5) . . ?
C13 Fe2 C22 121.7(5) . . ?
C13 Fe2 C14 41.2(2) . . ?
C22 Fe2 C14 159.0(5) . . ?
C13 Fe2 C17 41.1(2) . . ?
C22 Fe2 C17 105.6(4) . . ?
C14 Fe2 C17 69.1(3) . . ?
C13 Fe2 C18 107.1(4) . . ?
C22 Fe2 C18 41.2(2) . . ?
C14 Fe2 C18 123.3(5) . . ?
C17 Fe2 C18 122.1(5) . . ?
C13 Fe2 C21 157.7(5) . . ?
C22 Fe2 C21 41.0(2) . . ?
C14 Fe2 C21 159.1(5) . . ?
C17 Fe2 C21 121.0(5) . . ?
C18 Fe2 C21 69.0(3) . . ?
C13 Fe2 C19 123.7(5) . . ?
C22 Fe2 C19 69.0(3) . . ?
C14 Fe2 C19 108.5(4) . . ?
C17 Fe2 C19 159.5(5) . . ?
C18 Fe2 C19 41.0(2) . . ?
C21 Fe2 C19 68.6(3) . . ?
C13 Fe2 C15 69.0(3) . . ?
C22 Fe2 C15 157.8(5) . . ?
C14 Fe2 C15 40.9(2) . . ?
C17 Fe2 C15 68.7(3) . . ?
C18 Fe2 C15 159.9(5) . . ?
C21 Fe2 C15 122.2(5) . . ?
C19 Fe2 C15 123.6(5) . . ?
C13 Fe2 C16 68.9(3) . . ?
C22 Fe2 C16 121.2(5) . . ?
C14 Fe2 C16 68.8(3) . . ?
C17 Fe2 C16 40.8(2) . . ?
C18 Fe2 C16 158.1(5) . . ?
C21 Fe2 C16 106.1(4) . . ?
C19 Fe2 C16 159.0(5) . . ?
C15 Fe2 C16 40.7(2) . . ?
C13 Fe2 C20 160.2(5) . . ?
C22 Fe2 C20 68.8(3) . . ?
C14 Fe2 C20 123.7(5) . . ?
C17 Fe2 C20 157.6(5) . . ?
C18 Fe2 C20 68.8(3) . . ?
C21 Fe2 C20 40.7(2) . . ?
C19 Fe2 C20 40.7(2) . . ?
C15 Fe2 C20 107.9(4) . . ?
C16 Fe2 C20 122.3(5) . . ?
C26 Fe3 C25 41.1(3) . . ?
C26 Fe3 C27 40.9(3) . . ?
C25 Fe3 C27 68.7(3) . . ?
C26 Fe3 C29 149.7(7) . . ?
C25 Fe3 C29 165.7(6) . . ?
C27 Fe3 C29 114.8(7) . . ?
C26 Fe3 C24 68.6(3) . . ?
C25 Fe3 C24 40.7(2) . . ?
C27 Fe3 C24 68.0(3) . . ?
C29 Fe3 C24 126.2(6) . . ?
C26 Fe3 C30 119.2(5) . . ?
C25 Fe3 C30 153.7(6) . . ?
C27 Fe3 C30 108.1(6) . . ?
C29 Fe3 C30 40.3(3) . . ?
C24 Fe3 C30 164.4(8) . . ?
C26 Fe3 C33 170.0(8) . . ?
C25 Fe3 C33 129.8(7) . . ?
C27 Fe3 C33 146.9(8) . . ?
C29 Fe3 C33 40.2(3) . . ?
C24 Fe3 C33 106.9(5) . . ?
C30 Fe3 C33 67.6(3) . . ?
C26 Fe3 C28 68.3(3) . . ?
C25 Fe3 C28 68.2(3) . . ?
C27 Fe3 C28 40.3(3) . . ?
C29 Fe3 C28 104.9(6) . . ?
C24 Fe3 C28 40.2(2) . . ?
C30 Fe3 C28 127.3(7) . . ?
C33 Fe3 C28 114.4(6) . . ?
C26 Fe3 C31 112.3(5) . . ?
C25 Fe3 C31 121.6(7) . . ?
C27 Fe3 C31 131.6(6) . . ?
C29 Fe3 C31 67.5(3) . . ?
C24 Fe3 C31 152.9(8) . . ?
C30 Fe3 C31 40.2(2) . . ?
C33 Fe3 C31 67.4(3) . . ?
C28 Fe3 C31 166.9(8) . . ?
C26 Fe3 C32 133.3(7) . . ?
C25 Fe3 C32 111.5(6) . . ?
C27 Fe3 C32 170.9(7) . . ?
C29 Fe3 C32 67.5(3) . . ?
C24 Fe3 C32 118.4(6) . . ?
C30 Fe3 C32 67.4(3) . . ?
C33 Fe3 C32 40.0(2) . . ?
C28 Fe3 C32 148.7(6) . . ?
C31 Fe3 C32 40.0(3) . . ?
C43 Fe4 C42 41.7(2) . . ?
C43 Fe4 C44 41.4(2) . . ?
C42 Fe4 C44 69.6(3) . . ?
C43 Fe4 C41 69.6(3) . . ?
C42 Fe4 C41 41.3(2) . . ?
C44 Fe4 C41 68.9(3) . . ?
C43 Fe4 C35 161.7(5) . . ?
C42 Fe4 C35 154.4(5) . . ?
C44 Fe4 C35 123.4(4) . . ?
C41 Fe4 C35 118.5(5) . . ?
C43 Fe4 C36 156.9(5) . . ?
C42 Fe4 C36 119.9(5) . . ?
C44 Fe4 C36 159.7(5) . . ?
C41 Fe4 C36 105.6(4) . . ?
C35 Fe4 C36 40.6(2) . . ?
C43 Fe4 C40 69.2(3) . . ?
C42 Fe4 C40 69.2(3) . . ?
C44 Fe4 C40 40.8(2) . . ?
C41 Fe4 C40 40.7(2) . . ?
C35 Fe4 C40 105.4(4) . . ?
C36 Fe4 C40 122.6(5) . . ?
C43 Fe4 C39 125.9(5) . . ?
C42 Fe4 C39 163.7(5) . . ?
C44 Fe4 C39 107.9(4) . . ?
C41 Fe4 C39 154.2(5) . . ?
C35 Fe4 C39 40.5(2) . . ?
C36 Fe4 C39 68.1(3) . . ?
C40 Fe4 C39 120.2(4) . . ?
C43 Fe4 C37 122.6(4) . . ?
C42 Fe4 C37 108.2(4) . . ?
C44 Fe4 C37 158.3(5) . . ?
C41 Fe4 C37 124.5(5) . . ?
C35 Fe4 C37 68.1(3) . . ?
C36 Fe4 C37 40.5(2) . . ?
C40 Fe4 C37 160.3(5) . . ?
C39 Fe4 C37 67.8(3) . . ?
C43 Fe4 C38 109.6(4) . . ?
C42 Fe4 C38 126.6(5) . . ?
C44 Fe4 C38 122.7(5) . . ?
C41 Fe4 C38 162.5(5) . . ?
C35 Fe4 C38 67.9(3) . . ?
C36 Fe4 C38 67.9(3) . . ?
C40 Fe4 C38 156.5(5) . . ?
C39 Fe4 C38 40.3(2) . . ?
C37 Fe4 C38 40.2(2) . . ?
C46 Fe5 C47 41.3(2) . . ?
C46 Fe5 C52 124.6(6) . . ?
C47 Fe5 C52 106.4(5) . . ?
C46 Fe5 C51 107.2(5) . . ?
C47 Fe5 C51 120.0(5) . . ?
C52 Fe5 C51 41.1(2) . . ?
C46 Fe5 C50 41.1(2) . . ?
C47 Fe5 C50 69.2(2) . . ?
C52 Fe5 C50 162.6(7) . . ?
C51 Fe5 C50 125.4(6) . . ?
C46 Fe5 C48 69.2(2) . . ?
C47 Fe5 C48 41.1(2) . . ?
C52 Fe5 C48 119.6(6) . . ?
C51 Fe5 C48 155.3(7) . . ?
C50 Fe5 C48 68.8(2) . . ?
C46 Fe5 C53 162.1(7) . . ?
C47 Fe5 C53 124.4(6) . . ?
C52 Fe5 C53 40.9(2) . . ?
C51 Fe5 C53 68.7(3) . . ?
C50 Fe5 C53 155.4(7) . . ?
C48 Fe5 C53 106.9(5) . . ?
C46 Fe5 C49 69.0(2) . . ?
C47 Fe5 C49 68.9(2) . . ?
C52 Fe5 C49 155.0(7) . . ?
C51 Fe5 C49 162.7(7) . . ?
C50 Fe5 C49 40.8(2) . . ?
C48 Fe5 C49 40.7(2) . . ?
C53 Fe5 C49 120.2(5) . . ?
C46 Fe5 C55 120.8(5) . . ?
C47 Fe5 C55 155.8(6) . . ?
C52 Fe5 C55 68.6(2) . . ?
C51 Fe5 C55 40.7(2) . . ?
C50 Fe5 C55 108.1(5) . . ?
C48 Fe5 C55 162.2(7) . . ?
C53 Fe5 C55 68.2(2) . . ?
C49 Fe5 C55 125.7(6) . . ?
C46 Fe5 C54 155.9(7) . . ?
C47 Fe5 C54 161.8(7) . . ?
C52 Fe5 C54 68.4(2) . . ?
C51 Fe5 C54 68.3(2) . . ?
C50 Fe5 C54 120.9(6) . . ?
C48 Fe5 C54 125.1(6) . . ?
C53 Fe5 C54 40.4(2) . . ?
C49 Fe5 C54 108.0(5) . . ?
C55 Fe5 C54 40.3(2) . . ?
C147 Fe5C C146 39.7(3) . . ?
C147 Fe5C C148 39.2(3) . . ?
C146 Fe5C C148 65.2(4) . . ?
C147 Fe5C C514 159.3(15) . . ?
C146 Fe5C C514 125.3(15) . . ?
C148 Fe5C C514 160.6(13) . . ?
C147 Fe5C C510 123.3(12) . . ?
C146 Fe5C C510 106.5(12) . . ?
C148 Fe5C C510 160.7(14) . . ?
C514 Fe5C C510 38.4(7) . . ?
C147 Fe5C C150 64.8(4) . . ?
C146 Fe5C C150 38.4(3) . . ?
C148 Fe5C C150 63.5(4) . . ?
C514 Fe5C C150 113.1(12) . . ?
C510 Fe5C C150 121.7(13) . . ?
C147 Fe5C C149 64.3(4) . . ?
C146 Fe5C C149 63.8(4) . . ?
C148 Fe5C C149 37.6(3) . . ?
C514 Fe5C C149 127.8(12) . . ?
C510 Fe5C C149 156.4(14) . . ?
C150 Fe5C C149 37.2(3) . . ?
C147 Fe5C C513 158.0(16) . . ?
C146 Fe5C C513 161.8(16) . . ?
C148 Fe5C C513 130.3(13) . . ?
C514 Fe5C C513 36.9(3) . . ?
C510 Fe5C C513 61.8(5) . . ?
C150 Fe5C C513 133.6(13) . . ?
C149 Fe5C C513 120.9(10) . . ?
C147 Fe5C C511 110.0(11) . . ?
C146 Fe5C C511 120.3(11) . . ?
C148 Fe5C C511 130.4(13) . . ?
C514 Fe5C C511 61.8(5) . . ?
C510 Fe5C C511 36.9(3) . . ?
C150 Fe5C C511 153.2(14) . . ?
C149 Fe5C C511 166.8(15) . . ?
C513 Fe5C C511 59.7(2) . . ?
C147 Fe5C C512 125.1(13) . . ?
C146 Fe5C C512 153.4(13) . . ?
C148 Fe5C C512 118.9(13) . . ?
C514 Fe5C C512 60.4(2) . . ?
C510 Fe5C C512 60.3(2) . . ?
C150 Fe5C C512 168.1(13) . . ?
C149 Fe5C C512 137.2(12) . . ?
C513 Fe5C C512 35.1(2) . . ?
C511 Fe5C C512 35.1(2) . . ?
C61 Fe6 C57 41.3(2) . . ?
C61 Fe6 C60 41.0(2) . . ?
C57 Fe6 C60 69.1(3) . . ?
C61 Fe6 C58 69.1(3) . . ?
C57 Fe6 C58 41.1(2) . . ?
C60 Fe6 C58 68.6(3) . . ?
C61 Fe6 C63 158.3(6) . . ?
C57 Fe6 C63 159.6(5) . . ?
C60 Fe6 C63 123.0(5) . . ?
C58 Fe6 C63 123.8(5) . . ?
C61 Fe6 C64 121.8(5) . . ?
C57 Fe6 C64 157.5(5) . . ?
C60 Fe6 C64 108.0(5) . . ?
C58 Fe6 C64 160.4(6) . . ?
C63 Fe6 C64 40.7(2) . . ?
C61 Fe6 C59 68.7(3) . . ?
C57 Fe6 C59 68.8(3) . . ?
C60 Fe6 C59 40.5(2) . . ?
C58 Fe6 C59 40.6(2) . . ?
C63 Fe6 C59 108.6(5) . . ?
C64 Fe6 C59 124.3(5) . . ?
C61 Fe6 C62 159.1(6) . . ?
C57 Fe6 C62 122.7(5) . . ?
C60 Fe6 C62 158.8(6) . . ?
C58 Fe6 C62 107.7(5) . . ?
C63 Fe6 C62 40.5(2) . . ?
C64 Fe6 C62 68.1(3) . . ?
C59 Fe6 C62 123.2(5) . . ?
C61 Fe6 C65 106.7(5) . . ?
C57 Fe6 C65 121.2(5) . . ?
C60 Fe6 C65 123.6(5) . . ?
C58 Fe6 C65 157.5(6) . . ?
C63 Fe6 C65 68.1(3) . . ?
C64 Fe6 C65 40.6(2) . . ?
C59 Fe6 C65 160.3(6) . . ?
C62 Fe6 C65 67.8(3) . . ?
C61 Fe6 C66 122.7(5) . . ?
C57 Fe6 C66 106.6(5) . . ?
C60 Fe6 C66 159.5(6) . . ?
C58 Fe6 C66 122.1(5) . . ?
C63 Fe6 C66 67.9(3) . . ?
C64 Fe6 C66 68.0(3) . . ?
C59 Fe6 C66 158.3(6) . . ?
C62 Fe6 C66 40.2(2) . . ?
C65 Fe6 C66 40.3(2) . . ?
C69 Fe7 C68 41.27(17) . . ?
C69 Fe7 C70 40.94(17) . . ?
C68 Fe7 C70 68.8(2) . . ?
C69 Fe7 C75 164.1(5) . . ?
C68 Fe7 C75 126.6(4) . . ?
C70 Fe7 C75 154.0(5) . . ?
C69 Fe7 C74 153.5(5) . . ?
C68 Fe7 C74 164.3(5) . . ?
C70 Fe7 C74 119.6(4) . . ?
C75 Fe7 C74 40.40(17) . . ?
C69 Fe7 C76 126.3(5) . . ?
C68 Fe7 C76 107.6(4) . . ?
C70 Fe7 C76 164.1(5) . . ?
C75 Fe7 C76 40.38(17) . . ?
C74 Fe7 C76 67.9(2) . . ?
C69 Fe7 C73 118.9(4) . . ?
C68 Fe7 C73 153.6(5) . . ?
C70 Fe7 C73 107.9(4) . . ?
C75 Fe7 C73 67.95(19) . . ?
C74 Fe7 C73 40.43(17) . . ?
C76 Fe7 C73 68.0(2) . . ?
C69 Fe7 C77 107.2(4) . . ?
C68 Fe7 C77 119.1(4) . . ?
C70 Fe7 C77 126.6(5) . . ?
C75 Fe7 C77 67.9(2) . . ?
C74 Fe7 C77 67.97(19) . . ?
C76 Fe7 C77 40.40(17) . . ?
C73 Fe7 C77 40.43(17) . . ?
C69 Fe7 C72 68.8(2) . . ?
C68 Fe7 C72 40.80(17) . . ?
C70 Fe7 C72 68.1(2) . . ?
C75 Fe7 C72 108.5(4) . . ?
C74 Fe7 C72 127.1(5) . . ?
C76 Fe7 C72 120.0(4) . . ?
C73 Fe7 C72 164.3(5) . . ?
C77 Fe7 C72 154.0(5) . . ?
C69 Fe7 C71 68.4(2) . . ?
C68 Fe7 C71 68.33(19) . . ?
C70 Fe7 C71 40.31(17) . . ?
C75 Fe7 C71 120.3(4) . . ?
C74 Fe7 C71 108.7(4) . . ?
C76 Fe7 C71 154.3(5) . . ?
C73 Fe7 C71 127.1(4) . . ?
C77 Fe7 C71 164.2(5) . . ?
C72 Fe7 C71 40.23(16) . . ?
C83 Fe8 C86 149.1(6) . . ?
C83 Fe8 C85 168.9(6) . . ?
C86 Fe8 C85 40.9(2) . . ?
C83 Fe8 C87 116.4(5) . . ?
C86 Fe8 C87 40.8(2) . . ?
C85 Fe8 C87 68.6(3) . . ?
C83 Fe8 C82 40.9(2) . . ?
C86 Fe8 C82 116.7(5) . . ?
C85 Fe8 C82 149.1(6) . . ?
C87 Fe8 C82 109.1(5) . . ?
C83 Fe8 C79 40.8(2) . . ?
C86 Fe8 C79 169.0(6) . . ?
C85 Fe8 C79 130.1(5) . . ?
C87 Fe8 C79 148.9(6) . . ?
C82 Fe8 C79 68.3(3) . . ?
C83 Fe8 C84 130.2(5) . . ?
C86 Fe8 C84 68.5(3) . . ?
C85 Fe8 C84 40.6(2) . . ?
C87 Fe8 C84 68.2(3) . . ?
C82 Fe8 C84 169.4(6) . . ?
C79 Fe8 C84 108.4(5) . . ?
C83 Fe8 C88 108.5(5) . . ?
C86 Fe8 C88 68.4(3) . . ?
C85 Fe8 C88 68.2(3) . . ?
C87 Fe8 C88 40.5(2) . . ?
C82 Fe8 C88 131.1(6) . . ?
C79 Fe8 C88 116.5(5) . . ?
C84 Fe8 C88 40.4(2) . . ?
C83 Fe8 C81 68.1(3) . . ?
C86 Fe8 C81 109.3(5) . . ?
C85 Fe8 C81 116.9(5) . . ?
C87 Fe8 C81 131.5(5) . . ?
C82 Fe8 C81 40.3(2) . . ?
C79 Fe8 C81 67.6(3) . . ?
C84 Fe8 C81 149.0(6) . . ?
C88 Fe8 C81 169.9(6) . . ?
C83 Fe8 C80 68.0(3) . . ?
C86 Fe8 C80 130.9(6) . . ?
C85 Fe8 C80 108.9(5) . . ?
C87 Fe8 C80 169.7(6) . . ?
C82 Fe8 C80 67.7(3) . . ?
C79 Fe8 C80 40.2(2) . . ?
C84 Fe8 C80 116.8(5) . . ?
C88 Fe8 C80 148.9(6) . . ?
C81 Fe8 C80 39.9(2) . . ?
C97 Fe9 C98 41.6(3) . . ?
C97 Fe9 C96 41.6(3) . . ?
C98 Fe9 C96 69.7(3) . . ?
C97 Fe9 C93 108.2(6) . . ?
C98 Fe9 C93 118.2(6) . . ?
C96 Fe9 C93 129.1(7) . . ?
C97 Fe9 C94 126.9(7) . . ?
C98 Fe9 C94 105.8(6) . . ?
C96 Fe9 C94 166.7(8) . . ?
C93 Fe9 C94 41.0(3) . . ?
C97 Fe9 C92 120.2(6) . . ?
C98 Fe9 C92 153.9(7) . . ?
C96 Fe9 C92 109.5(6) . . ?
C93 Fe9 C92 40.9(3) . . ?
C94 Fe9 C92 68.8(3) . . ?
C97 Fe9 C90 164.2(8) . . ?
C98 Fe9 C90 125.0(7) . . ?
C96 Fe9 C90 152.0(7) . . ?
C93 Fe9 C90 68.7(3) . . ?
C94 Fe9 C90 40.7(3) . . ?
C92 Fe9 C90 68.4(3) . . ?
C97 Fe9 C99 69.4(3) . . ?
C98 Fe9 C99 41.0(3) . . ?
C96 Fe9 C99 69.0(3) . . ?
C93 Fe9 C99 151.5(8) . . ?
C94 Fe9 C99 116.3(7) . . ?
C92 Fe9 C99 164.8(7) . . ?
C90 Fe9 C99 105.5(6) . . ?
C97 Fe9 C95 69.4(3) . . ?
C98 Fe9 C95 69.0(3) . . ?
C96 Fe9 C95 41.0(3) . . ?
C93 Fe9 C95 167.2(8) . . ?
C94 Fe9 C95 150.4(7) . . ?
C92 Fe9 C95 128.5(7) . . ?
C90 Fe9 C95 117.1(6) . . ?
C99 Fe9 C95 40.6(3) . . ?
C97 Fe9 C91 154.3(7) . . ?
C98 Fe9 C91 163.1(7) . . ?
C96 Fe9 C91 119.4(7) . . ?
C93 Fe9 C91 68.6(3) . . ?
C94 Fe9 C91 68.4(3) . . ?
C92 Fe9 C91 40.6(2) . . ?
C90 Fe9 C91 40.4(2) . . ?
C99 Fe9 C91 125.9(6) . . ?
C95 Fe9 C91 107.7(5) . . ?
C105 Fe21 C111 121.6(5) . . ?
C105 Fe21 C104 41.2(2) . . ?
C111 Fe21 C104 108.2(4) . . ?
C105 Fe21 C106 41.1(2) . . ?
C111 Fe21 C106 156.9(6) . . ?
C104 Fe21 C106 69.0(2) . . ?
C105 Fe21 C110 108.2(4) . . ?
C111 Fe21 C110 41.02(19) . . ?
C104 Fe21 C110 126.2(5) . . ?
C106 Fe21 C110 120.9(5) . . ?
C105 Fe21 C107 157.0(6) . . ?
C111 Fe21 C107 40.9(2) . . ?
C104 Fe21 C107 121.1(5) . . ?
C106 Fe21 C107 160.5(6) . . ?
C110 Fe21 C107 68.6(2) . . ?
C105 Fe21 C103 68.9(2) . . ?
C111 Fe21 C103 125.3(5) . . ?
C104 Fe21 C103 40.76(19) . . ?
C106 Fe21 C103 68.5(2) . . ?
C110 Fe21 C103 163.2(6) . . ?
C107 Fe21 C103 107.3(5) . . ?
C105 Fe21 C102 68.8(2) . . ?
C111 Fe21 C102 161.5(6) . . ?
C104 Fe21 C102 68.5(2) . . ?
C106 Fe21 C102 40.67(19) . . ?
C110 Fe21 C102 155.4(6) . . ?
C107 Fe21 C102 123.9(5) . . ?
C103 Fe21 C102 40.46(19) . . ?
C105 Fe21 C109 125.4(5) . . ?
C111 Fe21 C109 68.4(2) . . ?
C104 Fe21 C109 163.2(6) . . ?
C106 Fe21 C109 107.3(5) . . ?
C110 Fe21 C109 40.45(19) . . ?
C107 Fe21 C109 67.9(2) . . ?
C103 Fe21 C109 154.7(6) . . ?
C102 Fe21 C109 120.1(5) . . ?
C105 Fe21 C108 161.5(6) . . ?
C111 Fe21 C108 68.3(2) . . ?
C104 Fe21 C108 155.6(6) . . ?
C106 Fe21 C108 124.0(5) . . ?
C110 Fe21 C108 67.9(2) . . ?
C107 Fe21 C108 40.31(19) . . ?
C103 Fe21 C108 120.2(5) . . ?
C102 Fe21 C108 106.8(4) . . ?
C109 Fe21 C108 40.04(18) . . ?
C113 Fe22 C114 41.1(2) . . ?
C113 Fe22 C120 142.1(6) . . ?
C114 Fe22 C120 176.3(5) . . ?
C113 Fe22 C117 40.8(2) . . ?
C114 Fe22 C117 68.5(3) . . ?
C120 Fe22 C117 112.8(5) . . ?
C113 Fe22 C121 175.9(6) . . ?
C114 Fe22 C121 136.2(6) . . ?
C120 Fe22 C121 40.8(2) . . ?
C117 Fe22 C121 143.2(6) . . ?
C113 Fe22 C119 112.5(5) . . ?
C114 Fe22 C119 142.6(5) . . ?
C120 Fe22 C119 40.8(2) . . ?
C117 Fe22 C119 110.0(5) . . ?
C121 Fe22 C119 68.1(3) . . ?
C113 Fe22 C115 68.4(3) . . ?
C114 Fe22 C115 40.6(2) . . ?
C120 Fe22 C115 136.2(5) . . ?
C117 Fe22 C115 67.8(3) . . ?
C121 Fe22 C115 111.4(5) . . ?
C119 Fe22 C115 175.9(6) . . ?
C113 Fe22 C116 68.1(3) . . ?
C114 Fe22 C116 68.0(3) . . ?
C120 Fe22 C116 110.6(5) . . ?
C117 Fe22 C116 40.2(2) . . ?
C121 Fe22 C116 114.5(5) . . ?
C119 Fe22 C116 136.1(5) . . ?
C115 Fe22 C116 40.0(2) . . ?
C113 Fe22 C122 136.1(5) . . ?
C114 Fe22 C122 111.3(5) . . ?
C120 Fe22 C122 67.7(3) . . ?
C117 Fe22 C122 175.4(5) . . ?
C121 Fe22 C122 40.0(2) . . ?
C119 Fe22 C122 67.2(3) . . ?
C115 Fe22 C122 115.2(5) . . ?
C116 Fe22 C122 144.4(5) . . ?
C113 Fe22 C118 110.5(5) . . ?
C114 Fe22 C118 114.0(5) . . ?
C120 Fe22 C118 67.7(3) . . ?
C117 Fe22 C118 136.1(5) . . ?
C121 Fe22 C118 67.2(3) . . ?
C119 Fe22 C118 39.9(2) . . ?
C115 Fe22 C118 144.0(6) . . ?
C116 Fe22 C118 175.5(6) . . ?
C122 Fe22 C118 39.5(2) . . ?
C128 Fe23 C124 41.2(2) . . ?
C128 Fe23 C133 111.2(5) . . ?
C124 Fe23 C133 134.9(5) . . ?
C128 Fe23 C132 134.6(5) . . ?
C124 Fe23 C132 174.8(6) . . ?
C133 Fe23 C132 40.7(2) . . ?
C128 Fe23 C129 116.2(5) . . ?
C124 Fe23 C129 109.9(4) . . ?
C133 Fe23 C129 40.7(2) . . ?
C132 Fe23 C129 68.4(2) . . ?
C128 Fe23 C131 173.0(5) . . ?
C124 Fe23 C131 143.9(5) . . ?
C133 Fe23 C131 68.4(2) . . ?
C132 Fe23 C131 40.6(2) . . ?
C129 Fe23 C131 68.3(2) . . ?
C128 Fe23 C130 146.3(5) . . ?
C124 Fe23 C130 113.8(4) . . ?
C133 Fe23 C130 68.3(2) . . ?
C132 Fe23 C130 68.3(2) . . ?
C129 Fe23 C130 40.6(2) . . ?
C131 Fe23 C130 40.6(2) . . ?
C128 Fe23 C127 40.9(2) . . ?
C124 Fe23 C127 68.7(3) . . ?
C133 Fe23 C127 116.5(5) . . ?
C132 Fe23 C127 110.0(4) . . ?
C129 Fe23 C127 147.8(6) . . ?
C131 Fe23 C127 132.6(5) . . ?
C130 Fe23 C127 171.1(6) . . ?
C128 Fe23 C125 68.6(2) . . ?
C124 Fe23 C125 40.7(2) . . ?
C133 Fe23 C125 173.4(5) . . ?
C132 Fe23 C125 144.0(5) . . ?
C129 Fe23 C125 133.1(5) . . ?
C131 Fe23 C125 112.7(5) . . ?
C130 Fe23 C125 107.9(5) . . ?
C127 Fe23 C125 68.0(2) . . ?
C128 Fe23 C126 68.3(2) . . ?
C124 Fe23 C126 68.2(3) . . ?
C133 Fe23 C126 146.3(5) . . ?
C132 Fe23 C126 114.3(4) . . ?
C129 Fe23 C126 171.4(6) . . ?
C131 Fe23 C126 108.0(5) . . ?
C130 Fe23 C126 131.7(6) . . ?
C127 Fe23 C126 40.2(2) . . ?
C125 Fe23 C126 40.1(2) . . ?
C144 Fe24 C140 41.5(2) . . ?
C144 Fe24 C135 106.5(5) . . ?
C140 Fe24 C135 122.8(5) . . ?
C144 Fe24 C136 123.2(5) . . ?
C140 Fe24 C136 108.0(5) . . ?
C135 Fe24 C136 41.0(2) . . ?
C144 Fe24 C143 41.1(2) . . ?
C140 Fe24 C143 69.2(3) . . ?
C135 Fe24 C143 121.9(5) . . ?
C136 Fe24 C143 159.2(5) . . ?
C144 Fe24 C141 69.2(3) . . ?
C140 Fe24 C141 41.1(2) . . ?
C135 Fe24 C141 159.9(5) . . ?
C136 Fe24 C141 123.8(5) . . ?
C143 Fe24 C141 68.5(3) . . ?
C144 Fe24 C139 121.9(5) . . ?
C140 Fe24 C139 159.2(6) . . ?
C135 Fe24 C139 41.0(2) . . ?
C136 Fe24 C139 68.6(3) . . ?
C143 Fe24 C139 106.3(4) . . ?
C141 Fe24 C139 157.9(5) . . ?
C144 Fe24 C142 68.8(3) . . ?
C140 Fe24 C142 68.8(3) . . ?
C135 Fe24 C142 157.9(5) . . ?
C136 Fe24 C142 159.4(5) . . ?
C143 Fe24 C142 40.5(2) . . ?
C141 Fe24 C142 40.5(2) . . ?
C139 Fe24 C142 121.8(5) . . ?
C144 Fe24 C137 159.9(6) . . ?
C140 Fe24 C137 123.8(5) . . ?
C135 Fe24 C137 68.2(3) . . ?
C136 Fe24 C137 40.3(2) . . ?
C143 Fe24 C137 158.3(6) . . ?
C141 Fe24 C137 108.7(4) . . ?
C139 Fe24 C137 67.7(3) . . ?
C142 Fe24 C137 123.4(5) . . ?
C144 Fe24 C138 158.1(5) . . ?
C140 Fe24 C138 159.2(5) . . ?
C135 Fe24 C138 68.2(3) . . ?
C136 Fe24 C138 67.7(3) . . ?
C143 Fe24 C138 122.3(5) . . ?
C141 Fe24 C138 123.0(5) . . ?
C139 Fe24 C138 40.3(2) . . ?
C142 Fe24 C138 107.7(5) . . ?
C137 Fe24 C138 39.8(2) . . ?
C164 Fe26 C165 41.09(18) . . ?
C164 Fe26 C158 155.2(5) . . ?
C165 Fe26 C158 162.4(5) . . ?
C164 Fe26 C159 119.2(4) . . ?
C165 Fe26 C159 155.7(5) . . ?
C158 Fe26 C159 40.91(18) . . ?
C164 Fe26 C157 161.6(5) . . ?
C165 Fe26 C157 125.7(4) . . ?
C158 Fe26 C157 40.81(17) . . ?
C159 Fe26 C157 68.7(2) . . ?
C164 Fe26 C160 105.8(4) . . ?
C165 Fe26 C160 121.1(5) . . ?
C158 Fe26 C160 68.7(2) . . ?
C159 Fe26 C160 40.78(18) . . ?
C157 Fe26 C160 68.5(2) . . ?
C164 Fe26 C161 123.9(5) . . ?
C165 Fe26 C161 108.4(4) . . ?
C158 Fe26 C161 68.5(2) . . ?
C159 Fe26 C161 68.5(2) . . ?
C157 Fe26 C161 40.62(17) . . ?
C160 Fe26 C161 40.61(18) . . ?
C164 Fe26 C163 40.90(17) . . ?
C165 Fe26 C163 68.6(2) . . ?
C158 Fe26 C163 120.4(4) . . ?
C159 Fe26 C163 105.7(4) . . ?
C157 Fe26 C163 156.9(5) . . ?
C160 Fe26 C163 122.8(5) . . ?
C161 Fe26 C163 160.1(5) . . ?
C164 Fe26 C166 68.4(2) . . ?
C165 Fe26 C166 40.47(17) . . ?
C158 Fe26 C166 125.7(5) . . ?
C159 Fe26 C166 161.1(5) . . ?
C157 Fe26 C166 109.9(4) . . ?
C160 Fe26 C166 157.7(5) . . ?
C161 Fe26 C166 123.6(4) . . ?
C163 Fe26 C166 67.8(2) . . ?
C164 Fe26 C162 68.2(2) . . ?
C165 Fe26 C162 67.9(2) . . ?
C158 Fe26 C162 108.3(4) . . ?
C159 Fe26 C162 123.8(5) . . ?
C157 Fe26 C162 123.1(4) . . ?
C160 Fe26 C162 159.8(5) . . ?
C161 Fe26 C162 158.6(5) . . ?
C163 Fe26 C162 40.18(18) . . ?
C166 Fe26 C162 39.94(17) . . ?
C170 Fe27 C171 41.5(2) . . ?
C170 Fe27 C177 122.7(5) . . ?
C171 Fe27 C177 160.5(5) . . ?
C170 Fe27 C176 107.5(4) . . ?
C171 Fe27 C176 124.1(5) . . ?
C177 Fe27 C176 41.2(2) . . ?
C170 Fe27 C169 41.2(2) . . ?
C171 Fe27 C169 69.3(3) . . ?
C177 Fe27 C169 106.1(4) . . ?
C176 Fe27 C169 122.2(4) . . ?
C170 Fe27 C173 159.1(5) . . ?
C171 Fe27 C173 157.4(5) . . ?
C177 Fe27 C173 41.0(2) . . ?
C176 Fe27 C173 69.0(3) . . ?
C169 Fe27 C173 122.0(5) . . ?
C170 Fe27 C172 69.2(3) . . ?
C171 Fe27 C172 41.0(2) . . ?
C177 Fe27 C172 156.6(5) . . ?
C176 Fe27 C172 160.8(5) . . ?
C169 Fe27 C172 68.6(2) . . ?
C173 Fe27 C172 121.0(4) . . ?
C170 Fe27 C175 123.2(4) . . ?
C171 Fe27 C175 108.3(4) . . ?
C177 Fe27 C175 68.9(3) . . ?
C176 Fe27 C175 40.8(2) . . ?
C169 Fe27 C175 159.1(4) . . ?
C173 Fe27 C175 68.3(3) . . ?
C172 Fe27 C175 124.1(5) . . ?
C170 Fe27 C168 68.9(3) . . ?
C171 Fe27 C168 68.8(3) . . ?
C177 Fe27 C168 120.8(5) . . ?
C176 Fe27 C168 157.6(5) . . ?
C169 Fe27 C168 40.6(2) . . ?
C173 Fe27 C168 106.2(4) . . ?
C172 Fe27 C168 40.45(19) . . ?
C175 Fe27 C168 159.5(5) . . ?
C170 Fe27 C174 159.1(5) . . ?
C171 Fe27 C174 122.5(5) . . ?
C177 Fe27 C174 68.6(3) . . ?
C176 Fe27 C174 68.5(3) . . ?
C169 Fe27 C174 158.5(5) . . ?
C173 Fe27 C174 40.5(2) . . ?
C172 Fe27 C174 107.5(4) . . ?
C175 Fe27 C174 40.4(2) . . ?
C168 Fe27 C174 122.8(4) . . ?
C179 Fe28 C185 151.8(7) . . ?
C179 Fe28 C186 165.5(7) . . ?
C185 Fe28 C186 41.0(2) . . ?
C179 Fe28 C183 41.0(2) . . ?
C185 Fe28 C183 165.2(7) . . ?
C186 Fe28 C183 128.3(6) . . ?
C179 Fe28 C180 41.0(2) . . ?
C185 Fe28 C180 117.4(6) . . ?
C186 Fe28 C180 153.0(7) . . ?
C183 Fe28 C180 68.6(2) . . ?
C179 Fe28 C184 117.9(6) . . ?
C185 Fe28 C184 40.6(2) . . ?
C186 Fe28 C184 68.2(3) . . ?
C183 Fe28 C184 153.6(7) . . ?
C180 Fe28 C184 106.0(5) . . ?
C179 Fe28 C187 127.5(6) . . ?
C185 Fe28 C187 68.1(3) . . ?
C186 Fe28 C187 40.4(2) . . ?
C183 Fe28 C187 110.2(5) . . ?
C180 Fe28 C187 163.7(7) . . ?
C184 Fe28 C187 67.4(3) . . ?
C179 Fe28 C182 68.3(3) . . ?
C185 Fe28 C182 127.1(6) . . ?
C186 Fe28 C182 109.8(5) . . ?
C183 Fe28 C182 40.4(2) . . ?
C180 Fe28 C182 67.8(2) . . ?
C184 Fe28 C182 163.4(7) . . ?
C187 Fe28 C182 122.5(6) . . ?
C179 Fe28 C181 68.2(2) . . ?
C185 Fe28 C181 107.2(5) . . ?
C186 Fe28 C181 120.2(6) . . ?
C183 Fe28 C181 67.9(2) . . ?
C180 Fe28 C181 40.3(2) . . ?
C184 Fe28 C181 125.6(6) . . ?
C187 Fe28 C181 155.6(6) . . ?
C182 Fe28 C181 40.0(2) . . ?
C179 Fe28 C188 107.9(5) . . ?
C185 Fe28 C188 67.7(3) . . ?
C186 Fe28 C188 67.6(3) . . ?
C183 Fe28 C188 121.1(6) . . ?
C180 Fe28 C188 125.9(6) . . ?
C184 Fe28 C188 39.9(2) . . ?
C187 Fe28 C188 39.8(2) . . ?
C182 Fe28 C188 156.0(7) . . ?
C181 Fe28 C188 162.7(7) . . ?
C199 Fe29 C190 120.6(7) . . ?
C199 Fe29 C197 69.9(7) . . ?
C190 Fe29 C197 158.6(7) . . ?
C199 Fe29 C198 39.6(7) . . ?
C190 Fe29 C198 156.2(7) . . ?
C197 Fe29 C198 42.8(7) . . ?
C199 Fe29 C192 160.5(7) . . ?
C190 Fe29 C192 67.1(7) . . ?
C197 Fe29 C192 109.7(7) . . ?
C198 Fe29 C192 126.8(7) . . ?
C199 Fe29 C191 157.1(7) . . ?
C190 Fe29 C191 42.1(6) . . ?
C197 Fe29 C191 121.3(7) . . ?
C198 Fe29 C191 161.1(7) . . ?
C192 Fe29 C191 40.3(7) . . ?
C199 Fe29 C195 39.5(6) . . ?
C190 Fe29 C195 107.1(8) . . ?
C197 Fe29 C195 68.2(7) . . ?
C198 Fe29 C195 66.3(7) . . ?
C192 Fe29 C195 159.7(7) . . ?
C191 Fe29 C195 122.2(7) . . ?
C199 Fe29 C196 68.7(7) . . ?
C190 Fe29 C196 123.3(7) . . ?
C197 Fe29 C196 39.4(7) . . ?
C198 Fe29 C196 68.0(8) . . ?
C192 Fe29 C196 124.1(7) . . ?
C191 Fe29 C196 106.3(7) . . ?
C195 Fe29 C196 41.4(7) . . ?
C199 Fe29 C194 104.9(7) . . ?
C190 Fe29 C194 41.2(6) . . ?
C197 Fe29 C194 159.4(7) . . ?
C198 Fe29 C194 120.7(7) . . ?
C192 Fe29 C194 68.4(7) . . ?
C191 Fe29 C194 71.3(7) . . ?
C195 Fe29 C194 121.0(7) . . ?
C196 Fe29 C194 158.7(7) . . ?
C199 Fe29 C193 124.0(7) . . ?
C190 Fe29 C193 66.4(7) . . ?
C197 Fe29 C193 125.6(7) . . ?
C198 Fe29 C193 110.6(8) . . ?
C192 Fe29 C193 39.5(6) . . ?
C191 Fe29 C193 68.2(7) . . ?
C195 Fe29 C193 158.0(7) . . ?
C196 Fe29 C193 159.9(7) . . ?
C194 Fe29 C193 40.0(6) . . ?
O12 Gd1 O16 146.7(4) . . ?
O12 Gd1 O14 95.4(4) . . ?
O16 Gd1 O14 95.1(4) . . ?
O12 Gd1 O3 79.0(4) . . ?
O16 Gd1 O3 133.3(4) . . ?
O14 Gd1 O3 85.6(4) . . ?
O12 Gd1 O1 80.9(4) . . ?
O16 Gd1 O1 71.6(4) . . ?
O14 Gd1 O1 74.6(3) . . ?
O3 Gd1 O1 150.3(4) . . ?
O12 Gd1 O2 133.1(4) . . ?
O16 Gd1 O2 79.7(4) . . ?
O14 Gd1 O2 82.0(4) . . ?
O3 Gd1 O2 54.1(4) . . ?
O1 Gd1 O2 140.7(4) . . ?
O12 Gd1 O4 93.0(4) . . ?
O16 Gd1 O4 86.0(4) . . ?
O14 Gd1 O4 162.9(3) . . ?
O3 Gd1 O4 81.3(4) . . ?
O1 Gd1 O4 121.5(3) . . ?
O2 Gd1 O4 81.4(4) . . ?
O12 Gd1 O5 76.1(4) . . ?
O16 Gd1 O5 76.7(4) . . ?
O14 Gd1 O5 143.7(3) . . ?
O3 Gd1 O5 125.7(4) . . ?
O1 Gd1 O5 69.2(3) . . ?
O2 Gd1 O5 129.4(4) . . ?
O4 Gd1 O5 53.1(3) . . ?
O12 Gd1 Gd2 116.7(3) . . ?
O16 Gd1 Gd2 39.0(2) . . ?
O14 Gd1 Gd2 72.1(3) . . ?
O3 Gd1 Gd2 153.3(3) . . ?
O1 Gd1 Gd2 35.8(3) . . ?
O2 Gd1 Gd2 107.0(3) . . ?
O4 Gd1 Gd2 117.0(3) . . ?
O5 Gd1 Gd2 80.4(2) . . ?
O12 Gd1 Gd3 67.3(3) . . ?
O16 Gd1 Gd3 79.4(2) . . ?
O14 Gd1 Gd3 108.6(2) . . ?
O3 Gd1 Gd3 144.2(3) . . ?
O1 Gd1 Gd3 35.7(2) . . ?
O2 Gd1 Gd3 157.3(3) . . ?
O4 Gd1 Gd3 88.4(2) . . ?
O5 Gd1 Gd3 35.5(2) . . ?
Gd2 Gd1 Gd3 60.05(3) . . ?
O15 Gd2 O9 97.8(4) . . ?
O15 Gd2 O10 133.5(4) . . ?
O9 Gd2 O10 80.3(4) . . ?
O15 Gd2 O1 77.4(4) . . ?
O9 Gd2 O1 75.2(4) . . ?
O10 Gd2 O1 143.2(4) . . ?
O15 Gd2 O18 146.9(4) . . ?
O9 Gd2 O18 92.1(4) . . ?
O10 Gd2 O18 79.2(4) . . ?
O1 Gd2 O18 74.8(4) . . ?
O15 Gd2 O11 79.6(4) . . ?
O9 Gd2 O11 85.0(4) . . ?
O10 Gd2 O11 53.9(4) . . ?
O1 Gd2 O11 147.2(4) . . ?
O18 Gd2 O11 132.9(4) . . ?
O15 Gd2 O17 91.3(4) . . ?
O9 Gd2 O17 161.8(4) . . ?
O10 Gd2 O17 82.0(4) . . ?
O1 Gd2 O17 122.4(4) . . ?
O18 Gd2 O17 88.7(4) . . ?
O11 Gd2 O17 81.1(4) . . ?
O15 Gd2 O16 77.1(4) . . ?
O9 Gd2 O16 144.2(4) . . ?
O10 Gd2 O16 128.9(4) . . ?
O1 Gd2 O16 69.0(3) . . ?
O18 Gd2 O16 76.5(3) . . ?
O11 Gd2 O16 127.5(3) . . ?
O17 Gd2 O16 53.4(4) . . ?
O15 Gd2 Gd1 63.3(3) . . ?
O9 Gd2 Gd1 110.0(3) . . ?
O10 Gd2 Gd1 160.4(3) . . ?
O1 Gd2 Gd1 36.3(2) . . ?
O18 Gd2 Gd1 83.7(3) . . ?
O11 Gd2 Gd1 141.1(3) . . ?
O17 Gd2 Gd1 88.2(3) . . ?
O16 Gd2 Gd1 35.9(3) . . ?
O15 Gd2 Gd3 113.0(3) . . ?
O9 Gd2 Gd3 71.9(3) . . ?
O10 Gd2 Gd3 110.4(3) . . ?
O1 Gd2 Gd3 35.5(2) . . ?
O18 Gd2 Gd3 41.4(3) . . ?
O11 Gd2 Gd3 154.7(2) . . ?
O17 Gd2 Gd3 118.8(3) . . ?
O16 Gd2 Gd3 77.6(2) . . ?
Gd1 Gd2 Gd3 60.10(3) . . ?
O8 Gd3 O5 147.2(4) . . ?
O8 Gd3 O13 102.1(4) . . ?
O5 Gd3 O13 88.9(4) . . ?
O8 Gd3 O1 79.3(4) . . ?
O5 Gd3 O1 73.8(4) . . ?
O13 Gd3 O1 74.9(4) . . ?
O8 Gd3 O19 90.4(4) . . ?
O5 Gd3 O19 88.0(4) . . ?
O13 Gd3 O19 161.2(4) . . ?
O1 Gd3 O19 121.7(4) . . ?
O8 Gd3 O6 131.3(4) . . ?
O5 Gd3 O6 80.7(4) . . ?
O13 Gd3 O6 80.7(5) . . ?
O1 Gd3 O6 144.8(4) . . ?
O19 Gd3 O6 80.5(4) . . ?
O8 Gd3 O7 76.6(4) . . ?
O5 Gd3 O7 136.0(4) . . ?
O13 Gd3 O7 81.2(4) . . ?
O1 Gd3 O7 141.5(4) . . ?
O19 Gd3 O7 88.2(4) . . ?
O6 Gd3 O7 55.4(4) . . ?
O8 Gd3 O18 73.4(4) . . ?
O5 Gd3 O18 80.1(4) . . ?
O13 Gd3 O18 145.5(4) . . ?
O1 Gd3 O18 70.6(3) . . ?
O19 Gd3 O18 51.6(3) . . ?
O6 Gd3 O18 128.6(4) . . ?
O7 Gd3 O18 128.4(4) . . ?
O8 Gd3 Gd2 64.2(3) . . ?
O5 Gd3 Gd2 83.0(3) . . ?
O13 Gd3 Gd2 109.3(3) . . ?
O1 Gd3 Gd2 35.5(3) . . ?
O19 Gd3 Gd2 88.6(3) . . ?
O6 Gd3 Gd2 160.6(3) . . ?
O7 Gd3 Gd2 140.7(3) . . ?
O18 Gd3 Gd2 37.2(2) . . ?
O8 Gd3 Gd1 115.4(3) . . ?
O5 Gd3 Gd1 39.8(3) . . ?
O13 Gd3 Gd1 70.2(3) . . ?
O1 Gd3 Gd1 36.1(2) . . ?
O19 Gd3 Gd1 117.1(2) . . ?
O6 Gd3 Gd1 111.3(3) . . ?
O7 Gd3 Gd1 150.6(3) . . ?
O18 Gd3 Gd1 80.8(2) . . ?
Gd2 Gd3 Gd1 59.86(3) . . ?
O32 Gd4 O21 75.0(4) . . ?
O32 Gd4 O34 103.2(4) . . ?
O21 Gd4 O34 74.9(4) . . ?
O32 Gd4 O36 142.3(4) . . ?
O21 Gd4 O36 73.8(4) . . ?
O34 Gd4 O36 88.7(4) . . ?
O32 Gd4 O22 134.7(4) . . ?
O21 Gd4 O22 144.4(4) . . ?
O34 Gd4 O22 78.4(4) . . ?
O36 Gd4 O22 82.6(4) . . ?
O32 Gd4 O23 79.3(4) . . ?
O21 Gd4 O23 142.0(4) . . ?
O34 Gd4 O23 84.3(4) . . ?
O36 Gd4 O23 138.1(4) . . ?
O22 Gd4 O23 55.5(4) . . ?
O32 Gd4 O24 90.5(4) . . ?
O21 Gd4 O24 122.9(4) . . ?
O34 Gd4 O24 160.4(4) . . ?
O36 Gd4 O24 89.1(4) . . ?
O22 Gd4 O24 82.0(4) . . ?
O23 Gd4 O24 84.4(4) . . ?
O32 Gd4 O25 73.1(4) . . ?
O21 Gd4 O25 69.3(3) . . ?
O34 Gd4 O25 143.8(4) . . ?
O36 Gd4 O25 76.4(3) . . ?
O22 Gd4 O25 130.5(4) . . ?
O23 Gd4 O25 128.3(3) . . ?
O24 Gd4 O25 53.7(3) . . ?
O32 Gd4 C112 80.8(5) . . ?
O21 Gd4 C112 95.8(4) . . ?
O34 Gd4 C112 168.3(4) . . ?
O36 Gd4 C112 81.8(4) . . ?
O22 Gd4 C112 106.8(4) . . ?
O23 Gd4 C112 107.3(4) . . ?
O24 Gd4 C112 27.1(4) . . ?
O25 Gd4 C112 26.6(4) . . ?
O32 Gd4 Gd6 57.3(3) . . ?
O21 Gd4 Gd6 36.9(2) . . ?
O34 Gd4 Gd6 110.4(3) . . ?
O36 Gd4 Gd6 85.0(3) . . ?
O22 Gd4 Gd6 164.6(3) . . ?
O23 Gd4 Gd6 136.0(3) . . ?
O24 Gd4 Gd6 88.8(3) . . ?
O25 Gd4 Gd6 36.6(2) . . ?
C112 Gd4 Gd6 62.3(3) . . ?
O32 Gd4 Gd5 110.3(3) . . ?
O21 Gd4 Gd5 35.5(2) . . ?
O34 Gd4 Gd5 71.1(3) . . ?
O36 Gd4 Gd5 39.9(3) . . ?
O22 Gd4 Gd5 112.8(3) . . ?
O23 Gd4 Gd5 154.9(3) . . ?
O24 Gd4 Gd5 117.7(3) . . ?
O25 Gd4 Gd5 76.6(2) . . ?
C112 Gd4 Gd5 97.3(3) . . ?
Gd6 Gd4 Gd5 60.97(3) . . ?
O35 Gd5 O38 148.1(4) . . ?
O35 Gd5 O29 100.7(4) . . ?
O38 Gd5 O29 88.2(4) . . ?
O35 Gd5 O30 130.8(4) . . ?
O38 Gd5 O30 80.7(4) . . ?
O29 Gd5 O30 81.3(4) . . ?
O35 Gd5 O21 79.6(4) . . ?
O38 Gd5 O21 73.2(3) . . ?
O29 Gd5 O21 75.0(4) . . ?
O30 Gd5 O21 144.9(4) . . ?
O35 Gd5 O31 75.7(4) . . ?
O38 Gd5 O31 136.2(4) . . ?
O29 Gd5 O31 82.4(4) . . ?
O30 Gd5 O31 55.7(4) . . ?
O21 Gd5 O31 142.4(4) . . ?
O35 Gd5 O37 90.6(4) . . ?
O38 Gd5 O37 89.5(4) . . ?
O29 Gd5 O37 162.1(4) . . ?
O30 Gd5 O37 80.8(4) . . ?
O21 Gd5 O37 121.2(4) . . ?
O31 Gd5 O37 87.1(4) . . ?
O35 Gd5 O36 74.1(4) . . ?
O38 Gd5 O36 81.2(4) . . ?
O29 Gd5 O36 145.1(3) . . ?
O30 Gd5 O36 128.7(4) . . ?
O21 Gd5 O36 70.2(4) . . ?
O31 Gd5 O36 127.2(4) . . ?
O37 Gd5 O36 51.5(4) . . ?
O35 Gd5 C178 80.3(5) . . ?
O38 Gd5 C178 86.2(4) . . ?
O29 Gd5 C178 170.4(4) . . ?
O30 Gd5 C178 105.3(5) . . ?
O21 Gd5 C178 96.0(4) . . ?
O31 Gd5 C178 107.0(4) . . ?
O37 Gd5 C178 25.6(4) . . ?
O36 Gd5 C178 25.9(4) . . ?
O35 Gd5 Gd4 66.0(3) . . ?
O38 Gd5 Gd4 82.1(3) . . ?
O29 Gd5 Gd4 109.1(3) . . ?
O30 Gd5 Gd4 159.5(3) . . ?
O21 Gd5 Gd4 35.0(3) . . ?
O31 Gd5 Gd4 141.3(3) . . ?
O37 Gd5 Gd4 88.1(3) . . ?
O36 Gd5 Gd4 36.7(3) . . ?
C178 Gd5 Gd4 62.5(4) . . ?
O35 Gd5 Gd6 114.9(3) . . ?
O38 Gd5 Gd6 39.9(3) . . ?
O29 Gd5 Gd6 69.9(2) . . ?
O30 Gd5 Gd6 111.8(3) . . ?
O21 Gd5 Gd6 35.4(2) . . ?
O31 Gd5 Gd6 151.6(3) . . ?
O37 Gd5 Gd6 117.8(3) . . ?
O36 Gd5 Gd6 81.0(2) . . ?
C178 Gd5 Gd6 100.9(3) . . ?
Gd4 Gd5 Gd6 58.76(2) . . ?
O28 Gd6 O25 144.5(4) . . ?
O28 Gd6 O21 80.6(4) . . ?
O25 Gd6 O21 71.9(4) . . ?
O28 Gd6 O27 80.5(4) . . ?
O25 Gd6 O27 132.5(3) . . ?
O21 Gd6 O27 152.3(4) . . ?
O28 Gd6 O26 135.0(4) . . ?
O25 Gd6 O26 79.2(3) . . ?
O21 Gd6 O26 140.1(3) . . ?
O27 Gd6 O26 54.6(3) . . ?
O28 Gd6 O33 91.7(4) . . ?
O25 Gd6 O33 102.9(4) . . ?
O21 Gd6 O33 76.5(4) . . ?
O27 Gd6 O33 84.1(4) . . ?
O26 Gd6 O33 84.0(3) . . ?
O28 Gd6 O39 90.6(4) . . ?
O25 Gd6 O39 85.0(4) . . ?
O21 Gd6 O39 121.1(4) . . ?
O27 Gd6 O39 79.1(4) . . ?
O26 Gd6 O39 82.0(3) . . ?
O33 Gd6 O39 162.4(4) . . ?
O28 Gd6 O38 75.3(4) . . ?
O25 Gd6 O38 74.1(3) . . ?
O21 Gd6 O38 68.7(3) . . ?
O27 Gd6 O38 124.8(3) . . ?
O26 Gd6 O38 128.6(3) . . ?
O33 Gd6 O38 144.3(3) . . ?
O39 Gd6 O38 52.9(3) . . ?
O28 Gd6 Gd4 116.8(3) . . ?
O25 Gd6 Gd4 40.2(2) . . ?
O21 Gd6 Gd4 36.3(3) . . ?
O27 Gd6 Gd4 153.6(3) . . ?
O26 Gd6 Gd4 105.5(2) . . ?
O33 Gd6 Gd4 76.1(3) . . ?
O39 Gd6 Gd4 118.1(3) . . ?
O38 Gd6 Gd4 80.5(2) . . ?
O28 Gd6 Gd5 66.7(3) . . ?
O25 Gd6 Gd5 77.9(2) . . ?
O21 Gd6 Gd5 35.2(2) . . ?
O27 Gd6 Gd5 144.6(3) . . ?
O26 Gd6 Gd5 155.7(3) . . ?
O33 Gd6 Gd5 108.9(2) . . ?
O39 Gd6 Gd5 88.0(3) . . ?
O38 Gd6 Gd5 35.4(2) . . ?
Gd4 Gd6 Gd5 60.27(3) . . ?
C20J N1 C304 112.9(18) . . ?
C20J N1 C208 111.7(16) . . ?
C304 N1 C208 107.8(16) . . ?
C20J N1 C212 106.0(16) . . ?
C304 N1 C212 109.4(16) . . ?
C208 N1 C212 109.0(18) . . ?
C232 N3 C240 114.2(15) . . ?
C232 N3 C244 108.4(15) . . ?
C240 N3 C244 110.3(17) . . ?
C232 N3 C236 112.6(18) . . ?
C240 N3 C236 104.9(15) . . ?
C244 N3 C236 106.2(15) . . ?
C20J C20I C202 113(2) . . ?
C20J C20I H20R 109.0 . . ?
C202 C20I H20R 109.1 . . ?
C20J C20I H20S 109.1 . . ?
C202 C20I H20S 109.1 . . ?
H20R C20I H20S 107.8 . . ?
C20I C20J N1 117.0(18) . . ?
C20I C20J H20T 108.1 . . ?
N1 C20J H20T 108.1 . . ?
C20I C20J H20U 108.0 . . ?
N1 C20J H20U 108.0 . . ?
H20T C20J H20U 107.3 . . ?
C147 Fe5' C503 121.5(7) . . ?
C147 Fe5' C146 41.3(3) . . ?
C503 Fe5' C146 108.5(7) . . ?
C147 Fe5' C504 105.4(6) . . ?
C503 Fe5' C504 40.9(3) . . ?
C146 Fe5' C504 123.5(7) . . ?
C147 Fe5' C502 159.4(9) . . ?
C503 Fe5' C502 41.0(4) . . ?
C146 Fe5' C502 124.5(9) . . ?
C504 Fe5' C502 68.4(4) . . ?
C147 Fe5' C148 40.9(3) . . ?
C503 Fe5' C148 156.8(8) . . ?
C146 Fe5' C148 68.5(3) . . ?
C504 Fe5' C148 120.2(8) . . ?
C502 Fe5' C148 159.4(8) . . ?
C147 Fe5' C150 68.3(3) . . ?
C503 Fe5' C150 126.3(9) . . ?
C146 Fe5' C150 40.4(3) . . ?
C504 Fe5' C150 161.4(8) . . ?
C502 Fe5' C150 111.0(7) . . ?
C148 Fe5' C150 67.3(3) . . ?
C147 Fe5' C500 121.2(8) . . ?
C503 Fe5' C500 68.0(4) . . ?
C146 Fe5' C500 158.7(8) . . ?
C504 Fe5' C500 40.0(4) . . ?
C502 Fe5' C500 67.5(4) . . ?
C148 Fe5' C500 106.1(8) . . ?
C150 Fe5' C500 158.2(7) . . ?
C147 Fe5' C501 157.3(9) . . ?
C503 Fe5' C501 68.1(4) . . ?
C146 Fe5' C501 160.4(9) . . ?
C504 Fe5' C501 67.4(4) . . ?
C502 Fe5' C501 40.2(3) . . ?
C148 Fe5' C501 122.5(8) . . ?
C150 Fe5' C501 124.9(7) . . ?
C500 Fe5' C501 39.7(3) . . ?
C147 Fe5' C149 67.8(3) . . ?
C503 Fe5' C149 162.2(9) . . ?
C146 Fe5' C149 67.5(3) . . ?
C504 Fe5' C149 156.1(9) . . ?
C502 Fe5' C149 125.7(7) . . ?
C148 Fe5' C149 39.8(3) . . ?
C150 Fe5' C149 39.5(2) . . ?
C500 Fe5' C149 122.3(8) . . ?
C501 Fe5' C149 109.4(6) . . ?
C5N N1N C13N 113.4(17) . . ?
C5N N1N C9N 109(2) . . ?
C13N N1N C9N 104.0(18) . . ?
C5N N1N C1N 110.4(16) . . ?
C13N N1N C1N 113.1(18) . . ?
C9N N1N C1N 106.1(17) . . ?
N1N C5N C6N 114.4(18) . . ?
N1N C5N H5N1 108.7 . . ?
C6N C5N H5N1 108.6 . . ?
N1N C5N H5N2 108.6 . . ?
C6N C5N H5N2 108.7 . . ?
H5N1 C5N H5N2 107.6 . . ?
C3N C2N C1N 105.8(18) . . ?
C3N C2N H2N1 110.6 . . ?
C1N C2N H2N1 110.6 . . ?
C3N C2N H2N2 110.5 . . ?
C1N C2N H2N2 110.5 . . ?
H2N1 C2N H2N2 108.7 . . ?
C11N C10N C9N 109(2) . . ?
C11N C10N H10A 109.7 . . ?
C9N C10N H10A 109.8 . . ?
C11N C10N H10B 110.0 . . ?
C9N C10N H10B 109.8 . . ?
H10A C10N H10B 108.2 . . ?
C4N C3N C2N 108(2) . . ?
C4N C3N H3N1 110.1 . . ?
C2N C3N H3N1 110.2 . . ?
C4N C3N H3N2 110.0 . . ?
C2N C3N H3N2 110.1 . . ?
H3N1 C3N H3N2 108.4 . . ?
C3N C4N H4N1 109.5 . . ?
C3N C4N H4N2 109.4 . . ?
H4N1 C4N H4N2 109.5 . . ?
C3N C4N H4N3 109.5 . . ?
H4N1 C4N H4N3 109.5 . . ?
H4N2 C4N H4N3 109.5 . . ?
C8N C7N C6N 108(2) . . ?
C8N C7N H7N1 110.0 . . ?
C6N C7N H7N1 110.0 . . ?
C8N C7N H7N2 110.0 . . ?
C6N C7N H7N2 110.0 . . ?
H7N1 C7N H7N2 108.4 . . ?
C7N C8N H8N1 109.5 . . ?
C7N C8N H8N2 109.5 . . ?
H8N1 C8N H8N2 109.5 . . ?
C7N C8N H8N3 109.4 . . ?
H8N1 C8N H8N3 109.5 . . ?
H8N2 C8N H8N3 109.5 . . ?
C7N C6N C5N 107.7(19) . . ?
C7N C6N H6N1 110.2 . . ?
C5N C6N H6N1 110.2 . . ?
C7N C6N H6N2 110.1 . . ?
C5N C6N H6N2 110.1 . . ?
H6N1 C6N H6N2 108.5 . . ?
N1N C13N C14N 121.0(19) . . ?
N1N C13N H13A 107.1 . . ?
C14N C13N H13A 107.0 . . ?
N1N C13N H13B 107.1 . . ?
C14N C13N H13B 107.1 . . ?
H13A C13N H13B 106.8 . . ?
C2N C1N N1N 111.8(17) . . ?
C2N C1N H1N1 109.3 . . ?
N1N C1N H1N1 109.3 . . ?
C2N C1N H1N2 109.2 . . ?
N1N C1N H1N2 109.2 . . ?
H1N1 C1N H1N2 107.9 . . ?
C13N C14N C15N 113(2) . . ?
C13N C14N H14A 109.0 . . ?
C15N C14N H14A 109.0 . . ?
C13N C14N H14B 109.1 . . ?
C15N C14N H14B 109.1 . . ?
H14A C14N H14B 107.8 . . ?
N1N C9N C10N 110.5(19) . . ?
N1N C9N H9N1 109.5 . . ?
C10N C9N H9N1 109.6 . . ?
N1N C9N H9N2 109.5 . . ?
C10N C9N H9N2 109.6 . . ?
H9N1 C9N H9N2 108.1 . . ?
C504 C500 C501 108.0 . . ?
C504 C500 Fe5' 68.3(7) . . ?
C501 C500 Fe5' 69.9(8) . . ?
C504 C500 H500 126.0 . . ?
C501 C500 H500 126.0 . . ?
Fe5' C500 H500 127.4 . . ?
C502 C501 C500 108.0 . . ?
C502 C501 Fe5' 68.0(8) . . ?
C500 C501 Fe5' 70.4(8) . . ?
C502 C501 H501 126.0 . . ?
C500 C501 H501 126.0 . . ?
Fe5' C501 H501 127.1 . . ?
C503 C502 C501 108.0 . . ?
C503 C502 Fe5' 68.6(8) . . ?
C501 C502 Fe5' 71.8(8) . . ?
C503 C502 H502 126.0 . . ?
C501 C502 H502 126.0 . . ?
Fe5' C502 H502 125.2 . . ?
C502 C503 C504 108.0 . . ?
C502 C503 Fe5' 70.4(8) . . ?
C504 C503 Fe5' 70.9(8) . . ?
C502 C503 H503 126.0 . . ?
C504 C503 H503 126.0 . . ?
Fe5' C503 H503 124.3 . . ?
C500 C504 C503 108.0 . . ?
C500 C504 Fe5' 71.7(8) . . ?
C503 C504 Fe5' 68.2(9) . . ?
C500 C504 H504 126.0 . . ?
C503 C504 H504 126.0 . . ?
Fe5' C504 H504 125.7 . . ?
C16N C15N C14N 126(3) . . ?
C16N C15N H15A 106.0 . . ?
C14N C15N H15A 106.0 . . ?
C16N C15N H15B 105.9 . . ?
C14N C15N H15B 105.9 . . ?
H15A C15N H15B 106.2 . . ?
C15N C16N H16A 109.4 . . ?
C15N C16N H16B 109.5 . . ?
H16A C16N H16B 109.5 . . ?
C15N C16N H16C 109.6 . . ?
H16A C16N H16C 109.5 . . ?
H16B C16N H16C 109.5 . . ?
C514 C510 C511 108.0 . . ?
C514 C510 Fe5C 70.7(5) . . ?
C511 C510 Fe5C 77.3(13) . . ?
C514 C510 H510 126.0 . . ?
C511 C510 H510 126.0 . . ?
Fe5C C510 H510 117.9 . . ?
C510 C511 C512 108.0 . . ?
C510 C511 Fe5C 65.9(15) . . ?
C512 C511 Fe5C 75.7(9) . . ?
C510 C511 H511 126.0 . . ?
C512 C511 H511 126.0 . . ?
Fe5C C511 H511 123.9 . . ?
C513 C512 C511 108.0 . . ?
C513 C512 Fe5C 69.0(8) . . ?
C511 C512 Fe5C 69.2(8) . . ?
C513 C512 H512 126.0 . . ?
C511 C512 H512 126.0 . . ?
Fe5C C512 H512 127.4 . . ?
C512 C513 C514 108.0 . . ?
C512 C513 Fe5C 75.9(9) . . ?
C514 C513 Fe5C 65.9(16) . . ?
C512 C513 H513 126.0 . . ?
C514 C513 H513 126.0 . . ?
Fe5C C513 H513 123.7 . . ?
C510 C514 C513 108.0 . . ?
C510 C514 Fe5C 70.9(5) . . ?
C513 C514 Fe5C 77.2(13) . . ?
C510 C514 H514 126.0 . . ?
C513 C514 H514 126.0 . . ?
Fe5C C514 H514 117.8 . . ?
C11N C12N H12A 109.6 . . ?
C11N C12N H12B 109.8 . . ?
H12A C12N H12B 109.5 . . ?
C11N C12N H12C 109.0 . . ?
H12A C12N H12C 109.5 . . ?
H12B C12N H12C 109.5 . . ?
N2N C700 C701 152(6) . . ?
N2N C700 H70A 98.7 . . ?
C701 C700 H70A 98.6 . . ?
N2N C700 H70B 98.6 . . ?
C701 C700 H70B 98.6 . . ?
H70A C700 H70B 103.9 . . ?
C700 N2N C712 119(6) . . ?
C700 N2N C704 116(5) . . ?
C712 N2N C704 105(3) . . ?
C700 N2N C708 104(4) . . ?
C712 N2N C708 106(5) . . ?
C704 N2N C708 105(4) . . ?
N2N C712 C713 145(5) . . ?
N2N C712 H71A 100.9 . . ?
C713 C712 H71A 100.8 . . ?
N2N C712 H71B 100.7 . . ?
C713 C712 H71B 100.6 . . ?
H71A C712 H71B 104.4 . . ?
C704 C705 C706 124(3) . . ?
C704 C705 H70C 106.3 . . ?
C706 C705 H70C 106.3 . . ?
C704 C705 H70D 106.3 . . ?
C706 C705 H70D 106.3 . . ?
H70C C705 H70D 106.4 . . ?
C702 C703 H70E 109.4 . . ?
C702 C703 H70F 109.6 . . ?
H70E C703 H70F 109.5 . . ?
C702 C703 H70G 109.4 . . ?
H70E C703 H70G 109.5 . . ?
H70F C703 H70G 109.5 . . ?
N2N C704 C705 111(4) . . ?
N2N C704 H70H 109.3 . . ?
C705 C704 H70H 109.4 . . ?
N2N C704 H70I 109.4 . . ?
C705 C704 H70I 109.3 . . ?
H70H C704 H70I 108.0 . . ?
C702 C701 C700 127(6) . . ?
C702 C701 H70J 105.5 . . ?
C700 C701 H70J 105.4 . . ?
C702 C701 H70K 105.6 . . ?
C700 C701 H70K 105.4 . . ?
H70J C701 H70K 106.1 . . ?
C12N C11N C10N 119.8(16) . . ?
C12N C11N H11A 106.9 . . ?
C10N C11N H11A 107.3 . . ?
C12N C11N H11B 107.7 . . ?
C10N C11N H11B 107.6 . . ?
H11A C11N H11B 106.9 . . ?
N2N C708 C709 139(6) . . ?
N2N C708 H70L 102.4 . . ?
C709 C708 H70L 102.4 . . ?
N2N C708 H70M 102.2 . . ?
C709 C708 H70M 102.1 . . ?
H70L C708 H70M 104.9 . . ?
C701 C702 C703 109(6) . . ?
C701 C702 H70N 109.9 . . ?
C703 C702 H70N 110.1 . . ?
C701 C702 H70O 109.9 . . ?
C703 C702 H70O 109.9 . . ?
H70N C702 H70O 108.4 . . ?
C711 C710 C709 125(2) . . ?
C711 C710 H71C 106.0 . . ?
C709 C710 H71C 106.0 . . ?
C711 C710 H71D 105.9 . . ?
C709 C710 H71D 106.0 . . ?
H71C C710 H71D 106.3 . . ?
C710 C711 H71E 109.5 . . ?
C710 C711 H71F 109.4 . . ?
H71E C711 H71F 109.5 . . ?
C710 C711 H71G 109.5 . . ?
H71E C711 H71G 109.5 . . ?
H71F C711 H71G 109.5 . . ?
C715 C714 C713 113(5) . . ?
C715 C714 H71H 108.8 . . ?
C713 C714 H71H 108.6 . . ?
C715 C714 H71I 109.2 . . ?
C713 C714 H71I 109.1 . . ?
H71H C714 H71I 107.7 . . ?
C714 C715 H71J 109.4 . . ?
C714 C715 H71K 109.8 . . ?
H71J C715 H71K 109.5 . . ?
C714 C715 H71L 109.3 . . ?
H71J C715 H71L 109.5 . . ?
H71K C715 H71L 109.5 . . ?
C714 C713 C712 127(5) . . ?
C714 C713 H71M 105.5 . . ?
C712 C713 H71M 105.5 . . ?
C714 C713 H71N 105.9 . . ?
C712 C713 H71N 105.8 . . ?
H71M C713 H71N 106.2 . . ?
C705 C706 C707 123(4) . . ?
C705 C706 H70P 106.6 . . ?
C707 C706 H70P 106.6 . . ?
C705 C706 H70Q 106.6 . . ?
C707 C706 H70Q 106.4 . . ?
H70P C706 H70Q 106.6 . . ?
C708 C709 C710 127(3) . . ?
C708 C709 H70R 105.8 . . ?
C710 C709 H70R 105.7 . . ?
C708 C709 H70S 105.6 . . ?
C710 C709 H70S 105.5 . . ?
H70R C709 H70S 106.1 . . ?
C706 C707 H70T 109.7 . . ?
C706 C707 H70U 109.4 . . ?
H70T C707 H70U 109.5 . . ?
C706 C707 H70V 109.4 . . ?
H70T C707 H70V 109.5 . . ?
H70U C707 H70V 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
O3 C1 C2 C3 1(2) . . . . ?
O2 C1 C2 C3 180.0(12) . . . . ?
O3 C1 C2 C6 177.8(12) . . . . ?
O2 C1 C2 C6 -3(2) . . . . ?
O3 C1 C2 Fe1 87.1(18) . . . . ?
O2 C1 C2 Fe1 -94.0(17) . . . . ?
C6 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 177.4(14) . . . . ?
Fe1 C2 C3 C4 59.6(5) . . . . ?
C6 C2 C3 Fe1 -59.6(5) . . . . ?
C1 C2 C3 Fe1 117.8(12) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
Fe1 C3 C4 C5 59.0(5) . . . . ?
C2 C3 C4 Fe1 -59.0(5) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
Fe1 C4 C5 C6 58.8(4) . . . . ?
C3 C4 C5 Fe1 -58.8(4) . . . . ?
C3 C2 C6 C5 0.0 . . . . ?
C1 C2 C6 C5 -177.1(15) . . . . ?
Fe1 C2 C6 C5 -59.7(5) . . . . ?
C3 C2 C6 Fe1 59.7(5) . . . . ?
C1 C2 C6 Fe1 -117.4(13) . . . . ?
C4 C5 C6 C2 0.0 . . . . ?
Fe1 C5 C6 C2 59.2(5) . . . . ?
C4 C5 C6 Fe1 -59.2(5) . . . . ?
C11 C7 C8 C9 0.0 . . . . ?
Fe1 C7 C8 C9 58.2(5) . . . . ?
C11 C7 C8 Fe1 -58.2(5) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
Fe1 C8 C9 C10 59.6(4) . . . . ?
C7 C8 C9 Fe1 -59.6(4) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
Fe1 C9 C10 C11 60.2(5) . . . . ?
C8 C9 C10 Fe1 -60.2(5) . . . . ?
C9 C10 C11 C7 0.0 . . . . ?
Fe1 C10 C11 C7 59.2(4) . . . . ?
C9 C10 C11 Fe1 -59.2(4) . . . . ?
C8 C7 C11 C10 0.0 . . . . ?
Fe1 C7 C11 C10 -58.0(5) . . . . ?
C8 C7 C11 Fe1 58.0(5) . . . . ?
O5 C12 C13 C14 178.6(12) . . . . ?
O4 C12 C13 C14 -1(2) . . . . ?
O5 C12 C13 C17 -11(2) . . . . ?
O4 C12 C13 C17 169.3(12) . . . . ?
O5 C12 C13 Fe2 -96.9(16) . . . . ?
O4 C12 C13 Fe2 83.6(16) . . . . ?
C17 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C15 171.7(14) . . . . ?
Fe2 C13 C14 C15 59.7(5) . . . . ?
C17 C13 C14 Fe2 -59.7(5) . . . . ?
C12 C13 C14 Fe2 111.9(13) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
Fe2 C14 C15 C16 59.0(4) . . . . ?
C13 C14 C15 Fe2 -59.0(4) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
Fe2 C15 C16 C17 58.4(4) . . . . ?
C14 C15 C16 Fe2 -58.4(4) . . . . ?
C15 C16 C17 C13 0.0 . . . . ?
Fe2 C16 C17 C13 58.8(4) . . . . ?
C15 C16 C17 Fe2 -58.8(4) . . . . ?
C14 C13 C17 C16 0.0 . . . . ?
C12 C13 C17 C16 -171.5(15) . . . . ?
Fe2 C13 C17 C16 -59.6(4) . . . . ?
C14 C13 C17 Fe2 59.6(4) . . . . ?
C12 C13 C17 Fe2 -111.9(13) . . . . ?
C22 C18 C19 C20 0.0 . . . . ?
Fe2 C18 C19 C20 -59.3(5) . . . . ?
C22 C18 C19 Fe2 59.3(5) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
Fe2 C19 C20 C21 -58.5(5) . . . . ?
C18 C19 C20 Fe2 58.5(5) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
Fe2 C20 C21 C22 -58.6(5) . . . . ?
C19 C20 C21 Fe2 58.6(5) . . . . ?
C20 C21 C22 C18 0.0 . . . . ?
Fe2 C21 C22 C18 -59.4(5) . . . . ?
C20 C21 C22 Fe2 59.4(5) . . . . ?
C19 C18 C22 C21 0.0 . . . . ?
Fe2 C18 C22 C21 59.9(5) . . . . ?
C19 C18 C22 Fe2 -59.9(5) . . . . ?
O7 C23 C24 C25 0(3) . . . . ?
O6 C23 C24 C25 175.7(13) . . . . ?
O7 C23 C24 C28 163.3(15) . . . . ?
O6 C23 C24 C28 -21(2) . . . . ?
O7 C23 C24 Fe3 80(2) . . . . ?
O6 C23 C24 Fe3 -104.2(17) . . . . ?
C28 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C26 165.8(17) . . . . ?
Fe3 C24 C25 C26 59.5(6) . . . . ?
C28 C24 C25 Fe3 -59.5(6) . . . . ?
C23 C24 C25 Fe3 106.4(15) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
Fe3 C25 C26 C27 60.6(6) . . . . ?
C24 C25 C26 Fe3 -60.6(6) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
Fe3 C26 C27 C28 60.0(5) . . . . ?
C25 C26 C27 Fe3 -60.0(5) . . . . ?
C25 C24 C28 C27 0.0 . . . . ?
C23 C24 C28 C27 -165.6(17) . . . . ?
Fe3 C24 C28 C27 -58.2(5) . . . . ?
C25 C24 C28 Fe3 58.2(5) . . . . ?
C23 C24 C28 Fe3 -107.4(15) . . . . ?
C26 C27 C28 C24 0.0 . . . . ?
Fe3 C27 C28 C24 58.5(6) . . . . ?
C26 C27 C28 Fe3 -58.5(6) . . . . ?
C33 C29 C30 C31 0.0 . . . . ?
Fe3 C29 C30 C31 60.2(6) . . . . ?
C33 C29 C30 Fe3 -60.2(6) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
Fe3 C30 C31 C32 59.8(5) . . . . ?
C29 C30 C31 Fe3 -59.8(5) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
Fe3 C31 C32 C33 59.4(6) . . . . ?
C30 C31 C32 Fe3 -59.4(6) . . . . ?
C31 C32 C33 C29 0.0 . . . . ?
Fe3 C32 C33 C29 59.5(5) . . . . ?
C31 C32 C33 Fe3 -59.5(5) . . . . ?
C30 C29 C33 C32 0.0 . . . . ?
Fe3 C29 C33 C32 -60.0(6) . . . . ?
C30 C29 C33 Fe3 60.0(6) . . . . ?
O9 C34 C35 C36 164.7(13) . . . . ?
O8 C34 C35 C36 -17(2) . . . . ?
O9 C34 C35 C39 -18(2) . . . . ?
O8 C34 C35 C39 160.6(12) . . . . ?
O9 C34 C35 Fe4 -107.2(17) . . . . ?
O8 C34 C35 Fe4 70.9(18) . . . . ?
C39 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 178.1(16) . . . . ?
Fe4 C35 C36 C37 60.1(5) . . . . ?
C39 C35 C36 Fe4 -60.1(5) . . . . ?
C34 C35 C36 Fe4 118.0(14) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
Fe4 C36 C37 C38 59.7(4) . . . . ?
C35 C36 C37 Fe4 -59.7(4) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
Fe4 C37 C38 C39 59.1(4) . . . . ?
C36 C37 C38 Fe4 -59.1(4) . . . . ?
C36 C35 C39 C38 0.0 . . . . ?
C34 C35 C39 C38 -178.1(16) . . . . ?
Fe4 C35 C39 C38 -59.8(4) . . . . ?
C36 C35 C39 Fe4 59.8(4) . . . . ?
C34 C35 C39 Fe4 -118.3(14) . . . . ?
C37 C38 C39 C35 0.0 . . . . ?
Fe4 C38 C39 C35 59.1(4) . . . . ?
C37 C38 C39 Fe4 -59.1(4) . . . . ?
C44 C40 C41 C42 0.0 . . . . ?
Fe4 C40 C41 C42 -57.7(5) . . . . ?
C44 C40 C41 Fe4 57.7(5) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
Fe4 C41 C42 C43 -59.1(5) . . . . ?
C40 C41 C42 Fe4 59.1(5) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
Fe4 C42 C43 C44 -60.2(5) . . . . ?
C41 C42 C43 Fe4 60.2(5) . . . . ?
C42 C43 C44 C40 0.0 . . . . ?
Fe4 C43 C44 C40 -59.4(5) . . . . ?
C42 C43 C44 Fe4 59.4(5) . . . . ?
C41 C40 C44 C43 0.0 . . . . ?
Fe4 C40 C44 C43 57.9(5) . . . . ?
C41 C40 C44 Fe4 -57.9(5) . . . . ?
O11 C45 C46 C50 -2(2) . . . . ?
O10 C45 C46 C50 -174.4(11) . . . . ?
O11 C45 C46 C47 175.8(12) . . . . ?
O10 C45 C46 C47 2.8(19) . . . . ?
O11 C45 C46 Fe5 87.2(19) . . . . ?
O10 C45 C46 Fe5 -85.7(16) . . . . ?
C50 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C48 -177.7(14) . . . . ?
Fe5 C46 C47 C48 -59.8(5) . . . . ?
C50 C46 C47 Fe5 59.8(4) . . . . ?
C45 C46 C47 Fe5 -117.8(12) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
Fe5 C47 C48 C49 -59.2(5) . . . . ?
C46 C47 C48 Fe5 59.2(4) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
Fe5 C48 C49 C50 -58.4(4) . . . . ?
C47 C48 C49 Fe5 58.4(4) . . . . ?
C48 C49 C50 C46 0.0 . . . . ?
Fe5 C49 C50 C46 -58.5(4) . . . . ?
C48 C49 C50 Fe5 58.5(4) . . . . ?
C47 C46 C50 C49 0.0 . . . . ?
C45 C46 C50 C49 177.7(14) . . . . ?
Fe5 C46 C50 C49 59.3(4) . . . . ?
C47 C46 C50 Fe5 -59.3(4) . . . . ?
C45 C46 C50 Fe5 118.4(12) . . . . ?
C55 C51 C52 C53 0.0 . . . . ?
Fe5 C51 C52 C53 60.3(5) . . . . ?
C55 C51 C52 Fe5 -60.3(5) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
Fe5 C52 C53 C54 59.9(5) . . . . ?
C51 C52 C53 Fe5 -59.9(5) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
Fe5 C53 C54 C55 58.7(5) . . . . ?
C52 C53 C54 Fe5 -58.7(5) . . . . ?
C52 C51 C55 C54 0.0 . . . . ?
Fe5 C51 C55 C54 -59.3(5) . . . . ?
C52 C51 C55 Fe5 59.3(5) . . . . ?
C53 C54 C55 C51 0.0 . . . . ?
Fe5 C54 C55 C51 58.3(5) . . . . ?
C53 C54 C55 Fe5 -58.3(5) . . . . ?
O13 C56 C57 C58 -13(2) . . . . ?
O12 C56 C57 C58 170.2(12) . . . . ?
O13 C56 C57 C61 176.7(12) . . . . ?
O12 C56 C57 C61 0(2) . . . . ?
O13 C56 C57 Fe6 -98.3(15) . . . . ?
O12 C56 C57 Fe6 85.3(16) . . . . ?
C61 C57 C58 C59 0.0 . . . . ?
C56 C57 C58 C59 -171.5(15) . . . . ?
Fe6 C57 C58 C59 -59.6(5) . . . . ?
C61 C57 C58 Fe6 59.6(5) . . . . ?
C56 C57 C58 Fe6 -111.9(13) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
Fe6 C58 C59 C60 -58.3(5) . . . . ?
C57 C58 C59 Fe6 58.3(5) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
Fe6 C59 C60 C61 -58.1(5) . . . . ?
C58 C59 C60 Fe6 58.1(5) . . . . ?
C59 C60 C61 C57 0.0 . . . . ?
Fe6 C60 C61 C57 -59.3(5) . . . . ?
C59 C60 C61 Fe6 59.3(5) . . . . ?
C58 C57 C61 C60 0.0 . . . . ?
C56 C57 C61 C60 171.2(16) . . . . ?
Fe6 C57 C61 C60 60.2(5) . . . . ?
C58 C57 C61 Fe6 -60.2(5) . . . . ?
C56 C57 C61 Fe6 111.0(14) . . . . ?
C66 C62 C63 C64 0.0 . . . . ?
Fe6 C62 C63 C64 59.6(5) . . . . ?
C66 C62 C63 Fe6 -59.6(5) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
Fe6 C63 C64 C65 60.2(5) . . . . ?
C62 C63 C64 Fe6 -60.2(5) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
Fe6 C64 C65 C66 59.9(5) . . . . ?
C63 C64 C65 Fe6 -59.9(5) . . . . ?
C63 C62 C66 C65 0.0 . . . . ?
Fe6 C62 C66 C65 -59.0(5) . . . . ?
C63 C62 C66 Fe6 59.0(5) . . . . ?
C64 C65 C66 C62 0.0 . . . . ?
Fe6 C65 C66 C62 59.1(5) . . . . ?
C64 C65 C66 Fe6 -59.1(5) . . . . ?
O15 C67 C68 C69 -10.9(19) . . . . ?
O14 C67 C68 C69 166.7(10) . . . . ?
O15 C67 C68 C72 164.7(11) . . . . ?
O14 C67 C68 C72 -17.6(19) . . . . ?
O15 C67 C68 Fe7 73.9(18) . . . . ?
O14 C67 C68 Fe7 -108.4(13) . . . . ?
C72 C68 C69 C70 0.0 . . . . ?
C67 C68 C69 C70 176.4(12) . . . . ?
Fe7 C68 C69 C70 60.7(4) . . . . ?
C72 C68 C69 Fe7 -60.7(4) . . . . ?
C67 C68 C69 Fe7 115.7(11) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
Fe7 C69 C70 C71 59.9(4) . . . . ?
C68 C69 C70 Fe7 -59.9(4) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
Fe7 C70 C71 C72 58.3(4) . . . . ?
C69 C70 C71 Fe7 -58.3(4) . . . . ?
C70 C71 C72 C68 0.0 . . . . ?
Fe7 C71 C72 C68 58.0(4) . . . . ?
C70 C71 C72 Fe7 -58.0(4) . . . . ?
C69 C68 C72 C71 0.0 . . . . ?
C67 C68 C72 C71 -176.1(13) . . . . ?
Fe7 C68 C72 C71 -59.5(4) . . . . ?
C69 C68 C72 Fe7 59.5(4) . . . . ?
C67 C68 C72 Fe7 -116.6(11) . . . . ?
C77 C73 C74 C75 0.0 . . . . ?
Fe7 C73 C74 C75 -59.6(4) . . . . ?
C77 C73 C74 Fe7 59.6(4) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
Fe7 C74 C75 C76 -59.5(4) . . . . ?
C73 C74 C75 Fe7 59.5(4) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
Fe7 C75 C76 C77 -59.5(4) . . . . ?
C74 C75 C76 Fe7 59.5(4) . . . . ?
C75 C76 C77 C73 0.0 . . . . ?
Fe7 C76 C77 C73 -59.5(4) . . . . ?
C75 C76 C77 Fe7 59.5(4) . . . . ?
C74 C73 C77 C76 0.0 . . . . ?
Fe7 C73 C77 C76 59.6(4) . . . . ?
C74 C73 C77 Fe7 -59.6(4) . . . . ?
O17 C78 C79 C80 -171.8(12) . . . . ?
O16 C78 C79 C80 1(2) . . . . ?
O17 C78 C79 C83 2(2) . . . . ?
O16 C78 C79 C83 174.7(11) . . . . ?
O17 C78 C79 Fe8 -82.9(18) . . . . ?
O16 C78 C79 Fe8 90.3(16) . . . . ?
C83 C79 C80 C81 0.0 . . . . ?
C78 C79 C80 C81 174.2(15) . . . . ?
Fe8 C79 C80 C81 59.0(4) . . . . ?
C83 C79 C80 Fe8 -59.0(4) . . . . ?
C78 C79 C80 Fe8 115.3(13) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
Fe8 C80 C81 C82 58.2(5) . . . . ?
C79 C80 C81 Fe8 -58.2(5) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
Fe8 C81 C82 C83 59.2(4) . . . . ?
C80 C81 C82 Fe8 -59.2(4) . . . . ?
C81 C82 C83 C79 0.0 . . . . ?
Fe8 C82 C83 C79 60.8(5) . . . . ?
C81 C82 C83 Fe8 -60.8(5) . . . . ?
C80 C79 C83 C82 0.0 . . . . ?
C78 C79 C83 C82 -174.4(15) . . . . ?
Fe8 C79 C83 C82 -60.6(4) . . . . ?
C80 C79 C83 Fe8 60.6(4) . . . . ?
C78 C79 C83 Fe8 -113.8(13) . . . . ?
C88 C84 C85 C86 0.0 . . . . ?
Fe8 C84 C85 C86 -59.3(5) . . . . ?
C88 C84 C85 Fe8 59.3(5) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
Fe8 C85 C86 C87 -60.0(5) . . . . ?
C84 C85 C86 Fe8 60.0(5) . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
Fe8 C86 C87 C88 -59.8(5) . . . . ?
C85 C86 C87 Fe8 59.8(5) . . . . ?
C85 C84 C88 C87 0.0 . . . . ?
Fe8 C84 C88 C87 58.7(5) . . . . ?
C85 C84 C88 Fe8 -58.7(5) . . . . ?
C86 C87 C88 C84 0.0 . . . . ?
Fe8 C87 C88 C84 -59.0(5) . . . . ?
C86 C87 C88 Fe8 59.0(5) . . . . ?
O18 C89 C90 C94 -175.9(13) . . . . ?
O19 C89 C90 C94 4(2) . . . . ?
O18 C89 C90 C91 -8(3) . . . . ?
O19 C89 C90 C91 171.6(12) . . . . ?
O18 C89 C90 Fe9 -93.1(18) . . . . ?
O19 C89 C90 Fe9 86.8(18) . . . . ?
C94 C90 C91 C92 0.0 . . . . ?
C89 C90 C91 C92 -169.3(18) . . . . ?
Fe9 C90 C91 C92 -58.5(5) . . . . ?
C94 C90 C91 Fe9 58.5(5) . . . . ?
C89 C90 C91 Fe9 -110.8(15) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
Fe9 C91 C92 C93 -58.8(5) . . . . ?
C90 C91 C92 Fe9 58.8(5) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
Fe9 C92 C93 C94 -59.8(6) . . . . ?
C91 C92 C93 Fe9 59.8(6) . . . . ?
C92 C93 C94 C90 0.0 . . . . ?
Fe9 C93 C94 C90 -60.0(5) . . . . ?
C92 C93 C94 Fe9 60.0(5) . . . . ?
C91 C90 C94 C93 0.0 . . . . ?
C89 C90 C94 C93 169.5(18) . . . . ?
Fe9 C90 C94 C93 59.2(6) . . . . ?
C91 C90 C94 Fe9 -59.2(6) . . . . ?
C89 C90 C94 Fe9 110.2(15) . . . . ?
C99 C95 C96 C97 0.0 . . . . ?
Fe9 C95 C96 C97 58.4(6) . . . . ?
C99 C95 C96 Fe9 -58.4(6) . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
Fe9 C96 C97 C98 60.0(6) . . . . ?
C95 C96 C97 Fe9 -60.0(6) . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
Fe9 C97 C98 C99 60.0(6) . . . . ?
C96 C97 C98 Fe9 -60.0(6) . . . . ?
C97 C98 C99 C95 0.0 . . . . ?
Fe9 C98 C99 C95 58.4(6) . . . . ?
C97 C98 C99 Fe9 -58.4(6) . . . . ?
C96 C95 C99 C98 0.0 . . . . ?
Fe9 C95 C99 C98 -57.5(6) . . . . ?
C96 C95 C99 Fe9 57.5(6) . . . . ?
O22 C101 C102 C103 -4(2) . . . . ?
O23 C101 C102 C103 178.4(10) . . . . ?
O22 C101 C102 C106 -175.4(11) . . . . ?
O23 C101 C102 C106 7(2) . . . . ?
O22 C101 C102 Fe21 -89.0(17) . . . . ?
O23 C101 C102 Fe21 93.2(16) . . . . ?
C106 C102 C103 C104 0.0 . . . . ?
C101 C102 C103 C104 -173.1(13) . . . . ?
Fe21 C102 C103 C104 -58.2(4) . . . . ?
C106 C102 C103 Fe21 58.2(4) . . . . ?
C101 C102 C103 Fe21 -114.9(12) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
Fe21 C103 C104 C105 -59.0(4) . . . . ?
C102 C103 C104 Fe21 59.0(4) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
Fe21 C104 C105 C106 -60.0(4) . . . . ?
C103 C104 C105 Fe21 60.0(4) . . . . ?
C104 C105 C106 C102 0.0 . . . . ?
Fe21 C105 C106 C102 -59.9(4) . . . . ?
C104 C105 C106 Fe21 59.9(4) . . . . ?
C103 C102 C106 C105 0.0 . . . . ?
C101 C102 C106 C105 172.7(14) . . . . ?
Fe21 C102 C106 C105 58.7(4) . . . . ?
C103 C102 C106 Fe21 -58.7(4) . . . . ?
C101 C102 C106 Fe21 114.0(13) . . . . ?
C111 C107 C108 C109 0.0 . . . . ?
Fe21 C107 C108 C109 -58.8(4) . . . . ?
C111 C107 C108 Fe21 58.8(4) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
Fe21 C108 C109 C110 -58.1(4) . . . . ?
C107 C108 C109 Fe21 58.1(4) . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
Fe21 C109 C110 C111 -59.2(4) . . . . ?
C108 C109 C110 Fe21 59.2(4) . . . . ?
C109 C110 C111 C107 0.0 . . . . ?
Fe21 C110 C111 C107 -60.7(4) . . . . ?
C109 C110 C111 Fe21 60.7(4) . . . . ?
C108 C107 C111 C110 0.0 . . . . ?
Fe21 C107 C111 C110 60.4(4) . . . . ?
C108 C107 C111 Fe21 -60.4(4) . . . . ?
O25 C112 C113 C117 176.4(12) . . . . ?
O24 C112 C113 C117 -4(2) . . . . ?
O25 C112 C113 C114 2(2) . . . . ?
O24 C112 C113 C114 -178.0(12) . . . . ?
O25 C112 C113 Fe22 88.5(17) . . . . ?
O24 C112 C113 Fe22 -91.4(16) . . . . ?
C117 C113 C114 C115 0.0 . . . . ?
C112 C113 C114 C115 175.3(15) . . . . ?
Fe22 C113 C114 C115 60.9(5) . . . . ?
C117 C113 C114 Fe22 -60.9(5) . . . . ?
C112 C113 C114 Fe22 114.4(13) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
Fe22 C114 C115 C116 59.6(5) . . . . ?
C113 C114 C115 Fe22 -59.6(5) . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
Fe22 C115 C116 C117 58.2(4) . . . . ?
C114 C115 C116 Fe22 -58.2(4) . . . . ?
C114 C113 C117 C116 0.0 . . . . ?
C112 C113 C117 C116 -175.3(15) . . . . ?
Fe22 C113 C117 C116 -60.2(5) . . . . ?
C114 C113 C117 Fe22 60.2(5) . . . . ?
C112 C113 C117 Fe22 -115.2(13) . . . . ?
C115 C116 C117 C113 0.0 . . . . ?
Fe22 C116 C117 C113 58.5(5) . . . . ?
C115 C116 C117 Fe22 -58.5(5) . . . . ?
C122 C118 C119 C120 0.0 . . . . ?
Fe22 C118 C119 C120 59.1(5) . . . . ?
C122 C118 C119 Fe22 -59.1(5) . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
Fe22 C119 C120 C121 61.3(5) . . . . ?
C118 C119 C120 Fe22 -61.3(5) . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
Fe22 C120 C121 C122 61.3(5) . . . . ?
C119 C120 C121 Fe22 -61.3(5) . . . . ?
C120 C121 C122 C118 0.0 . . . . ?
Fe22 C121 C122 C118 59.2(5) . . . . ?
C120 C121 C122 Fe22 -59.2(5) . . . . ?
C119 C118 C122 C121 0.0 . . . . ?
Fe22 C118 C122 C121 -57.9(5) . . . . ?
C119 C118 C122 Fe22 57.9(5) . . . . ?
O26 C123 C124 C128 -1(2) . . . . ?
O27 C123 C124 C128 175.3(11) . . . . ?
O26 C123 C124 C125 179.0(12) . . . . ?
O27 C123 C124 C125 -5(2) . . . . ?
O26 C123 C124 Fe23 -90.1(17) . . . . ?
O27 C123 C124 Fe23 86.3(17) . . . . ?
C128 C124 C125 C126 0.0 . . . . ?
C123 C124 C125 C126 179.8(14) . . . . ?
Fe23 C124 C125 C126 59.6(5) . . . . ?
C128 C124 C125 Fe23 -59.6(5) . . . . ?
C123 C124 C125 Fe23 120.2(13) . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
Fe23 C125 C126 C127 58.1(5) . . . . ?
C124 C125 C126 Fe23 -58.1(5) . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
Fe23 C126 C127 C128 58.3(4) . . . . ?
C125 C126 C127 Fe23 -58.3(4) . . . . ?
C126 C127 C128 C124 0.0 . . . . ?
Fe23 C127 C128 C124 60.0(5) . . . . ?
C126 C127 C128 Fe23 -60.0(5) . . . . ?
C125 C124 C128 C127 0.0 . . . . ?
C123 C124 C128 C127 -179.8(14) . . . . ?
Fe23 C124 C128 C127 -60.8(5) . . . . ?
C125 C124 C128 Fe23 60.8(5) . . . . ?
C123 C124 C128 Fe23 -119.0(13) . . . . ?
C133 C129 C130 C131 0.0 . . . . ?
Fe23 C129 C130 C131 -59.3(4) . . . . ?
C133 C129 C130 Fe23 59.3(4) . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
Fe23 C130 C131 C132 -59.2(5) . . . . ?
C129 C130 C131 Fe23 59.2(5) . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
Fe23 C131 C132 C133 -59.3(4) . . . . ?
C130 C131 C132 Fe23 59.3(4) . . . . ?
C131 C132 C133 C129 0.0 . . . . ?
Fe23 C132 C133 C129 -59.5(4) . . . . ?
C131 C132 C133 Fe23 59.5(4) . . . . ?
C130 C129 C133 C132 0.0 . . . . ?
Fe23 C129 C133 C132 59.5(5) . . . . ?
C130 C129 C133 Fe23 -59.5(5) . . . . ?
O28 C134 C135 C139 -6(2) . . . . ?
O29 C134 C135 C139 176.2(12) . . . . ?
O28 C134 C135 C136 168.9(12) . . . . ?
O29 C134 C135 C136 -9(2) . . . . ?
O28 C134 C135 Fe24 81.4(18) . . . . ?
O29 C134 C135 Fe24 -96.7(16) . . . . ?
C139 C135 C136 C137 0.0 . . . . ?
C134 C135 C136 C137 -175.3(15) . . . . ?
Fe24 C135 C136 C137 -60.9(5) . . . . ?
C139 C135 C136 Fe24 60.9(5) . . . . ?
C134 C135 C136 Fe24 -114.4(14) . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
Fe24 C136 C137 C138 -58.9(4) . . . . ?
C135 C136 C137 Fe24 58.9(4) . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
Fe24 C137 C138 C139 -57.7(5) . . . . ?
C136 C137 C138 Fe24 57.7(5) . . . . ?
C136 C135 C139 C138 0.0 . . . . ?
C134 C135 C139 C138 175.4(15) . . . . ?
Fe24 C135 C139 C138 60.9(5) . . . . ?
C136 C135 C139 Fe24 -60.9(5) . . . . ?
C134 C135 C139 Fe24 114.5(14) . . . . ?
C137 C138 C139 C135 0.0 . . . . ?
Fe24 C138 C139 C135 -58.9(4) . . . . ?
C137 C138 C139 Fe24 58.9(4) . . . . ?
C144 C140 C141 C142 0.0 . . . . ?
Fe24 C140 C141 C142 59.5(5) . . . . ?
C144 C140 C141 Fe24 -59.5(5) . . . . ?
C140 C141 C142 C143 0.0 . . . . ?
Fe24 C141 C142 C143 58.0(5) . . . . ?
C140 C141 C142 Fe24 -58.0(5) . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
Fe24 C142 C143 C144 57.9(5) . . . . ?
C141 C142 C143 Fe24 -57.9(5) . . . . ?
C141 C140 C144 C143 0.0 . . . . ?
Fe24 C140 C144 C143 -60.5(5) . . . . ?
C141 C140 C144 Fe24 60.5(5) . . . . ?
C142 C143 C144 C140 0.0 . . . . ?
Fe24 C143 C144 C140 59.5(5) . . . . ?
C142 C143 C144 Fe24 -59.5(5) . . . . ?
C150 C146 C147 C148 0.0 . . . . ?
Fe5' C146 C147 C148 62.0(6) . . . . ?
Fe5C C146 C147 C148 -65.0(6) . . . . ?
C150 C146 C147 C145 -175.9(17) . . . . ?
Fe5' C146 C147 C145 -113.9(15) . . . . ?
Fe5C C146 C147 C145 119.1(15) . . . . ?
C150 C146 C147 Fe5' -62.0(6) . . . . ?
Fe5C C146 C147 Fe5' -127.1(6) . . . . ?
C150 C146 C147 Fe5C 65.0(6) . . . . ?
Fe5' C146 C147 Fe5C 127.1(6) . . . . ?
O31 C145 C147 C148 -5(2) . . . . ?
O30 C145 C147 C148 177.3(14) . . . . ?
O31 C145 C147 C146 169.9(14) . . . . ?
O30 C145 C147 C146 -8(2) . . . . ?
O31 C145 C147 Fe5' 83.7(19) . . . . ?
O30 C145 C147 Fe5' -93.7(18) . . . . ?
O31 C145 C147 Fe5C -99.5(19) . . . . ?
O30 C145 C147 Fe5C 83(2) . . . . ?
C146 C147 C148 C149 0.0 . . . . ?
C145 C147 C148 C149 175.9(17) . . . . ?
Fe5' C147 C148 C149 60.9(6) . . . . ?
Fe5C C147 C148 C149 -63.5(7) . . . . ?
C146 C147 C148 Fe5' -60.9(6) . . . . ?
C145 C147 C148 Fe5' 115.0(15) . . . . ?
Fe5C C147 C148 Fe5' -124.4(8) . . . . ?
C146 C147 C148 Fe5C 63.5(7) . . . . ?
C145 C147 C148 Fe5C -120.6(16) . . . . ?
Fe5' C147 C148 Fe5C 124.4(8) . . . . ?
C147 C148 C149 C150 0.0 . . . . ?
Fe5' C148 C149 C150 57.9(6) . . . . ?
Fe5C C148 C149 C150 -59.0(6) . . . . ?
C147 C148 C149 Fe5' -57.9(6) . . . . ?
Fe5C C148 C149 Fe5' -117.0(7) . . . . ?
C147 C148 C149 Fe5C 59.0(6) . . . . ?
Fe5' C148 C149 Fe5C 117.0(7) . . . . ?
C147 C146 C150 C149 0.0 . . . . ?
Fe5' C146 C150 C149 -59.7(6) . . . . ?
Fe5C C146 C150 C149 61.3(7) . . . . ?
C147 C146 C150 Fe5' 59.7(6) . . . . ?
Fe5C C146 C150 Fe5' 121.0(8) . . . . ?
C147 C146 C150 Fe5C -61.3(7) . . . . ?
Fe5' C146 C150 Fe5C -121.0(8) . . . . ?
C148 C149 C150 C146 0.0 . . . . ?
Fe5' C149 C150 C146 57.3(5) . . . . ?
Fe5C C149 C150 C146 -57.7(6) . . . . ?
C148 C149 C150 Fe5' -57.3(5) . . . . ?
Fe5C C149 C150 Fe5' -115.0(6) . . . . ?
C148 C149 C150 Fe5C 57.7(6) . . . . ?
Fe5' C149 C150 Fe5C 115.0(6) . . . . ?
O32 C156 C157 C161 167.6(11) . . . . ?
O33 C156 C157 C161 -12.7(19) . . . . ?
O32 C156 C157 C158 -5(2) . . . . ?
O33 C156 C157 C158 174.4(10) . . . . ?
O32 C156 C157 Fe26 79.4(17) . . . . ?
O33 C156 C157 Fe26 -100.9(14) . . . . ?
C161 C157 C158 C159 0.0 . . . . ?
C156 C157 C158 C159 174.2(12) . . . . ?
Fe26 C157 C158 C159 59.4(4) . . . . ?
C161 C157 C158 Fe26 -59.4(4) . . . . ?
C156 C157 C158 Fe26 114.7(11) . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
Fe26 C158 C159 C160 59.7(4) . . . . ?
C157 C158 C159 Fe26 -59.7(4) . . . . ?
C158 C159 C160 C161 0.0 . . . . ?
Fe26 C159 C160 C161 59.4(4) . . . . ?
C158 C159 C160 Fe26 -59.4(4) . . . . ?
C158 C157 C161 C160 0.0 . . . . ?
C156 C157 C161 C160 -173.9(13) . . . . ?
Fe26 C157 C161 C160 -58.9(4) . . . . ?
C158 C157 C161 Fe26 58.9(4) . . . . ?
C156 C157 C161 Fe26 -114.9(11) . . . . ?
C159 C160 C161 C157 0.0 . . . . ?
Fe26 C160 C161 C157 58.9(4) . . . . ?
C159 C160 C161 Fe26 -58.9(4) . . . . ?
C166 C162 C163 C164 0.0 . . . . ?
Fe26 C162 C163 C164 -58.6(4) . . . . ?
C166 C162 C163 Fe26 58.6(4) . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
Fe26 C163 C164 C165 -60.5(4) . . . . ?
C162 C163 C164 Fe26 60.5(4) . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
Fe26 C164 C165 C166 -60.9(4) . . . . ?
C163 C164 C165 Fe26 60.9(4) . . . . ?
C163 C162 C166 C165 0.0 . . . . ?
Fe26 C162 C166 C165 57.9(4) . . . . ?
C163 C162 C166 Fe26 -57.9(4) . . . . ?
C164 C165 C166 C162 0.0 . . . . ?
Fe26 C165 C166 C162 -59.4(4) . . . . ?
C164 C165 C166 Fe26 59.4(4) . . . . ?
O34 C167 C168 C172 -30(2) . . . . ?
O35 C167 C168 C172 158.2(12) . . . . ?
O34 C167 C168 C169 163.2(12) . . . . ?
O35 C167 C168 C169 -9(2) . . . . ?
O34 C167 C168 Fe27 -114.0(15) . . . . ?
O35 C167 C168 Fe27 73.8(18) . . . . ?
C172 C168 C169 C170 0.0 . . . . ?
C167 C168 C169 C170 169.1(15) . . . . ?
Fe27 C168 C169 C170 58.0(4) . . . . ?
C172 C168 C169 Fe27 -58.0(4) . . . . ?
C167 C168 C169 Fe27 111.1(13) . . . . ?
C168 C169 C170 C171 0.0 . . . . ?
Fe27 C169 C170 C171 59.7(4) . . . . ?
C168 C169 C170 Fe27 -59.7(4) . . . . ?
C169 C170 C171 C172 0.0 . . . . ?
Fe27 C170 C171 C172 60.5(4) . . . . ?
C169 C170 C171 Fe27 -60.5(4) . . . . ?
C169 C168 C172 C171 0.0 . . . . ?
C167 C168 C172 C171 -168.9(15) . . . . ?
Fe27 C168 C172 C171 -57.8(4) . . . . ?
C169 C168 C172 Fe27 57.8(4) . . . . ?
C167 C168 C172 Fe27 -111.1(13) . . . . ?
C170 C171 C172 C168 0.0 . . . . ?
Fe27 C171 C172 C168 59.3(4) . . . . ?
C170 C171 C172 Fe27 -59.3(4) . . . . ?
C177 C173 C174 C175 0.0 . . . . ?
Fe27 C173 C174 C175 58.5(5) . . . . ?
C177 C173 C174 Fe27 -58.5(5) . . . . ?
C173 C174 C175 C176 0.0 . . . . ?
Fe27 C174 C175 C176 58.1(5) . . . . ?
C173 C174 C175 Fe27 -58.1(5) . . . . ?
C174 C175 C176 C177 0.0 . . . . ?
Fe27 C175 C176 C177 59.3(5) . . . . ?
C174 C175 C176 Fe27 -59.3(5) . . . . ?
C175 C176 C177 C173 0.0 . . . . ?
Fe27 C176 C177 C173 60.4(5) . . . . ?
C175 C176 C177 Fe27 -60.4(5) . . . . ?
C174 C173 C177 C176 0.0 . . . . ?
Fe27 C173 C177 C176 -59.9(5) . . . . ?
C174 C173 C177 Fe27 59.9(5) . . . . ?
O36 C178 C179 C183 -175.9(13) . . . . ?
O37 C178 C179 C183 -1(2) . . . . ?
O36 C178 C179 C180 -2(2) . . . . ?
O37 C178 C179 C180 172.7(12) . . . . ?
O36 C178 C179 Fe28 -90.2(18) . . . . ?
O37 C178 C179 Fe28 84.7(19) . . . . ?
C183 C179 C180 C181 0.0 . . . . ?
C178 C179 C180 C181 -174.6(16) . . . . ?
Fe28 C179 C180 C181 -60.6(5) . . . . ?
C183 C179 C180 Fe28 60.6(5) . . . . ?
C178 C179 C180 Fe28 -114.0(14) . . . . ?
C179 C180 C181 C182 0.0 . . . . ?
Fe28 C180 C181 C182 -58.9(5) . . . . ?
C179 C180 C181 Fe28 58.9(5) . . . . ?
C180 C181 C182 C183 0.0 . . . . ?
Fe28 C181 C182 C183 -58.0(5) . . . . ?
C180 C181 C182 Fe28 58.0(5) . . . . ?
C180 C179 C183 C182 0.0 . . . . ?
C178 C179 C183 C182 174.8(15) . . . . ?
Fe28 C179 C183 C182 60.7(5) . . . . ?
C180 C179 C183 Fe28 -60.7(5) . . . . ?
C178 C179 C183 Fe28 114.1(13) . . . . ?
C181 C182 C183 C179 0.0 . . . . ?
Fe28 C182 C183 C179 -59.1(5) . . . . ?
C181 C182 C183 Fe28 59.1(5) . . . . ?
C188 C184 C185 C186 0.0 . . . . ?
Fe28 C184 C185 C186 60.4(5) . . . . ?
C188 C184 C185 Fe28 -60.4(5) . . . . ?
C184 C185 C186 C187 0.0 . . . . ?
Fe28 C185 C186 C187 61.3(5) . . . . ?
C184 C185 C186 Fe28 -61.3(5) . . . . ?
C185 C186 C187 C188 0.0 . . . . ?
Fe28 C186 C187 C188 59.8(5) . . . . ?
C185 C186 C187 Fe28 -59.8(5) . . . . ?
C185 C184 C188 C187 0.0 . . . . ?
Fe28 C184 C188 C187 -58.5(5) . . . . ?
C185 C184 C188 Fe28 58.5(5) . . . . ?
C186 C187 C188 C184 0.0 . . . . ?
Fe28 C187 C188 C184 58.1(5) . . . . ?
C186 C187 C188 Fe28 -58.1(5) . . . . ?
O38 C189 C190 C194 -13(3) . . . . ?
O39 C189 C190 C194 173.3(17) . . . . ?
O38 C189 C190 C191 176.7(16) . . . . ?
O39 C189 C190 C191 3(3) . . . . ?
O38 C189 C190 Fe29 -100.5(16) . . . . ?
O39 C189 C190 Fe29 86.2(17) . . . . ?
C194 C190 C191 C192 2(2) . . . . ?
C189 C190 C191 C192 173.3(16) . . . . ?
Fe29 C190 C191 C192 61.5(13) . . . . ?
C194 C190 C191 Fe29 -59.4(14) . . . . ?
C189 C190 C191 Fe29 111.9(17) . . . . ?
C190 C191 C192 C193 0(2) . . . . ?
Fe29 C191 C192 C193 60.4(14) . . . . ?
C190 C191 C192 Fe29 -60.2(12) . . . . ?
C191 C192 C193 C194 -2(2) . . . . ?
Fe29 C192 C193 C194 56.8(14) . . . . ?
C191 C192 C193 Fe29 -59.1(14) . . . . ?
C192 C193 C194 C190 3(2) . . . . ?
Fe29 C193 C194 C190 59.6(12) . . . . ?
C192 C193 C194 Fe29 -56.2(14) . . . . ?
C191 C190 C194 C193 -3(2) . . . . ?
C189 C190 C194 C193 -174.2(17) . . . . ?
Fe29 C190 C194 C193 -61.9(13) . . . . ?
C191 C190 C194 Fe29 58.4(14) . . . . ?
C189 C190 C194 Fe29 -112.3(19) . . . . ?
C199 C195 C196 C197 0(2) . . . . ?
Fe29 C195 C196 C197 -58.3(14) . . . . ?
C199 C195 C196 Fe29 58.0(15) . . . . ?
C195 C196 C197 C198 -2(2) . . . . ?
Fe29 C196 C197 C198 -60.3(13) . . . . ?
C195 C196 C197 Fe29 58.4(14) . . . . ?
C196 C197 C198 C199 4(2) . . . . ?
Fe29 C197 C198 C199 -58.6(14) . . . . ?
C196 C197 C198 Fe29 62.2(14) . . . . ?
C197 C198 C199 C195 -4(2) . . . . ?
Fe29 C198 C199 C195 -61.6(15) . . . . ?
C197 C198 C199 Fe29 57.7(14) . . . . ?
C196 C195 C199 C198 3(2) . . . . ?
Fe29 C195 C199 C198 61.0(15) . . . . ?
C196 C195 C199 Fe29 -58.3(14) . . . . ?
C304 C205 C206 C207 176.7(18) . . . . ?
N1 C208 C210 C311 -172(2) . . . . ?
N1 C212 C213 C214 173.5(17) . . . . ?
C212 C213 C214 C315 68(3) . . . . ?
N3 C232 C233 C334 -175.3(19) . . . . ?
N3 C244 C245 C246 -178.7(17) . . . . ?
C244 C245 C246 C247 -179.7(19) . . . . ?
C206 C205 C304 N1 178.4(17) . . . . ?
C208 C210 C311 C209 -166(3) . . . . ?
C232 C233 C334 C335 -163(3) . . . . ?
N3 C236 C337 C238 172.9(16) . . . . ?
C239 C238 C337 C236 70(3) . . . . ?
N3 C240 C341 C242 165.2(18) . . . . ?
C243 C242 C341 C240 -174.3(19) . . . . ?
O3 C1 O2 Gd1 -11.1(18) . . . . ?
C2 C1 O2 Gd1 170.0(12) . . . . ?
O2 C1 O3 Gd1 11.2(18) . . . . ?
C2 C1 O3 Gd1 -170.0(13) . . . . ?
O5 C12 O4 Gd1 1.8(18) . . . . ?
C13 C12 O4 Gd1 -178.7(12) . . . . ?
O4 C12 O5 Gd3 -160(3) . . . . ?
C13 C12 O5 Gd3 21(5) . . . . ?
O4 C12 O5 Gd1 -1.7(17) . . . . ?
C13 C12 O5 Gd1 178.8(14) . . . . ?
O7 C23 O6 Gd3 -9.0(19) . . . . ?
C24 C23 O6 Gd3 175.2(14) . . . . ?
O6 C23 O7 Gd3 9.0(19) . . . . ?
C24 C23 O7 Gd3 -175.5(16) . . . . ?
O9 C34 O8 Gd3 25(3) . . . . ?
C35 C34 O8 Gd3 -153.5(12) . . . . ?
O8 C34 O9 Gd2 19(3) . . . . ?
C35 C34 O9 Gd2 -163.3(10) . . . . ?
O11 C45 O10 Gd2 -4.6(16) . . . . ?
C46 C45 O10 Gd2 168.6(11) . . . . ?
O10 C45 O11 Gd2 4.4(16) . . . . ?
C46 C45 O11 Gd2 -168.4(13) . . . . ?
O13 C56 O12 Gd1 17(3) . . . . ?
C57 C56 O12 Gd1 -167.4(10) . . . . ?
O12 C56 O13 Gd3 19(3) . . . . ?
C57 C56 O13 Gd3 -157.4(10) . . . . ?
O15 C67 O14 Gd1 2(2) . . . . ?
C68 C67 O14 Gd1 -175.0(8) . . . . ?
O14 C67 O15 Gd2 42(3) . . . . ?
C68 C67 O15 Gd2 -140.7(12) . . . . ?
O17 C78 O16 Gd1 -136.3(19) . . . . ?
C79 C78 O16 Gd1 50(3) . . . . ?
O17 C78 O16 Gd2 -3.6(15) . . . . ?
C79 C78 O16 Gd2 -177.0(13) . . . . ?
O16 C78 O17 Gd2 3.7(16) . . . . ?
C79 C78 O17 Gd2 176.9(13) . . . . ?
O19 C89 O18 Gd2 -142(3) . . . . ?
C90 C89 O18 Gd2 38(5) . . . . ?
O19 C89 O18 Gd3 -8.4(16) . . . . ?
C90 C89 O18 Gd3 171.5(16) . . . . ?
O18 C89 O19 Gd3 9.3(18) . . . . ?
C90 C89 O19 Gd3 -170.7(13) . . . . ?
O23 C101 O22 Gd4 -9.0(16) . . . . ?
C102 C101 O22 Gd4 173.3(13) . . . . ?
O22 C101 O23 Gd4 9.0(15) . . . . ?
C102 C101 O23 Gd4 -173.2(12) . . . . ?
O25 C112 O24 Gd4 -0.3(18) . . . . ?
C113 C112 O24 Gd4 179.6(12) . . . . ?
O24 C112 O25 Gd6 -125(2) . . . . ?
C113 C112 O25 Gd6 55(4) . . . . ?
Gd4 C112 O25 Gd6 -125(3) . . . . ?
O24 C112 O25 Gd4 0.3(17) . . . . ?
C113 C112 O25 Gd4 -179.6(13) . . . . ?
O27 C123 O26 Gd6 -7.9(16) . . . . ?
C124 C123 O26 Gd6 168.4(12) . . . . ?
O26 C123 O27 Gd6 8.0(16) . . . . ?
C124 C123 O27 Gd6 -168.5(12) . . . . ?
O29 C134 O28 Gd6 16(3) . . . . ?
C135 C134 O28 Gd6 -161.6(11) . . . . ?
O28 C134 O29 Gd5 19(3) . . . . ?
C135 C134 O29 Gd5 -163.2(9) . . . . ?
O31 C145 O30 Gd5 -5.3(19) . . . . ?
C147 C145 O30 Gd5 172.1(14) . . . . ?
O30 C145 O31 Gd5 5.3(19) . . . . ?
C147 C145 O31 Gd5 -172.1(14) . . . . ?
O33 C156 O32 Gd4 56(3) . . . . ?
C157 C156 O32 Gd4 -124.5(17) . . . . ?
O32 C156 O33 Gd6 10(2) . . . . ?
C157 C156 O33 Gd6 -169.9(8) . . . . ?
O35 C167 O34 Gd4 12(3) . . . . ?
C168 C167 O34 Gd4 -159.7(10) . . . . ?
O34 C167 O35 Gd5 27(3) . . . . ?
C168 C167 O35 Gd5 -162.2(10) . . . . ?
O37 C178 O36 Gd4 -159(3) . . . . ?
C179 C178 O36 Gd4 16(5) . . . . ?
Gd5 C178 O36 Gd4 -154(4) . . . . ?
O37 C178 O36 Gd5 -5.0(16) . . . . ?
C179 C178 O36 Gd5 170.1(15) . . . . ?
O36 C178 O37 Gd5 5.4(17) . . . . ?
C179 C178 O37 Gd5 -169.9(13) . . . . ?
O39 C189 O38 Gd5 -147(3) . . . . ?
C190 C189 O38 Gd5 40(5) . . . . ?
O39 C189 O38 Gd6 -4.6(17) . . . . ?
C190 C189 O38 Gd6 -177.4(14) . . . . ?
O38 C189 O39 Gd6 4.9(18) . . . . ?
C190 C189 O39 Gd6 177.8(13) . . . . ?
C205 C304 N1 C20J 55(2) . . . . ?
C205 C304 N1 C208 -69(2) . . . . ?
C205 C304 N1 C212 172.8(18) . . . . ?
C210 C208 N1 C20J 65(3) . . . . ?
C210 C208 N1 C304 -170(2) . . . . ?
C210 C208 N1 C212 -51(3) . . . . ?
C213 C212 N1 C20J -170(2) . . . . ?
C213 C212 N1 C304 68(3) . . . . ?
C213 C212 N1 C208 -50(3) . . . . ?
C233 C232 N3 C240 65(3) . . . . ?
C233 C232 N3 C244 -171.4(19) . . . . ?
C233 C232 N3 C236 -54(2) . . . . ?
C341 C240 N3 C232 165.7(19) . . . . ?
C341 C240 N3 C244 43(3) . . . . ?
C341 C240 N3 C236 -71(2) . . . . ?
C245 C244 N3 C232 -66(2) . . . . ?
C245 C244 N3 C240 60(2) . . . . ?
C245 C244 N3 C236 172.8(16) . . . . ?
C337 C236 N3 C232 -50(2) . . . . ?
C337 C236 N3 C240 -175.0(18) . . . . ?
C337 C236 N3 C244 68(2) . . . . ?
C203 C202 C20I C20J -166(3) . . . . ?
C202 C20I C20J N1 -178(2) . . . . ?
C304 N1 C20J C20I 46(3) . . . . ?
C208 N1 C20J C20I 168(2) . . . . ?
C212 N1 C20J C20I -74(3) . . . . ?
C13N N1N C5N C6N 57(3) . . . . ?
C9N N1N C5N C6N -59(3) . . . . ?
C1N N1N C5N C6N -175(2) . . . . ?
C1N C2N C3N C4N -176(2) . . . . ?
C8N C7N C6N C5N -176(2) . . . . ?
N1N C5N C6N C7N -177(2) . . . . ?
C5N N1N C13N C14N 175(2) . . . . ?
C9N N1N C13N C14N -66(3) . . . . ?
C1N N1N C13N C14N 49(3) . . . . ?
C3N C2N C1N N1N -172.2(19) . . . . ?
C5N N1N C1N C2N -71(2) . . . . ?
C13N N1N C1N C2N 57(3) . . . . ?
C9N N1N C1N C2N 170.2(18) . . . . ?
N1N C13N C14N C15N -149(2) . . . . ?
C5N N1N C9N C10N -54(3) . . . . ?
C13N N1N C9N C10N -175(2) . . . . ?
C1N N1N C9N C10N 65(3) . . . . ?
C11N C10N C9N N1N 173(2) . . . . ?
C504 C500 C501 C502 0.0 . . . . ?
Fe5' C500 C501 C502 -57.7(8) . . . . ?
C504 C500 C501 Fe5' 57.7(8) . . . . ?
C500 C501 C502 C503 0.0 . . . . ?
Fe5' C501 C502 C503 -59.3(7) . . . . ?
C500 C501 C502 Fe5' 59.3(7) . . . . ?
C501 C502 C503 C504 0.0 . . . . ?
Fe5' C502 C503 C504 -61.3(9) . . . . ?
C501 C502 C503 Fe5' 61.3(9) . . . . ?
C501 C500 C504 C503 0.0 . . . . ?
Fe5' C500 C504 C503 58.7(8) . . . . ?
C501 C500 C504 Fe5' -58.7(8) . . . . ?
C502 C503 C504 C500 0.0 . . . . ?
Fe5' C503 C504 C500 -60.9(8) . . . . ?
C502 C503 C504 Fe5' 60.9(8) . . . . ?
C13N C14N C15N C16N 67(4) . . . . ?
C514 C510 C511 C512 0.0 . . . . ?
Fe5C C510 C511 C512 64.6(4) . . . . ?
C514 C510 C511 Fe5C -64.6(4) . . . . ?
C510 C511 C512 C513 0.0 . . . . ?
Fe5C C511 C512 C513 58.3(13) . . . . ?
C510 C511 C512 Fe5C -58.3(13) . . . . ?
C511 C512 C513 C514 0.0 . . . . ?
Fe5C C512 C513 C514 58.3(13) . . . . ?
C511 C512 C513 Fe5C -58.3(13) . . . . ?
C511 C510 C514 C513 0.0 . . . . ?
Fe5C C510 C514 C513 -69.0(14) . . . . ?
C511 C510 C514 Fe5C 69.0(14) . . . . ?
C512 C513 C514 C510 0.0 . . . . ?
Fe5C C513 C514 C510 64.7(4) . . . . ?
C512 C513 C514 Fe5C -64.7(4) . . . . ?
C701 C700 N2N C712 -94(15) . . . . ?
C701 C700 N2N C704 139(14) . . . . ?
C701 C700 N2N C708 23(18) . . . . ?
C700 N2N C712 C713 -147(9) . . . . ?
C704 N2N C712 C713 -15(12) . . . . ?
C708 N2N C712 C713 96(10) . . . . ?
C700 N2N C704 C705 59(6) . . . . ?
C712 N2N C704 C705 -75(6) . . . . ?
C708 N2N C704 C705 173(5) . . . . ?
C706 C705 C704 N2N 142(6) . . . . ?
N2N C700 C701 C702 -148(12) . . . . ?
C9N C10N C11N C12N 167(2) . . . . ?
C700 N2N C708 C709 64(9) . . . . ?
C712 N2N C708 C709 -170(7) . . . . ?
C704 N2N C708 C709 -59(8) . . . . ?
C700 C701 C702 C703 24(11) . . . . ?
C715 C714 C713 C712 -167(6) . . . . ?
N2N C712 C713 C714 -164(7) . . . . ?
C704 C705 C706 C707 -151(5) . . . . ?
N2N C708 C709 C710 -113(8) . . . . ?
C711 C710 C709 C708 -29(11) . . . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-4




# start Validation Reply Form
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd5       2.47 eA-3  

RESPONSE: 

From the .res file inspection (see list of Q peaks above) the following
positions and unrefined electron densities were read:

3.59 A from C233 (Q1, 1.1 e A-3),
1.33 A from Gd6 (Q2, 1.0 e A-3),
1.33 A from Gd6 (Q3, 1.0 e A-3) and
3.58 A from C240 (Q4, 1.0 e A-3).

Q1 and Q4 are regarded as unrefined electron densities of [Bu4N]+ cations or
packing solvent molecules, despite the use of SQUUEZE.

Q2 and Q3 are observed in close proximity to Gd6. While
according to W. Massa (Kristallstrukturbestimmung, Teubner Studienbuecher, 
Stuttgart, 1996) and W. Clegg (Crystal Structure Determination, Oxford 
University Press, 1998) around heavy atoms  
remaining density peaks with ca. 10% of the electron density of the heavy 
atom are expected at distances between 0.6 and 1.2 A, this does much likely 
not account in the here reported case. In this case, the Q2 and Q3 peak as well as
further related q peaks are regarded as usually observed remaining electron density
in any structural refinement.
;
_vrf_PLAT026_shelx               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        31% Check 
RESPONSE: 

Compared to its isomorphic Tb analogue (cf. accompanying publication), which could be
measured with Mo radiation, the crystals of this compound were much more tiny and 
indeed weakly diffractive. A possible reason is a disorder of packing solvent molecules 
and/or accompanying [Bu4N}Cl - which could not be refined. SQUEEZE was applied
and the VOID volume hosting these non-refinable commences to 27 %, which is huge.
This is regarded as another significant contribution to the weak diffractivity.



;
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C709 Check 
RESPONSE: This alert, as well as PLAT242, PLAT250, PLAT410 and Plat260, reflects the above
discussed phenomena, that in case of this compound the disorder of
all moieties etc is much more pronounced compared to the isomorphic Tb compound.
The here claimed atom belongs to a [Bu4N]+ cation. It was tried to find an appropiate 
model of disorder for this compound, but all trials gave non-reliable results.
Notice, that in case of the related Tb compound this [Bu4N]+ cation
could be refined reliable.
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C712 Check 
RESPONSE: cf PLAT241
;
_vrf_PLAT250_shelx               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.6 Note  
RESPONSE: cf PLAT241
;
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including       N2N      0.465 Check 
RESPONSE: cf PLAT241
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0229 Ang.  
RESPONSE: ...
;
_vrf_PLAT410_shelx               
;
PROBLEM: Short Intra H...H Contact  H5N2     ..H10B     .       1.88 Ang.  
RESPONSE: cf. PLAT241
;
_vrf_PLAT413_shelx               
;
PROBLEM: Short Inter XH3 .. XHn     H8N3     ..H70G     .       1.97 Ang.  
RESPONSE: cf. PLAT241
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: There are two O-H (hydroxy) ligands coordinated to each of the 
two crystallographically different Tb3(FcCOO)9 units. Due to the
steric bulkiness of the FcCOO ligands obviously their hydrogen donor
capability is shielded.
;
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2248464'
loop_
_audit_author_name
_audit_author_address
'Marcus Korb'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-11-11 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C99 H78 Fe9 O19 Tb3), 2(C99 H82 Fe9 O19 Tb3), (C16 H36 N), 2 Cl [+ solvent/salts]'

_chemical_formula_sum            
'C549 H664 Cl4 Fe36 N8 O82 Tb12 [+ solvent/salts]'
_chemical_formula_weight         12746.46

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   15.2447(10)
_cell_length_b                   43.016(3)
_cell_length_c                   47.389(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.239(2)
_cell_angle_gamma                90
_cell_volume                     31076(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    10586
_cell_measurement_theta_min      10.5448
_cell_measurement_theta_max      29.1167

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             12908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    2.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;




_exptl_absorpt_correction_T_min  0.34871
_exptl_absorpt_correction_T_max  0.99999


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker d8 venture'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            266819
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             54506
_reflns_number_gt                47915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 4.6.8'
_computing_publication_material  'Diamond 4.6.8'

_refine_special_details          
;
A solvent mask was used (SQUEEZE) which masked a VOID volume together with an 
electron count as given below. This may originate from 8 formula
units of [Bu4N]Cl and 22 molecules of either Et2O or THF.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+390.3660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         54506
_refine_ls_number_parameters     3191
_refine_ls_number_restraints     5381
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C -0.3381(6) 0.4178(2) -0.18503(17) 0.0313(16) Uani 1 1 d . U . . .
C1N C -0.1691(7) 0.4371(3) 0.0666(3) 0.057(3) Uani 1 1 d . U . . .
H1N1 H -0.1580 0.4483 0.0845 0.068 Uiso 1 1 calc R U . . .
H1N2 H -0.1128 0.4361 0.0562 0.068 Uiso 1 1 calc R U . . .
C1T C -0.1230(16) -0.0020(5) 0.1644(5) 0.159(8) Uani 1 1 d D U . . .
H1T1 H -0.1018 0.0138 0.1508 0.191 Uiso 1 1 calc R U . . .
H1T2 H -0.1876 -0.0036 0.1628 0.191 Uiso 1 1 calc R U . . .
C2 C -0.3713(7) 0.4288(2) -0.21296(19) 0.0420(19) Uani 1 1 d . U . . .
C2N C -0.2328(8) 0.4557(3) 0.0493(3) 0.069(3) Uani 1 1 d . U . . .
H2N1 H -0.2916 0.4543 0.0580 0.083 Uiso 1 1 calc R U . . .
H2N2 H -0.2367 0.4467 0.0301 0.083 Uiso 1 1 calc R U . . .
C3 C -0.3165(9) 0.4319(2) -0.2376(2) 0.054(2) Uani 1 1 d . U . . .
H3 H -0.2544 0.4300 -0.2381 0.065 Uiso 1 1 calc R U . . .
C3N C -0.2066(7) 0.4895(2) 0.0471(2) 0.052(3) Uani 1 1 d . U . . .
H3N1 H -0.2567 0.5015 0.0395 0.062 Uiso 1 1 calc R U . . .
H3N2 H -0.1931 0.4975 0.0661 0.062 Uiso 1 1 calc R U . . .
C4 C -0.3713(11) 0.4382(3) -0.2607(2) 0.070(3) Uani 1 1 d . U . . .
H4 H -0.3533 0.4417 -0.2796 0.084 Uiso 1 1 calc R U . . .
C4N C -0.1279(7) 0.4943(2) 0.0283(2) 0.047(2) Uani 1 1 d . U . . .
H4N1 H -0.1129 0.5165 0.0278 0.070 Uiso 1 1 calc R U . . .
H4N2 H -0.1418 0.4872 0.0091 0.070 Uiso 1 1 calc R U . . .
H4N3 H -0.0781 0.4825 0.0357 0.070 Uiso 1 1 calc R U . . .
C5 C -0.4592(10) 0.4387(3) -0.2506(2) 0.066(3) Uani 1 1 d . U . . .
H5 H -0.5095 0.4424 -0.2620 0.079 Uiso 1 1 calc R U . . .
C5N C -0.2844(7) 0.4038(3) 0.0893(3) 0.058(3) Uani 1 1 d . U . . .
H5N1 H -0.3313 0.4073 0.0751 0.069 Uiso 1 1 calc R U . . .
H5N2 H -0.2930 0.3826 0.0968 0.069 Uiso 1 1 calc R U . . .
C5T C 0.1200(17) 0.5232(4) -0.1560(5) 0.065(6) Uani 0.5 1 d D U P . .
H5T1 H 0.0779 0.5077 -0.1487 0.078 Uiso 0.5 1 calc R U P . .
H5T2 H 0.1794 0.5178 -0.1491 0.078 Uiso 0.5 1 calc R U P . .
C6 C -0.4613(8) 0.4327(2) -0.2204(2) 0.053(2) Uani 1 1 d . U . . .
H6 H -0.5110 0.4316 -0.2085 0.064 Uiso 1 1 calc R U . . .
C6N C -0.2995(10) 0.4252(3) 0.1122(3) 0.074(3) Uani 1 1 d . U . . .
H6N1 H -0.2976 0.4467 0.1047 0.089 Uiso 1 1 calc R U . . .
H6N2 H -0.2513 0.4230 0.1261 0.089 Uiso 1 1 calc R U . . .
C6T C 0.118(3) 0.5233(9) -0.1872(5) 0.169(13) Uani 0.5 1 d D U P . .
H6T1 H 0.1185 0.5021 -0.1954 0.202 Uiso 0.5 1 calc R U P . .
H6T2 H 0.1656 0.5360 -0.1955 0.202 Uiso 0.5 1 calc R U P . .
C7 C -0.3986(8) 0.3546(2) -0.2216(2) 0.054(2) Uani 1 1 d . U . . .
H7 H -0.3903 0.3520 -0.2018 0.064 Uiso 1 1 calc R U . . .
C7N C -0.3846(11) 0.4204(4) 0.1268(4) 0.093(4) Uani 1 1 d . U . . .
H7N1 H -0.4300 0.4181 0.1120 0.112 Uiso 1 1 calc R U . . .
H7N2 H -0.3808 0.4002 0.1367 0.112 Uiso 1 1 calc R U . . .
C7T C 0.027(2) 0.5391(8) -0.1889(7) 0.272(16) Uani 1 1 d D U . . .
H7T1 H -0.0197 0.5259 -0.1810 0.326 Uiso 1 1 calc R U . . .
H7T2 H 0.0120 0.5454 -0.2084 0.326 Uiso 1 1 calc R U . . .
C8 C -0.3290(9) 0.3557(2) -0.2419(2) 0.055(2) Uani 1 1 d . U . . .
H8 H -0.2681 0.3538 -0.2380 0.066 Uiso 1 1 calc R U . . .
C8N C -0.4155(19) 0.4414(6) 0.1457(7) 0.188(14) Uani 1 1 d . U . . .
H8N1 H -0.4728 0.4346 0.1526 0.282 Uiso 1 1 calc R U . . .
H8N2 H -0.4215 0.4617 0.1366 0.282 Uiso 1 1 calc R U . . .
H8N3 H -0.3744 0.4431 0.1616 0.282 Uiso 1 1 calc R U . . .
C8T C 0.048(4) 0.5673(8) -0.1700(7) 0.195(18) Uani 0.5 1 d D U P . .
H8T1 H 0.0848 0.5827 -0.1801 0.234 Uiso 0.5 1 calc R U P . .
H8T2 H -0.0061 0.5775 -0.1635 0.234 Uiso 0.5 1 calc R U P . .
C9 C -0.3684(9) 0.3603(3) -0.2691(2) 0.056(2) Uani 1 1 d . U . . .
H9 H -0.3385 0.3622 -0.2866 0.067 Uiso 1 1 calc R U . . .
C9N C -0.1280(7) 0.3901(3) 0.0931(2) 0.050(2) Uani 1 1 d . U . . .
H9N1 H -0.1211 0.4043 0.1094 0.061 Uiso 1 1 calc R U . . .
H9N2 H -0.1505 0.3701 0.1005 0.061 Uiso 1 1 calc R U . . .
C10 C -0.4587(8) 0.3616(2) -0.2651(2) 0.049(2) Uani 1 1 d . U . . .
H10 H -0.5006 0.3646 -0.2798 0.058 Uiso 1 1 calc R U . . .
C10N C -0.0387(7) 0.3842(3) 0.0811(3) 0.061(3) Uani 1 1 d . U . . .
H10A H -0.0138 0.4041 0.0743 0.073 Uiso 1 1 calc R U . . .
H10B H -0.0440 0.3700 0.0647 0.073 Uiso 1 1 calc R U . . .
C2T C -0.0958(17) 0.0058(7) 0.1938(5) 0.187(10) Uani 1 1 d D U . . .
H2T1 H -0.1260 -0.0073 0.2079 0.224 Uiso 1 1 calc R U . . .
H2T2 H -0.1054 0.0280 0.1982 0.224 Uiso 1 1 calc R U . . .
C11 C -0.4806(9) 0.3578(3) -0.2348(2) 0.061(2) Uani 1 1 d . U . . .
H11 H -0.5370 0.3576 -0.2264 0.073 Uiso 1 1 calc R U . . .
C11N C 0.0229(10) 0.3701(5) 0.1027(4) 0.102(5) Uani 1 1 d . U . . .
H11A H 0.0197 0.3830 0.1199 0.122 Uiso 1 1 calc R U . . .
H11B H -0.0007 0.3494 0.1077 0.122 Uiso 1 1 calc R U . . .
C3T C 0.0002(16) -0.0020(6) 0.1915(6) 0.181(10) Uani 1 1 d D U . . .
H3T1 H 0.0314 0.0131 0.1795 0.218 Uiso 1 1 calc R U . . .
H3T2 H 0.0285 -0.0025 0.2104 0.218 Uiso 1 1 calc R U . . .
C12 C -0.3872(4) 0.42925(19) -0.00532(16) 0.0219(14) Uani 1 1 d . U . . .
C12N C 0.1138(11) 0.3662(5) 0.0961(5) 0.122(7) Uani 1 1 d . U . . .
H12A H 0.1442 0.3567 0.1122 0.183 Uiso 1 1 calc R U . . .
H12B H 0.1400 0.3865 0.0920 0.183 Uiso 1 1 calc R U . . .
H12C H 0.1194 0.3527 0.0795 0.183 Uiso 1 1 calc R U . . .
C4T C -0.0008(14) -0.0335(5) 0.1784(5) 0.162(8) Uani 1 1 d D U . . .
H4T1 H 0.0533 -0.0372 0.1674 0.194 Uiso 1 1 calc R U . . .
H4T2 H -0.0065 -0.0500 0.1929 0.194 Uiso 1 1 calc R U . . .
C13 C -0.4353(5) 0.4397(2) 0.01979(17) 0.0331(17) Uani 1 1 d . U . . .
C13N C -0.2030(7) 0.3854(3) 0.0465(2) 0.052(2) Uani 1 1 d . U . . .
H13A H -0.2502 0.3944 0.0345 0.063 Uiso 1 1 calc R U . . .
H13B H -0.1470 0.3881 0.0362 0.063 Uiso 1 1 calc R U . . .
C14 C -0.4683(6) 0.4213(3) 0.04192(19) 0.047(2) Uani 1 1 d . U . . .
H14 H -0.4634 0.3994 0.0444 0.056 Uiso 1 1 calc R U . . .
C14N C -0.2204(7) 0.3507(3) 0.0500(2) 0.054(3) Uani 1 1 d . U . . .
H14A H -0.1701 0.3410 0.0599 0.065 Uiso 1 1 calc R U . . .
H14B H -0.2732 0.3477 0.0618 0.065 Uiso 1 1 calc R U . . .
C15 C -0.5132(6) 0.4445(3) 0.0608(2) 0.056(2) Uani 1 1 d . U . . .
H15 H -0.5408 0.4395 0.0782 0.067 Uiso 1 1 calc R U . . .
C15N C -0.2335(7) 0.3351(2) 0.0226(2) 0.046(2) Uani 1 1 d . U . . .
H15A H -0.1825 0.3394 0.0103 0.055 Uiso 1 1 calc R U . . .
H15B H -0.2863 0.3438 0.0133 0.055 Uiso 1 1 calc R U . . .
C16 C -0.5091(7) 0.4736(3) 0.0497(3) 0.063(3) Uani 1 1 d . U . . .
H16 H -0.5345 0.4918 0.0575 0.076 Uiso 1 1 calc R U . . .
C16N C -0.2442(7) 0.3006(3) 0.0254(3) 0.059(3) Uani 1 1 d . U . . .
H16A H -0.2525 0.2913 0.0067 0.088 Uiso 1 1 calc R U . . .
H16B H -0.2955 0.2961 0.0372 0.088 Uiso 1 1 calc R U . . .
H16C H -0.1917 0.2918 0.0343 0.088 Uiso 1 1 calc R U . . .
C17 C -0.4600(6) 0.4719(3) 0.0243(2) 0.050(2) Uani 1 1 d . U . . .
H17 H -0.4458 0.4890 0.0124 0.060 Uiso 1 1 calc R U . . .
C17N C -0.5837(8) 0.2207(3) -0.1321(3) 0.068(3) Uani 1 1 d . U . . .
H17A H -0.5242 0.2239 -0.1399 0.082 Uiso 1 1 calc R U . . .
H17B H -0.5918 0.2359 -0.1167 0.082 Uiso 1 1 calc R U . . .
C18 C -0.6215(5) 0.4203(2) -0.01236(19) 0.0363(18) Uani 1 1 d . U . . .
H18 H -0.5911 0.4070 -0.0250 0.044 Uiso 1 1 calc R U . . .
C18N C -0.5875(10) 0.1892(3) -0.1199(3) 0.078(4) Uani 1 1 d . U . . .
H18A H -0.5840 0.1735 -0.1352 0.094 Uiso 1 1 calc R U . . .
H18B H -0.6442 0.1863 -0.1101 0.094 Uiso 1 1 calc R U . . .
C19 C -0.6648(5) 0.4113(2) 0.0121(2) 0.0392(19) Uani 1 1 d . U . . .
H19 H -0.6691 0.3906 0.0190 0.047 Uiso 1 1 calc R U . . .
C19N C -0.5114(12) 0.1839(4) -0.0988(3) 0.090(4) Uani 1 1 d . U . . .
H19A H -0.4551 0.1864 -0.1088 0.108 Uiso 1 1 calc R U . . .
H19B H -0.5140 0.2002 -0.0840 0.108 Uiso 1 1 calc R U . . .
C20 C -0.7018(5) 0.4380(2) 0.02524(19) 0.0336(17) Uani 1 1 d . U . . .
H20 H -0.7348 0.4385 0.0422 0.040 Uiso 1 1 calc R U . . .
C20N C -0.5129(13) 0.1527(4) -0.0849(4) 0.101(5) Uani 1 1 d . U . . .
H20A H -0.4628 0.1509 -0.0719 0.152 Uiso 1 1 calc R U . . .
H20B H -0.5093 0.1365 -0.0993 0.152 Uiso 1 1 calc R U . . .
H20C H -0.5676 0.1504 -0.0743 0.152 Uiso 1 1 calc R U . . .
C21 C -0.6797(6) 0.4637(2) 0.0081(2) 0.0387(18) Uani 1 1 d . U . . .
H21 H -0.6949 0.4848 0.0115 0.046 Uiso 1 1 calc R U . . .
C21N C -0.6471(10) 0.2038(4) -0.1784(3) 0.080(3) Uani 1 1 d . U . . .
H21A H -0.6908 0.2095 -0.1931 0.097 Uiso 1 1 calc R U . . .
H21B H -0.6650 0.1836 -0.1704 0.097 Uiso 1 1 calc R U . . .
C22 C -0.6310(5) 0.4525(2) -0.01490(19) 0.0367(18) Uani 1 1 d . U . . .
H22 H -0.6082 0.4648 -0.0298 0.044 Uiso 1 1 calc R U . . .
C22N C -0.5569(11) 0.1996(4) -0.1929(3) 0.093(4) Uani 1 1 d . U . . .
H22A H -0.5448 0.2181 -0.2047 0.111 Uiso 1 1 calc R U . . .
H22B H -0.5107 0.1985 -0.1782 0.111 Uiso 1 1 calc R U . . .
C23 C -0.1000(5) 0.28146(19) -0.07782(18) 0.0266(15) Uani 1 1 d . U . . .
C23N C -0.5516(17) 0.1712(7) -0.2109(6) 0.182(12) Uani 1 1 d . U . . .
H23A H -0.5958 0.1726 -0.2262 0.218 Uiso 1 1 calc R U . . .
H23B H -0.5653 0.1526 -0.1994 0.218 Uiso 1 1 calc R U . . .
C24 C -0.0669(5) 0.24899(19) -0.07766(19) 0.0304(16) Uani 1 1 d . U . . .
C24N C -0.4544(18) 0.1673(8) -0.2246(7) 0.205(15) Uani 1 1 d . U . . .
H24A H -0.4533 0.1488 -0.2366 0.307 Uiso 1 1 calc R U . . .
H24B H -0.4109 0.1651 -0.2095 0.307 Uiso 1 1 calc R U . . .
H24C H -0.4407 0.1857 -0.2359 0.307 Uiso 1 1 calc R U . . .
C25 C -0.0879(6) 0.2253(2) -0.0977(2) 0.0397(18) Uani 1 1 d . U . . .
H25 H -0.1237 0.2277 -0.1140 0.048 Uiso 1 1 calc R U . . .
C26 C -0.0463(6) 0.1980(2) -0.0890(2) 0.046(2) Uani 1 1 d . U . . .
H26 H -0.0480 0.1787 -0.0987 0.055 Uiso 1 1 calc R U . . .
C27 C -0.0015(6) 0.2036(2) -0.0634(2) 0.047(2) Uani 1 1 d . U . . .
H27 H 0.0308 0.1888 -0.0528 0.056 Uiso 1 1 calc R U . . .
C28 C -0.0135(6) 0.2358(2) -0.0565(2) 0.0397(19) Uani 1 1 d . U . . .
H28 H 0.0102 0.2463 -0.0405 0.048 Uiso 1 1 calc R U . . .
C29 C -0.2481(6) 0.2320(2) -0.0450(2) 0.045(2) Uani 1 1 d . U . . .
H29 H -0.2690 0.2526 -0.0479 0.054 Uiso 1 1 calc R U . . .
C29N C -0.6306(8) 0.2601(3) -0.1663(3) 0.066(3) Uani 1 1 d . U . . .
H29A H -0.6280 0.2743 -0.1499 0.079 Uiso 1 1 calc R U . . .
H29B H -0.5713 0.2597 -0.1747 0.079 Uiso 1 1 calc R U . . .
C30 C -0.2640(6) 0.2059(2) -0.0633(3) 0.047(2) Uani 1 1 d . U . . .
H30 H -0.2963 0.2062 -0.0805 0.057 Uiso 1 1 calc R U . . .
C30N C -0.6919(11) 0.2741(5) -0.1875(4) 0.108(6) Uani 1 1 d . U . . .
H30A H -0.7509 0.2771 -0.1793 0.129 Uiso 1 1 calc R U . . .
H30B H -0.6972 0.2605 -0.2043 0.129 Uiso 1 1 calc R U . . .
C31 C -0.2225(6) 0.1796(2) -0.0510(3) 0.051(2) Uani 1 1 d . U . . .
H31 H -0.2221 0.1592 -0.0585 0.061 Uiso 1 1 calc R U . . .
C31N C -0.6484(14) 0.3077(6) -0.1961(7) 0.177(10) Uani 1 1 d . U . . .
H31A H -0.5847 0.3058 -0.1998 0.213 Uiso 1 1 calc R U . . .
H31B H -0.6583 0.3236 -0.1813 0.213 Uiso 1 1 calc R U . . .
C32 C -0.1817(7) 0.1892(3) -0.0255(3) 0.055(2) Uani 1 1 d . U . . .
H32 H -0.1501 0.1761 -0.0129 0.066 Uiso 1 1 calc R U . . .
C32N C -0.710(2) 0.3165(10) -0.2284(9) 0.28(2) Uani 1 1 d . U . . .
H32A H -0.6886 0.3360 -0.2365 0.425 Uiso 1 1 calc R U . . .
H32B H -0.7725 0.3186 -0.2239 0.425 Uiso 1 1 calc R U . . .
H32C H -0.7022 0.2996 -0.2420 0.425 Uiso 1 1 calc R U . . .
C33 C -0.1959(7) 0.2219(3) -0.0218(3) 0.054(2) Uani 1 1 d . U . . .
H33 H -0.1746 0.2344 -0.0068 0.065 Uiso 1 1 calc R U . . .
C33N C -0.7443(9) 0.2268(4) -0.1443(3) 0.080(3) Uani 1 1 d . U . . .
H33A H -0.7573 0.2053 -0.1380 0.096 Uiso 1 1 calc R U . . .
H33B H -0.7852 0.2318 -0.1599 0.096 Uiso 1 1 calc R U . . .
C34 C -0.4736(5) 0.40112(17) -0.08991(16) 0.0200(14) Uani 1 1 d . U . . .
C34N C -0.7613(11) 0.2493(5) -0.1196(4) 0.100(5) Uani 1 1 d . U . . .
H34A H -0.7312 0.2692 -0.1237 0.120 Uiso 1 1 calc R U . . .
H34B H -0.7347 0.2405 -0.1023 0.120 Uiso 1 1 calc R U . . .
C35 C -0.5562(5) 0.39845(19) -0.10633(17) 0.0252(15) Uani 1 1 d . U . . .
C35N C -0.8595(12) 0.2561(7) -0.1139(5) 0.140(7) Uani 1 1 d . U . . .
H35A H -0.8895 0.2359 -0.1114 0.167 Uiso 1 1 calc R U . . .
H35B H -0.8630 0.2672 -0.0956 0.167 Uiso 1 1 calc R U . . .
C36 C -0.5650(5) 0.3945(2) -0.13577(18) 0.0299(16) Uani 1 1 d . U . . .
H36 H -0.5184 0.3913 -0.1487 0.036 Uiso 1 1 calc R U . . .
C36N C -0.9092(14) 0.2739(7) -0.1343(7) 0.189(13) Uani 1 1 d . U . . .
H36A H -0.9709 0.2746 -0.1287 0.284 Uiso 1 1 calc R U . . .
H36B H -0.9044 0.2640 -0.1529 0.284 Uiso 1 1 calc R U . . .
H36C H -0.8859 0.2951 -0.1353 0.284 Uiso 1 1 calc R U . . .
C37 C -0.6555(5) 0.3959(2) -0.1426(2) 0.0370(18) Uani 1 1 d . U . . .
H37 H -0.6801 0.3941 -0.1610 0.044 Uiso 1 1 calc R U . . .
C37N C -0.1036(8) 0.2726(3) 0.1409(3) 0.060(3) Uani 1 1 d . U . . .
H37A H -0.0448 0.2815 0.1374 0.072 Uiso 1 1 calc R U . . .
H37B H -0.1474 0.2880 0.1342 0.072 Uiso 1 1 calc R U . . .
C38 C -0.7027(5) 0.4004(2) -0.11726(19) 0.0337(18) Uani 1 1 d . U . . .
H38 H -0.7646 0.4019 -0.1157 0.040 Uiso 1 1 calc R U . . .
C38N C -0.1131(7) 0.2437(3) 0.1232(2) 0.055(2) Uani 1 1 d . U . . .
H38A H -0.1670 0.2325 0.1288 0.066 Uiso 1 1 calc R U . . .
H38B H -0.0625 0.2298 0.1268 0.066 Uiso 1 1 calc R U . . .
C39 C -0.6418(5) 0.4023(2) -0.09448(19) 0.0318(17) Uani 1 1 d . U . . .
H39 H -0.6553 0.4055 -0.0751 0.038 Uiso 1 1 calc R U . . .
C39N C -0.1178(7) 0.2511(3) 0.0916(2) 0.056(3) Uani 1 1 d . U . . .
H39A H -0.1702 0.2641 0.0880 0.067 Uiso 1 1 calc R U . . .
H39B H -0.0654 0.2634 0.0863 0.067 Uiso 1 1 calc R U . . .
C40 C -0.5351(6) 0.4728(2) -0.1137(2) 0.0415(19) Uani 1 1 d . U . . .
H40 H -0.4819 0.4720 -0.1032 0.050 Uiso 1 1 calc R U . . .
C40N C -0.1224(7) 0.2224(3) 0.0732(3) 0.059(3) Uani 1 1 d . U . . .
H40A H -0.1251 0.2286 0.0533 0.088 Uiso 1 1 calc R U . . .
H40B H -0.1749 0.2104 0.0780 0.088 Uiso 1 1 calc R U . . .
H40C H -0.0701 0.2096 0.0764 0.088 Uiso 1 1 calc R U . . .
C41 C -0.5440(7) 0.4694(2) -0.1434(2) 0.046(2) Uani 1 1 d . U . . .
H41 H -0.4973 0.4658 -0.1562 0.055 Uiso 1 1 calc R U . . .
C41N C -0.0392(8) 0.2488(3) 0.1836(3) 0.058(3) Uani 1 1 d . U . . .
H41A H -0.0462 0.2275 0.1760 0.069 Uiso 1 1 calc R U . . .
H41B H 0.0165 0.2572 0.1761 0.069 Uiso 1 1 calc R U . . .
C42 C -0.6327(7) 0.4721(2) -0.1507(2) 0.048(2) Uani 1 1 d . U . . .
H42 H -0.6569 0.4707 -0.1691 0.057 Uiso 1 1 calc R U . . .
C42N C -0.0315(11) 0.2467(4) 0.2149(3) 0.092(5) Uani 1 1 d . U . . .
H42A H -0.0227 0.2679 0.2226 0.110 Uiso 1 1 calc R U . . .
H42B H -0.0875 0.2387 0.2225 0.110 Uiso 1 1 calc R U . . .
C43 C -0.6795(7) 0.4773(2) -0.1256(2) 0.049(2) Uani 1 1 d . U . . .
H43 H -0.7412 0.4802 -0.1244 0.059 Uiso 1 1 calc R U . . .
C43N C 0.0392(8) 0.2270(3) 0.2248(3) 0.061(3) Uani 1 1 d . U . . .
H43A H 0.0258 0.2053 0.2194 0.073 Uiso 1 1 calc R U . . .
H43B H 0.0937 0.2331 0.2150 0.073 Uiso 1 1 calc R U . . .
C44 C -0.6212(7) 0.4776(2) -0.1026(2) 0.046(2) Uani 1 1 d . U . . .
H44 H -0.6360 0.4805 -0.0834 0.056 Uiso 1 1 calc R U . . .
C44N C 0.0555(13) 0.2279(4) 0.2546(3) 0.105(6) Uani 1 1 d . U . . .
H44A H 0.1042 0.2139 0.2592 0.158 Uiso 1 1 calc R U . . .
H44B H 0.0028 0.2212 0.2647 0.158 Uiso 1 1 calc R U . . .
H44C H 0.0708 0.2491 0.2602 0.158 Uiso 1 1 calc R U . . .
C45 C -0.2737(5) 0.46136(19) -0.10727(16) 0.0244(15) Uani 1 1 d . U . . .
C45N C -0.2016(8) 0.2524(3) 0.1789(3) 0.064(3) Uani 1 1 d . U . . .
H45A H -0.1974 0.2307 0.1721 0.076 Uiso 1 1 calc R U . . .
H45B H -0.2081 0.2515 0.1997 0.076 Uiso 1 1 calc R U . . .
C46 C -0.2623(5) 0.49495(19) -0.11311(17) 0.0283(15) Uani 1 1 d . U . . .
C46N C -0.2846(9) 0.2665(3) 0.1667(3) 0.079(4) Uani 1 1 d . U . . .
H46A H -0.2740 0.2724 0.1468 0.095 Uiso 1 1 calc R U . . .
H46B H -0.2989 0.2857 0.1773 0.095 Uiso 1 1 calc R U . . .
C47 C -0.2897(6) 0.5196(2) -0.0954(2) 0.0344(17) Uani 1 1 d . U . . .
H47 H -0.3232 0.5177 -0.0786 0.041 Uiso 1 1 calc R U . . .
C47N C -0.3639(9) 0.2441(4) 0.1680(4) 0.089(4) Uani 1 1 d . U . . .
H47A H -0.4185 0.2562 0.1655 0.107 Uiso 1 1 calc R U . . .
H47B H -0.3656 0.2344 0.1869 0.107 Uiso 1 1 calc R U . . .
C48 C -0.2580(7) 0.5478(2) -0.1074(2) 0.043(2) Uani 1 1 d . U . . .
H48 H -0.2663 0.5681 -0.1001 0.052 Uiso 1 1 calc R U . . .
C48N C -0.3620(10) 0.2167(4) 0.1444(4) 0.095(5) Uani 1 1 d . U . . .
H48A H -0.4136 0.2033 0.1466 0.143 Uiso 1 1 calc R U . . .
H48B H -0.3087 0.2042 0.1468 0.143 Uiso 1 1 calc R U . . .
H48C H -0.3625 0.2260 0.1255 0.143 Uiso 1 1 calc R U . . .
C49 C -0.2118(7) 0.5398(2) -0.1322(2) 0.045(2) Uani 1 1 d . U . . .
H49 H -0.1840 0.5542 -0.1444 0.054 Uiso 1 1 calc R U . . .
C49N C -0.1161(10) 0.3001(3) 0.1855(3) 0.076(3) Uani 1 1 d . U . . .
H49A H -0.1323 0.2979 0.2056 0.091 Uiso 1 1 calc R U . . .
H49B H -0.1624 0.3125 0.1761 0.091 Uiso 1 1 calc R U . . .
C50 C -0.2129(6) 0.5071(2) -0.13609(19) 0.0368(18) Uani 1 1 d . U . . .
H50 H -0.1863 0.4957 -0.1509 0.044 Uiso 1 1 calc R U . . .
C50N C -0.0296(12) 0.3179(4) 0.1838(4) 0.101(5) Uani 1 1 d . U . . .
H50A H 0.0180 0.3047 0.1914 0.121 Uiso 1 1 calc R U . . .
H50B H -0.0163 0.3222 0.1637 0.121 Uiso 1 1 calc R U . . .
C51 C -0.0866(6) 0.4860(2) -0.0756(2) 0.044(2) Uani 1 1 d . U . . .
H51 H -0.1017 0.4648 -0.0730 0.053 Uiso 1 1 calc R U . . .
C51N C -0.0304(14) 0.3475(4) 0.1992(5) 0.114(6) Uani 1 1 d . U . . .
H51A H -0.0437 0.3433 0.2193 0.137 Uiso 1 1 calc R U . . .
H51B H -0.0780 0.3608 0.1916 0.137 Uiso 1 1 calc R U . . .
C52 C -0.1116(6) 0.5112(2) -0.0580(2) 0.0385(18) Uani 1 1 d . U . . .
H52 H -0.1454 0.5096 -0.0413 0.046 Uiso 1 1 calc R U . . .
C52N C 0.0560(15) 0.3652(4) 0.1974(5) 0.131(7) Uani 1 1 d . U . . .
H52A H 0.0514 0.3847 0.2081 0.197 Uiso 1 1 calc R U . . .
H52B H 0.0690 0.3699 0.1776 0.197 Uiso 1 1 calc R U . . .
H52C H 0.1033 0.3524 0.2054 0.197 Uiso 1 1 calc R U . . .
C53 C -0.0773(6) 0.5391(2) -0.0697(2) 0.0408(19) Uani 1 1 d . U . . .
H53 H -0.0856 0.5595 -0.0625 0.049 Uiso 1 1 calc R U . . .
C53N C 0.1697(6) 0.0501(2) -0.0731(2) 0.037(2) Uani 1 1 d . U . . .
H53A H 0.1154 0.0527 -0.0620 0.044 Uiso 1 1 calc R U . . .
H53B H 0.1553 0.0364 -0.0893 0.044 Uiso 1 1 calc R U . . .
C54 C -0.0285(6) 0.5310(2) -0.0942(2) 0.045(2) Uani 1 1 d . U . . .
H54 H 0.0029 0.5449 -0.1059 0.054 Uiso 1 1 calc R U . . .
C54N C 0.2364(7) 0.0337(3) -0.0549(2) 0.050(3) Uani 1 1 d . U . . .
H54A H 0.2456 0.0456 -0.0373 0.060 Uiso 1 1 calc R U . . .
H54B H 0.2931 0.0326 -0.0650 0.060 Uiso 1 1 calc R U . . .
C55 C -0.0353(6) 0.4982(2) -0.0978(2) 0.049(2) Uani 1 1 d . U . . .
H55 H -0.0096 0.4865 -0.1126 0.058 Uiso 1 1 calc R U . . .
C55N C 0.2051(7) 0.0006(2) -0.0478(2) 0.046(2) Uani 1 1 d . U . . .
H55A H 0.1874 -0.0100 -0.0654 0.055 Uiso 1 1 calc R U . . .
H55B H 0.2546 -0.0112 -0.0394 0.055 Uiso 1 1 calc R U . . .
C56 C -0.1277(4) 0.39227(18) -0.03081(15) 0.0204(14) Uani 1 1 d . U . . .
C56N C 0.1285(6) 0.0002(2) -0.0273(2) 0.040(2) Uani 1 1 d . U . . .
H56A H 0.1108 -0.0214 -0.0237 0.060 Uiso 1 1 calc R U . . .
H56B H 0.0790 0.0116 -0.0355 0.060 Uiso 1 1 calc R U . . .
H56C H 0.1462 0.0100 -0.0095 0.060 Uiso 1 1 calc R U . . .
C57 C -0.0477(5) 0.39962(18) -0.01414(16) 0.0203(14) Uani 1 1 d . U . . .
C57N C 0.2829(6) 0.0790(2) -0.1009(2) 0.043(2) Uani 1 1 d . U . . .
H57A H 0.2947 0.0993 -0.1100 0.052 Uiso 1 1 calc R U . . .
H57B H 0.3304 0.0755 -0.0869 0.052 Uiso 1 1 calc R U . . .
C58 C 0.0135(5) 0.37712(18) -0.00349(16) 0.0227(14) Uani 1 1 d . U . . .
H58 H 0.0082 0.3552 -0.0048 0.027 Uiso 1 1 calc R U . . .
C58N C 0.2898(7) 0.0541(2) -0.1232(2) 0.050(2) Uani 1 1 d . U . . .
H58A H 0.2846 0.0334 -0.1143 0.060 Uiso 1 1 calc R U . . .
H58B H 0.2411 0.0564 -0.1370 0.060 Uiso 1 1 calc R U . . .
C59 C 0.0838(5) 0.39382(19) 0.00952(16) 0.0253(15) Uani 1 1 d . U . . .
H59 H 0.1328 0.3848 0.0189 0.030 Uiso 1 1 calc R U . . .
C59N C 0.3760(9) 0.0564(4) -0.1383(3) 0.078(4) Uani 1 1 d . U . . .
H59A H 0.3822 0.0777 -0.1460 0.094 Uiso 1 1 calc R U . . .
H59B H 0.4240 0.0532 -0.1245 0.094 Uiso 1 1 calc R U . . .
C60 C 0.0680(5) 0.42633(19) 0.00590(16) 0.0249(15) Uani 1 1 d . U . . .
H60 H 0.1055 0.4427 0.0119 0.030 Uiso 1 1 calc R U . . .
C60N C 0.3868(12) 0.0338(4) -0.1618(3) 0.095(5) Uani 1 1 d . U . . .
H60A H 0.4444 0.0367 -0.1706 0.142 Uiso 1 1 calc R U . . .
H60B H 0.3407 0.0372 -0.1760 0.142 Uiso 1 1 calc R U . . .
H60C H 0.3823 0.0126 -0.1545 0.142 Uiso 1 1 calc R U . . .
C61 C -0.0136(5) 0.42979(17) -0.00816(15) 0.0192(14) Uani 1 1 d . U . . .
H61 H -0.0410 0.4490 -0.0128 0.023 Uiso 1 1 calc R U . . .
C61N C 0.2066(6) 0.1043(2) -0.0608(2) 0.0366(19) Uani 1 1 d . U . . .
H61A H 0.2540 0.0966 -0.0483 0.044 Uiso 1 1 calc R U . . .
H61B H 0.1517 0.1044 -0.0498 0.044 Uiso 1 1 calc R U . . .
C62 C 0.0542(5) 0.40269(19) -0.07515(16) 0.0250(15) Uani 1 1 d . U . . .
H62 H -0.0005 0.4019 -0.0848 0.030 Uiso 1 1 calc R U . . .
C62N C 0.2278(7) 0.1375(2) -0.0689(2) 0.044(2) Uani 1 1 d . U . . .
H62A H 0.2828 0.1380 -0.0800 0.052 Uiso 1 1 calc R U . . .
H62B H 0.1801 0.1459 -0.0809 0.052 Uiso 1 1 calc R U . . .
C63 C 0.1034(6) 0.3768(2) -0.06602(18) 0.0308(16) Uani 1 1 d . U . . .
H63 H 0.0877 0.3556 -0.0684 0.037 Uiso 1 1 calc R U . . .
C63N C 0.2383(7) 0.1577(2) -0.0431(2) 0.043(2) Uani 1 1 d . U . . .
H63A H 0.1841 0.1564 -0.0317 0.052 Uiso 1 1 calc R U . . .
H63B H 0.2872 0.1495 -0.0315 0.052 Uiso 1 1 calc R U . . .
C64 C 0.1812(5) 0.38817(19) -0.05254(18) 0.0289(16) Uani 1 1 d . U . . .
H64 H 0.2266 0.3758 -0.0446 0.035 Uiso 1 1 calc R U . . .
C64N C 0.2563(7) 0.1912(2) -0.0499(2) 0.049(2) Uani 1 1 d . U . . .
H64A H 0.2627 0.2031 -0.0323 0.074 Uiso 1 1 calc R U . . .
H64B H 0.2074 0.1997 -0.0610 0.074 Uiso 1 1 calc R U . . .
H64C H 0.3106 0.1928 -0.0609 0.074 Uiso 1 1 calc R U . . .
C65 C 0.1786(5) 0.42100(19) -0.05303(17) 0.0265(15) Uani 1 1 d . U . . .
H65 H 0.2216 0.4345 -0.0452 0.032 Uiso 1 1 calc R U . . .
C65N C 0.1248(6) 0.0919(2) -0.1056(2) 0.040(2) Uani 1 1 d . U . . .
H65A H 0.1473 0.1099 -0.1165 0.048 Uiso 1 1 calc R U . . .
H65B H 0.1147 0.0747 -0.1191 0.048 Uiso 1 1 calc R U . . .
C66 C 0.1003(5) 0.43034(19) -0.06739(16) 0.0248(15) Uani 1 1 d . U . . .
H66 H 0.0822 0.4511 -0.0711 0.030 Uiso 1 1 calc R U . . .
C66N C 0.0377(7) 0.1010(2) -0.0929(2) 0.047(2) Uani 1 1 d . U . . .
H66A H 0.0188 0.0847 -0.0795 0.056 Uiso 1 1 calc R U . . .
H66B H 0.0443 0.1207 -0.0824 0.056 Uiso 1 1 calc R U . . .
C67 C -0.3404(5) 0.32837(18) -0.04522(16) 0.0234(14) Uani 1 1 d . U . . .
C67N C -0.0312(8) 0.1049(3) -0.1156(3) 0.068(3) Uani 1 1 d . U . . .
H67A H -0.0134 0.1221 -0.1281 0.081 Uiso 1 1 calc R U . . .
H67B H -0.0330 0.0857 -0.1271 0.081 Uiso 1 1 calc R U . . .
C68 C -0.4190(5) 0.32239(18) -0.02860(16) 0.0231(14) Uani 1 1 d . U . . .
C68N C -0.1222(8) 0.1114(3) -0.1047(3) 0.075(4) Uani 1 1 d . U . . .
H68A H -0.1627 0.1137 -0.1207 0.112 Uiso 1 1 calc R U . . .
H68B H -0.1217 0.1307 -0.0937 0.112 Uiso 1 1 calc R U . . .
H68C H -0.1414 0.0941 -0.0928 0.112 Uiso 1 1 calc R U . . .
C69 C -0.4409(5) 0.2930(2) -0.01594(18) 0.0320(17) Uani 1 1 d . U . . .
H69 H -0.4053 0.2749 -0.0155 0.038 Uiso 1 1 calc R U . . .
C70 C -0.5258(6) 0.2963(2) -0.00417(19) 0.0327(17) Uani 1 1 d . U . . .
H70 H -0.5570 0.2806 0.0057 0.039 Uiso 1 1 calc R U . . .
C71 C -0.5568(5) 0.32726(19) -0.00975(19) 0.0310(17) Uani 1 1 d . U . . .
H71 H -0.6120 0.3355 -0.0043 0.037 Uiso 1 1 calc R U . . .
C72 C -0.4911(5) 0.3433(2) -0.02475(17) 0.0263(15) Uani 1 1 d . U . . .
H72 H -0.4941 0.3642 -0.0311 0.032 Uiso 1 1 calc R U . . .
C73 C -0.5161(7) 0.3068(3) -0.0895(2) 0.055(2) Uani 1 1 d . U . . .
H73 H -0.4724 0.3180 -0.0994 0.066 Uiso 1 1 calc R U . . .
C74 C -0.5088(8) 0.2768(3) -0.0804(2) 0.057(2) Uani 1 1 d . U . . .
H74 H -0.4594 0.2636 -0.0828 0.069 Uiso 1 1 calc R U . . .
C75 C -0.5879(8) 0.2689(3) -0.0667(2) 0.056(2) Uani 1 1 d . U . . .
H75 H -0.6016 0.2493 -0.0584 0.067 Uiso 1 1 calc R U . . .
C76 C -0.6423(7) 0.2951(3) -0.0676(2) 0.051(2) Uani 1 1 d . U . . .
H76 H -0.6996 0.2967 -0.0599 0.061 Uiso 1 1 calc R U . . .
C77 C -0.5973(7) 0.3183(3) -0.0819(2) 0.050(2) Uani 1 1 d . U . . .
H77 H -0.6186 0.3386 -0.0857 0.060 Uiso 1 1 calc R U . . .
C78 C -0.3344(5) 0.3269(2) -0.13698(17) 0.0260(14) Uani 1 1 d . U . . .
C79 C -0.3493(6) 0.2940(2) -0.14376(19) 0.0372(17) Uani 1 1 d . U . . .
C80 C -0.3164(6) 0.2679(2) -0.1294(2) 0.0411(19) Uani 1 1 d . U . . .
H80 H -0.2862 0.2679 -0.1118 0.049 Uiso 1 1 calc R U . . .
C81 C -0.3368(8) 0.2415(3) -0.1460(2) 0.056(2) Uani 1 1 d . U . . .
H81 H -0.3216 0.2207 -0.1415 0.067 Uiso 1 1 calc R U . . .
C82 C -0.3828(8) 0.2509(3) -0.1700(2) 0.056(2) Uani 1 1 d . U . . .
H82 H -0.4033 0.2376 -0.1846 0.067 Uiso 1 1 calc R U . . .
C83 C -0.3938(7) 0.2833(2) -0.1689(2) 0.044(2) Uani 1 1 d . U . . .
H83 H -0.4246 0.2958 -0.1822 0.053 Uiso 1 1 calc R U . . .
C84 C -0.1361(8) 0.2855(3) -0.1670(3) 0.067(3) Uani 1 1 d . U . . .
H84 H -0.1067 0.2919 -0.1502 0.080 Uiso 1 1 calc R U . . .
C85 C -0.1401(10) 0.2552(4) -0.1774(3) 0.078(3) Uani 1 1 d . U . . .
H85 H -0.1134 0.2374 -0.1692 0.093 Uiso 1 1 calc R U . . .
C86 C -0.1909(10) 0.2558(3) -0.2024(3) 0.072(3) Uani 1 1 d . U . . .
H86 H -0.2054 0.2383 -0.2138 0.086 Uiso 1 1 calc R U . . .
C87 C -0.2163(8) 0.2866(3) -0.2075(2) 0.058(2) Uani 1 1 d . U . . .
H87 H -0.2500 0.2939 -0.2231 0.069 Uiso 1 1 calc R U . . .
C88 C -0.1825(7) 0.3045(3) -0.1852(2) 0.054(2) Uani 1 1 d . U . . .
H88 H -0.1902 0.3263 -0.1830 0.064 Uiso 1 1 calc R U . . .
C89 C -0.0824(5) 0.36092(19) -0.13448(17) 0.0271(15) Uani 1 1 d . U . . .
C90 C -0.0064(5) 0.36067(18) -0.15346(17) 0.0244(15) Uani 1 1 d . U . . .
C91 C -0.0110(5) 0.3622(2) -0.18341(18) 0.0291(16) Uani 1 1 d . U . . .
H91 H -0.0632 0.3627 -0.1944 0.035 Uiso 1 1 calc R U . . .
C92 C 0.0751(5) 0.3629(2) -0.19391(18) 0.0319(17) Uani 1 1 d . U . . .
H92 H 0.0911 0.3636 -0.2132 0.038 Uiso 1 1 calc R U . . .
C93 C 0.1337(5) 0.3622(2) -0.17068(18) 0.0304(16) Uani 1 1 d . U . . .
H93 H 0.1959 0.3625 -0.1718 0.036 Uiso 1 1 calc R U . . .
C94 C 0.0842(5) 0.36085(19) -0.14554(17) 0.0261(15) Uani 1 1 d . U . . .
H94 H 0.1069 0.3602 -0.1268 0.031 Uiso 1 1 calc R U . . .
C95 C -0.0129(6) 0.4367(2) -0.1499(2) 0.0399(19) Uani 1 1 d . U . . .
H95 H -0.0580 0.4356 -0.1361 0.048 Uiso 1 1 calc R U . . .
C96 C -0.0263(8) 0.4371(2) -0.1790(2) 0.054(2) Uani 1 1 d . U . . .
H96 H -0.0812 0.4361 -0.1885 0.064 Uiso 1 1 calc R U . . .
C97 C 0.0576(8) 0.4394(2) -0.1918(2) 0.052(2) Uani 1 1 d . U . . .
H97 H 0.0680 0.4403 -0.2115 0.063 Uiso 1 1 calc R U . . .
C98 C 0.1248(7) 0.4402(2) -0.17008(19) 0.0403(19) Uani 1 1 d . U . . .
H98 H 0.1864 0.4417 -0.1727 0.048 Uiso 1 1 calc R U . . .
C99 C 0.0782(6) 0.43818(19) -0.14389(19) 0.0315(17) Uani 1 1 d . U . . .
H99 H 0.1041 0.4379 -0.1256 0.038 Uiso 1 1 calc R U . . .
C101 C 0.1005(4) 0.22336(18) 0.04704(16) 0.0212(14) Uani 1 1 d . U . . .
C102 C 0.0583(5) 0.25348(19) 0.03977(18) 0.0276(15) Uani 1 1 d . U . . .
C103 C 0.0730(6) 0.2826(2) 0.0534(2) 0.0354(17) Uani 1 1 d . U . . .
H103 H 0.1087 0.2862 0.0695 0.043 Uiso 1 1 calc R U . . .
C104 C 0.0241(6) 0.3054(2) 0.0381(2) 0.0386(18) Uani 1 1 d . U . . .
H104 H 0.0213 0.3269 0.0425 0.046 Uiso 1 1 calc R U . . .
C105 C -0.0198(6) 0.2906(2) 0.0153(2) 0.0380(18) Uani 1 1 d . U . . .
H105 H -0.0559 0.3005 0.0016 0.046 Uiso 1 1 calc R U . . .
C106 C 0.0001(5) 0.2584(2) 0.01658(19) 0.0327(17) Uani 1 1 d . U . . .
H106 H -0.0216 0.2428 0.0042 0.039 Uiso 1 1 calc R U . . .
C107 C 0.2344(5) 0.2665(2) 0.0021(2) 0.0363(18) Uani 1 1 d . U . . .
H107 H 0.2613 0.2484 0.0098 0.044 Uiso 1 1 calc R U . . .
C108 C 0.2417(6) 0.2971(2) 0.0127(3) 0.050(2) Uani 1 1 d . U . . .
H108 H 0.2746 0.3034 0.0288 0.060 Uiso 1 1 calc R U . . .
C109 C 0.1916(7) 0.3165(3) -0.0049(3) 0.057(2) Uani 1 1 d . U . . .
H109 H 0.1855 0.3384 -0.0027 0.068 Uiso 1 1 calc R U . . .
C110 C 0.1522(7) 0.2989(3) -0.0261(3) 0.053(2) Uani 1 1 d . U . . .
H110 H 0.1144 0.3064 -0.0405 0.064 Uiso 1 1 calc R U . . .
C111 C 0.1789(6) 0.2679(2) -0.0222(2) 0.045(2) Uani 1 1 d . U . . .
H111 H 0.1627 0.2508 -0.0337 0.054 Uiso 1 1 calc R U . . .
C112 C 0.3892(4) 0.06981(17) -0.00388(16) 0.0185(13) Uani 1 1 d . U . . .
C113 C 0.4365(5) 0.0567(2) -0.02823(17) 0.0283(16) Uani 1 1 d . U . . .
C114 C 0.4696(5) 0.0731(3) -0.05173(18) 0.0396(19) Uani 1 1 d . U . . .
H114 H 0.4641 0.0947 -0.0554 0.047 Uiso 1 1 calc R U . . .
C115 C 0.5133(5) 0.0504(3) -0.0689(2) 0.052(2) Uani 1 1 d . U . . .
H115 H 0.5411 0.0547 -0.0863 0.062 Uiso 1 1 calc R U . . .
C116 C 0.5093(6) 0.0216(3) -0.0565(2) 0.056(2) Uani 1 1 d . U . . .
H116 H 0.5336 0.0029 -0.0638 0.067 Uiso 1 1 calc R U . . .
C117 C 0.4623(5) 0.0247(2) -0.0309(2) 0.0398(19) Uani 1 1 d . U . . .
H117 H 0.4501 0.0085 -0.0178 0.048 Uiso 1 1 calc R U . . .
C118 C 0.6254(5) 0.0815(2) -0.00031(19) 0.0327(17) Uani 1 1 d . U . . .
H118 H 0.5967 0.0977 0.0097 0.039 Uiso 1 1 calc R U . . .
C119 C 0.6707(5) 0.0846(2) -0.0259(2) 0.0355(18) Uani 1 1 d . U . . .
H119 H 0.6779 0.1034 -0.0362 0.043 Uiso 1 1 calc R U . . .
C120 C 0.7037(5) 0.0552(2) -0.0338(2) 0.0339(17) Uani 1 1 d . U . . .
H120 H 0.7370 0.0508 -0.0503 0.041 Uiso 1 1 calc R U . . .
C121 C 0.6789(5) 0.0337(2) -0.0133(2) 0.0337(17) Uani 1 1 d . U . . .
H121 H 0.6918 0.0121 -0.0133 0.040 Uiso 1 1 calc R U . . .
C122 C 0.6306(5) 0.0501(2) 0.00774(19) 0.0308(16) Uani 1 1 d . U . . .
H122 H 0.6061 0.0413 0.0243 0.037 Uiso 1 1 calc R U . . .
C123 C 0.3554(5) 0.11048(19) 0.17310(16) 0.0255(15) Uani 1 1 d . U . . .
C124 C 0.3957(7) 0.1048(2) 0.20139(19) 0.0435(19) Uani 1 1 d . U . . .
C125 C 0.4889(8) 0.0997(2) 0.2062(2) 0.052(2) Uani 1 1 d . U . . .
C126 C 0.5026(10) 0.0973(3) 0.2358(2) 0.068(3) Uani 1 1 d . U . . .
C127 C 0.4194(11) 0.1011(3) 0.2483(2) 0.068(3) Uani 1 1 d . U . . .
C128 C 0.3505(9) 0.1056(3) 0.2273(2) 0.058(2) Uani 1 1 d . U . . .
C129 C 0.4231(7) 0.1795(3) 0.20018(15) 0.054(3) Uani 0.719(4) 1 d G U P A 1
H129 H 0.3948 0.1800 0.1823 0.064 Uiso 0.719(4) 1 calc R U P A 1
C130 C 0.5145(7) 0.1758(3) 0.20499(19) 0.061(3) Uani 0.719(4) 1 d G U P A 1
H130 H 0.5581 0.1734 0.1909 0.073 Uiso 0.719(4) 1 calc R U P A 1
C131 C 0.5293(6) 0.1763(3) 0.2346(2) 0.063(3) Uani 0.719(4) 1 d G U P A 1
H131 H 0.5846 0.1744 0.2438 0.076 Uiso 0.719(4) 1 calc R U P A 1
C132 C 0.4471(7) 0.1804(3) 0.24807(14) 0.057(3) Uani 0.719(4) 1 d G U P A 1
H132 H 0.4377 0.1815 0.2678 0.068 Uiso 0.719(4) 1 calc R U P A 1
C133 C 0.3814(6) 0.1823(2) 0.22681(19) 0.049(3) Uani 0.719(4) 1 d G U P A 1
H133 H 0.3204 0.1851 0.2299 0.059 Uiso 0.719(4) 1 calc R U P A 1
Fe12 Fe 0.44716(15) 0.14017(5) 0.22374(4) 0.0458(7) Uani 0.719(4) 1 d . U P A 1
C29' C 0.3159(18) 0.0233(8) 0.2132(6) 0.070(6) Uani 0.281(4) 1 d G U P A 2
H29' H 0.2544 0.0251 0.2104 0.084 Uiso 0.281(4) 1 calc R U P A 2
C30' C 0.380(2) 0.0234(7) 0.1916(4) 0.064(5) Uani 0.281(4) 1 d G U P A 2
H30' H 0.3693 0.0253 0.1719 0.077 Uiso 0.281(4) 1 calc R U P A 2
C31' C 0.4639(18) 0.0203(7) 0.2046(6) 0.068(5) Uani 0.281(4) 1 d G U P A 2
H31' H 0.5187 0.0197 0.1951 0.082 Uiso 0.281(4) 1 calc R U P A 2
C32' C 0.451(2) 0.0183(7) 0.2342(5) 0.072(6) Uani 0.281(4) 1 d G U P A 2
H32' H 0.4961 0.0160 0.2480 0.086 Uiso 0.281(4) 1 calc R U P A 2
C33' C 0.360(2) 0.0201(8) 0.2395(5) 0.073(6) Uani 0.281(4) 1 d G U P A 2
H33' H 0.3327 0.0194 0.2575 0.087 Uiso 0.281(4) 1 calc R U P A 2
Fe2' Fe 0.4046(6) 0.06220(15) 0.22104(12) 0.071(2) Uani 0.281(4) 1 d . U P A 2
C134 C 0.1359(5) 0.10812(18) 0.01690(16) 0.0212(14) Uani 1 1 d . U . . .
C135 C 0.0553(4) 0.10170(18) 0.00050(15) 0.0202(14) Uani 1 1 d . U . . .
C136 C 0.0137(5) 0.07246(19) -0.00270(17) 0.0250(15) Uani 1 1 d . U . . .
H136 H 0.0351 0.0532 0.0042 0.030 Uiso 1 1 calc R U . . .
C137 C -0.0653(5) 0.0770(2) -0.01799(18) 0.0344(17) Uani 1 1 d . U . . .
H137 H -0.1066 0.0613 -0.0229 0.041 Uiso 1 1 calc R U . . .
C138 C -0.0717(5) 0.1091(2) -0.02458(18) 0.0345(17) Uani 1 1 d . U . . .
H138 H -0.1175 0.1186 -0.0352 0.041 Uiso 1 1 calc R U . . .
C139 C 0.0016(5) 0.1247(2) -0.01270(17) 0.0291(16) Uani 1 1 d . U . . .
H139 H 0.0129 0.1464 -0.0134 0.035 Uiso 1 1 calc R U . . .
C140 C -0.0517(6) 0.1110(2) 0.06031(18) 0.0312(17) Uani 1 1 d . U . . .
H140 H 0.0021 0.1132 0.0703 0.037 Uiso 1 1 calc R U . . .
C141 C -0.0980(5) 0.0827(2) 0.05566(17) 0.0280(16) Uani 1 1 d . U . . .
H141 H -0.0804 0.0627 0.0621 0.034 Uiso 1 1 calc R U . . .
C142 C -0.1749(5) 0.0894(2) 0.03979(17) 0.0286(16) Uani 1 1 d . U . . .
H142 H -0.2177 0.0748 0.0337 0.034 Uiso 1 1 calc R U . . .
C143 C -0.1763(5) 0.1221(2) 0.03466(18) 0.0312(17) Uani 1 1 d . U . . .
H143 H -0.2204 0.1331 0.0246 0.037 Uiso 1 1 calc R U . . .
C144 C -0.1003(6) 0.1353(2) 0.04724(18) 0.0349(17) Uani 1 1 d . U . . .
H144 H -0.0846 0.1566 0.0470 0.042 Uiso 1 1 calc R U . . .
C145 C 0.2776(5) 0.05396(18) 0.10238(16) 0.0224(14) Uani 1 1 d . U . . .
C146 C 0.2638(5) 0.02177(18) 0.11179(17) 0.0261(15) Uani 1 1 d . U . . .
C147 C 0.2880(5) -0.00566(19) 0.09684(19) 0.0302(16) Uani 1 1 d . U . . .
H147 H 0.3205 -0.0066 0.0798 0.036 Uiso 1 1 calc R U . . .
C148 C 0.2546(6) -0.0313(2) 0.1121(2) 0.0419(19) Uani 1 1 d . U . . .
H148 H 0.2612 -0.0525 0.1070 0.050 Uiso 1 1 calc R U . . .
C149 C 0.2108(7) -0.0205(2) 0.1358(2) 0.043(2) Uani 1 1 d . U . . .
H149 H 0.1820 -0.0330 0.1494 0.051 Uiso 1 1 calc R U . . .
C150 C 0.2161(6) 0.0126(2) 0.13612(19) 0.0341(17) Uani 1 1 d . U . . .
H150 H 0.1922 0.0260 0.1500 0.041 Uiso 1 1 calc R U . . .
C151 C 0.0849(6) 0.0271(2) 0.0745(2) 0.0423(19) Uani 1 1 d . U . . .
H151 H 0.1004 0.0478 0.0695 0.051 Uiso 1 1 calc R U . . .
C152 C 0.1078(6) -0.0004(2) 0.0599(2) 0.0371(18) Uani 1 1 d . U . . .
H152 H 0.1415 -0.0011 0.0431 0.045 Uiso 1 1 calc R U . . .
C153 C 0.0730(6) -0.0264(2) 0.0740(2) 0.0367(18) Uani 1 1 d . U . . .
H153 H 0.0794 -0.0476 0.0686 0.044 Uiso 1 1 calc R U . . .
C154 C 0.0270(6) -0.0150(2) 0.0976(2) 0.0392(19) Uani 1 1 d . U . . .
H154 H -0.0039 -0.0272 0.1109 0.047 Uiso 1 1 calc R U . . .
C155 C 0.0344(6) 0.0177(2) 0.0980(2) 0.043(2) Uani 1 1 d . U . . .
H155 H 0.0096 0.0312 0.1117 0.052 Uiso 1 1 calc R U . . .
C156 C 0.4787(4) 0.10945(17) 0.07598(15) 0.0187(13) Uani 1 1 d . U . . .
C157 C 0.5625(5) 0.11485(18) 0.09146(16) 0.0219(14) Uani 1 1 d . U . . .
C158 C 0.5741(5) 0.12447(18) 0.11964(17) 0.0227(14) Uani 1 1 d . U . . .
H158 H 0.5288 0.1304 0.1322 0.027 Uiso 1 1 calc R U . . .
C159 C 0.6637(5) 0.1237(2) 0.12598(19) 0.0299(16) Uani 1 1 d . U . . .
H159 H 0.6894 0.1286 0.1437 0.036 Uiso 1 1 calc R U . . .
C160 C 0.7098(5) 0.1145(2) 0.10152(18) 0.0286(16) Uani 1 1 d . U . . .
H160 H 0.7717 0.1129 0.0998 0.034 Uiso 1 1 calc R U . . .
C161 C 0.6471(5) 0.10805(19) 0.07973(18) 0.0262(15) Uani 1 1 d . U . . .
H161 H 0.6590 0.1007 0.0612 0.031 Uiso 1 1 calc R U . . .
C162 C 0.5410(6) 0.0429(2) 0.1105(2) 0.0369(18) Uani 1 1 d . U . . .
H162 H 0.4873 0.0419 0.1003 0.044 Uiso 1 1 calc R U . . .
C163 C 0.6259(6) 0.0358(2) 0.0999(2) 0.0389(19) Uani 1 1 d . U . . .
H163 H 0.6393 0.0291 0.0813 0.047 Uiso 1 1 calc R U . . .
C164 C 0.6870(6) 0.0404(2) 0.1222(2) 0.0379(18) Uani 1 1 d . U . . .
H164 H 0.7486 0.0371 0.1211 0.045 Uiso 1 1 calc R U . . .
C165 C 0.6418(6) 0.0505(2) 0.1460(2) 0.0391(19) Uani 1 1 d . U . . .
H165 H 0.6671 0.0556 0.1637 0.047 Uiso 1 1 calc R U . . .
C166 C 0.5514(6) 0.0518(2) 0.1391(2) 0.0354(18) Uani 1 1 d . U . . .
H166 H 0.5055 0.0577 0.1515 0.043 Uiso 1 1 calc R U . . .
C167 C 0.0909(4) 0.15749(17) 0.11661(16) 0.0193(14) Uani 1 1 d . U . . .
C168 C 0.0123(5) 0.16148(17) 0.13408(16) 0.0204(14) Uani 1 1 d . U . . .
C169 C 0.0115(5) 0.16504(18) 0.16410(17) 0.0237(15) Uani 1 1 d . U . . .
H169 H 0.0616 0.1663 0.1760 0.028 Uiso 1 1 calc R U . . .
C170 C -0.0766(5) 0.16630(19) 0.17301(18) 0.0287(16) Uani 1 1 d . U . . .
H170 H -0.0960 0.1687 0.1919 0.034 Uiso 1 1 calc R U . . .
C171 C -0.1313(5) 0.16337(18) 0.14871(17) 0.0240(15) Uani 1 1 d . U . . .
H171 H -0.1936 0.1635 0.1488 0.029 Uiso 1 1 calc R U . . .
C172 C -0.0777(5) 0.16020(17) 0.12437(16) 0.0211(14) Uani 1 1 d . U . . .
H172 H -0.0972 0.1577 0.1054 0.025 Uiso 1 1 calc R U . . .
C173 C 0.0169(6) 0.08636(19) 0.1414(2) 0.0324(17) Uani 1 1 d . U . . .
H173 H 0.0667 0.0855 0.1294 0.039 Uiso 1 1 calc R U . . .
C174 C 0.0173(7) 0.0905(2) 0.1717(2) 0.043(2) Uani 1 1 d . U . . .
H174 H 0.0679 0.0932 0.1833 0.051 Uiso 1 1 calc R U . . .
C175 C -0.0710(7) 0.0900(2) 0.1813(2) 0.045(2) Uani 1 1 d . U . . .
H175 H -0.0898 0.0918 0.2003 0.054 Uiso 1 1 calc R U . . .
C176 C -0.1260(6) 0.0862(2) 0.15738(18) 0.0336(17) Uani 1 1 d . U . . .
H176 H -0.1882 0.0853 0.1576 0.040 Uiso 1 1 calc R U . . .
C177 C -0.0727(5) 0.08380(19) 0.13299(18) 0.0283(16) Uani 1 1 d . U . . .
H177 H -0.0932 0.0810 0.1142 0.034 Uiso 1 1 calc R U . . .
C178 C 0.3396(4) 0.19123(18) 0.11395(16) 0.0207(13) Uani 1 1 d . U . . .
C179 C 0.3562(5) 0.2250(2) 0.11470(19) 0.0318(16) Uani 1 1 d . U . . .
C180 C 0.4033(6) 0.2405(2) 0.1370(2) 0.0420(19) Uani 1 1 d . U . . .
H180 H 0.4328 0.2309 0.1524 0.050 Uiso 1 1 calc R U . . .
C181 C 0.3973(7) 0.2729(2) 0.1318(3) 0.053(2) Uani 1 1 d . U . . .
H181 H 0.4215 0.2888 0.1433 0.064 Uiso 1 1 calc R U . . .
C182 C 0.3490(7) 0.2774(2) 0.1064(3) 0.050(2) Uani 1 1 d . U . . .
H182 H 0.3359 0.2969 0.0980 0.060 Uiso 1 1 calc R U . . .
C183 C 0.3235(6) 0.2482(2) 0.0958(2) 0.0384(18) Uani 1 1 d . U . . .
H183 H 0.2906 0.2446 0.0791 0.046 Uiso 1 1 calc R U . . .
C184 C 0.1804(7) 0.2270(3) 0.1538(2) 0.052(2) Uani 1 1 d . U . . .
H184 H 0.1786 0.2049 0.1540 0.063 Uiso 1 1 calc R U . . .
C185 C 0.2213(8) 0.2459(3) 0.1749(3) 0.062(3) Uani 1 1 d . U . . .
H185 H 0.2521 0.2391 0.1912 0.074 Uiso 1 1 calc R U . . .
C186 C 0.2059(9) 0.2773(3) 0.1661(3) 0.071(3) Uani 1 1 d . U . . .
H186 H 0.2244 0.2953 0.1761 0.085 Uiso 1 1 calc R U . . .
C187 C 0.1596(8) 0.2773(3) 0.1409(3) 0.071(3) Uani 1 1 d . U . . .
H187 H 0.1417 0.2952 0.1306 0.085 Uiso 1 1 calc R U . . .
C188 C 0.1436(7) 0.2459(3) 0.1329(3) 0.059(2) Uani 1 1 d . U . . .
H188 H 0.1135 0.2390 0.1165 0.071 Uiso 1 1 calc R U . . .
C189 C 0.3492(5) 0.17580(16) 0.02384(15) 0.0186(13) Uani 1 1 d . U . . .
C190 C 0.4276(5) 0.17932(18) 0.00718(17) 0.0243(15) Uani 1 1 d . U . . .
C191 C 0.4981(5) 0.1576(2) 0.00452(19) 0.0310(17) Uani 1 1 d . U . . .
H191 H 0.4999 0.1371 0.0120 0.037 Uiso 1 1 calc R U . . .
C192 C 0.5659(6) 0.1725(2) -0.0116(2) 0.0379(18) Uani 1 1 d . U . . .
H192 H 0.6210 0.1637 -0.0165 0.045 Uiso 1 1 calc R U . . .
C193 C 0.5365(5) 0.2025(2) -0.01898(19) 0.0340(17) Uani 1 1 d . U . . .
H193 H 0.5682 0.2170 -0.0300 0.041 Uiso 1 1 calc R U . . .
C194 C 0.4529(5) 0.20757(18) -0.00746(17) 0.0262(15) Uani 1 1 d . U . . .
H194 H 0.4192 0.2261 -0.0090 0.031 Uiso 1 1 calc R U . . .
C195 C 0.5394(7) 0.1943(2) 0.0672(2) 0.0425(19) Uani 1 1 d . U . . .
H195 H 0.5028 0.1810 0.0780 0.051 Uiso 1 1 calc R U . . .
C196 C 0.6209(6) 0.1872(3) 0.0577(2) 0.047(2) Uani 1 1 d . U . . .
H196 H 0.6511 0.1681 0.0607 0.057 Uiso 1 1 calc R U . . .
C197 C 0.6534(7) 0.2135(3) 0.0421(2) 0.053(2) Uani 1 1 d . U . . .
H197 H 0.7086 0.2151 0.0330 0.063 Uiso 1 1 calc R U . . .
C198 C 0.5893(7) 0.2359(3) 0.0430(2) 0.050(2) Uani 1 1 d . U . . .
H198 H 0.5929 0.2558 0.0345 0.060 Uiso 1 1 calc R U . . .
C199 C 0.5182(7) 0.2248(2) 0.0585(2) 0.044(2) Uani 1 1 d . U . . .
H199 H 0.4654 0.2358 0.0624 0.053 Uiso 1 1 calc R U . . .
C653 C 0.6038(15) 0.2995(6) 0.0975(5) 0.141(8) Uani 1 1 d . U . . .
H65C H 0.6396 0.2835 0.0883 0.212 Uiso 1 1 calc R U . . .
H65D H 0.5687 0.2900 0.1124 0.212 Uiso 1 1 calc R U . . .
H65E H 0.6422 0.3155 0.1056 0.212 Uiso 1 1 calc R U . . .
C654 C 0.5404(12) 0.3150(4) 0.0747(4) 0.107(5) Uani 1 1 d . U . . .
H65F H 0.5752 0.3249 0.0596 0.128 Uiso 1 1 calc R U . . .
H65G H 0.5021 0.2990 0.0661 0.128 Uiso 1 1 calc R U . . .
C656 C 0.4181(13) 0.3463(4) 0.0707(5) 0.112(5) Uani 1 1 d . U . . .
H65H H 0.3879 0.3276 0.0634 0.135 Uiso 1 1 calc R U . . .
H65I H 0.4409 0.3581 0.0543 0.135 Uiso 1 1 calc R U . . .
C657 C 0.3512(19) 0.3670(6) 0.0872(7) 0.187(11) Uani 1 1 d . U . . .
H65J H 0.3034 0.3732 0.0745 0.280 Uiso 1 1 calc R U . . .
H65K H 0.3811 0.3855 0.0944 0.280 Uiso 1 1 calc R U . . .
H65L H 0.3272 0.3551 0.1030 0.280 Uiso 1 1 calc R U . . .
N1 N -0.1981(5) 0.40379(18) 0.07361(18) 0.0422(17) Uani 1 1 d . U . . .
N2 N -0.6506(7) 0.2279(3) -0.1554(2) 0.069(2) Uani 1 1 d . U . . .
N3 N -0.1144(6) 0.2688(2) 0.1724(2) 0.058(2) Uani 1 1 d . U . . .
N4 N 0.1959(5) 0.08182(17) -0.08465(16) 0.0345(15) Uani 1 1 d . U . . .
O1 O -0.2197(3) 0.39014(12) -0.09000(11) 0.0193(10) Uani 1 1 d . U . . .
H1 H -0.1650 0.4030 -0.0900 0.023 Uiso 1 1 calc R U . . .
O1E O 0.4900(9) 0.3372(3) 0.0886(3) 0.117(4) Uani 1 1 d . U . . .
O1T O -0.0803(9) -0.0327(3) 0.1594(3) 0.129(4) Uani 1 1 d D U . . .
C1PL C -0.805(5) 0.102(2) -0.2117(10) 0.164(15) Uani 0.200(9) 1 d D U P B 1
H1P1 H -0.8286 0.0879 -0.1969 0.197 Uiso 0.200(9) 1 calc R U P B 1
H1P2 H -0.8009 0.1230 -0.2039 0.197 Uiso 0.200(9) 1 calc R U P B 1
C2PL C -0.715(5) 0.091(2) -0.2199(15) 0.164(15) Uani 0.200(9) 1 d D U P B 1
H2P1 H -0.6961 0.0739 -0.2073 0.246 Uiso 0.200(9) 1 calc R U P B 1
H2P2 H -0.6731 0.1081 -0.2185 0.246 Uiso 0.200(9) 1 calc R U P B 1
H2P3 H -0.7160 0.0831 -0.2394 0.246 Uiso 0.200(9) 1 calc R U P B 1
C3PL C -0.936(5) 0.1240(19) -0.2378(10) 0.164(15) Uani 0.200(9) 1 d D U P B 1
H3P1 H -0.9168 0.1441 -0.2298 0.197 Uiso 0.200(9) 1 calc R U P B 1
H3P2 H -0.9868 0.1165 -0.2267 0.197 Uiso 0.200(9) 1 calc R U P B 1
C4PL C -0.963(6) 0.128(2) -0.2683(11) 0.164(15) Uani 0.200(9) 1 d D U P B 1
H4P1 H -1.0256 0.1331 -0.2694 0.246 Uiso 0.200(9) 1 calc R U P B 1
H4P2 H -0.9512 0.1090 -0.2787 0.246 Uiso 0.200(9) 1 calc R U P B 1
H4P3 H -0.9290 0.1453 -0.2766 0.246 Uiso 0.200(9) 1 calc R U P B 1
O1PL O -0.865(4) 0.1016(15) -0.2366(9) 0.164(15) Uani 0.200(9) 1 d D U P B 1
C1P' C -0.712(3) 0.1079(13) -0.2366(9) 0.164(15) Uani 0.300(9) 1 d D U P B 2
H1P3 H -0.7176 0.1167 -0.2174 0.197 Uiso 0.300(9) 1 calc R U P B 2
H1P4 H -0.7448 0.0881 -0.2370 0.197 Uiso 0.300(9) 1 calc R U P B 2
C2P' C -0.617(3) 0.1008(14) -0.2415(10) 0.164(15) Uani 0.300(9) 1 d D U P B 2
H2P4 H -0.5989 0.0838 -0.2291 0.246 Uiso 0.300(9) 1 calc R U P B 2
H2P5 H -0.5819 0.1193 -0.2375 0.246 Uiso 0.300(9) 1 calc R U P B 2
H2P6 H -0.6090 0.0946 -0.2613 0.246 Uiso 0.300(9) 1 calc R U P B 2
C3P' C -0.854(3) 0.1314(13) -0.2542(10) 0.164(15) Uani 0.300(9) 1 d D U P B 2
H3P3 H -0.8697 0.1356 -0.2343 0.197 Uiso 0.300(9) 1 calc R U P B 2
H3P4 H -0.8797 0.1112 -0.2598 0.197 Uiso 0.300(9) 1 calc R U P B 2
C4P' C -0.890(4) 0.1569(13) -0.2729(10) 0.164(15) Uani 0.300(9) 1 d D U P B 2
H4P4 H -0.9538 0.1553 -0.2738 0.246 Uiso 0.300(9) 1 calc R U P B 2
H4P5 H -0.8653 0.1548 -0.2919 0.246 Uiso 0.300(9) 1 calc R U P B 2
H4P6 H -0.8733 0.1772 -0.2651 0.246 Uiso 0.300(9) 1 calc R U P B 2
O1P' O -0.755(3) 0.1299(10) -0.2569(7) 0.164(15) Uani 0.300(9) 1 d D U P B 2
O2 O -0.2604(4) 0.40859(15) -0.18237(13) 0.0374(13) Uani 1 1 d . U . . .
O2T O 0.0961(8) 0.5540(2) -0.1463(3) 0.042(3) Uani 0.5 1 d D U P . .
O3 O -0.3915(4) 0.41785(14) -0.16442(11) 0.0311(12) Uani 1 1 d . U . . .
O4 O -0.3654(3) 0.44932(13) -0.02374(12) 0.0273(11) Uani 1 1 d . U . . .
O5 O -0.3674(3) 0.40076(13) -0.00823(11) 0.0241(11) Uani 1 1 d . U . . .
O6 O -0.0802(3) 0.30078(13) -0.05894(12) 0.0292(12) Uani 1 1 d . U . . .
O7 O -0.1521(4) 0.28935(13) -0.09806(12) 0.0313(12) Uani 1 1 d . U . . .
O8 O -0.4003(3) 0.39655(13) -0.10183(11) 0.0236(11) Uani 1 1 d . U . . .
O9 O -0.4762(3) 0.40813(12) -0.06422(11) 0.0238(11) Uani 1 1 d . U . . .
O10 O -0.2480(4) 0.44248(13) -0.12546(12) 0.0300(12) Uani 1 1 d . U . . .
O11 O -0.3055(3) 0.45378(13) -0.08347(12) 0.0268(11) Uani 1 1 d . U . . .
O12 O -0.1821(3) 0.41351(13) -0.03460(11) 0.0253(11) Uani 1 1 d . U . . .
O13 O -0.1351(3) 0.36472(12) -0.03950(11) 0.0236(11) Uani 1 1 d . U . . .
O14 O -0.2854(3) 0.30720(13) -0.04968(12) 0.0265(11) Uani 1 1 d . U . . .
O15 O -0.3259(3) 0.35539(12) -0.05528(11) 0.0231(10) Uani 1 1 d . U . . .
O16 O -0.2919(3) 0.33482(13) -0.11479(11) 0.0267(11) Uani 1 1 d . U . . .
O17 O -0.3626(4) 0.34757(14) -0.15410(12) 0.0318(12) Uani 1 1 d . U . . .
O18 O -0.0732(3) 0.35278(13) -0.10945(12) 0.0276(11) Uani 1 1 d . U . . .
O19 O -0.1555(3) 0.36905(14) -0.14553(12) 0.0311(12) Uani 1 1 d . U . . .
O100 O 0.2268(3) 0.12074(11) 0.07611(10) 0.0179(10) Uani 1 1 d . U . . .
H100 H 0.1719 0.1082 0.0781 0.022 Uiso 1 1 calc R U . . .
O102 O 0.1534(3) 0.22242(12) 0.06768(12) 0.0268(11) Uani 1 1 d . U . . .
O103 O 0.0845(3) 0.19960(13) 0.03259(12) 0.0271(11) Uani 1 1 d . U . . .
O104 O 0.3672(3) 0.09848(12) -0.00397(11) 0.0213(10) Uani 1 1 d . U . . .
O105 O 0.3694(3) 0.05230(12) 0.01648(11) 0.0226(11) Uani 1 1 d . U . . .
O106 O 0.4030(3) 0.10646(13) 0.15146(11) 0.0274(12) Uani 1 1 d . U . . .
O107 O 0.2768(4) 0.11940(14) 0.17048(12) 0.0324(12) Uani 1 1 d . U . . .
O108 O 0.1521(4) 0.13676(13) 0.02194(11) 0.0280(11) Uani 1 1 d . U . . .
O109 O 0.1840(3) 0.08603(13) 0.02464(12) 0.0267(11) Uani 1 1 d . U . . .
O110 O 0.3098(3) 0.05771(12) 0.07801(11) 0.0232(11) Uani 1 1 d . U . . .
O111 O 0.2549(3) 0.07540(12) 0.11847(11) 0.0264(11) Uani 1 1 d . U . . .
O112 O 0.4799(3) 0.09765(12) 0.05206(11) 0.0206(10) Uani 1 1 d . U . . .
O113 O 0.4058(3) 0.11685(12) 0.08768(10) 0.0187(10) Uani 1 1 d . U . . .
O114 O 0.1613(3) 0.15016(13) 0.12936(11) 0.0240(11) Uani 1 1 d . U . . .
O115 O 0.0834(3) 0.16167(12) 0.09047(11) 0.0215(10) Uani 1 1 d . U . . .
O116 O 0.3686(3) 0.17459(13) 0.13339(11) 0.0276(11) Uani 1 1 d . U . . .
O117 O 0.2958(3) 0.17925(12) 0.09390(11) 0.0222(10) Uani 1 1 d . U . . .
O118 O 0.3360(3) 0.14999(11) 0.03732(11) 0.0194(10) Uani 1 1 d . U . . .
O119 O 0.2940(3) 0.19725(12) 0.02567(11) 0.0229(11) Uani 1 1 d . U . . .
Fe1 Fe -0.40387(13) 0.39609(4) -0.24196(3) 0.0564(4) Uani 1 1 d . U . . .
Fe2 Fe -0.56857(7) 0.44302(3) 0.02176(3) 0.0351(3) Uani 1 1 d . U . . .
Fe3 Fe -0.13213(8) 0.21389(3) -0.05885(3) 0.0372(3) Uani 1 1 d . U . . .
Fe4 Fe -0.61416(7) 0.43609(3) -0.12306(3) 0.0296(3) Uani 1 1 d . U . . .
Fe5 Fe -0.15699(8) 0.51789(3) -0.09820(3) 0.0292(3) Uani 1 1 d . U . . .
Fe6 Fe 0.07159(6) 0.40445(2) -0.03242(2) 0.0175(2) Uani 1 1 d . U . . .
Fe7 Fe -0.52876(7) 0.30473(3) -0.04674(3) 0.0270(3) Uani 1 1 d . U . . .
Fe8 Fe -0.26501(10) 0.27181(3) -0.16987(3) 0.0453(3) Uani 1 1 d . U . . .
Fe9 Fe 0.05143(7) 0.39986(3) -0.16816(2) 0.0269(2) Uani 1 1 d . U . . .
Fe10 Fe 0.11369(7) 0.28381(3) 0.01269(3) 0.0310(3) Uani 1 1 d . U . . .
Fe11 Fe 0.57029(7) 0.05364(3) -0.03033(2) 0.0278(3) Uani 1 1 d . U . . .
Fe13 Fe -0.06566(6) 0.10260(3) 0.01805(2) 0.0208(2) Uani 1 1 d . U . . .
Fe14 Fe 0.15573(7) -0.00222(3) 0.09997(3) 0.0262(2) Uani 1 1 d . U . . .
Fe15 Fe 0.62161(7) 0.08062(3) 0.11360(2) 0.0233(2) Uani 1 1 d . U . . .
Fe16 Fe -0.05095(7) 0.12534(3) 0.15293(2) 0.0216(2) Uani 1 1 d . U . . .
Fe17 Fe 0.27500(9) 0.25407(3) 0.13568(3) 0.0438(3) Uani 1 1 d . U . . .
Fe18 Fe 0.54024(7) 0.19751(3) 0.02399(3) 0.0283(3) Uani 1 1 d . U . . .
Tb1 Tb -0.28784(2) 0.39147(2) -0.13507(2) 0.02178(9) Uani 1 1 d . U . . .
Tb2 Tb -0.32122(2) 0.40975(2) -0.05614(2) 0.01757(8) Uani 1 1 d . U . . .
Tb3 Tb -0.18687(2) 0.33778(2) -0.07822(2) 0.01947(8) Uani 1 1 d . U . . .
Tb11 Tb 0.19483(2) 0.17057(2) 0.05682(2) 0.01705(8) Uani 1 1 d . U . . .
Tb12 Tb 0.29590(2) 0.12751(2) 0.12062(2) 0.01697(8) Uani 1 1 d . U . . .
Tb13 Tb 0.32487(2) 0.09637(2) 0.04445(2) 0.01495(8) Uani 1 1 d . U . . .
Cl1 Cl 0.2592(4) 0.13227(12) -0.15643(11) 0.127(2) Uani 1 1 d . . . . .
Cl2 Cl -0.2535(12) 0.3567(2) 0.1545(3) 0.062(5) Uani 0.47(4) 1 d . . P C 9
Cl2' Cl -0.2414(9) 0.3459(6) 0.1394(8) 0.136(11) Uani 0.53(4) 1 d . . P C 10


_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
C1 O2 1.255(11) . ?
C1 O3 1.274(10) . ?
C1 C2 1.491(12) . ?
C1 Tb1 2.732(9) . ?
C1N C2N 1.498(16) . ?
C1N N1 1.538(13) . ?
C1T C2T 1.491(17) . ?
C1T O1T 1.490(16) . ?
C2 C6 1.425(16) . ?
C2 C3 1.444(15) . ?
C2 Fe1 2.027(9) . ?
C2N C3N 1.509(16) . ?
C3 C4 1.402(17) . ?
C3 Fe1 2.046(11) . ?
C3N C4N 1.511(14) . ?
C4 C5 1.42(2) . ?
C4 Fe1 2.079(12) . ?
C5 C6 1.450(15) . ?
C5 Fe1 2.056(12) . ?
C5N C6N 1.443(18) . ?
C5N N1 1.514(14) . ?
C5T O2T 1.449(16) . ?
C5T C6T 1.479(18) . ?
C6 Fe1 2.071(12) . ?
C6N C7N 1.488(19) . ?
C6T C7T 1.545(19) . ?
C7 C11 1.403(17) . ?
C7 C8 1.437(17) . ?
C7 Fe1 2.032(10) . ?
C7N C8N 1.36(3) . ?
C7T C8T 1.541(19) . ?
C8 C9 1.435(15) . ?
C8 Fe1 2.078(12) . ?
C8T O2T 1.449(18) . ?
C9 C10 1.391(17) . ?
C9 Fe1 2.078(12) . ?
C9N C10N 1.498(16) . ?
C9N N1 1.527(12) . ?
C10 C11 1.486(15) . ?
C10 Fe1 2.023(10) . ?
C10N C11N 1.515(18) . ?
C2T C3T 1.507(18) . ?
C11 Fe1 2.049(12) . ?
C11N C12N 1.43(2) . ?
C3T C4T 1.492(17) . ?
C12 O5 1.270(10) . ?
C12 O4 1.273(10) . ?
C12 C13 1.470(11) . ?
C12 Tb2 2.745(7) . ?
C4T O1T 1.507(16) . ?
C13 C14 1.408(14) . ?
C13 C17 1.454(15) . ?
C13 Fe2 2.039(7) . ?
C13N C14N 1.526(15) . ?
C13N N1 1.511(14) . ?
C14 C15 1.508(15) . ?
C14 Fe2 2.027(11) . ?
C14N C15N 1.476(15) . ?
C15 C16 1.357(19) . ?
C15 Fe2 2.031(10) . ?
C15N C16N 1.499(15) . ?
C16 C17 1.420(15) . ?
C16 Fe2 2.072(11) . ?
C17 Fe2 2.074(10) . ?
C17N C18N 1.477(19) . ?
C17N N2 1.530(16) . ?
C18 C22 1.397(14) . ?
C18 C19 1.393(14) . ?
C18 Fe2 2.052(8) . ?
C18N C19N 1.55(2) . ?
C19 C20 1.425(13) . ?
C19 Fe2 2.055(9) . ?
C19N C20N 1.50(2) . ?
C20 C21 1.412(14) . ?
C20 Fe2 2.049(8) . ?
C21 C22 1.407(13) . ?
C21 Fe2 2.017(9) . ?
C21N N2 1.505(18) . ?
C21N C22N 1.55(2) . ?
C22 Fe2 2.019(9) . ?
C22N C23N 1.49(3) . ?
C23 O6 1.257(10) . ?
C23 O7 1.289(10) . ?
C23 C24 1.485(11) . ?
C23 Tb3 2.761(8) . ?
C23N C24N 1.63(3) . ?
C24 C28 1.409(13) . ?
C24 C25 1.427(13) . ?
C24 Fe3 2.018(8) . ?
C25 C26 1.397(14) . ?
C25 Fe3 2.024(10) . ?
C26 C27 1.408(16) . ?
C26 Fe3 2.056(9) . ?
C27 C28 1.435(14) . ?
C27 Fe3 2.052(9) . ?
C28 Fe3 2.042(9) . ?
C29 C33 1.421(16) . ?
C29 C30 1.440(15) . ?
C29 Fe3 2.043(9) . ?
C29N C30N 1.50(2) . ?
C29N N2 1.513(16) . ?
C30 C31 1.421(15) . ?
C30 Fe3 2.050(10) . ?
C30N C31N 1.64(3) . ?
C31 C32 1.419(17) . ?
C31 Fe3 2.052(10) . ?
C31N C32N 1.83(4) . ?
C32 C33 1.433(16) . ?
C32 Fe3 2.051(11) . ?
C33 Fe3 2.039(11) . ?
C33N N2 1.526(17) . ?
C33N C34N 1.54(2) . ?
C34 O9 1.255(9) . ?
C34 O8 1.270(9) . ?
C34 C35 1.482(10) . ?
C34 Tb2 2.839(7) . ?
C34N C35N 1.55(2) . ?
C35 C36 1.412(12) . ?
C35 C39 1.432(11) . ?
C35 Fe4 2.006(8) . ?
C35N C36N 1.45(3) . ?
C36 C37 1.417(12) . ?
C36 Fe4 2.034(9) . ?
C37 C38 1.417(13) . ?
C37 Fe4 2.060(9) . ?
C37N N3 1.511(15) . ?
C37N C38N 1.509(17) . ?
C38 C39 1.423(12) . ?
C38 Fe4 2.064(8) . ?
C38N C39N 1.529(16) . ?
C39 Fe4 2.033(9) . ?
C39N C40N 1.514(17) . ?
C40 C41 1.420(15) . ?
C40 C44 1.431(14) . ?
C40 Fe4 2.034(9) . ?
C41 C42 1.399(14) . ?
C41 Fe4 2.033(10) . ?
C41N C42N 1.489(18) . ?
C41N N3 1.525(14) . ?
C42 C43 1.405(16) . ?
C42 Fe4 2.046(10) . ?
C42N C43N 1.449(18) . ?
C43 C44 1.403(15) . ?
C43 Fe4 2.038(10) . ?
C43N C44N 1.430(19) . ?
C44 Fe4 2.036(11) . ?
C45 O10 1.248(10) . ?
C45 O11 1.272(10) . ?
C45 C46 1.482(11) . ?
C45N C46N 1.515(17) . ?
C45N N3 1.537(16) . ?
C46 C47 1.417(12) . ?
C46 C50 1.426(12) . ?
C46 Fe5 2.010(8) . ?
C46N C47N 1.55(2) . ?
C47 C48 1.421(13) . ?
C47 Fe5 2.030(9) . ?
C47N C48N 1.62(2) . ?
C48 C49 1.415(15) . ?
C48 Fe5 2.051(10) . ?
C49 C50 1.416(14) . ?
C49 Fe5 2.040(10) . ?
C49N N3 1.484(16) . ?
C49N C50N 1.53(2) . ?
C50 Fe5 2.038(9) . ?
C50N C51N 1.47(2) . ?
C51 C55 1.414(16) . ?
C51 C52 1.418(14) . ?
C51 Fe5 2.040(10) . ?
C51N C52N 1.52(3) . ?
C52 C53 1.423(14) . ?
C52 Fe5 2.044(10) . ?
C53 C54 1.423(14) . ?
C53 Fe5 2.028(9) . ?
C53N C54N 1.506(13) . ?
C53N N4 1.523(11) . ?
C54 C55 1.422(14) . ?
C54 Fe5 2.045(9) . ?
C54N C55N 1.541(14) . ?
C55 Fe5 2.039(10) . ?
C55N C56N 1.520(13) . ?
C56 O12 1.246(9) . ?
C56 O13 1.259(9) . ?
C56 C57 1.484(10) . ?
C57 C61 1.426(10) . ?
C57 C58 1.434(11) . ?
C57 Fe6 2.028(7) . ?
C57N C58N 1.512(15) . ?
C57N N4 1.541(12) . ?
C58 C59 1.428(11) . ?
C58 Fe6 2.014(8) . ?
C58N C59N 1.503(17) . ?
C59 C60 1.429(12) . ?
C59 Fe6 2.047(8) . ?
C59N C60N 1.49(2) . ?
C60 C61 1.417(10) . ?
C60 Fe6 2.047(8) . ?
C61 Fe6 2.052(7) . ?
C61N N4 1.496(12) . ?
C61N C62N 1.513(12) . ?
C62 C63 1.409(12) . ?
C62 C66 1.429(11) . ?
C62 Fe6 2.042(8) . ?
C62N C63N 1.506(14) . ?
C63 C64 1.430(12) . ?
C63 Fe6 2.046(8) . ?
C63N C64N 1.503(14) . ?
C64 C65 1.413(12) . ?
C64 Fe6 2.050(8) . ?
C65 C66 1.430(11) . ?
C65 Fe6 2.034(8) . ?
C65N C66N 1.510(15) . ?
C65N N4 1.529(11) . ?
C66 Fe6 2.045(8) . ?
C66N C67N 1.508(15) . ?
C67 O14 1.257(9) . ?
C67 O15 1.276(9) . ?
C67 C68 1.460(10) . ?
C67 Tb3 2.850(7) . ?
C67N C68N 1.508(19) . ?
C68 C72 1.433(11) . ?
C68 C69 1.439(11) . ?
C68 Fe7 2.025(7) . ?
C69 C70 1.419(12) . ?
C69 Fe7 2.041(9) . ?
C70 C71 1.437(12) . ?
C70 Fe7 2.050(9) . ?
C71 C72 1.412(11) . ?
C71 Fe7 2.050(9) . ?
C72 Fe7 2.042(8) . ?
C73 C74 1.365(17) . ?
C73 C77 1.380(16) . ?
C73 Fe7 2.037(11) . ?
C74 C75 1.414(17) . ?
C74 Fe7 2.020(11) . ?
C75 C76 1.400(17) . ?
C75 Fe7 2.021(10) . ?
C76 C77 1.390(15) . ?
C76 Fe7 2.033(10) . ?
C77 Fe7 2.046(11) . ?
C78 O17 1.276(10) . ?
C78 O16 1.279(9) . ?
C78 C79 1.469(12) . ?
C78 Tb1 2.867(8) . ?
C79 C80 1.406(14) . ?
C79 C83 1.446(13) . ?
C79 Fe8 2.027(10) . ?
C80 C81 1.415(14) . ?
C80 Fe8 2.083(10) . ?
C81 C82 1.393(16) . ?
C81 Fe8 2.046(11) . ?
C82 C83 1.406(16) . ?
C82 Fe8 2.008(11) . ?
C83 Fe8 2.026(11) . ?
C84 C88 1.384(18) . ?
C84 C85 1.39(2) . ?
C84 Fe8 2.055(12) . ?
C85 C86 1.41(2) . ?
C85 Fe8 2.067(14) . ?
C86 C87 1.401(19) . ?
C86 Fe8 2.036(13) . ?
C87 C88 1.405(15) . ?
C87 Fe8 2.037(12) . ?
C88 Fe8 2.025(11) . ?
C89 O18 1.244(10) . ?
C89 O19 1.279(10) . ?
C89 C90 1.470(11) . ?
C90 C91 1.423(12) . ?
C90 C94 1.430(11) . ?
C90 Fe9 2.027(8) . ?
C91 C92 1.406(11) . ?
C91 Fe9 2.011(8) . ?
C92 C93 1.415(12) . ?
C92 Fe9 2.039(8) . ?
C93 C94 1.415(11) . ?
C93 Fe9 2.054(9) . ?
C94 Fe9 2.052(8) . ?
C95 C96 1.396(15) . ?
C95 C99 1.418(13) . ?
C95 Fe9 2.058(10) . ?
C96 C97 1.419(17) . ?
C96 Fe9 2.058(11) . ?
C97 C98 1.448(14) . ?
C97 Fe9 2.037(10) . ?
C98 C99 1.435(13) . ?
C98 Fe9 2.065(9) . ?
C99 Fe9 2.050(8) . ?
C101 O103 1.254(10) . ?
C101 O102 1.266(9) . ?
C101 C102 1.487(11) . ?
C101 Tb11 2.726(7) . ?
C102 C106 1.425(12) . ?
C102 C103 1.427(13) . ?
C102 Fe10 2.018(8) . ?
C103 C104 1.425(12) . ?
C103 Fe10 2.028(9) . ?
C104 C105 1.421(15) . ?
C104 Fe10 2.049(9) . ?
C105 C106 1.421(13) . ?
C105 Fe10 2.059(8) . ?
C106 Fe10 2.058(9) . ?
C107 C108 1.412(14) . ?
C107 C111 1.428(15) . ?
C107 Fe10 2.049(8) . ?
C108 C109 1.404(16) . ?
C108 Fe10 2.034(10) . ?
C109 C110 1.393(18) . ?
C109 Fe10 2.023(10) . ?
C110 C111 1.404(14) . ?
C110 Fe10 2.038(10) . ?
C111 Fe10 2.048(10) . ?
C112 O105 1.262(9) . ?
C112 O104 1.278(9) . ?
C112 C113 1.476(11) . ?
C112 Tb13 2.745(7) . ?
C113 C114 1.415(13) . ?
C113 C117 1.435(13) . ?
C113 Fe11 2.047(7) . ?
C114 C115 1.436(14) . ?
C114 Fe11 2.018(9) . ?
C115 C116 1.370(18) . ?
C115 Fe11 2.023(10) . ?
C116 C117 1.420(14) . ?
C116 Fe11 2.072(10) . ?
C117 Fe11 2.064(9) . ?
C118 C119 1.405(13) . ?
C118 C122 1.407(13) . ?
C118 Fe11 2.039(8) . ?
C119 C120 1.413(13) . ?
C119 Fe11 2.039(8) . ?
C120 C121 1.396(13) . ?
C120 Fe11 2.042(8) . ?
C121 C122 1.430(12) . ?
C121 Fe11 2.030(9) . ?
C122 Fe11 2.027(8) . ?
C123 O107 1.263(10) . ?
C123 O106 1.271(9) . ?
C123 C124 1.493(12) . ?
C123 Tb12 2.743(8) . ?
C124 C128 1.410(15) . ?
C124 C125 1.454(16) . ?
C124 Fe12 2.013(10) . ?
C124 Fe2' 2.058(11) . ?
C125 C126 1.421(15) . ?
C125 Fe12 2.031(12) . ?
C125 Fe2' 2.181(13) . ?
C126 C127 1.41(2) . ?
C126 Fe12 2.107(13) . ?
C126 Fe2' 2.236(15) . ?
C127 C128 1.458(18) . ?
C127 Fe12 2.088(12) . ?
C127 Fe2' 2.125(14) . ?
C128 Fe2' 2.062(14) . ?
C128 Fe12 2.102(12) . ?
C129 C133 1.4200 . ?
C129 C130 1.4200 . ?
C129 Fe12 2.060(10) . ?
C130 C131 1.4200 . ?
C130 Fe12 2.050(11) . ?
C131 C132 1.4200 . ?
C131 Fe12 2.062(11) . ?
C132 C133 1.4200 . ?
C132 Fe12 2.078(10) . ?
C133 Fe12 2.077(10) . ?
C29' C30' 1.4200 . ?
C29' C33' 1.4200 . ?
C29' Fe2' 2.18(3) . ?
C30' C31' 1.4200 . ?
C30' Fe2' 2.21(3) . ?
C31' C32' 1.4200 . ?
C31' Fe2' 2.16(3) . ?
C32' C33' 1.4200 . ?
C32' Fe2' 2.11(3) . ?
C33' Fe2' 2.12(3) . ?
C134 O109 1.254(9) . ?
C134 O108 1.279(9) . ?
C134 C135 1.478(10) . ?
C135 C136 1.416(11) . ?
C135 C139 1.426(11) . ?
C135 Fe13 2.026(7) . ?
C136 C137 1.417(11) . ?
C136 Fe13 2.030(8) . ?
C137 C138 1.421(14) . ?
C137 Fe13 2.033(9) . ?
C138 C139 1.416(12) . ?
C138 Fe13 2.041(9) . ?
C139 Fe13 2.022(8) . ?
C140 C144 1.422(13) . ?
C140 C141 1.422(12) . ?
C140 Fe13 2.045(8) . ?
C141 C142 1.420(12) . ?
C141 Fe13 2.039(8) . ?
C142 C143 1.427(12) . ?
C142 Fe13 2.043(8) . ?
C143 C144 1.418(13) . ?
C143 Fe13 2.044(8) . ?
C144 Fe13 2.042(8) . ?
C145 O111 1.246(9) . ?
C145 O110 1.267(9) . ?
C145 C146 1.470(11) . ?
C146 C150 1.422(12) . ?
C146 C147 1.426(12) . ?
C146 Fe14 2.021(8) . ?
C147 C148 1.414(13) . ?
C147 Fe14 2.028(8) . ?
C148 C149 1.387(15) . ?
C148 Fe14 2.039(10) . ?
C149 C150 1.426(13) . ?
C149 Fe14 2.046(10) . ?
C150 Fe14 2.043(9) . ?
C151 C152 1.412(14) . ?
C151 C155 1.416(15) . ?
C151 Fe14 2.050(9) . ?
C152 C153 1.409(13) . ?
C152 Fe14 2.034(9) . ?
C153 C154 1.412(13) . ?
C153 Fe14 2.045(9) . ?
C154 C155 1.412(13) . ?
C154 Fe14 2.041(9) . ?
C155 Fe14 2.042(9) . ?
C156 O112 1.242(9) . ?
C156 O113 1.285(8) . ?
C156 C157 1.489(10) . ?
C156 Tb13 2.832(7) . ?
C157 C158 1.408(11) . ?
C157 C161 1.436(10) . ?
C157 Fe15 2.018(8) . ?
C158 C159 1.398(11) . ?
C158 Fe15 2.041(8) . ?
C159 C160 1.415(12) . ?
C159 Fe15 2.048(9) . ?
C160 C161 1.431(11) . ?
C160 Fe15 2.065(8) . ?
C161 Fe15 2.031(8) . ?
C162 C166 1.415(14) . ?
C162 C163 1.425(13) . ?
C162 Fe15 2.039(9) . ?
C163 C164 1.422(13) . ?
C163 Fe15 2.037(9) . ?
C164 C165 1.391(14) . ?
C164 Fe15 2.038(9) . ?
C165 C166 1.416(13) . ?
C165 Fe15 2.030(9) . ?
C166 Fe15 2.036(9) . ?
C167 O115 1.257(9) . ?
C167 O114 1.269(9) . ?
C167 C168 1.470(10) . ?
C168 C169 1.431(11) . ?
C168 C172 1.446(10) . ?
C168 Fe16 2.038(7) . ?
C169 C170 1.409(11) . ?
C169 Fe16 2.024(8) . ?
C170 C171 1.425(11) . ?
C170 Fe16 2.041(8) . ?
C171 C172 1.423(11) . ?
C171 Fe16 2.052(8) . ?
C172 Fe16 2.060(8) . ?
C173 C177 1.426(12) . ?
C173 C174 1.448(14) . ?
C173 Fe16 2.046(8) . ?
C174 C175 1.423(15) . ?
C174 Fe16 2.028(9) . ?
C175 C176 1.416(13) . ?
C175 Fe16 2.054(9) . ?
C176 C177 1.419(12) . ?
C176 Fe16 2.048(9) . ?
C177 Fe16 2.048(8) . ?
C178 O116 1.247(10) . ?
C178 O117 1.268(9) . ?
C178 C179 1.474(11) . ?
C178 Tb12 2.839(7) . ?
C179 C183 1.430(14) . ?
C179 C180 1.439(13) . ?
C179 Fe17 2.024(9) . ?
C180 C181 1.417(15) . ?
C180 Fe17 2.041(10) . ?
C181 C182 1.420(16) . ?
C181 Fe17 2.042(10) . ?
C182 C183 1.407(13) . ?
C182 Fe17 2.053(11) . ?
C183 Fe17 2.048(10) . ?
C184 C188 1.396(18) . ?
C184 C185 1.428(15) . ?
C184 Fe17 2.045(11) . ?
C185 C186 1.432(19) . ?
C185 Fe17 2.064(12) . ?
C186 C187 1.39(2) . ?
C186 Fe17 2.049(12) . ?
C187 C188 1.426(17) . ?
C187 Fe17 2.039(13) . ?
C188 Fe17 2.038(11) . ?
C189 O119 1.251(9) . ?
C189 O118 1.297(9) . ?
C189 C190 1.444(10) . ?
C189 Tb11 2.839(7) . ?
C190 C191 1.431(11) . ?
C190 C194 1.452(11) . ?
C190 Fe18 2.045(8) . ?
C191 C192 1.441(12) . ?
C191 Fe18 2.052(9) . ?
C192 C193 1.408(13) . ?
C192 Fe18 2.040(10) . ?
C193 C194 1.405(11) . ?
C193 Fe18 2.048(9) . ?
C194 Fe18 2.040(8) . ?
C195 C196 1.360(14) . ?
C195 C199 1.413(14) . ?
C195 Fe18 2.055(10) . ?
C196 C197 1.441(15) . ?
C196 Fe18 2.059(10) . ?
C197 C198 1.371(16) . ?
C197 Fe18 2.044(10) . ?
C198 C199 1.396(14) . ?
C198 Fe18 2.023(10) . ?
C199 Fe18 2.044(10) . ?
C653 C654 1.59(3) . ?
C654 O1E 1.39(2) . ?
C656 O1E 1.44(2) . ?
C656 C657 1.57(3) . ?
O1 Tb1 2.372(5) . ?
O1 Tb3 2.373(5) . ?
O1 Tb2 2.388(5) . ?
C1PL O1PL 1.49(2) . ?
C1PL C2PL 1.51(2) . ?
C3PL O1PL 1.46(2) . ?
C3PL C4PL 1.51(2) . ?
C1P' C2P' 1.49(2) . ?
C1P' O1P' 1.500(19) . ?
C3P' O1P' 1.506(19) . ?
C3P' C4P' 1.51(2) . ?
O2 Tb1 2.398(6) . ?
O3 Tb1 2.388(6) . ?
O4 Tb2 2.391(5) . ?
O5 Tb2 2.411(5) . ?
O6 Tb3 2.449(6) . ?
O7 Tb3 2.347(6) . ?
O8 Tb1 2.343(5) . ?
O8 Tb2 2.538(5) . ?
O9 Tb2 2.393(5) . ?
O10 Tb1 2.321(6) . ?
O11 Tb2 2.307(5) . ?
O12 Tb2 2.356(5) . ?
O13 Tb3 2.307(5) . ?
O14 Tb3 2.415(5) . ?
O15 Tb2 2.340(5) . ?
O15 Tb3 2.504(5) . ?
O16 Tb3 2.358(5) . ?
O16 Tb1 2.620(6) . ?
O17 Tb1 2.381(5) . ?
O18 Tb3 2.373(5) . ?
O19 Tb1 2.292(6) . ?
O100 Tb13 2.368(5) . ?
O100 Tb12 2.372(5) . ?
O100 Tb11 2.380(5) . ?
O102 Tb11 2.375(5) . ?
O103 Tb11 2.385(5) . ?
O104 Tb13 2.388(5) . ?
O105 Tb13 2.413(5) . ?
O106 Tb12 2.367(5) . ?
O107 Tb12 2.407(6) . ?
O108 Tb11 2.294(5) . ?
O109 Tb13 2.382(5) . ?
O110 Tb13 2.313(5) . ?
O111 Tb12 2.329(5) . ?
O112 Tb13 2.390(5) . ?
O113 Tb12 2.339(5) . ?
O113 Tb13 2.544(5) . ?
O114 Tb12 2.310(5) . ?
O115 Tb11 2.366(5) . ?
O116 Tb12 2.386(5) . ?
O117 Tb11 2.361(5) . ?
O117 Tb12 2.561(5) . ?
O118 Tb13 2.337(5) . ?
O118 Tb11 2.506(5) . ?
O119 Tb11 2.408(5) . ?
Tb1 Tb2 3.8580(5) . ?
Tb1 Tb3 3.8637(6) . ?
Tb2 Tb3 3.8591(5) . ?
Tb11 Tb13 3.8038(5) . ?
Tb11 Tb12 3.8610(5) . ?
Tb12 Tb13 3.8768(5) . ?

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
O2 C1 O3 121.9(8) . . ?
O2 C1 C2 120.4(8) . . ?
O3 C1 C2 117.7(8) . . ?
O2 C1 Tb1 61.3(4) . . ?
O3 C1 Tb1 60.9(4) . . ?
C2 C1 Tb1 173.2(6) . . ?
C2N C1N N1 115.5(9) . . ?
C2T C1T O1T 103.2(16) . . ?
C6 C2 C3 110.3(9) . . ?
C6 C2 C1 125.5(9) . . ?
C3 C2 C1 123.4(10) . . ?
C6 C2 Fe1 71.3(6) . . ?
C3 C2 Fe1 69.9(6) . . ?
C1 C2 Fe1 117.7(6) . . ?
C1N C2N C3N 112.4(10) . . ?
C4 C3 C2 107.7(12) . . ?
C4 C3 Fe1 71.4(7) . . ?
C2 C3 Fe1 68.5(6) . . ?
C4N C3N C2N 112.7(10) . . ?
C3 C4 C5 107.3(11) . . ?
C3 C4 Fe1 68.9(6) . . ?
C5 C4 Fe1 69.0(7) . . ?
C4 C5 C6 110.7(11) . . ?
C4 C5 Fe1 70.7(7) . . ?
C6 C5 Fe1 70.0(6) . . ?
C6N C5N N1 120.7(10) . . ?
O2T C5T C6T 108.1(17) . . ?
C2 C6 C5 103.9(11) . . ?
C2 C6 Fe1 68.0(6) . . ?
C5 C6 Fe1 68.9(7) . . ?
C5N C6N C7N 113.8(13) . . ?
C5T C6T C7T 93.8(17) . . ?
C11 C7 C8 110.8(10) . . ?
C11 C7 Fe1 70.5(6) . . ?
C8 C7 Fe1 71.3(6) . . ?
C8N C7N C6N 121.4(18) . . ?
C6T C7T C8T 98(2) . . ?
C7 C8 C9 107.5(11) . . ?
C7 C8 Fe1 67.8(7) . . ?
C9 C8 Fe1 69.8(7) . . ?
O2T C8T C7T 104.1(18) . . ?
C10 C9 C8 107.1(11) . . ?
C10 C9 Fe1 68.1(7) . . ?
C8 C9 Fe1 69.8(7) . . ?
C10N C9N N1 118.1(10) . . ?
C9 C10 C11 110.7(10) . . ?
C9 C10 Fe1 72.3(6) . . ?
C11 C10 Fe1 69.5(6) . . ?
C9N C10N C11N 111.9(12) . . ?
C1T C2T C3T 98.7(16) . . ?
C7 C11 C10 103.9(11) . . ?
C7 C11 Fe1 69.2(7) . . ?
C10 C11 Fe1 67.7(6) . . ?
C12N C11N C10N 119.8(17) . . ?
C4T C3T C2T 102.9(16) . . ?
O5 C12 O4 121.1(7) . . ?
O5 C12 C13 120.1(7) . . ?
O4 C12 C13 118.7(7) . . ?
O5 C12 Tb2 61.4(4) . . ?
O4 C12 Tb2 60.5(4) . . ?
C13 C12 Tb2 171.5(5) . . ?
O1T C4T C3T 103.6(15) . . ?
C14 C13 C17 109.4(8) . . ?
C14 C13 C12 127.7(9) . . ?
C17 C13 C12 122.8(9) . . ?
C14 C13 Fe2 69.3(5) . . ?
C17 C13 Fe2 70.6(5) . . ?
C12 C13 Fe2 124.0(5) . . ?
C14N C13N N1 115.2(9) . . ?
C13 C14 C15 103.5(10) . . ?
C13 C14 Fe2 70.2(6) . . ?
C15 C14 Fe2 68.3(6) . . ?
C15N C14N C13N 111.8(9) . . ?
C16 C15 C14 111.0(10) . . ?
C16 C15 Fe2 72.3(7) . . ?
C14 C15 Fe2 68.0(5) . . ?
C14N C15N C16N 112.6(9) . . ?
C15 C16 C17 107.9(11) . . ?
C15 C16 Fe2 69.1(7) . . ?
C17 C16 Fe2 70.0(6) . . ?
C16 C17 C13 108.1(11) . . ?
C16 C17 Fe2 69.9(6) . . ?
C13 C17 Fe2 68.0(5) . . ?
C18N C17N N2 116.2(11) . . ?
C22 C18 C19 107.4(8) . . ?
C22 C18 Fe2 68.7(5) . . ?
C19 C18 Fe2 70.3(5) . . ?
C17N C18N C19N 110.9(11) . . ?
C18 C19 C20 109.1(9) . . ?
C18 C19 Fe2 70.1(5) . . ?
C20 C19 Fe2 69.5(5) . . ?
C20N C19N C18N 113.7(13) . . ?
C21 C20 C19 106.6(8) . . ?
C21 C20 Fe2 68.5(5) . . ?
C19 C20 Fe2 69.9(5) . . ?
C20 C21 C22 107.8(9) . . ?
C20 C21 Fe2 70.9(5) . . ?
C22 C21 Fe2 69.7(5) . . ?
N2 C21N C22N 115.8(11) . . ?
C18 C22 C21 109.1(9) . . ?
C18 C22 Fe2 71.2(5) . . ?
C21 C22 Fe2 69.5(5) . . ?
C23N C22N C21N 113.5(15) . . ?
O6 C23 O7 120.1(7) . . ?
O6 C23 C24 122.5(8) . . ?
O7 C23 C24 117.4(7) . . ?
O6 C23 Tb3 62.5(4) . . ?
O7 C23 Tb3 58.0(4) . . ?
C24 C23 Tb3 171.2(5) . . ?
C22N C23N C24N 111(2) . . ?
C28 C24 C25 108.3(8) . . ?
C28 C24 C23 125.2(8) . . ?
C25 C24 C23 126.3(8) . . ?
C28 C24 Fe3 70.6(5) . . ?
C25 C24 Fe3 69.5(5) . . ?
C23 C24 Fe3 122.6(5) . . ?
C26 C25 C24 107.6(9) . . ?
C26 C25 Fe3 71.3(6) . . ?
C24 C25 Fe3 69.1(5) . . ?
C25 C26 C27 109.2(9) . . ?
C25 C26 Fe3 68.7(5) . . ?
C27 C26 Fe3 69.8(6) . . ?
C26 C27 C28 107.5(9) . . ?
C26 C27 Fe3 70.1(6) . . ?
C28 C27 Fe3 69.1(5) . . ?
C24 C28 C27 107.3(9) . . ?
C24 C28 Fe3 68.8(5) . . ?
C27 C28 Fe3 69.8(5) . . ?
C33 C29 C30 108.6(9) . . ?
C33 C29 Fe3 69.4(5) . . ?
C30 C29 Fe3 69.6(5) . . ?
C30N C29N N2 118.2(12) . . ?
C31 C30 C29 107.3(11) . . ?
C31 C30 Fe3 69.8(6) . . ?
C29 C30 Fe3 69.2(5) . . ?
C29N C30N C31N 105.5(15) . . ?
C32 C31 C30 108.2(10) . . ?
C32 C31 Fe3 69.7(6) . . ?
C30 C31 Fe3 69.6(6) . . ?
C30N C31N C32N 100(2) . . ?
C31 C32 C33 108.8(10) . . ?
C31 C32 Fe3 69.8(6) . . ?
C33 C32 Fe3 69.0(6) . . ?
C29 C33 C32 107.0(11) . . ?
C29 C33 Fe3 69.8(6) . . ?
C32 C33 Fe3 69.9(6) . . ?
N2 C33N C34N 113.7(12) . . ?
O9 C34 O8 120.1(6) . . ?
O9 C34 C35 119.8(6) . . ?
O8 C34 C35 120.1(7) . . ?
O9 C34 Tb2 56.7(4) . . ?
O8 C34 Tb2 63.4(4) . . ?
C35 C34 Tb2 175.8(6) . . ?
C33N C34N C35N 114.7(15) . . ?
C36 C35 C39 108.6(7) . . ?
C36 C35 C34 127.3(7) . . ?
C39 C35 C34 124.0(7) . . ?
C36 C35 Fe4 70.6(5) . . ?
C39 C35 Fe4 70.2(5) . . ?
C34 C35 Fe4 121.1(5) . . ?
C36N C35N C34N 119(2) . . ?
C35 C36 C37 108.1(7) . . ?
C35 C36 Fe4 68.5(5) . . ?
C37 C36 Fe4 70.7(5) . . ?
C36 C37 C38 107.9(8) . . ?
C36 C37 Fe4 68.7(5) . . ?
C38 C37 Fe4 70.1(5) . . ?
N3 C37N C38N 116.7(9) . . ?
C37 C38 C39 108.6(7) . . ?
C37 C38 Fe4 69.7(5) . . ?
C39 C38 Fe4 68.5(5) . . ?
C37N C38N C39N 112.0(9) . . ?
C38 C39 C35 106.8(8) . . ?
C38 C39 Fe4 70.8(5) . . ?
C35 C39 Fe4 68.2(5) . . ?
C40N C39N C38N 113.2(9) . . ?
C41 C40 C44 107.2(9) . . ?
C41 C40 Fe4 69.5(6) . . ?
C44 C40 Fe4 69.5(6) . . ?
C42 C41 C40 108.8(9) . . ?
C42 C41 Fe4 70.5(6) . . ?
C40 C41 Fe4 69.6(6) . . ?
C42N C41N N3 116.0(10) . . ?
C41 C42 C43 107.4(10) . . ?
C41 C42 Fe4 69.4(6) . . ?
C43 C42 Fe4 69.5(6) . . ?
C43N C42N C41N 114.5(11) . . ?
C44 C43 C42 109.6(9) . . ?
C44 C43 Fe4 69.8(6) . . ?
C42 C43 Fe4 70.2(6) . . ?
C44N C43N C42N 115.6(12) . . ?
C43 C44 C40 107.0(10) . . ?
C43 C44 Fe4 69.9(6) . . ?
C40 C44 Fe4 69.3(6) . . ?
O10 C45 O11 124.6(7) . . ?
O10 C45 C46 117.9(7) . . ?
O11 C45 C46 117.4(7) . . ?
C46N C45N N3 117.5(10) . . ?
C47 C46 C50 109.6(8) . . ?
C47 C46 C45 125.8(8) . . ?
C50 C46 C45 124.3(8) . . ?
C47 C46 Fe5 70.2(5) . . ?
C50 C46 Fe5 70.4(5) . . ?
C45 C46 Fe5 120.5(6) . . ?
C45N C46N C47N 112.7(12) . . ?
C46 C47 C48 107.5(8) . . ?
C46 C47 Fe5 68.7(5) . . ?
C48 C47 Fe5 70.4(5) . . ?
C46N C47N C48N 114.1(13) . . ?
C49 C48 C47 107.2(9) . . ?
C49 C48 Fe5 69.4(6) . . ?
C47 C48 Fe5 68.8(5) . . ?
C48 C49 C50 110.1(9) . . ?
C48 C49 Fe5 70.2(6) . . ?
C50 C49 Fe5 69.6(6) . . ?
N3 C49N C50N 114.7(12) . . ?
C49 C50 C46 105.6(8) . . ?
C49 C50 Fe5 69.8(6) . . ?
C46 C50 Fe5 68.3(5) . . ?
C51N C50N C49N 113.6(16) . . ?
C55 C51 C52 107.8(9) . . ?
C55 C51 Fe5 69.7(6) . . ?
C52 C51 Fe5 69.8(6) . . ?
C50N C51N C52N 113.3(18) . . ?
C51 C52 C53 108.3(9) . . ?
C51 C52 Fe5 69.5(6) . . ?
C53 C52 Fe5 68.9(6) . . ?
C52 C53 C54 107.8(8) . . ?
C52 C53 Fe5 70.2(5) . . ?
C54 C53 Fe5 70.2(5) . . ?
C54N C53N N4 116.6(7) . . ?
C53 C54 C55 107.7(9) . . ?
C53 C54 Fe5 68.9(5) . . ?
C55 C54 Fe5 69.4(6) . . ?
C53N C54N C55N 110.5(8) . . ?
C51 C55 C54 108.5(9) . . ?
C51 C55 Fe5 69.8(6) . . ?
C54 C55 Fe5 69.9(6) . . ?
C56N C55N C54N 113.0(9) . . ?
O12 C56 O13 125.8(7) . . ?
O12 C56 C57 117.7(7) . . ?
O13 C56 C57 116.5(7) . . ?
C61 C57 C58 108.0(6) . . ?
C61 C57 C56 126.7(7) . . ?
C58 C57 C56 125.1(7) . . ?
C61 C57 Fe6 70.4(4) . . ?
C58 C57 Fe6 68.7(4) . . ?
C56 C57 Fe6 122.0(5) . . ?
C58N C57N N4 117.8(8) . . ?
C59 C58 C57 107.4(7) . . ?
C59 C58 Fe6 70.6(4) . . ?
C57 C58 Fe6 69.7(4) . . ?
C59N C58N C57N 110.4(10) . . ?
C58 C59 C60 108.3(7) . . ?
C58 C59 Fe6 68.2(4) . . ?
C60 C59 Fe6 69.5(4) . . ?
C60N C59N C58N 114.3(12) . . ?
C61 C60 C59 107.9(7) . . ?
C61 C60 Fe6 70.0(4) . . ?
C59 C60 Fe6 69.6(4) . . ?
C60 C61 C57 108.4(7) . . ?
C60 C61 Fe6 69.6(4) . . ?
C57 C61 Fe6 68.6(4) . . ?
N4 C61N C62N 116.4(8) . . ?
C63 C62 C66 108.5(7) . . ?
C63 C62 Fe6 70.0(5) . . ?
C66 C62 Fe6 69.7(4) . . ?
C63N C62N C61N 111.2(8) . . ?
C62 C63 C64 107.9(7) . . ?
C62 C63 Fe6 69.7(5) . . ?
C64 C63 Fe6 69.7(5) . . ?
C64N C63N C62N 113.4(8) . . ?
C65 C64 C63 108.1(7) . . ?
C65 C64 Fe6 69.1(4) . . ?
C63 C64 Fe6 69.4(5) . . ?
C64 C65 C66 108.1(7) . . ?
C64 C65 Fe6 70.4(4) . . ?
C66 C65 Fe6 69.9(4) . . ?
C66N C65N N4 116.0(8) . . ?
C62 C66 C65 107.3(7) . . ?
C62 C66 Fe6 69.4(4) . . ?
C65 C66 Fe6 69.0(4) . . ?
C67N C66N C65N 110.9(10) . . ?
O14 C67 O15 118.7(7) . . ?
O14 C67 C68 120.9(7) . . ?
O15 C67 C68 120.4(7) . . ?
O14 C67 Tb3 57.3(4) . . ?
O15 C67 Tb3 61.4(4) . . ?
C68 C67 Tb3 178.0(6) . . ?
C68N C67N C66N 114.7(12) . . ?
C72 C68 C69 108.7(7) . . ?
C72 C68 C67 126.1(7) . . ?
C69 C68 C67 124.9(7) . . ?
C72 C68 Fe7 70.0(4) . . ?
C69 C68 Fe7 69.8(5) . . ?
C67 C68 Fe7 121.0(6) . . ?
C70 C69 C68 106.8(8) . . ?
C70 C69 Fe7 70.1(5) . . ?
C68 C69 Fe7 68.7(5) . . ?
C69 C70 C71 108.7(7) . . ?
C69 C70 Fe7 69.3(5) . . ?
C71 C70 Fe7 69.5(5) . . ?
C72 C71 C70 108.2(7) . . ?
C72 C71 Fe7 69.5(5) . . ?
C70 C71 Fe7 69.5(5) . . ?
C71 C72 C68 107.6(7) . . ?
C71 C72 Fe7 70.1(5) . . ?
C68 C72 Fe7 68.8(4) . . ?
C74 C73 C77 109.1(10) . . ?
C74 C73 Fe7 69.7(7) . . ?
C77 C73 Fe7 70.6(6) . . ?
C73 C74 C75 107.8(11) . . ?
C73 C74 Fe7 71.0(7) . . ?
C75 C74 Fe7 69.5(6) . . ?
C76 C75 C74 107.3(10) . . ?
C76 C75 Fe7 70.3(6) . . ?
C74 C75 Fe7 69.5(6) . . ?
C77 C76 C75 107.4(10) . . ?
C77 C76 Fe7 70.6(6) . . ?
C75 C76 Fe7 69.3(6) . . ?
C73 C77 C76 108.4(11) . . ?
C73 C77 Fe7 69.9(7) . . ?
C76 C77 Fe7 69.6(6) . . ?
O17 C78 O16 120.4(7) . . ?
O17 C78 C79 118.7(7) . . ?
O16 C78 C79 120.8(8) . . ?
O17 C78 Tb1 55.2(4) . . ?
O16 C78 Tb1 66.0(4) . . ?
C79 C78 Tb1 168.0(6) . . ?
C80 C79 C83 108.1(8) . . ?
C80 C79 C78 127.6(8) . . ?
C83 C79 C78 123.9(9) . . ?
C80 C79 Fe8 72.1(6) . . ?
C83 C79 Fe8 69.1(6) . . ?
C78 C79 Fe8 119.3(6) . . ?
C79 C80 C81 107.1(9) . . ?
C79 C80 Fe8 67.9(5) . . ?
C81 C80 Fe8 68.5(6) . . ?
C82 C81 C80 109.3(10) . . ?
C82 C81 Fe8 68.5(7) . . ?
C80 C81 Fe8 71.4(6) . . ?
C81 C82 C83 108.6(9) . . ?
C81 C82 Fe8 71.3(7) . . ?
C83 C82 Fe8 70.3(6) . . ?
C82 C83 C79 106.8(9) . . ?
C82 C83 Fe8 68.9(7) . . ?
C79 C83 Fe8 69.1(6) . . ?
C88 C84 C85 108.1(12) . . ?
C88 C84 Fe8 69.0(7) . . ?
C85 C84 Fe8 70.7(8) . . ?
C84 C85 C86 107.6(14) . . ?
C84 C85 Fe8 69.8(8) . . ?
C86 C85 Fe8 68.7(8) . . ?
C87 C86 C85 108.2(12) . . ?
C87 C86 Fe8 69.9(7) . . ?
C85 C86 Fe8 71.0(8) . . ?
C86 C87 C88 106.8(12) . . ?
C86 C87 Fe8 69.8(7) . . ?
C88 C87 Fe8 69.3(7) . . ?
C84 C88 C87 109.3(12) . . ?
C84 C88 Fe8 71.4(7) . . ?
C87 C88 Fe8 70.2(7) . . ?
O18 C89 O19 124.2(7) . . ?
O18 C89 C90 119.7(7) . . ?
O19 C89 C90 116.1(7) . . ?
C91 C90 C94 107.8(7) . . ?
C91 C90 C89 125.1(7) . . ?
C94 C90 C89 127.0(7) . . ?
C91 C90 Fe9 68.8(5) . . ?
C94 C90 Fe9 70.4(5) . . ?
C89 C90 Fe9 123.3(6) . . ?
C92 C91 C90 108.1(7) . . ?
C92 C91 Fe9 70.7(5) . . ?
C90 C91 Fe9 70.0(4) . . ?
C91 C92 C93 108.2(7) . . ?
C91 C92 Fe9 68.6(5) . . ?
C93 C92 Fe9 70.3(5) . . ?
C92 C93 C94 108.6(7) . . ?
C92 C93 Fe9 69.2(5) . . ?
C94 C93 Fe9 69.8(5) . . ?
C93 C94 C90 107.3(7) . . ?
C93 C94 Fe9 69.9(5) . . ?
C90 C94 Fe9 68.6(5) . . ?
C96 C95 C99 109.6(9) . . ?
C96 C95 Fe9 70.2(6) . . ?
C99 C95 Fe9 69.5(5) . . ?
C95 C96 C97 107.1(10) . . ?
C95 C96 Fe9 70.2(6) . . ?
C97 C96 Fe9 69.0(6) . . ?
C96 C97 C98 109.6(9) . . ?
C96 C97 Fe9 70.5(6) . . ?
C98 C97 Fe9 70.4(5) . . ?
C99 C98 C97 105.1(9) . . ?
C99 C98 Fe9 69.0(5) . . ?
C97 C98 Fe9 68.3(5) . . ?
C95 C99 C98 108.5(8) . . ?
C95 C99 Fe9 70.1(5) . . ?
C98 C99 Fe9 70.2(5) . . ?
O103 C101 O102 121.2(7) . . ?
O103 C101 C102 120.0(7) . . ?
O102 C101 C102 118.7(7) . . ?
O103 C101 Tb11 61.0(4) . . ?
O102 C101 Tb11 60.6(4) . . ?
C102 C101 Tb11 173.1(5) . . ?
C106 C102 C103 108.4(7) . . ?
C106 C102 C101 125.1(8) . . ?
C103 C102 C101 126.4(8) . . ?
C106 C102 Fe10 71.1(5) . . ?
C103 C102 Fe10 69.7(5) . . ?
C101 C102 Fe10 121.9(5) . . ?
C104 C103 C102 107.1(9) . . ?
C104 C103 Fe10 70.3(5) . . ?
C102 C103 Fe10 69.0(5) . . ?
C103 C104 C105 108.7(8) . . ?
C103 C104 Fe10 68.8(5) . . ?
C105 C104 Fe10 70.2(5) . . ?
C106 C105 C104 107.7(8) . . ?
C106 C105 Fe10 69.7(5) . . ?
C104 C105 Fe10 69.3(5) . . ?
C105 C106 C102 108.0(9) . . ?
C105 C106 Fe10 69.9(5) . . ?
C102 C106 Fe10 68.0(5) . . ?
C108 C107 C111 107.0(9) . . ?
C108 C107 Fe10 69.2(5) . . ?
C111 C107 Fe10 69.6(5) . . ?
C109 C108 C107 107.5(11) . . ?
C109 C108 Fe10 69.3(6) . . ?
C107 C108 Fe10 70.3(5) . . ?
C110 C109 C108 109.7(10) . . ?
C110 C109 Fe10 70.5(6) . . ?
C108 C109 Fe10 70.2(6) . . ?
C109 C110 C111 107.3(10) . . ?
C109 C110 Fe10 69.4(6) . . ?
C111 C110 Fe10 70.3(6) . . ?
C110 C111 C107 108.5(10) . . ?
C110 C111 Fe10 69.5(6) . . ?
C107 C111 Fe10 69.6(5) . . ?
O105 C112 O104 121.0(6) . . ?
O105 C112 C113 119.2(7) . . ?
O104 C112 C113 119.8(7) . . ?
O105 C112 Tb13 61.5(4) . . ?
O104 C112 Tb13 60.4(4) . . ?
C113 C112 Tb13 171.7(5) . . ?
C114 C113 C117 108.2(8) . . ?
C114 C113 C112 126.9(8) . . ?
C117 C113 C112 124.8(8) . . ?
C114 C113 Fe11 68.6(5) . . ?
C117 C113 Fe11 70.2(5) . . ?
C112 C113 Fe11 123.5(5) . . ?
C113 C114 C115 105.8(10) . . ?
C113 C114 Fe11 70.7(5) . . ?
C115 C114 Fe11 69.4(6) . . ?
C116 C115 C114 110.6(10) . . ?
C116 C115 Fe11 72.4(6) . . ?
C114 C115 Fe11 69.0(5) . . ?
C115 C116 C117 107.7(10) . . ?
C115 C116 Fe11 68.6(6) . . ?
C117 C116 Fe11 69.6(5) . . ?
C116 C117 C113 107.7(10) . . ?
C116 C117 Fe11 70.2(6) . . ?
C113 C117 Fe11 68.9(5) . . ?
C119 C118 C122 107.4(8) . . ?
C119 C118 Fe11 69.9(5) . . ?
C122 C118 Fe11 69.3(5) . . ?
C118 C119 C120 108.7(8) . . ?
C118 C119 Fe11 69.9(5) . . ?
C120 C119 Fe11 69.9(5) . . ?
C121 C120 C119 108.2(8) . . ?
C121 C120 Fe11 69.5(5) . . ?
C119 C120 Fe11 69.6(5) . . ?
C120 C121 C122 107.5(8) . . ?
C120 C121 Fe11 70.4(5) . . ?
C122 C121 Fe11 69.3(5) . . ?
C118 C122 C121 108.3(8) . . ?
C118 C122 Fe11 70.2(5) . . ?
C121 C122 Fe11 69.5(5) . . ?
O107 C123 O106 120.5(7) . . ?
O107 C123 C124 121.6(8) . . ?
O106 C123 C124 117.9(8) . . ?
O107 C123 Tb12 61.3(4) . . ?
O106 C123 Tb12 59.5(4) . . ?
C124 C123 Tb12 172.5(6) . . ?
C128 C124 C125 110.3(9) . . ?
C128 C124 C123 125.2(10) . . ?
C125 C124 C123 124.3(9) . . ?
C128 C124 Fe12 73.4(6) . . ?
C125 C124 Fe12 69.6(6) . . ?
C123 C124 Fe12 120.4(6) . . ?
C128 C124 Fe2' 70.1(6) . . ?
C125 C124 Fe2' 74.6(6) . . ?
C123 C124 Fe2' 125.4(7) . . ?
C126 C125 C124 107.9(11) . . ?
C126 C125 Fe12 72.8(7) . . ?
C124 C125 Fe12 68.3(6) . . ?
C126 C125 Fe2' 73.3(8) . . ?
C124 C125 Fe2' 65.4(6) . . ?
C127 C126 C125 106.0(11) . . ?
C127 C126 Fe12 69.6(7) . . ?
C125 C126 Fe12 67.0(6) . . ?
C127 C126 Fe2' 66.9(8) . . ?
C125 C126 Fe2' 69.2(7) . . ?
C126 C127 C128 112.1(10) . . ?
C126 C127 Fe12 71.1(7) . . ?
C128 C127 Fe12 70.1(6) . . ?
C126 C127 Fe2' 75.4(8) . . ?
C128 C127 Fe2' 67.3(7) . . ?
C124 C128 C127 103.7(11) . . ?
C124 C128 Fe2' 69.8(7) . . ?
C127 C128 Fe2' 72.0(7) . . ?
C124 C128 Fe12 66.6(6) . . ?
C127 C128 Fe12 69.1(7) . . ?
C133 C129 C130 108.0 . . ?
C133 C129 Fe12 70.6(4) . . ?
C130 C129 Fe12 69.4(4) . . ?
C131 C130 C129 108.0 . . ?
C131 C130 Fe12 70.2(4) . . ?
C129 C130 Fe12 70.2(4) . . ?
C130 C131 C132 108.0 . . ?
C130 C131 Fe12 69.4(4) . . ?
C132 C131 Fe12 70.6(4) . . ?
C133 C132 C131 108.0 . . ?
C133 C132 Fe12 70.0(4) . . ?
C131 C132 Fe12 69.3(4) . . ?
C129 C133 C132 108.0 . . ?
C129 C133 Fe12 69.3(4) . . ?
C132 C133 Fe12 70.1(4) . . ?
C124 Fe12 C125 42.2(4) . . ?
C124 Fe12 C130 122.2(4) . . ?
C125 Fe12 C130 107.8(4) . . ?
C124 Fe12 C131 159.7(4) . . ?
C125 Fe12 C131 123.9(5) . . ?
C130 Fe12 C131 40.4(2) . . ?
C124 Fe12 C129 105.6(4) . . ?
C125 Fe12 C129 122.5(4) . . ?
C130 Fe12 C129 40.42(18) . . ?
C131 Fe12 C129 67.8(2) . . ?
C124 Fe12 C132 157.0(5) . . ?
C125 Fe12 C132 160.1(4) . . ?
C130 Fe12 C132 67.6(2) . . ?
C131 Fe12 C132 40.12(19) . . ?
C129 Fe12 C132 67.4(2) . . ?
C124 Fe12 C133 120.7(4) . . ?
C125 Fe12 C133 158.2(4) . . ?
C130 Fe12 C133 67.6(2) . . ?
C131 Fe12 C133 67.4(2) . . ?
C129 Fe12 C133 40.14(18) . . ?
C132 Fe12 C133 39.96(18) . . ?
C124 Fe12 C127 66.7(4) . . ?
C125 Fe12 C127 66.6(5) . . ?
C130 Fe12 C127 161.2(5) . . ?
C131 Fe12 C127 126.4(4) . . ?
C129 Fe12 C127 158.0(6) . . ?
C132 Fe12 C127 111.1(4) . . ?
C133 Fe12 C127 124.4(5) . . ?
C124 Fe12 C128 40.0(4) . . ?
C125 Fe12 C128 69.3(5) . . ?
C130 Fe12 C128 156.5(4) . . ?
C131 Fe12 C128 160.1(4) . . ?
C129 Fe12 C128 120.1(5) . . ?
C132 Fe12 C128 122.9(4) . . ?
C133 Fe12 C128 105.9(5) . . ?
C127 Fe12 C128 40.7(5) . . ?
C124 Fe12 C126 68.7(4) . . ?
C125 Fe12 C126 40.1(4) . . ?
C130 Fe12 C126 124.8(5) . . ?
C131 Fe12 C126 110.5(5) . . ?
C129 Fe12 C126 159.5(5) . . ?
C132 Fe12 C126 125.3(4) . . ?
C133 Fe12 C126 159.7(4) . . ?
C127 Fe12 C126 39.3(6) . . ?
C128 Fe12 C126 68.9(5) . . ?
C30' C29' C33' 108.0 . . ?
C30' C29' Fe2' 72.1(12) . . ?
C33' C29' Fe2' 68.6(11) . . ?
C29' C30' C31' 108.0 . . ?
C29' C30' Fe2' 70.2(12) . . ?
C31' C30' Fe2' 69.5(12) . . ?
C30' C31' C32' 108.0 . . ?
C30' C31' Fe2' 72.6(12) . . ?
C32' C31' Fe2' 68.7(11) . . ?
C33' C32' C31' 108.0 . . ?
C33' C32' Fe2' 70.8(13) . . ?
C31' C32' Fe2' 72.6(11) . . ?
C32' C33' C29' 108.0 . . ?
C32' C33' Fe2' 70.0(13) . . ?
C29' C33' Fe2' 73.0(12) . . ?
C128 Fe2' C124 40.0(4) . . ?
C128 Fe2' C32' 154.4(9) . . ?
C124 Fe2' C32' 161.9(11) . . ?
C128 Fe2' C127 40.7(5) . . ?
C124 Fe2' C127 65.2(4) . . ?
C32' Fe2' C127 119.4(8) . . ?
C128 Fe2' C33' 125.6(10) . . ?
C124 Fe2' C33' 157.4(11) . . ?
C32' Fe2' C33' 39.2(5) . . ?
C127 Fe2' C33' 117.0(8) . . ?
C128 Fe2' C31' 166.8(8) . . ?
C124 Fe2' C31' 127.2(8) . . ?
C32' Fe2' C31' 38.8(5) . . ?
C127 Fe2' C31' 146.3(10) . . ?
C33' Fe2' C31' 64.8(6) . . ?
C128 Fe2' C125 67.2(5) . . ?
C124 Fe2' C125 40.0(4) . . ?
C32' Fe2' C125 124.0(10) . . ?
C127 Fe2' C125 63.3(5) . . ?
C33' Fe2' C125 162.5(11) . . ?
C31' Fe2' C125 104.7(9) . . ?
C128 Fe2' C29' 118.0(9) . . ?
C124 Fe2' C29' 124.4(9) . . ?
C32' Fe2' C29' 64.7(6) . . ?
C127 Fe2' C29' 140.5(10) . . ?
C33' Fe2' C29' 38.5(5) . . ?
C31' Fe2' C29' 63.8(6) . . ?
C125 Fe2' C29' 151.4(9) . . ?
C128 Fe2' C30' 135.1(9) . . ?
C124 Fe2' C30' 112.1(7) . . ?
C32' Fe2' C30' 64.2(6) . . ?
C127 Fe2' C30' 175.8(10) . . ?
C33' Fe2' C30' 64.1(6) . . ?
C31' Fe2' C30' 37.9(5) . . ?
C125 Fe2' C30' 117.0(8) . . ?
C29' Fe2' C30' 37.8(5) . . ?
C128 Fe2' C126 67.1(6) . . ?
C124 Fe2' C126 65.4(4) . . ?
C32' Fe2' C126 106.7(9) . . ?
C127 Fe2' C126 37.6(5) . . ?
C33' Fe2' C126 131.5(9) . . ?
C31' Fe2' C126 113.3(10) . . ?
C125 Fe2' C126 37.5(4) . . ?
C29' Fe2' C126 169.9(9) . . ?
C30' Fe2' C126 145.1(10) . . ?
O109 C134 O108 124.3(7) . . ?
O109 C134 C135 119.8(7) . . ?
O108 C134 C135 116.0(7) . . ?
C136 C135 C139 108.2(7) . . ?
C136 C135 C134 126.4(7) . . ?
C139 C135 C134 125.2(7) . . ?
C136 C135 Fe13 69.7(4) . . ?
C139 C135 Fe13 69.2(4) . . ?
C134 C135 Fe13 122.5(5) . . ?
C135 C136 C137 108.2(8) . . ?
C135 C136 Fe13 69.4(4) . . ?
C137 C136 Fe13 69.7(5) . . ?
C136 C137 C138 107.6(8) . . ?
C136 C137 Fe13 69.5(5) . . ?
C138 C137 Fe13 69.9(5) . . ?
C139 C138 C137 108.6(7) . . ?
C139 C138 Fe13 68.9(5) . . ?
C137 C138 Fe13 69.3(5) . . ?
C138 C139 C135 107.4(8) . . ?
C138 C139 Fe13 70.3(5) . . ?
C135 C139 Fe13 69.5(4) . . ?
C144 C140 C141 107.6(8) . . ?
C144 C140 Fe13 69.5(5) . . ?
C141 C140 Fe13 69.4(5) . . ?
C142 C141 C140 108.5(8) . . ?
C142 C141 Fe13 69.8(5) . . ?
C140 C141 Fe13 69.8(5) . . ?
C141 C142 C143 107.5(7) . . ?
C141 C142 Fe13 69.5(4) . . ?
C143 C142 Fe13 69.6(5) . . ?
C144 C143 C142 108.1(8) . . ?
C144 C143 Fe13 69.6(5) . . ?
C142 C143 Fe13 69.5(5) . . ?
C140 C144 C143 108.3(8) . . ?
C140 C144 Fe13 69.7(5) . . ?
C143 C144 Fe13 69.7(5) . . ?
O111 C145 O110 125.0(7) . . ?
O111 C145 C146 118.1(7) . . ?
O110 C145 C146 116.9(7) . . ?
C150 C146 C147 107.9(7) . . ?
C150 C146 C145 125.5(8) . . ?
C147 C146 C145 126.3(8) . . ?
C150 C146 Fe14 70.3(5) . . ?
C147 C146 Fe14 69.6(4) . . ?
C145 C146 Fe14 120.9(5) . . ?
C148 C147 C146 107.2(8) . . ?
C148 C147 Fe14 70.1(5) . . ?
C146 C147 Fe14 69.1(5) . . ?
C149 C148 C147 109.2(8) . . ?
C149 C148 Fe14 70.4(6) . . ?
C147 C148 Fe14 69.2(5) . . ?
C148 C149 C150 108.4(8) . . ?
C148 C149 Fe14 69.9(6) . . ?
C150 C149 Fe14 69.5(5) . . ?
C146 C150 C149 107.2(8) . . ?
C146 C150 Fe14 68.7(5) . . ?
C149 C150 Fe14 69.7(5) . . ?
C152 C151 C155 106.5(9) . . ?
C152 C151 Fe14 69.1(5) . . ?
C155 C151 Fe14 69.4(6) . . ?
C151 C152 C153 109.9(9) . . ?
C151 C152 Fe14 70.4(6) . . ?
C153 C152 Fe14 70.2(5) . . ?
C154 C153 C152 106.6(8) . . ?
C154 C153 Fe14 69.6(5) . . ?
C152 C153 Fe14 69.3(5) . . ?
C153 C154 C155 108.7(9) . . ?
C153 C154 Fe14 69.9(5) . . ?
C155 C154 Fe14 69.8(5) . . ?
C154 C155 C151 108.3(9) . . ?
C154 C155 Fe14 69.7(5) . . ?
C151 C155 Fe14 70.1(5) . . ?
O112 C156 O113 120.8(6) . . ?
O112 C156 C157 119.8(6) . . ?
O113 C156 C157 119.4(7) . . ?
O112 C156 Tb13 56.8(3) . . ?
O113 C156 Tb13 63.9(4) . . ?
C157 C156 Tb13 176.4(5) . . ?
C158 C157 C161 108.5(6) . . ?
C158 C157 C156 128.1(7) . . ?
C161 C157 C156 123.2(7) . . ?
C158 C157 Fe15 70.6(4) . . ?
C161 C157 Fe15 69.7(4) . . ?
C156 C157 Fe15 121.5(5) . . ?
C159 C158 C157 108.4(7) . . ?
C159 C158 Fe15 70.3(5) . . ?
C157 C158 Fe15 68.8(4) . . ?
C158 C159 C160 108.6(7) . . ?
C158 C159 Fe15 69.8(5) . . ?
C160 C159 Fe15 70.6(5) . . ?
C159 C160 C161 108.2(7) . . ?
C159 C160 Fe15 69.2(5) . . ?
C161 C160 Fe15 68.3(5) . . ?
C160 C161 C157 106.2(7) . . ?
C160 C161 Fe15 70.8(5) . . ?
C157 C161 Fe15 68.7(4) . . ?
C166 C162 C163 107.4(8) . . ?
C166 C162 Fe15 69.6(5) . . ?
C163 C162 Fe15 69.5(5) . . ?
C162 C163 C164 107.4(9) . . ?
C162 C163 Fe15 69.6(5) . . ?
C164 C163 Fe15 69.6(5) . . ?
C165 C164 C163 108.7(8) . . ?
C165 C164 Fe15 69.7(5) . . ?
C163 C164 Fe15 69.5(5) . . ?
C164 C165 C166 108.2(9) . . ?
C164 C165 Fe15 70.3(5) . . ?
C166 C165 Fe15 69.9(5) . . ?
C162 C166 C165 108.3(8) . . ?
C162 C166 Fe15 69.8(5) . . ?
C165 C166 Fe15 69.4(5) . . ?
O115 C167 O114 125.3(6) . . ?
O115 C167 C168 117.9(6) . . ?
O114 C167 C168 116.8(7) . . ?
C169 C168 C172 107.9(6) . . ?
C169 C168 C167 125.7(7) . . ?
C172 C168 C167 126.3(7) . . ?
C169 C168 Fe16 68.9(4) . . ?
C172 C168 Fe16 70.2(4) . . ?
C167 C168 Fe16 123.1(5) . . ?
C170 C169 C168 108.4(7) . . ?
C170 C169 Fe16 70.4(5) . . ?
C168 C169 Fe16 69.9(4) . . ?
C169 C170 C171 108.0(7) . . ?
C169 C170 Fe16 69.1(5) . . ?
C171 C170 Fe16 70.1(5) . . ?
C170 C171 C172 109.1(7) . . ?
C170 C171 Fe16 69.2(5) . . ?
C172 C171 Fe16 70.0(4) . . ?
C171 C172 C168 106.6(7) . . ?
C171 C172 Fe16 69.5(4) . . ?
C168 C172 Fe16 68.5(4) . . ?
C177 C173 C174 106.7(8) . . ?
C177 C173 Fe16 69.7(5) . . ?
C174 C173 Fe16 68.5(5) . . ?
C175 C174 C173 108.3(8) . . ?
C175 C174 Fe16 70.6(5) . . ?
C173 C174 Fe16 69.8(5) . . ?
C176 C175 C174 107.7(9) . . ?
C176 C175 Fe16 69.6(5) . . ?
C174 C175 Fe16 68.6(5) . . ?
C175 C176 C177 108.7(8) . . ?
C175 C176 Fe16 70.0(5) . . ?
C177 C176 Fe16 69.7(5) . . ?
C173 C177 C176 108.5(8) . . ?
C173 C177 Fe16 69.5(5) . . ?
C176 C177 Fe16 69.7(5) . . ?
O116 C178 O117 120.3(7) . . ?
O116 C178 C179 119.1(7) . . ?
O117 C178 C179 120.6(7) . . ?
O116 C178 Tb12 56.4(4) . . ?
O117 C178 Tb12 64.4(4) . . ?
C179 C178 Tb12 171.4(5) . . ?
C183 C179 C180 107.9(8) . . ?
C183 C179 C178 127.8(8) . . ?
C180 C179 C178 124.1(8) . . ?
C183 C179 Fe17 70.3(5) . . ?
C180 C179 Fe17 69.9(5) . . ?
C178 C179 Fe17 121.0(5) . . ?
C181 C180 C179 107.2(9) . . ?
C181 C180 Fe17 69.7(6) . . ?
C179 C180 Fe17 68.6(5) . . ?
C180 C181 C182 108.4(9) . . ?
C180 C181 Fe17 69.7(6) . . ?
C182 C181 Fe17 70.1(6) . . ?
C183 C182 C181 108.7(10) . . ?
C183 C182 Fe17 69.7(6) . . ?
C181 C182 Fe17 69.3(6) . . ?
C182 C183 C179 107.8(9) . . ?
C182 C183 Fe17 70.1(6) . . ?
C179 C183 Fe17 68.5(5) . . ?
C188 C184 C185 109.8(11) . . ?
C188 C184 Fe17 69.7(7) . . ?
C185 C184 Fe17 70.4(6) . . ?
C184 C185 C186 105.2(12) . . ?
C184 C185 Fe17 69.0(7) . . ?
C186 C185 Fe17 69.1(7) . . ?
C187 C186 C185 109.5(12) . . ?
C187 C186 Fe17 69.8(7) . . ?
C185 C186 Fe17 70.2(7) . . ?
C186 C187 C188 108.2(13) . . ?
C186 C187 Fe17 70.6(8) . . ?
C188 C187 Fe17 69.5(7) . . ?
C184 C188 C187 107.2(12) . . ?
C184 C188 Fe17 70.3(6) . . ?
C187 C188 Fe17 69.6(7) . . ?
O119 C189 O118 119.4(6) . . ?
O119 C189 C190 121.3(7) . . ?
O118 C189 C190 119.3(6) . . ?
O119 C189 Tb11 57.4(4) . . ?
O118 C189 Tb11 62.0(3) . . ?
C190 C189 Tb11 178.5(5) . . ?
C191 C190 C189 127.1(7) . . ?
C191 C190 C194 107.7(7) . . ?
C189 C190 C194 124.9(7) . . ?
C191 C190 Fe18 69.8(5) . . ?
C189 C190 Fe18 121.5(6) . . ?
C194 C190 Fe18 69.0(4) . . ?
C190 C191 C192 107.1(7) . . ?
C190 C191 Fe18 69.3(5) . . ?
C192 C191 Fe18 68.9(5) . . ?
C193 C192 C191 108.2(8) . . ?
C193 C192 Fe18 70.2(5) . . ?
C191 C192 Fe18 69.9(5) . . ?
C194 C193 C192 109.6(7) . . ?
C194 C193 Fe18 69.6(5) . . ?
C192 C193 Fe18 69.5(6) . . ?
C193 C194 C190 107.4(7) . . ?
C193 C194 Fe18 70.2(5) . . ?
C190 C194 Fe18 69.4(5) . . ?
C196 C195 C199 108.7(9) . . ?
C196 C195 Fe18 70.9(6) . . ?
C199 C195 Fe18 69.4(6) . . ?
C195 C196 C197 108.0(10) . . ?
C195 C196 Fe18 70.5(6) . . ?
C197 C196 Fe18 68.9(6) . . ?
C198 C197 C196 106.8(9) . . ?
C198 C197 Fe18 69.5(6) . . ?
C196 C197 Fe18 70.0(6) . . ?
C197 C198 C199 109.5(10) . . ?
C197 C198 Fe18 71.1(6) . . ?
C199 C198 Fe18 70.7(6) . . ?
C198 C199 C195 107.0(10) . . ?
C198 C199 Fe18 69.1(6) . . ?
C195 C199 Fe18 70.2(6) . . ?
O1E C654 C653 107.6(18) . . ?
O1E C656 C657 111(2) . . ?
C5N N1 C13N 112.1(8) . . ?
C5N N1 C9N 108.1(8) . . ?
C13N N1 C9N 110.2(8) . . ?
C5N N1 C1N 111.0(9) . . ?
C13N N1 C1N 108.4(8) . . ?
C9N N1 C1N 106.9(7) . . ?
C21N N2 C29N 112.0(11) . . ?
C21N N2 C33N 105.3(10) . . ?
C29N N2 C33N 109.7(11) . . ?
C21N N2 C17N 111.0(11) . . ?
C29N N2 C17N 107.3(9) . . ?
C33N N2 C17N 111.5(10) . . ?
C49N N3 C37N 108.4(9) . . ?
C49N N3 C41N 112.3(10) . . ?
C37N N3 C41N 108.8(8) . . ?
C49N N3 C45N 108.4(10) . . ?
C37N N3 C45N 110.3(10) . . ?
C41N N3 C45N 108.8(9) . . ?
C61N N4 C53N 109.7(7) . . ?
C61N N4 C65N 112.3(7) . . ?
C53N N4 C65N 107.5(6) . . ?
C61N N4 C57N 109.6(7) . . ?
C53N N4 C57N 109.7(7) . . ?
C65N N4 C57N 107.9(7) . . ?
Tb1 O1 Tb3 109.01(19) . . ?
Tb1 O1 Tb2 108.30(18) . . ?
Tb3 O1 Tb2 108.3(2) . . ?
C654 O1E C656 109.1(16) . . ?
C1T O1T C4T 106.1(13) . . ?
O1PL C1PL C2PL 111(3) . . ?
O1PL C3PL C4PL 108(3) . . ?
C3PL O1PL C1PL 119(3) . . ?
C2P' C1P' O1P' 117(3) . . ?
O1P' C3P' C4P' 110(3) . . ?
C1P' O1P' C3P' 114(2) . . ?
C1 O2 Tb1 91.3(5) . . ?
C8T O2T C5T 104.0(15) . . ?
C1 O3 Tb1 91.3(5) . . ?
C12 O4 Tb2 91.9(4) . . ?
C12 O5 Tb2 91.0(4) . . ?
C23 O6 Tb3 90.4(5) . . ?
C23 O7 Tb3 94.3(5) . . ?
C34 O8 Tb1 164.0(5) . . ?
C34 O8 Tb2 90.1(4) . . ?
Tb1 O8 Tb2 104.39(18) . . ?
C34 O9 Tb2 97.3(4) . . ?
C45 O10 Tb1 131.9(5) . . ?
C45 O11 Tb2 138.5(5) . . ?
C56 O12 Tb2 127.6(5) . . ?
C56 O13 Tb3 139.7(5) . . ?
C67 O14 Tb3 96.7(5) . . ?
C67 O15 Tb2 157.3(5) . . ?
C67 O15 Tb3 92.0(4) . . ?
Tb2 O15 Tb3 105.58(19) . . ?
C78 O16 Tb3 163.6(5) . . ?
C78 O16 Tb1 87.6(5) . . ?
Tb3 O16 Tb1 101.68(19) . . ?
C78 O17 Tb1 98.7(4) . . ?
C89 O18 Tb3 126.3(5) . . ?
C89 O19 Tb1 142.5(5) . . ?
Tb13 O100 Tb12 109.77(18) . . ?
Tb13 O100 Tb11 106.50(18) . . ?
Tb12 O100 Tb11 108.71(19) . . ?
C101 O102 Tb11 91.8(4) . . ?
C101 O103 Tb11 91.6(4) . . ?
C112 O104 Tb13 91.8(4) . . ?
C112 O105 Tb13 91.1(4) . . ?
C123 O106 Tb12 92.9(5) . . ?
C123 O107 Tb12 91.3(4) . . ?
C134 O108 Tb11 143.1(5) . . ?
C134 O109 Tb13 119.9(5) . . ?
C145 O110 Tb13 139.3(5) . . ?
C145 O111 Tb12 131.6(5) . . ?
C156 O112 Tb13 97.4(4) . . ?
C156 O113 Tb12 163.7(5) . . ?
C156 O113 Tb13 89.1(4) . . ?
Tb12 O113 Tb13 105.02(17) . . ?
C167 O114 Tb12 140.3(5) . . ?
C167 O115 Tb11 128.7(4) . . ?
C178 O116 Tb12 97.8(4) . . ?
C178 O117 Tb11 164.0(5) . . ?
C178 O117 Tb12 89.1(4) . . ?
Tb11 O117 Tb12 103.26(18) . . ?
C189 O118 Tb13 158.0(5) . . ?
C189 O118 Tb11 90.8(4) . . ?
Tb13 O118 Tb11 103.45(18) . . ?
C189 O119 Tb11 96.6(4) . . ?
C10 Fe1 C2 167.4(5) . . ?
C10 Fe1 C7 68.3(4) . . ?
C2 Fe1 C7 106.1(4) . . ?
C10 Fe1 C3 150.9(4) . . ?
C2 Fe1 C3 41.5(4) . . ?
C7 Fe1 C3 126.1(5) . . ?
C10 Fe1 C11 42.8(4) . . ?
C2 Fe1 C11 125.7(4) . . ?
C7 Fe1 C11 40.2(5) . . ?
C3 Fe1 C11 163.7(4) . . ?
C10 Fe1 C5 112.1(4) . . ?
C2 Fe1 C5 67.4(4) . . ?
C7 Fe1 C5 153.1(6) . . ?
C3 Fe1 C5 67.4(5) . . ?
C11 Fe1 C5 121.0(6) . . ?
C10 Fe1 C6 130.5(5) . . ?
C2 Fe1 C6 40.7(4) . . ?
C7 Fe1 C6 116.7(5) . . ?
C3 Fe1 C6 69.8(5) . . ?
C11 Fe1 C6 106.6(5) . . ?
C5 Fe1 C6 41.2(4) . . ?
C10 Fe1 C8 67.3(5) . . ?
C2 Fe1 C8 116.5(4) . . ?
C7 Fe1 C8 40.9(5) . . ?
C3 Fe1 C8 105.8(5) . . ?
C11 Fe1 C8 69.0(5) . . ?
C5 Fe1 C8 165.8(5) . . ?
C6 Fe1 C8 150.1(4) . . ?
C10 Fe1 C4 120.4(4) . . ?
C2 Fe1 C4 68.0(4) . . ?
C7 Fe1 C4 163.8(6) . . ?
C3 Fe1 C4 39.7(5) . . ?
C11 Fe1 C4 155.3(5) . . ?
C5 Fe1 C4 40.3(6) . . ?
C6 Fe1 C4 69.5(5) . . ?
C8 Fe1 C4 126.7(6) . . ?
C10 Fe1 C9 39.6(5) . . ?
C2 Fe1 C9 150.4(5) . . ?
C7 Fe1 C9 68.6(4) . . ?
C3 Fe1 C9 116.6(5) . . ?
C11 Fe1 C9 70.0(5) . . ?
C5 Fe1 C9 130.1(4) . . ?
C6 Fe1 C9 168.1(4) . . ?
C8 Fe1 C9 40.4(4) . . ?
C4 Fe1 C9 108.5(5) . . ?
C21 Fe2 C22 40.8(4) . . ?
C21 Fe2 C15 128.5(4) . . ?
C22 Fe2 C15 165.9(5) . . ?
C21 Fe2 C14 170.0(4) . . ?
C22 Fe2 C14 148.2(4) . . ?
C15 Fe2 C14 43.6(4) . . ?
C21 Fe2 C13 148.4(4) . . ?
C22 Fe2 C13 116.2(3) . . ?
C15 Fe2 C13 68.5(4) . . ?
C14 Fe2 C13 40.5(4) . . ?
C21 Fe2 C20 40.6(4) . . ?
C22 Fe2 C20 68.1(4) . . ?
C15 Fe2 C20 109.8(4) . . ?
C14 Fe2 C20 131.2(4) . . ?
C13 Fe2 C20 169.7(4) . . ?
C21 Fe2 C19 67.9(4) . . ?
C22 Fe2 C19 67.0(4) . . ?
C15 Fe2 C19 121.2(5) . . ?
C14 Fe2 C19 109.5(4) . . ?
C13 Fe2 C19 130.8(4) . . ?
C20 Fe2 C19 40.6(4) . . ?
C21 Fe2 C18 68.3(4) . . ?
C22 Fe2 C18 40.1(4) . . ?
C15 Fe2 C18 153.3(5) . . ?
C14 Fe2 C18 116.4(4) . . ?
C13 Fe2 C18 108.6(3) . . ?
C20 Fe2 C18 68.1(3) . . ?
C19 Fe2 C18 39.7(4) . . ?
C21 Fe2 C17 115.0(4) . . ?
C22 Fe2 C17 107.6(4) . . ?
C15 Fe2 C17 66.3(5) . . ?
C14 Fe2 C17 69.4(5) . . ?
C13 Fe2 C17 41.4(4) . . ?
C20 Fe2 C17 148.1(4) . . ?
C19 Fe2 C17 168.8(4) . . ?
C18 Fe2 C17 130.0(4) . . ?
C21 Fe2 C16 106.9(5) . . ?
C22 Fe2 C16 128.7(5) . . ?
C15 Fe2 C16 38.6(5) . . ?
C14 Fe2 C16 70.4(5) . . ?
C13 Fe2 C16 68.9(4) . . ?
C20 Fe2 C16 116.5(4) . . ?
C19 Fe2 C16 150.9(4) . . ?
C18 Fe2 C16 167.2(5) . . ?
C17 Fe2 C16 40.1(4) . . ?
C24 Fe3 C25 41.4(4) . . ?
C24 Fe3 C33 119.4(4) . . ?
C25 Fe3 C33 154.6(4) . . ?
C24 Fe3 C28 40.6(4) . . ?
C25 Fe3 C28 68.9(4) . . ?
C33 Fe3 C28 107.5(5) . . ?
C24 Fe3 C29 106.5(4) . . ?
C25 Fe3 C29 119.4(4) . . ?
C33 Fe3 C29 40.7(4) . . ?
C28 Fe3 C29 125.0(4) . . ?
C24 Fe3 C32 155.7(5) . . ?
C25 Fe3 C32 162.2(4) . . ?
C33 Fe3 C32 41.0(4) . . ?
C28 Fe3 C32 121.7(5) . . ?
C29 Fe3 C32 68.1(4) . . ?
C24 Fe3 C30 124.3(4) . . ?
C25 Fe3 C30 106.0(4) . . ?
C33 Fe3 C30 69.3(5) . . ?
C28 Fe3 C30 161.9(4) . . ?
C29 Fe3 C30 41.2(4) . . ?
C32 Fe3 C30 68.3(5) . . ?
C24 Fe3 C27 68.5(4) . . ?
C25 Fe3 C27 68.2(4) . . ?
C33 Fe3 C27 126.5(5) . . ?
C28 Fe3 C27 41.0(4) . . ?
C29 Fe3 C27 163.2(5) . . ?
C32 Fe3 C27 109.3(4) . . ?
C30 Fe3 C27 154.8(4) . . ?
C24 Fe3 C31 161.8(4) . . ?
C25 Fe3 C31 124.5(5) . . ?
C33 Fe3 C31 69.0(5) . . ?
C28 Fe3 C31 156.4(4) . . ?
C29 Fe3 C31 68.5(4) . . ?
C32 Fe3 C31 40.5(5) . . ?
C30 Fe3 C31 40.5(4) . . ?
C27 Fe3 C31 121.2(4) . . ?
C24 Fe3 C26 68.0(4) . . ?
C25 Fe3 C26 40.0(4) . . ?
C33 Fe3 C26 163.8(4) . . ?
C28 Fe3 C26 68.0(4) . . ?
C29 Fe3 C26 154.6(5) . . ?
C32 Fe3 C26 126.9(4) . . ?
C30 Fe3 C26 119.9(5) . . ?
C27 Fe3 C26 40.1(4) . . ?
C31 Fe3 C26 108.5(4) . . ?
C35 Fe4 C44 123.0(4) . . ?
C35 Fe4 C40 106.3(4) . . ?
C44 Fe4 C40 41.2(4) . . ?
C35 Fe4 C41 121.6(4) . . ?
C44 Fe4 C41 68.6(4) . . ?
C40 Fe4 C41 40.9(4) . . ?
C35 Fe4 C39 41.5(3) . . ?
C44 Fe4 C39 107.5(4) . . ?
C40 Fe4 C39 122.3(4) . . ?
C41 Fe4 C39 158.6(4) . . ?
C35 Fe4 C36 40.9(3) . . ?
C44 Fe4 C36 159.1(4) . . ?
C40 Fe4 C36 122.0(4) . . ?
C41 Fe4 C36 106.5(4) . . ?
C39 Fe4 C36 69.2(4) . . ?
C35 Fe4 C43 160.1(4) . . ?
C44 Fe4 C43 40.3(4) . . ?
C40 Fe4 C43 68.0(4) . . ?
C41 Fe4 C43 67.5(4) . . ?
C39 Fe4 C43 124.1(4) . . ?
C36 Fe4 C43 158.4(4) . . ?
C35 Fe4 C42 157.4(4) . . ?
C44 Fe4 C42 68.4(4) . . ?
C40 Fe4 C42 68.4(4) . . ?
C41 Fe4 C42 40.1(4) . . ?
C39 Fe4 C42 159.9(4) . . ?
C36 Fe4 C42 121.8(4) . . ?
C43 Fe4 C42 40.2(4) . . ?
C35 Fe4 C37 68.5(3) . . ?
C44 Fe4 C37 159.2(4) . . ?
C40 Fe4 C37 158.3(4) . . ?
C41 Fe4 C37 122.6(4) . . ?
C39 Fe4 C37 68.6(4) . . ?
C36 Fe4 C37 40.5(3) . . ?
C43 Fe4 C37 123.7(4) . . ?
C42 Fe4 C37 107.8(4) . . ?
C35 Fe4 C38 68.5(3) . . ?
C44 Fe4 C38 123.7(4) . . ?
C40 Fe4 C38 159.4(4) . . ?
C41 Fe4 C38 158.9(4) . . ?
C39 Fe4 C38 40.6(3) . . ?
C36 Fe4 C38 68.0(3) . . ?
C43 Fe4 C38 109.6(4) . . ?
C42 Fe4 C38 124.0(4) . . ?
C37 Fe4 C38 40.2(4) . . ?
C46 Fe5 C53 158.4(4) . . ?
C46 Fe5 C47 41.1(4) . . ?
C53 Fe5 C47 122.3(4) . . ?
C46 Fe5 C50 41.3(3) . . ?
C53 Fe5 C50 159.3(4) . . ?
C47 Fe5 C50 69.7(4) . . ?
C46 Fe5 C49 68.0(4) . . ?
C53 Fe5 C49 124.1(4) . . ?
C47 Fe5 C49 68.2(4) . . ?
C50 Fe5 C49 40.6(4) . . ?
C46 Fe5 C55 121.7(4) . . ?
C53 Fe5 C55 68.8(4) . . ?
C47 Fe5 C55 157.2(4) . . ?
C50 Fe5 C55 106.9(4) . . ?
C49 Fe5 C55 124.6(5) . . ?
C46 Fe5 C52 121.7(4) . . ?
C53 Fe5 C52 40.9(4) . . ?
C47 Fe5 C52 106.2(4) . . ?
C50 Fe5 C52 158.1(4) . . ?
C49 Fe5 C52 159.4(4) . . ?
C55 Fe5 C52 68.2(4) . . ?
C46 Fe5 C51 105.8(4) . . ?
C53 Fe5 C51 68.9(4) . . ?
C47 Fe5 C51 120.8(4) . . ?
C50 Fe5 C51 121.8(4) . . ?
C49 Fe5 C51 159.4(4) . . ?
C55 Fe5 C51 40.5(4) . . ?
C52 Fe5 C51 40.6(4) . . ?
C46 Fe5 C54 158.5(4) . . ?
C53 Fe5 C54 40.9(4) . . ?
C47 Fe5 C54 159.7(4) . . ?
C50 Fe5 C54 122.8(4) . . ?
C49 Fe5 C54 109.6(4) . . ?
C55 Fe5 C54 40.8(4) . . ?
C52 Fe5 C54 68.4(4) . . ?
C51 Fe5 C54 68.6(4) . . ?
C46 Fe5 C48 68.6(4) . . ?
C53 Fe5 C48 107.9(4) . . ?
C47 Fe5 C48 40.8(4) . . ?
C50 Fe5 C48 69.2(4) . . ?
C49 Fe5 C48 40.5(4) . . ?
C55 Fe5 C48 160.8(4) . . ?
C52 Fe5 C48 122.5(4) . . ?
C51 Fe5 C48 157.6(4) . . ?
C54 Fe5 C48 124.4(4) . . ?
C58 Fe6 C57 41.6(3) . . ?
C58 Fe6 C65 152.5(3) . . ?
C57 Fe6 C65 164.5(3) . . ?
C58 Fe6 C62 126.7(3) . . ?
C57 Fe6 C62 107.9(3) . . ?
C65 Fe6 C62 68.8(3) . . ?
C58 Fe6 C60 69.6(3) . . ?
C57 Fe6 C60 68.9(3) . . ?
C65 Fe6 C60 106.8(3) . . ?
C62 Fe6 C60 153.3(3) . . ?
C58 Fe6 C66 164.9(3) . . ?
C57 Fe6 C66 126.6(3) . . ?
C65 Fe6 C66 41.1(3) . . ?
C62 Fe6 C66 40.9(3) . . ?
C60 Fe6 C66 118.4(3) . . ?
C58 Fe6 C63 107.3(3) . . ?
C57 Fe6 C63 119.3(3) . . ?
C65 Fe6 C63 68.7(3) . . ?
C62 Fe6 C63 40.3(3) . . ?
C60 Fe6 C63 164.7(3) . . ?
C66 Fe6 C63 68.5(3) . . ?
C58 Fe6 C59 41.2(3) . . ?
C57 Fe6 C59 68.9(3) . . ?
C65 Fe6 C59 118.3(3) . . ?
C62 Fe6 C59 164.8(3) . . ?
C60 Fe6 C59 40.9(3) . . ?
C66 Fe6 C59 152.8(3) . . ?
C63 Fe6 C59 127.2(3) . . ?
C58 Fe6 C64 118.6(3) . . ?
C57 Fe6 C64 153.8(3) . . ?
C65 Fe6 C64 40.5(3) . . ?
C62 Fe6 C64 68.2(3) . . ?
C60 Fe6 C64 126.5(3) . . ?
C66 Fe6 C64 68.4(3) . . ?
C63 Fe6 C64 40.9(3) . . ?
C59 Fe6 C64 107.7(3) . . ?
C58 Fe6 C61 69.3(3) . . ?
C57 Fe6 C61 40.9(3) . . ?
C65 Fe6 C61 126.4(3) . . ?
C62 Fe6 C61 119.7(3) . . ?
C60 Fe6 C61 40.4(3) . . ?
C66 Fe6 C61 107.6(3) . . ?
C63 Fe6 C61 153.8(3) . . ?
C59 Fe6 C61 68.3(3) . . ?
C64 Fe6 C61 163.9(3) . . ?
C74 Fe7 C75 41.0(5) . . ?
C74 Fe7 C68 115.6(4) . . ?
C75 Fe7 C68 148.4(4) . . ?
C74 Fe7 C76 68.0(5) . . ?
C75 Fe7 C76 40.4(5) . . ?
C68 Fe7 C76 169.5(4) . . ?
C74 Fe7 C69 108.5(4) . . ?
C75 Fe7 C69 115.9(4) . . ?
C68 Fe7 C69 41.5(3) . . ?
C76 Fe7 C69 148.5(4) . . ?
C74 Fe7 C73 39.3(5) . . ?
C75 Fe7 C73 67.2(5) . . ?
C68 Fe7 C73 108.9(4) . . ?
C76 Fe7 C73 67.0(4) . . ?
C69 Fe7 C73 131.1(4) . . ?
C74 Fe7 C72 147.5(4) . . ?
C75 Fe7 C72 169.8(4) . . ?
C68 Fe7 C72 41.3(3) . . ?
C76 Fe7 C72 130.7(4) . . ?
C69 Fe7 C72 69.7(3) . . ?
C73 Fe7 C72 116.4(4) . . ?
C74 Fe7 C77 66.7(5) . . ?
C75 Fe7 C77 67.1(5) . . ?
C68 Fe7 C77 131.0(4) . . ?
C76 Fe7 C77 39.8(4) . . ?
C69 Fe7 C77 169.6(4) . . ?
C73 Fe7 C77 39.5(5) . . ?
C72 Fe7 C77 109.0(4) . . ?
C74 Fe7 C70 132.0(5) . . ?
C75 Fe7 C70 109.5(4) . . ?
C68 Fe7 C70 68.5(3) . . ?
C76 Fe7 C70 117.2(4) . . ?
C69 Fe7 C70 40.6(3) . . ?
C73 Fe7 C70 169.9(5) . . ?
C72 Fe7 C70 68.7(3) . . ?
C77 Fe7 C70 149.3(4) . . ?
C74 Fe7 C71 171.4(4) . . ?
C75 Fe7 C71 131.8(4) . . ?
C68 Fe7 C71 68.6(3) . . ?
C76 Fe7 C71 109.4(4) . . ?
C69 Fe7 C71 69.2(4) . . ?
C73 Fe7 C71 148.2(4) . . ?
C72 Fe7 C71 40.4(3) . . ?
C77 Fe7 C71 117.0(4) . . ?
C70 Fe7 C71 41.0(3) . . ?
C82 Fe8 C88 150.1(5) . . ?
C82 Fe8 C83 40.8(4) . . ?
C88 Fe8 C83 116.2(5) . . ?
C82 Fe8 C79 69.1(4) . . ?
C88 Fe8 C79 106.7(4) . . ?
C83 Fe8 C79 41.8(4) . . ?
C82 Fe8 C87 117.8(5) . . ?
C88 Fe8 C87 40.5(4) . . ?
C83 Fe8 C87 107.4(5) . . ?
C79 Fe8 C87 128.4(5) . . ?
C82 Fe8 C86 110.2(5) . . ?
C88 Fe8 C86 67.4(5) . . ?
C83 Fe8 C86 129.8(5) . . ?
C79 Fe8 C86 167.8(5) . . ?
C87 Fe8 C86 40.2(5) . . ?
C82 Fe8 C81 40.2(5) . . ?
C88 Fe8 C81 167.4(4) . . ?
C83 Fe8 C81 67.9(5) . . ?
C79 Fe8 C81 67.7(4) . . ?
C87 Fe8 C81 151.7(4) . . ?
C86 Fe8 C81 120.2(5) . . ?
C82 Fe8 C84 169.4(6) . . ?
C88 Fe8 C84 39.6(5) . . ?
C83 Fe8 C84 148.8(5) . . ?
C79 Fe8 C84 115.7(4) . . ?
C87 Fe8 C84 67.5(5) . . ?
C86 Fe8 C84 67.3(5) . . ?
C81 Fe8 C84 131.2(5) . . ?
C82 Fe8 C85 132.0(6) . . ?
C88 Fe8 C85 66.7(6) . . ?
C83 Fe8 C85 169.2(5) . . ?
C79 Fe8 C85 148.8(5) . . ?
C87 Fe8 C85 67.5(6) . . ?
C86 Fe8 C85 40.3(6) . . ?
C81 Fe8 C85 111.8(6) . . ?
C84 Fe8 C85 39.5(5) . . ?
C82 Fe8 C80 68.1(4) . . ?
C88 Fe8 C80 128.6(4) . . ?
C83 Fe8 C80 68.4(4) . . ?
C79 Fe8 C80 40.0(4) . . ?
C87 Fe8 C80 166.5(4) . . ?
C86 Fe8 C80 152.0(5) . . ?
C81 Fe8 C80 40.1(4) . . ?
C84 Fe8 C80 109.0(4) . . ?
C85 Fe8 C80 118.8(5) . . ?
C91 Fe9 C90 41.2(3) . . ?
C91 Fe9 C97 119.8(4) . . ?
C90 Fe9 C97 154.6(4) . . ?
C91 Fe9 C92 40.6(3) . . ?
C90 Fe9 C92 68.6(3) . . ?
C97 Fe9 C92 108.3(4) . . ?
C91 Fe9 C99 160.4(3) . . ?
C90 Fe9 C99 124.2(3) . . ?
C97 Fe9 C99 68.1(4) . . ?
C92 Fe9 C99 158.2(3) . . ?
C91 Fe9 C94 69.1(3) . . ?
C90 Fe9 C94 41.0(3) . . ?
C97 Fe9 C94 163.3(4) . . ?
C92 Fe9 C94 68.3(3) . . ?
C99 Fe9 C94 108.5(3) . . ?
C91 Fe9 C93 68.4(3) . . ?
C90 Fe9 C93 68.3(3) . . ?
C97 Fe9 C93 126.7(4) . . ?
C92 Fe9 C93 40.5(3) . . ?
C99 Fe9 C93 123.2(3) . . ?
C94 Fe9 C93 40.3(3) . . ?
C91 Fe9 C96 105.4(4) . . ?
C90 Fe9 C96 118.9(4) . . ?
C97 Fe9 C96 40.6(5) . . ?
C92 Fe9 C96 124.2(4) . . ?
C99 Fe9 C96 68.1(4) . . ?
C94 Fe9 C96 155.0(4) . . ?
C93 Fe9 C96 162.1(4) . . ?
C91 Fe9 C95 123.1(3) . . ?
C90 Fe9 C95 106.7(4) . . ?
C97 Fe9 C95 67.1(4) . . ?
C92 Fe9 C95 160.0(4) . . ?
C99 Fe9 C95 40.4(3) . . ?
C94 Fe9 C95 121.7(4) . . ?
C93 Fe9 C95 157.7(4) . . ?
C96 Fe9 C95 39.6(4) . . ?
C91 Fe9 C98 156.3(4) . . ?
C90 Fe9 C98 161.7(3) . . ?
C97 Fe9 C98 41.3(4) . . ?
C92 Fe9 C98 122.1(4) . . ?
C99 Fe9 C98 40.8(4) . . ?
C94 Fe9 C98 125.4(4) . . ?
C93 Fe9 C98 109.2(4) . . ?
C96 Fe9 C98 69.3(4) . . ?
C95 Fe9 C98 68.3(4) . . ?
C109 Fe10 C102 163.7(5) . . ?
C109 Fe10 C103 126.2(5) . . ?
C102 Fe10 C103 41.3(4) . . ?
C109 Fe10 C108 40.5(4) . . ?
C102 Fe10 C108 125.9(4) . . ?
C103 Fe10 C108 107.7(4) . . ?
C109 Fe10 C110 40.1(5) . . ?
C102 Fe10 C110 154.5(5) . . ?
C103 Fe10 C110 162.9(4) . . ?
C108 Fe10 C110 68.3(5) . . ?
C109 Fe10 C104 108.7(4) . . ?
C102 Fe10 C104 68.7(3) . . ?
C103 Fe10 C104 40.9(4) . . ?
C108 Fe10 C104 120.9(4) . . ?
C110 Fe10 C104 125.6(4) . . ?
C109 Fe10 C111 67.2(5) . . ?
C102 Fe10 C111 120.2(4) . . ?
C103 Fe10 C111 155.4(4) . . ?
C108 Fe10 C111 68.0(5) . . ?
C110 Fe10 C111 40.2(4) . . ?
C104 Fe10 C111 162.3(4) . . ?
C109 Fe10 C107 67.8(4) . . ?
C102 Fe10 C107 107.4(3) . . ?
C103 Fe10 C107 120.1(4) . . ?
C108 Fe10 C107 40.5(4) . . ?
C110 Fe10 C107 68.5(4) . . ?
C104 Fe10 C107 155.5(4) . . ?
C111 Fe10 C107 40.8(4) . . ?
C109 Fe10 C105 120.5(4) . . ?
C102 Fe10 C105 68.7(3) . . ?
C103 Fe10 C105 69.0(4) . . ?
C108 Fe10 C105 155.3(4) . . ?
C110 Fe10 C105 107.3(4) . . ?
C104 Fe10 C105 40.5(4) . . ?
C111 Fe10 C105 125.3(4) . . ?
C107 Fe10 C105 162.7(4) . . ?
C109 Fe10 C106 154.5(4) . . ?
C102 Fe10 C106 40.9(3) . . ?
C103 Fe10 C106 68.9(4) . . ?
C108 Fe10 C106 163.2(4) . . ?
C110 Fe10 C106 119.8(5) . . ?
C104 Fe10 C106 68.0(4) . . ?
C111 Fe10 C106 107.9(4) . . ?
C107 Fe10 C106 125.9(4) . . ?
C105 Fe10 C106 40.4(3) . . ?
C114 Fe11 C115 41.6(4) . . ?
C114 Fe11 C121 173.2(4) . . ?
C115 Fe11 C121 132.5(4) . . ?
C114 Fe11 C122 145.0(4) . . ?
C115 Fe11 C122 171.6(4) . . ?
C121 Fe11 C122 41.3(3) . . ?
C114 Fe11 C119 110.4(4) . . ?
C115 Fe11 C119 117.2(4) . . ?
C121 Fe11 C119 68.0(4) . . ?
C122 Fe11 C119 67.7(4) . . ?
C114 Fe11 C120 134.5(4) . . ?
C115 Fe11 C120 110.7(4) . . ?
C121 Fe11 C120 40.1(4) . . ?
C122 Fe11 C120 68.1(4) . . ?
C119 Fe11 C120 40.5(4) . . ?
C114 Fe11 C118 114.6(4) . . ?
C115 Fe11 C118 147.6(5) . . ?
C121 Fe11 C118 68.8(3) . . ?
C122 Fe11 C118 40.5(4) . . ?
C119 Fe11 C118 40.3(4) . . ?
C120 Fe11 C118 68.2(3) . . ?
C114 Fe11 C113 40.7(4) . . ?
C115 Fe11 C113 67.9(3) . . ?
C121 Fe11 C113 145.0(4) . . ?
C122 Fe11 C113 114.2(3) . . ?
C119 Fe11 C113 134.5(4) . . ?
C120 Fe11 C113 174.2(4) . . ?
C118 Fe11 C113 109.7(3) . . ?
C114 Fe11 C117 68.8(4) . . ?
C115 Fe11 C117 66.9(4) . . ?
C121 Fe11 C117 113.5(4) . . ?
C122 Fe11 C117 108.9(4) . . ?
C119 Fe11 C117 173.5(4) . . ?
C120 Fe11 C117 144.4(4) . . ?
C118 Fe11 C117 133.6(4) . . ?
C113 Fe11 C117 40.9(3) . . ?
C114 Fe11 C116 68.7(5) . . ?
C115 Fe11 C116 39.1(5) . . ?
C121 Fe11 C116 108.7(4) . . ?
C122 Fe11 C116 133.1(5) . . ?
C119 Fe11 C116 146.2(4) . . ?
C120 Fe11 C116 114.7(4) . . ?
C118 Fe11 C116 172.5(5) . . ?
C113 Fe11 C116 68.0(4) . . ?
C117 Fe11 C116 40.1(4) . . ?
C139 Fe13 C135 41.2(3) . . ?
C139 Fe13 C136 69.2(3) . . ?
C135 Fe13 C136 40.9(3) . . ?
C139 Fe13 C137 69.3(4) . . ?
C135 Fe13 C137 68.9(3) . . ?
C136 Fe13 C137 40.8(3) . . ?
C139 Fe13 C141 162.2(3) . . ?
C135 Fe13 C141 125.0(3) . . ?
C136 Fe13 C141 107.6(3) . . ?
C137 Fe13 C141 120.6(4) . . ?
C139 Fe13 C138 40.8(3) . . ?
C135 Fe13 C138 68.5(3) . . ?
C136 Fe13 C138 68.5(3) . . ?
C137 Fe13 C138 40.8(4) . . ?
C141 Fe13 C138 155.9(4) . . ?
C139 Fe13 C144 107.4(4) . . ?
C135 Fe13 C144 122.0(3) . . ?
C136 Fe13 C144 157.5(3) . . ?
C137 Fe13 C144 160.6(4) . . ?
C141 Fe13 C144 68.4(4) . . ?
C138 Fe13 C144 124.4(4) . . ?
C139 Fe13 C143 120.4(3) . . ?
C135 Fe13 C143 156.9(3) . . ?
C136 Fe13 C143 160.5(3) . . ?
C137 Fe13 C143 123.4(3) . . ?
C141 Fe13 C143 68.5(3) . . ?
C138 Fe13 C143 106.9(4) . . ?
C144 Fe13 C143 40.6(3) . . ?
C139 Fe13 C142 155.6(3) . . ?
C135 Fe13 C142 161.3(3) . . ?
C136 Fe13 C142 123.8(3) . . ?
C137 Fe13 C142 106.1(3) . . ?
C141 Fe13 C142 40.7(3) . . ?
C138 Fe13 C142 120.2(3) . . ?
C144 Fe13 C142 68.6(3) . . ?
C143 Fe13 C142 40.9(3) . . ?
C139 Fe13 C140 124.9(3) . . ?
C135 Fe13 C140 108.3(3) . . ?
C136 Fe13 C140 121.8(3) . . ?
C137 Fe13 C140 156.6(4) . . ?
C141 Fe13 C140 40.8(3) . . ?
C138 Fe13 C140 161.6(4) . . ?
C144 Fe13 C140 40.7(4) . . ?
C143 Fe13 C140 68.5(3) . . ?
C142 Fe13 C140 68.7(3) . . ?
C146 Fe14 C147 41.2(3) . . ?
C146 Fe14 C152 121.9(3) . . ?
C147 Fe14 C152 106.7(4) . . ?
C146 Fe14 C148 68.5(3) . . ?
C147 Fe14 C148 40.7(4) . . ?
C152 Fe14 C148 123.4(4) . . ?
C146 Fe14 C154 159.3(4) . . ?
C147 Fe14 C154 158.9(4) . . ?
C152 Fe14 C154 67.4(4) . . ?
C148 Fe14 C154 124.1(4) . . ?
C146 Fe14 C155 122.4(3) . . ?
C147 Fe14 C155 158.2(4) . . ?
C152 Fe14 C155 67.6(4) . . ?
C148 Fe14 C155 160.0(4) . . ?
C154 Fe14 C155 40.5(4) . . ?
C146 Fe14 C150 40.9(3) . . ?
C147 Fe14 C150 68.9(4) . . ?
C152 Fe14 C150 158.4(4) . . ?
C148 Fe14 C150 68.0(4) . . ?
C154 Fe14 C150 124.1(4) . . ?
C155 Fe14 C150 108.2(4) . . ?
C146 Fe14 C153 158.0(4) . . ?
C147 Fe14 C153 121.9(4) . . ?
C152 Fe14 C153 40.4(4) . . ?
C148 Fe14 C153 108.1(4) . . ?
C154 Fe14 C153 40.4(4) . . ?
C155 Fe14 C153 68.3(4) . . ?
C150 Fe14 C153 159.9(4) . . ?
C146 Fe14 C149 68.6(3) . . ?
C147 Fe14 C149 68.2(4) . . ?
C152 Fe14 C149 159.0(4) . . ?
C148 Fe14 C149 39.7(4) . . ?
C154 Fe14 C149 109.5(4) . . ?
C155 Fe14 C149 124.6(4) . . ?
C150 Fe14 C149 40.8(4) . . ?
C153 Fe14 C149 123.6(4) . . ?
C146 Fe14 C151 106.0(3) . . ?
C147 Fe14 C151 121.5(4) . . ?
C152 Fe14 C151 40.5(4) . . ?
C148 Fe14 C151 158.4(4) . . ?
C154 Fe14 C151 68.2(4) . . ?
C155 Fe14 C151 40.5(4) . . ?
C150 Fe14 C151 122.4(4) . . ?
C153 Fe14 C151 68.7(4) . . ?
C149 Fe14 C151 159.7(4) . . ?
C157 Fe15 C165 157.6(3) . . ?
C157 Fe15 C161 41.6(3) . . ?
C165 Fe15 C161 159.9(3) . . ?
C157 Fe15 C166 121.1(3) . . ?
C165 Fe15 C166 40.8(4) . . ?
C161 Fe15 C166 157.6(3) . . ?
C157 Fe15 C164 160.2(4) . . ?
C165 Fe15 C164 40.0(4) . . ?
C161 Fe15 C164 123.8(4) . . ?
C166 Fe15 C164 67.9(4) . . ?
C157 Fe15 C163 122.7(3) . . ?
C165 Fe15 C163 68.4(4) . . ?
C161 Fe15 C163 106.9(4) . . ?
C166 Fe15 C163 68.4(4) . . ?
C164 Fe15 C163 40.9(4) . . ?
C157 Fe15 C162 106.0(3) . . ?
C165 Fe15 C162 68.7(4) . . ?
C161 Fe15 C162 121.5(4) . . ?
C166 Fe15 C162 40.6(4) . . ?
C164 Fe15 C162 68.5(4) . . ?
C163 Fe15 C162 40.9(4) . . ?
C157 Fe15 C158 40.6(3) . . ?
C165 Fe15 C158 122.5(4) . . ?
C161 Fe15 C158 69.1(3) . . ?
C166 Fe15 C158 106.9(3) . . ?
C164 Fe15 C158 158.5(4) . . ?
C163 Fe15 C158 158.7(3) . . ?
C162 Fe15 C158 122.0(3) . . ?
C157 Fe15 C159 68.1(3) . . ?
C165 Fe15 C159 108.4(4) . . ?
C161 Fe15 C159 68.9(3) . . ?
C166 Fe15 C159 123.1(4) . . ?
C164 Fe15 C159 124.0(3) . . ?
C163 Fe15 C159 159.8(3) . . ?
C162 Fe15 C159 158.2(4) . . ?
C158 Fe15 C159 40.0(3) . . ?
C157 Fe15 C160 68.3(3) . . ?
C165 Fe15 C160 124.3(3) . . ?
C161 Fe15 C160 40.9(3) . . ?
C166 Fe15 C160 159.7(4) . . ?
C164 Fe15 C160 109.6(3) . . ?
C163 Fe15 C160 123.9(4) . . ?
C162 Fe15 C160 159.0(4) . . ?
C158 Fe15 C160 67.6(3) . . ?
C159 Fe15 C160 40.2(3) . . ?
C169 Fe16 C174 105.6(3) . . ?
C169 Fe16 C168 41.3(3) . . ?
C174 Fe16 C168 120.9(4) . . ?
C169 Fe16 C170 40.6(3) . . ?
C174 Fe16 C170 122.1(4) . . ?
C168 Fe16 C170 68.8(3) . . ?
C169 Fe16 C173 121.6(3) . . ?
C174 Fe16 C173 41.7(4) . . ?
C168 Fe16 C173 105.5(3) . . ?
C170 Fe16 C173 158.4(3) . . ?
C169 Fe16 C177 158.7(3) . . ?
C174 Fe16 C177 68.9(4) . . ?
C168 Fe16 C177 122.6(3) . . ?
C170 Fe16 C177 159.7(3) . . ?
C173 Fe16 C177 40.8(3) . . ?
C169 Fe16 C176 158.3(3) . . ?
C174 Fe16 C176 68.5(4) . . ?
C168 Fe16 C176 159.8(3) . . ?
C170 Fe16 C176 123.7(3) . . ?
C173 Fe16 C176 68.7(4) . . ?
C177 Fe16 C176 40.6(3) . . ?
C169 Fe16 C171 68.4(3) . . ?
C174 Fe16 C171 159.4(4) . . ?
C168 Fe16 C171 68.4(3) . . ?
C170 Fe16 C171 40.7(3) . . ?
C173 Fe16 C171 158.3(3) . . ?
C177 Fe16 C171 123.7(3) . . ?
C176 Fe16 C171 109.4(3) . . ?
C169 Fe16 C175 121.7(4) . . ?
C174 Fe16 C175 40.8(4) . . ?
C168 Fe16 C175 157.5(4) . . ?
C170 Fe16 C175 107.7(4) . . ?
C173 Fe16 C175 69.2(4) . . ?
C177 Fe16 C175 68.4(4) . . ?
C176 Fe16 C175 40.4(4) . . ?
C171 Fe16 C175 124.3(4) . . ?
C169 Fe16 C172 69.5(3) . . ?
C174 Fe16 C172 157.9(4) . . ?
C168 Fe16 C172 41.3(3) . . ?
C170 Fe16 C172 68.9(3) . . ?
C173 Fe16 C172 121.4(3) . . ?
C177 Fe16 C172 107.5(3) . . ?
C176 Fe16 C172 123.9(3) . . ?
C171 Fe16 C172 40.5(3) . . ?
C175 Fe16 C172 160.0(4) . . ?
C179 Fe17 C188 117.7(4) . . ?
C179 Fe17 C181 68.9(4) . . ?
C188 Fe17 C181 163.9(5) . . ?
C179 Fe17 C187 153.1(5) . . ?
C188 Fe17 C187 40.9(5) . . ?
C181 Fe17 C187 127.2(5) . . ?
C179 Fe17 C184 106.8(4) . . ?
C188 Fe17 C184 40.0(5) . . ?
C181 Fe17 C184 155.4(5) . . ?
C187 Fe17 C184 67.6(5) . . ?
C179 Fe17 C183 41.1(4) . . ?
C188 Fe17 C183 106.1(4) . . ?
C181 Fe17 C183 68.4(4) . . ?
C187 Fe17 C183 119.1(5) . . ?
C184 Fe17 C183 125.2(4) . . ?
C179 Fe17 C180 41.5(4) . . ?
C188 Fe17 C180 153.3(4) . . ?
C181 Fe17 C180 40.6(4) . . ?
C187 Fe17 C180 164.4(5) . . ?
C184 Fe17 C180 120.1(5) . . ?
C183 Fe17 C180 69.1(4) . . ?
C179 Fe17 C186 164.6(5) . . ?
C188 Fe17 C186 67.8(5) . . ?
C181 Fe17 C186 110.1(5) . . ?
C187 Fe17 C186 39.7(6) . . ?
C184 Fe17 C186 67.4(5) . . ?
C183 Fe17 C186 153.9(5) . . ?
C180 Fe17 C186 127.8(5) . . ?
C179 Fe17 C182 68.4(4) . . ?
C188 Fe17 C182 125.7(5) . . ?
C181 Fe17 C182 40.6(5) . . ?
C187 Fe17 C182 108.5(5) . . ?
C184 Fe17 C182 162.2(5) . . ?
C183 Fe17 C182 40.1(4) . . ?
C180 Fe17 C182 68.4(4) . . ?
C186 Fe17 C182 121.5(5) . . ?
C179 Fe17 C185 125.6(5) . . ?
C188 Fe17 C185 68.6(5) . . ?
C181 Fe17 C185 121.0(5) . . ?
C187 Fe17 C185 68.3(6) . . ?
C184 Fe17 C185 40.7(4) . . ?
C183 Fe17 C185 162.9(4) . . ?
C180 Fe17 C185 107.9(5) . . ?
C186 Fe17 C185 40.7(5) . . ?
C182 Fe17 C185 155.9(4) . . ?
C198 Fe18 C194 113.1(4) . . ?
C198 Fe18 C192 136.6(4) . . ?
C194 Fe18 C192 68.5(4) . . ?
C198 Fe18 C197 39.4(5) . . ?
C194 Fe18 C197 141.5(4) . . ?
C192 Fe18 C197 111.2(4) . . ?
C198 Fe18 C190 142.6(4) . . ?
C194 Fe18 C190 41.6(3) . . ?
C192 Fe18 C190 68.9(3) . . ?
C197 Fe18 C190 176.8(4) . . ?
C198 Fe18 C193 111.5(4) . . ?
C194 Fe18 C193 40.2(3) . . ?
C192 Fe18 C193 40.3(4) . . ?
C197 Fe18 C193 113.8(4) . . ?
C190 Fe18 C193 68.5(3) . . ?
C198 Fe18 C199 40.1(4) . . ?
C194 Fe18 C199 110.7(4) . . ?
C192 Fe18 C199 176.5(4) . . ?
C197 Fe18 C199 67.1(4) . . ?
C190 Fe18 C199 113.0(4) . . ?
C193 Fe18 C199 137.0(4) . . ?
C198 Fe18 C191 176.5(4) . . ?
C194 Fe18 C191 69.4(3) . . ?
C192 Fe18 C191 41.2(3) . . ?
C197 Fe18 C191 137.2(4) . . ?
C190 Fe18 C191 40.9(3) . . ?
C193 Fe18 C191 68.5(3) . . ?
C199 Fe18 C191 142.1(4) . . ?
C198 Fe18 C195 67.2(4) . . ?
C194 Fe18 C195 137.4(4) . . ?
C192 Fe18 C195 142.4(4) . . ?
C197 Fe18 C195 67.1(4) . . ?
C190 Fe18 C195 110.8(4) . . ?
C193 Fe18 C195 177.0(4) . . ?
C199 Fe18 C195 40.3(4) . . ?
C191 Fe18 C195 112.9(4) . . ?
C198 Fe18 C196 67.2(4) . . ?
C194 Fe18 C196 175.9(4) . . ?
C192 Fe18 C196 114.3(4) . . ?
C197 Fe18 C196 41.1(4) . . ?
C190 Fe18 C196 135.8(4) . . ?
C193 Fe18 C196 143.9(4) . . ?
C199 Fe18 C196 66.6(4) . . ?
C191 Fe18 C196 110.6(4) . . ?
C195 Fe18 C196 38.6(4) . . ?
O19 Tb1 O10 102.1(2) . . ?
O19 Tb1 O8 146.3(2) . . ?
O10 Tb1 O8 88.37(19) . . ?
O19 Tb1 O1 78.58(18) . . ?
O10 Tb1 O1 74.50(18) . . ?
O8 Tb1 O1 73.48(17) . . ?
O19 Tb1 O17 90.3(2) . . ?
O10 Tb1 O17 161.5(2) . . ?
O8 Tb1 O17 88.76(19) . . ?
O1 Tb1 O17 121.93(18) . . ?
O19 Tb1 O3 130.9(2) . . ?
O10 Tb1 O3 80.6(2) . . ?
O8 Tb1 O3 82.14(18) . . ?
O1 Tb1 O3 145.32(18) . . ?
O17 Tb1 O3 80.9(2) . . ?
O19 Tb1 O2 76.7(2) . . ?
O10 Tb1 O2 81.2(2) . . ?
O8 Tb1 O2 137.0(2) . . ?
O1 Tb1 O2 140.51(18) . . ?
O17 Tb1 O2 88.6(2) . . ?
O3 Tb1 O2 55.0(2) . . ?
O19 Tb1 O16 73.14(19) . . ?
O10 Tb1 O16 144.45(18) . . ?
O8 Tb1 O16 79.74(18) . . ?
O1 Tb1 O16 70.01(17) . . ?
O17 Tb1 O16 52.36(18) . . ?
O3 Tb1 O16 129.73(18) . . ?
O2 Tb1 O16 129.26(19) . . ?
O19 Tb1 C1 103.4(2) . . ?
O10 Tb1 C1 81.4(2) . . ?
O8 Tb1 C1 109.9(2) . . ?
O1 Tb1 C1 155.6(2) . . ?
O17 Tb1 C1 82.5(2) . . ?
O3 Tb1 C1 27.8(2) . . ?
O2 Tb1 C1 27.3(2) . . ?
O16 Tb1 C1 134.2(2) . . ?
O19 Tb1 C78 78.7(2) . . ?
O10 Tb1 C78 170.4(2) . . ?
O8 Tb1 C78 86.0(2) . . ?
O1 Tb1 C78 96.5(2) . . ?
O17 Tb1 C78 26.1(2) . . ?
O3 Tb1 C78 106.2(2) . . ?
O2 Tb1 C78 108.2(2) . . ?
O16 Tb1 C78 26.5(2) . . ?
C1 Tb1 C78 107.8(2) . . ?
O19 Tb1 Tb2 114.53(14) . . ?
O10 Tb1 Tb2 69.67(14) . . ?
O8 Tb1 Tb2 39.58(12) . . ?
O1 Tb1 Tb2 35.99(11) . . ?
O17 Tb1 Tb2 117.64(14) . . ?
O3 Tb1 Tb2 112.23(14) . . ?
O2 Tb1 Tb2 150.22(15) . . ?
O16 Tb1 Tb2 80.25(12) . . ?
C1 Tb1 Tb2 135.88(19) . . ?
C78 Tb1 Tb2 101.21(16) . . ?
O19 Tb1 Tb3 63.31(15) . . ?
O10 Tb1 Tb3 108.96(14) . . ?
O8 Tb1 Tb3 82.95(13) . . ?
O1 Tb1 Tb3 35.51(12) . . ?
O17 Tb1 Tb3 88.77(14) . . ?
O3 Tb1 Tb3 162.01(13) . . ?
O2 Tb1 Tb3 139.89(15) . . ?
O16 Tb1 Tb3 36.70(11) . . ?
C1 Tb1 Tb3 164.15(19) . . ?
C78 Tb1 Tb3 62.68(16) . . ?
Tb2 Tb1 Tb3 59.970(10) . . ?
O11 Tb2 O15 146.44(19) . . ?
O11 Tb2 O12 95.24(19) . . ?
O15 Tb2 O12 95.09(18) . . ?
O11 Tb2 O1 81.00(18) . . ?
O15 Tb2 O1 71.26(17) . . ?
O12 Tb2 O1 74.36(17) . . ?
O11 Tb2 O4 78.85(19) . . ?
O15 Tb2 O4 133.73(19) . . ?
O12 Tb2 O4 85.90(18) . . ?
O1 Tb2 O4 150.25(17) . . ?
O11 Tb2 O9 92.24(18) . . ?
O15 Tb2 O9 86.75(18) . . ?
O12 Tb2 O9 163.32(18) . . ?
O1 Tb2 O9 121.64(17) . . ?
O4 Tb2 O9 80.95(18) . . ?
O11 Tb2 O5 133.77(19) . . ?
O15 Tb2 O5 79.28(18) . . ?
O12 Tb2 O5 82.45(18) . . ?
O1 Tb2 O5 140.22(18) . . ?
O4 Tb2 O5 54.92(19) . . ?
O9 Tb2 O5 81.62(17) . . ?
O11 Tb2 O8 75.82(19) . . ?
O15 Tb2 O8 77.10(18) . . ?
O12 Tb2 O8 143.95(17) . . ?
O1 Tb2 O8 69.79(16) . . ?
O4 Tb2 O8 124.97(18) . . ?
O9 Tb2 O8 52.56(17) . . ?
O5 Tb2 O8 128.92(16) . . ?
O11 Tb2 C12 106.3(2) . . ?
O15 Tb2 C12 106.2(2) . . ?
O12 Tb2 C12 86.06(19) . . ?
O1 Tb2 C12 159.76(19) . . ?
O4 Tb2 C12 27.6(2) . . ?
O9 Tb2 C12 77.54(19) . . ?
O5 Tb2 C12 27.6(2) . . ?
O8 Tb2 C12 129.98(18) . . ?
O11 Tb2 C34 83.0(2) . . ?
O15 Tb2 C34 81.61(19) . . ?
O12 Tb2 C34 170.5(2) . . ?
O1 Tb2 C34 96.09(19) . . ?
O4 Tb2 C34 102.9(2) . . ?
O9 Tb2 C34 26.01(19) . . ?
O5 Tb2 C34 105.58(19) . . ?
O8 Tb2 C34 26.56(19) . . ?
C12 Tb2 C34 103.5(2) . . ?
O11 Tb2 Tb1 66.96(14) . . ?
O15 Tb2 Tb1 79.48(13) . . ?
O12 Tb2 Tb1 108.18(13) . . ?
O1 Tb2 Tb1 35.72(12) . . ?
O4 Tb2 Tb1 143.75(14) . . ?
O9 Tb2 Tb1 88.46(13) . . ?
O5 Tb2 Tb1 157.00(12) . . ?
O8 Tb2 Tb1 36.03(11) . . ?
C12 Tb2 Tb1 164.41(15) . . ?
C34 Tb2 Tb1 62.47(15) . . ?
O11 Tb2 Tb3 116.72(13) . . ?
O15 Tb2 Tb3 38.68(12) . . ?
O12 Tb2 Tb3 72.22(13) . . ?
O1 Tb2 Tb3 35.73(12) . . ?
O4 Tb2 Tb3 153.70(14) . . ?
O9 Tb2 Tb3 117.26(13) . . ?
O5 Tb2 Tb3 106.49(13) . . ?
O8 Tb2 Tb3 80.78(12) . . ?
C12 Tb2 Tb3 132.82(17) . . ?
C34 Tb2 Tb3 100.14(15) . . ?
Tb1 Tb2 Tb3 60.089(9) . . ?
O13 Tb3 O7 133.4(2) . . ?
O13 Tb3 O16 147.25(19) . . ?
O7 Tb3 O16 79.12(19) . . ?
O13 Tb3 O1 77.38(18) . . ?
O7 Tb3 O1 142.74(19) . . ?
O16 Tb3 O1 74.73(18) . . ?
O13 Tb3 O18 96.38(18) . . ?
O7 Tb3 O18 79.9(2) . . ?
O16 Tb3 O18 92.94(19) . . ?
O1 Tb3 O18 75.47(18) . . ?
O13 Tb3 O14 92.29(18) . . ?
O7 Tb3 O14 83.26(19) . . ?
O16 Tb3 O14 87.73(19) . . ?
O1 Tb3 O14 121.17(17) . . ?
O18 Tb3 O14 162.72(19) . . ?
O13 Tb3 O6 78.76(19) . . ?
O7 Tb3 O6 54.70(19) . . ?
O16 Tb3 O6 133.37(19) . . ?
O1 Tb3 O6 147.50(17) . . ?
O18 Tb3 O6 85.66(19) . . ?
O14 Tb3 O6 81.40(18) . . ?
O13 Tb3 O15 77.90(17) . . ?
O7 Tb3 O15 129.44(18) . . ?
O16 Tb3 O15 76.24(18) . . ?
O1 Tb3 O15 68.70(16) . . ?
O18 Tb3 O15 144.12(18) . . ?
O14 Tb3 O15 52.55(17) . . ?
O6 Tb3 O15 126.62(18) . . ?
O13 Tb3 C23 105.8(2) . . ?
O7 Tb3 C23 27.7(2) . . ?
O16 Tb3 C23 106.4(2) . . ?
O1 Tb3 C23 159.23(19) . . ?
O18 Tb3 C23 83.8(2) . . ?
O14 Tb3 C23 79.5(2) . . ?
O6 Tb3 C23 27.1(2) . . ?
O15 Tb3 C23 132.02(19) . . ?
O13 Tb3 C67 85.1(2) . . ?
O7 Tb3 C67 106.3(2) . . ?
O16 Tb3 C67 80.7(2) . . ?
O1 Tb3 C67 95.21(19) . . ?
O18 Tb3 C67 169.9(2) . . ?
O14 Tb3 C67 26.0(2) . . ?
O6 Tb3 C67 104.4(2) . . ?
O15 Tb3 C67 26.6(2) . . ?
C23 Tb3 C67 105.5(2) . . ?
O13 Tb3 Tb2 64.00(14) . . ?
O7 Tb3 Tb2 160.32(14) . . ?
O16 Tb3 Tb2 83.29(13) . . ?
O1 Tb3 Tb2 35.98(12) . . ?
O18 Tb3 Tb2 109.92(14) . . ?
O14 Tb3 Tb2 87.32(13) . . ?
O6 Tb3 Tb2 140.57(13) . . ?
O15 Tb3 Tb2 35.74(12) . . ?
C23 Tb3 Tb2 163.17(17) . . ?
C67 Tb3 Tb2 61.77(16) . . ?
O13 Tb3 Tb1 112.86(13) . . ?
O7 Tb3 Tb1 109.95(15) . . ?
O16 Tb3 Tb1 41.62(13) . . ?
O1 Tb3 Tb1 35.48(12) . . ?
O18 Tb3 Tb1 72.08(14) . . ?
O14 Tb3 Tb1 117.98(13) . . ?
O6 Tb3 Tb1 155.58(13) . . ?
O15 Tb3 Tb1 77.66(12) . . ?
C23 Tb3 Tb1 135.97(17) . . ?
C67 Tb3 Tb1 98.15(15) . . ?
Tb2 Tb3 Tb1 59.942(10) . . ?
O108 Tb11 O117 144.97(19) . . ?
O108 Tb11 O115 100.41(18) . . ?
O117 Tb11 O115 89.52(17) . . ?
O108 Tb11 O102 132.58(19) . . ?
O117 Tb11 O102 82.14(18) . . ?
O115 Tb11 O102 79.25(18) . . ?
O108 Tb11 O100 76.28(18) . . ?
O117 Tb11 O100 74.03(17) . . ?
O115 Tb11 O100 75.02(17) . . ?
O102 Tb11 O100 144.74(18) . . ?
O108 Tb11 O103 77.7(2) . . ?
O117 Tb11 O103 137.01(19) . . ?
O115 Tb11 O103 84.40(18) . . ?
O102 Tb11 O103 54.91(19) . . ?
O100 Tb11 O103 143.05(17) . . ?
O108 Tb11 O119 92.16(18) . . ?
O117 Tb11 O119 88.37(18) . . ?
O115 Tb11 O119 160.82(18) . . ?
O102 Tb11 O119 81.58(18) . . ?
O100 Tb11 O119 122.46(16) . . ?
O103 Tb11 O119 84.19(18) . . ?
O108 Tb11 O118 75.64(18) . . ?
O117 Tb11 O118 76.84(17) . . ?
O115 Tb11 O118 144.20(17) . . ?
O102 Tb11 O118 129.87(17) . . ?
O100 Tb11 O118 69.46(16) . . ?
O103 Tb11 O118 127.73(18) . . ?
O119 Tb11 O118 53.15(16) . . ?
O108 Tb11 C101 104.9(2) . . ?
O117 Tb11 C101 109.7(2) . . ?
O115 Tb11 C101 82.51(19) . . ?
O102 Tb11 C101 27.6(2) . . ?
O100 Tb11 C101 157.26(18) . . ?
O103 Tb11 C101 27.4(2) . . ?
O119 Tb11 C101 80.28(19) . . ?
O118 Tb11 C101 133.19(18) . . ?
O108 Tb11 C189 83.52(19) . . ?
O117 Tb11 C189 81.82(19) . . ?
O115 Tb11 C189 169.38(19) . . ?
O102 Tb11 C189 105.47(19) . . ?
O100 Tb11 C189 96.56(18) . . ?
O103 Tb11 C189 106.1(2) . . ?
O119 Tb11 C189 25.97(19) . . ?
O118 Tb11 C189 27.18(19) . . ?
C101 Tb11 C189 106.2(2) . . ?
O108 Tb11 Tb13 60.24(14) . . ?
O117 Tb11 Tb13 84.77(13) . . ?
O115 Tb11 Tb13 110.13(13) . . ?
O102 Tb11 Tb13 163.85(13) . . ?
O100 Tb11 Tb13 36.65(11) . . ?
O103 Tb11 Tb13 137.05(14) . . ?
O119 Tb11 Tb13 88.65(12) . . ?
O118 Tb11 Tb13 36.70(11) . . ?
C101 Tb11 Tb13 161.36(16) . . ?
C189 Tb11 Tb13 63.13(14) . . ?
O108 Tb11 Tb12 111.79(14) . . ?
O117 Tb11 Tb12 40.21(13) . . ?
O115 Tb11 Tb12 71.33(12) . . ?
O102 Tb11 Tb12 112.73(13) . . ?
O100 Tb11 Tb12 35.58(12) . . ?
O103 Tb11 Tb12 155.00(13) . . ?
O119 Tb11 Tb12 117.32(12) . . ?
O118 Tb11 Tb12 77.23(12) . . ?
C101 Tb11 Tb12 137.82(16) . . ?
C189 Tb11 Tb12 98.05(15) . . ?
Tb13 Tb11 Tb12 60.762(9) . . ?
O114 Tb12 O111 100.11(19) . . ?
O114 Tb12 O113 147.24(18) . . ?
O111 Tb12 O113 88.57(18) . . ?
O114 Tb12 O106 131.41(19) . . ?
O111 Tb12 O106 80.99(19) . . ?
O113 Tb12 O106 80.97(18) . . ?
O114 Tb12 O100 79.60(17) . . ?
O111 Tb12 O100 74.03(18) . . ?
O113 Tb12 O100 72.51(16) . . ?
O106 Tb12 O100 143.63(18) . . ?
O114 Tb12 O116 90.48(19) . . ?
O111 Tb12 O116 162.25(19) . . ?
O113 Tb12 O116 90.13(18) . . ?
O106 Tb12 O116 81.33(19) . . ?
O100 Tb12 O116 122.28(18) . . ?
O114 Tb12 O107 76.95(19) . . ?
O111 Tb12 O107 82.5(2) . . ?
O113 Tb12 O107 135.74(18) . . ?
O106 Tb12 O107 54.85(19) . . ?
O100 Tb12 O107 143.14(18) . . ?
O116 Tb12 O107 86.1(2) . . ?
O114 Tb12 O117 73.94(17) . . ?
O111 Tb12 O117 144.63(17) . . ?
O113 Tb12 O117 80.75(17) . . ?
O106 Tb12 O117 129.53(17) . . ?
O100 Tb12 O117 70.59(16) . . ?
O116 Tb12 O117 52.17(17) . . ?
O107 Tb12 O117 127.69(18) . . ?
O114 Tb12 C123 103.9(2) . . ?
O111 Tb12 C123 82.6(2) . . ?
O113 Tb12 C123 108.5(2) . . ?
O106 Tb12 C123 27.6(2) . . ?
O100 Tb12 C123 156.6(2) . . ?
O116 Tb12 C123 81.1(2) . . ?
O107 Tb12 C123 27.4(2) . . ?
O117 Tb12 C123 132.8(2) . . ?
O114 Tb12 C178 79.71(19) . . ?
O111 Tb12 C178 170.9(2) . . ?
O113 Tb12 C178 86.90(19) . . ?
O106 Tb12 C178 106.0(2) . . ?
O100 Tb12 C178 97.06(19) . . ?
O116 Tb12 C178 25.8(2) . . ?
O107 Tb12 C178 106.2(2) . . ?
O117 Tb12 C178 26.52(19) . . ?
C123 Tb12 C178 106.4(2) . . ?
O114 Tb12 Tb11 65.56(13) . . ?
O111 Tb12 Tb11 108.74(13) . . ?
O113 Tb12 Tb11 81.72(12) . . ?
O106 Tb12 Tb11 159.89(13) . . ?
O100 Tb12 Tb11 35.71(12) . . ?
O116 Tb12 Tb11 88.56(13) . . ?
O107 Tb12 Tb11 142.07(14) . . ?
O117 Tb12 Tb11 36.53(11) . . ?
C123 Tb12 Tb11 165.32(17) . . ?
C178 Tb12 Tb11 62.78(15) . . ?
O114 Tb12 Tb13 114.67(13) . . ?
O111 Tb12 Tb13 70.03(13) . . ?
O113 Tb12 Tb13 39.33(12) . . ?
O106 Tb12 Tb13 111.21(13) . . ?
O100 Tb12 Tb13 35.08(11) . . ?
O116 Tb12 Tb13 118.35(13) . . ?
O107 Tb12 Tb13 151.46(14) . . ?
O117 Tb12 Tb13 80.78(11) . . ?
C123 Tb12 Tb13 135.50(17) . . ?
C178 Tb12 Tb13 101.67(15) . . ?
Tb11 Tb12 Tb13 58.889(9) . . ?
O110 Tb13 O118 144.73(18) . . ?
O110 Tb13 O100 79.52(17) . . ?
O118 Tb13 O100 72.60(17) . . ?
O110 Tb13 O109 92.59(19) . . ?
O118 Tb13 O109 101.11(18) . . ?
O100 Tb13 O109 76.21(17) . . ?
O110 Tb13 O104 135.72(18) . . ?
O118 Tb13 O104 78.66(17) . . ?
O100 Tb13 O104 140.01(17) . . ?
O109 Tb13 O104 82.83(18) . . ?
O110 Tb13 O112 90.78(17) . . ?
O118 Tb13 O112 85.82(17) . . ?
O100 Tb13 O112 121.41(17) . . ?
O109 Tb13 O112 162.38(18) . . ?
O104 Tb13 O112 82.69(17) . . ?
O110 Tb13 O105 80.89(18) . . ?
O118 Tb13 O105 132.48(17) . . ?
O100 Tb13 O105 151.19(17) . . ?
O109 Tb13 O105 83.81(18) . . ?
O104 Tb13 O105 54.83(18) . . ?
O112 Tb13 O105 79.65(17) . . ?
O110 Tb13 O113 75.19(17) . . ?
O118 Tb13 O113 74.91(17) . . ?
O100 Tb13 O113 69.01(16) . . ?
O109 Tb13 O113 144.61(17) . . ?
O104 Tb13 O113 128.93(16) . . ?
O112 Tb13 O113 52.76(16) . . ?
O105 Tb13 O113 125.30(16) . . ?
O110 Tb13 C112 108.1(2) . . ?
O118 Tb13 C112 105.3(2) . . ?
O100 Tb13 C112 160.41(18) . . ?
O109 Tb13 C112 85.30(18) . . ?
O104 Tb13 C112 27.7(2) . . ?
O112 Tb13 C112 77.22(18) . . ?
O105 Tb13 C112 27.4(2) . . ?
O113 Tb13 C112 129.97(17) . . ?
O110 Tb13 C156 82.20(19) . . ?
O118 Tb13 C156 79.64(19) . . ?
O100 Tb13 C156 95.84(19) . . ?
O109 Tb13 C156 171.23(19) . . ?
O104 Tb13 C156 105.82(18) . . ?
O112 Tb13 C156 25.78(19) . . ?
O105 Tb13 C156 102.21(19) . . ?
O113 Tb13 C156 26.98(18) . . ?
C112 Tb13 C156 103.0(2) . . ?
O110 Tb13 Tb11 116.37(13) . . ?
O118 Tb13 Tb11 39.86(12) . . ?
O100 Tb13 Tb11 36.86(12) . . ?
O109 Tb13 Tb11 75.39(13) . . ?
O104 Tb13 Tb11 105.03(12) . . ?
O112 Tb13 Tb11 118.24(12) . . ?
O105 Tb13 Tb11 153.14(12) . . ?
O113 Tb13 Tb11 80.59(11) . . ?
C112 Tb13 Tb11 131.77(16) . . ?
C156 Tb13 Tb11 100.55(15) . . ?
O110 Tb13 Tb12 66.19(13) . . ?
O118 Tb13 Tb12 78.60(12) . . ?
O100 Tb13 Tb12 35.15(12) . . ?
O109 Tb13 Tb12 109.00(13) . . ?
O104 Tb13 Tb12 156.03(12) . . ?
O112 Tb13 Tb12 88.17(12) . . ?
O105 Tb13 Tb12 144.73(13) . . ?
O113 Tb13 Tb12 35.65(10) . . ?
C112 Tb13 Tb12 164.43(14) . . ?
C156 Tb13 Tb12 62.45(14) . . ?
Tb11 Tb13 Tb12 60.349(9) . . ?

_refine_diff_density_max         4.567
_refine_diff_density_min         -2.943
_refine_diff_density_rms         0.163

_shelxl_version_number           2013-4






# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         64 Note  
RESPONSE: There are already 26 reflections omitted due to very
large I(obs) versus I(calc) differences after SQUEEZE
was applied for data treatment - as these reflections were alerted by
checkcif. Before SQUEEZE some further reflections have been omitted
with even stronger I(obs) versus I(calc) differences.
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From Fe1             4.37 eA-3  
RESPONSE: This alert indicates the Fe1 atom much likely as being disordered.
While a disorder around Fe12 could be refined reliably trials to refine a 
(related) disorder around Fe1 did not succeed.
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: There are two O-H (hydroxy) ligands coordinated to each of the 
two crystallographically different Tb3(FcCOO)9 units. Due to the
steric bulkiness of the FcCOO ligands obviously their hydrogen donor
capability is shielded.
;
_vrf_PLAT972_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From Fe1            -2.93 eA-3  
RESPONSE: cf. comments made for _vrf_PLAT971_shelx
;
# end Validation Reply Form




