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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16jfes2
_audit_block_doi                 10.5517/ccv1fr1
_database_code_depnum_ccdc_archive 'CCDC 775953'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201002060 2011
_audit_update_record             
;
2010-05-04 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
#TrackingRef 'Fe7Dy4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H142 Dy4 Fe7 N11 O47'
_chemical_formula_weight         2942.91

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.6168(15)
_cell_length_b                   19.7236(7)
_cell_length_c                   30.5768(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.495(2)
_cell_angle_gamma                90.00
_cell_volume                     21416.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    70158
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      28.47

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11736
_exptl_absorpt_coefficient_mu    3.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean 6.667
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72035
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.10
_reflns_number_total             23603
_reflns_number_gt                19294
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Three lattice MeCN molecules were identified in the asymmetric unit, but
these were badly disordered and were treated using SQUEEZE. Electron
density corresponding to 70 e per Fe7Dy4 unit was found; calc. for 3 MeCN
66 e.
One tea ligand showed minor (86:14) disorder of the carbons bonded to the
nitrogen. The minor atom components were refined isotropically with
temperature factors related (SIMU) to the anisotropic temperature factor
of the adjacent major component atom.
One pivalate ligand showed twofold disorder of the methyl groups, which
were refined with equal (i.e. 50%) occupancy partial atoms, with
similarity (SADI) restraints applied to the C-Me bond lengths.
All O-H bond lengths were restrained to 0.92(4) Angstrom.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.102 0.750 -0.148 1546 278 ' '
2 0.602 0.250 -0.148 1546 278 ' '
_platon_squeeze_details          
;
A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0855P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23603
_refine_ls_number_parameters     1219
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.658832(6) 0.370531(11) 0.531444(9) 0.02484(6) Uani 1 1 d . . .
Dy2 Dy 0.703530(6) 0.197308(11) 0.607871(9) 0.02165(6) Uani 1 1 d . A .
Dy3 Dy 0.562191(6) 0.162181(11) 0.583921(9) 0.02142(6) Uani 1 1 d . . .
Dy4 Dy 0.630091(7) 0.287128(12) 0.694222(9) 0.02801(6) Uani 1 1 d . . .
Fe1 Fe 0.616204(17) 0.26584(3) 0.57033(3) 0.01967(13) Uani 1 1 d . . .
Fe2 Fe 0.638181(18) 0.08870(3) 0.57040(3) 0.02001(13) Uani 1 1 d . A .
Fe3 Fe 0.64185(2) 0.42106(4) 0.63616(3) 0.02963(16) Uani 1 1 d . . .
Fe4 Fe 0.613643(18) 0.21388(3) 0.47777(3) 0.02052(13) Uani 1 1 d . A .
Fe5 Fe 0.553524(19) 0.33856(4) 0.56071(3) 0.02559(15) Uani 1 1 d . . .
Fe6 Fe 0.564270(18) 0.36037(3) 0.45347(3) 0.02282(14) Uani 1 1 d . A .
Fe7 Fe 0.521951(18) 0.22454(3) 0.45748(3) 0.02154(13) Uani 1 1 d . . .
O1 O 0.60644(9) 0.30429(16) 0.50270(13) 0.0200(6) Uani 1 1 d . . .
O2 O 0.62885(9) 0.18235(16) 0.54726(13) 0.0208(6) Uani 1 1 d . . .
O3 O 0.56024(9) 0.25499(15) 0.53042(13) 0.0204(6) Uani 1 1 d . . .
O4 O 0.60996(9) 0.34454(17) 0.60609(14) 0.0261(7) Uani 1 1 d . . .
O5 O 0.67023(9) 0.29603(17) 0.60253(14) 0.0234(7) Uani 1 1 d D . .
H5 H 0.6825(16) 0.309(3) 0.6360(16) 0.028 Uiso 1 1 d D . .
O6 O 0.62318(9) 0.21179(17) 0.63146(13) 0.0220(6) Uani 1 1 d D . .
H6 H 0.6402(14) 0.181(3) 0.636(2) 0.026 Uiso 1 1 d D . .
O7 O 0.56380(10) 0.27228(18) 0.62060(14) 0.0256(7) Uani 1 1 d D . .
H7 H 0.5481(15) 0.275(3) 0.631(2) 0.031 Uiso 1 1 d D . .
N1 N 0.65507(11) -0.0058(2) 0.61858(17) 0.0260(8) Uani 1 1 d D . .
C1A C 0.67180(18) 0.0199(3) 0.6738(2) 0.0313(13) Uani 0.86 1 d PDU A 1
H1A1 H 0.6871 -0.0163 0.7002 0.038 Uiso 0.86 1 calc PR A 1
H1A2 H 0.6515 0.0326 0.6775 0.038 Uiso 0.86 1 calc PR A 1
C1B C 0.6937(6) 0.0100(11) 0.6680(11) 0.033(7) Uiso 0.14 1 d PDU A 2
H1B1 H 0.6995 -0.0206 0.6976 0.039 Uiso 0.14 1 calc PR A 2
H1B2 H 0.7127 0.0018 0.6605 0.039 Uiso 0.14 1 calc PR A 2
C2 C 0.69645(14) 0.0810(3) 0.6851(2) 0.0321(11) Uani 1 1 d D . .
H2A H 0.7054 0.1006 0.7204 0.038 Uiso 0.86 1 calc PR A 1
H2B H 0.7187 0.0669 0.6863 0.038 Uiso 0.86 1 calc PR A 1
H2C H 0.6882 0.0828 0.7091 0.038 Uiso 0.14 1 calc PR A 2
H2D H 0.7233 0.0943 0.7067 0.038 Uiso 0.14 1 calc PR A 2
O8 O 0.67556(9) 0.13094(17) 0.64392(13) 0.0232(7) Uani 1 1 d . A .
C3A C 0.61750(16) -0.0396(3) 0.5942(3) 0.0291(12) Uani 0.86 1 d PDU A 1
H3A1 H 0.6202 -0.0775 0.6174 0.035 Uiso 0.86 1 calc PR A 1
H3A2 H 0.6084 -0.0583 0.5585 0.035 Uiso 0.86 1 calc PR A 1
C3B C 0.6287(5) -0.0123(19) 0.6342(10) 0.032(7) Uiso 0.14 1 d PDU A 2
H3B1 H 0.6378 0.0156 0.6665 0.038 Uiso 0.14 1 calc PR A 2
H3B2 H 0.6277 -0.0601 0.6432 0.038 Uiso 0.14 1 calc PR A 2
C4 C 0.58943(15) 0.0109(3) 0.5884(2) 0.0307(11) Uani 1 1 d D . .
H4A H 0.5637 -0.0040 0.5593 0.037 Uiso 0.86 1 calc PR A 1
H4B H 0.5912 0.0124 0.6222 0.037 Uiso 0.86 1 calc PR A 1
H4C H 0.5786 -0.0195 0.5569 0.037 Uiso 0.14 1 calc PR A 2
H4D H 0.5723 0.0124 0.5998 0.037 Uiso 0.14 1 calc PR A 2
O9 O 0.59577(9) 0.07723(16) 0.57646(14) 0.0232(7) Uani 1 1 d . A .
C5A C 0.67985(18) -0.0504(3) 0.6130(3) 0.0310(13) Uani 0.86 1 d PDU A 1
H5A1 H 0.7054 -0.0306 0.6345 0.037 Uiso 0.86 1 calc PR A 1
H5A2 H 0.6709 -0.0493 0.5749 0.037 Uiso 0.86 1 calc PR A 1
C5B C 0.6575(12) -0.0668(13) 0.5918(9) 0.041(9) Uiso 0.14 1 d PDU A 2
H5B1 H 0.6666 -0.0521 0.5703 0.049 Uiso 0.14 1 calc PR A 2
H5B2 H 0.6318 -0.0851 0.5665 0.049 Uiso 0.14 1 calc PR A 2
C6 C 0.68323(19) -0.1250(3) 0.6294(3) 0.0433(14) Uani 1 1 d D . .
H6A H 0.6579 -0.1459 0.6090 0.052 Uiso 0.86 1 calc PR A 1
H6B H 0.6987 -0.1497 0.6205 0.052 Uiso 0.86 1 calc PR A 1
H6C H 0.6685 -0.1671 0.6131 0.052 Uiso 0.14 1 calc PR A 2
H6D H 0.7043 -0.1273 0.6257 0.052 Uiso 0.14 1 calc PR A 2
O10 O 0.70005(14) -0.1309(2) 0.6853(2) 0.0543(13) Uani 1 1 d D A .
H10 H 0.689(3) -0.167(4) 0.695(4) 0.082 Uiso 1 1 d D . .
N2 N 0.68423(14) 0.4970(3) 0.6924(2) 0.0444(13) Uani 1 1 d . . .
C7 C 0.70764(18) 0.5090(3) 0.6728(3) 0.0518(18) Uani 1 1 d . . .
H7A H 0.7282 0.4752 0.6887 0.062 Uiso 1 1 calc R . .
H7B H 0.7190 0.5548 0.6838 0.062 Uiso 1 1 calc R . .
C8 C 0.68346(18) 0.5033(3) 0.6119(3) 0.0458(15) Uani 1 1 d . . .
H8A H 0.6660 0.5424 0.5958 0.055 Uiso 1 1 calc R . .
H8B H 0.6997 0.5041 0.5991 0.055 Uiso 1 1 calc R . .
O11 O 0.66245(10) 0.44149(19) 0.59569(17) 0.0348(9) Uani 1 1 d . . .
C9 C 0.7043(2) 0.4650(4) 0.7466(3) 0.058(2) Uani 1 1 d . . .
H9A H 0.6896 0.4715 0.7616 0.069 Uiso 1 1 calc R . .
H9B H 0.7292 0.4865 0.7712 0.069 Uiso 1 1 calc R . .
C10 C 0.70894(18) 0.3904(3) 0.7412(3) 0.0537(19) Uani 1 1 d . . .
H10A H 0.7273 0.3837 0.7326 0.064 Uiso 1 1 calc R . .
H10B H 0.7184 0.3669 0.7755 0.064 Uiso 1 1 calc R . .
O12 O 0.67310(11) 0.3635(2) 0.69922(16) 0.0380(9) Uani 1 1 d . . .
C11 C 0.66253(19) 0.5579(3) 0.6882(3) 0.0478(16) Uani 1 1 d . . .
H11A H 0.6582 0.5880 0.6592 0.057 Uiso 1 1 calc R . .
H11B H 0.6768 0.5835 0.7224 0.057 Uiso 1 1 calc R . .
C12 C 0.62489(19) 0.5346(3) 0.6759(3) 0.0464(15) Uani 1 1 d . . .
H12A H 0.6288 0.5132 0.7081 0.056 Uiso 1 1 calc R . .
H12B H 0.6078 0.5739 0.6655 0.056 Uiso 1 1 calc R . .
O13 O 0.60872(11) 0.4868(2) 0.63281(17) 0.0389(9) Uani 1 1 d . . .
N3 N 0.52858(11) 0.4472(2) 0.40951(18) 0.0295(9) Uani 1 1 d . . .
C13 C 0.49326(14) 0.4148(3) 0.3642(2) 0.0339(12) Uani 1 1 d . . .
H13A H 0.4969 0.3972 0.3372 0.041 Uiso 1 1 calc R . .
H13B H 0.4725 0.4483 0.3465 0.041 Uiso 1 1 calc R . .
C14 C 0.48360(13) 0.3565(3) 0.3874(2) 0.0326(12) Uani 1 1 d . . .
H14A H 0.4783 0.3746 0.4126 0.039 Uiso 1 1 calc R . .
H14B H 0.4608 0.3325 0.3581 0.039 Uiso 1 1 calc R . .
O14 O 0.51482(9) 0.31031(17) 0.41513(14) 0.0259(7) Uani 1 1 d . . .
C15 C 0.52224(15) 0.4871(3) 0.4447(2) 0.0337(12) Uani 1 1 d . . .
H15A H 0.4963 0.4793 0.4338 0.040 Uiso 1 1 calc R . .
H15B H 0.5250 0.5360 0.4404 0.040 Uiso 1 1 calc R . .
C16 C 0.55028(15) 0.4670(3) 0.5036(2) 0.0323(11) Uani 1 1 d . . .
H16A H 0.5753 0.4869 0.5181 0.039 Uiso 1 1 calc R . .
H16B H 0.5416 0.4838 0.5252 0.039 Uiso 1 1 calc R . .
O15 O 0.55256(10) 0.39441(18) 0.50579(15) 0.0284(7) Uani 1 1 d . . .
C17 C 0.54978(15) 0.4858(3) 0.3933(2) 0.0342(12) Uani 1 1 d . . .
H17A H 0.5388 0.5317 0.3807 0.041 Uiso 1 1 calc R . .
H17B H 0.5484 0.4621 0.3636 0.041 Uiso 1 1 calc R . .
C18 C 0.59110(14) 0.4911(3) 0.4426(2) 0.0357(13) Uani 1 1 d . . .
H18A H 0.6073 0.5030 0.4307 0.043 Uiso 1 1 calc R . .
H18B H 0.5935 0.5276 0.4666 0.043 Uiso 1 1 calc R . .
O16 O 0.60338(9) 0.42876(17) 0.47103(15) 0.0294(8) Uani 1 1 d . . .
N4 N 0.48319(11) 0.1564(2) 0.38676(16) 0.0253(8) Uani 1 1 d . . .
C19 C 0.50713(14) 0.1294(3) 0.3705(2) 0.0308(11) Uani 1 1 d . . .
H19A H 0.4912 0.1186 0.3317 0.037 Uiso 1 1 calc R . .
H19B H 0.5198 0.0872 0.3906 0.037 Uiso 1 1 calc R . .
C20 C 0.53635(13) 0.1819(3) 0.38227(19) 0.0276(10) Uani 1 1 d . . .
H20A H 0.5531 0.1636 0.3732 0.033 Uiso 1 1 calc R . .
H20B H 0.5239 0.2231 0.3604 0.033 Uiso 1 1 calc R . .
O17 O 0.55760(9) 0.19813(17) 0.43791(13) 0.0243(7) Uani 1 1 d . . .
C21 C 0.47259(14) 0.1018(2) 0.4095(2) 0.0275(10) Uani 1 1 d . . .
H21A H 0.4629 0.0619 0.3854 0.033 Uiso 1 1 calc R . .
H21B H 0.4525 0.1183 0.4127 0.033 Uiso 1 1 calc R . .
C22 C 0.50689(15) 0.0821(2) 0.4642(2) 0.0290(11) Uani 1 1 d . . .
H22A H 0.4995 0.0519 0.4825 0.035 Uiso 1 1 calc R . .
H22B H 0.5250 0.0575 0.4605 0.035 Uiso 1 1 calc R . .
O18 O 0.52377(9) 0.14189(17) 0.49491(13) 0.0239(7) Uani 1 1 d . . .
C23 C 0.44967(14) 0.1932(3) 0.3414(2) 0.0315(11) Uani 1 1 d . . .
H23A H 0.4585 0.2256 0.3262 0.038 Uiso 1 1 calc R . .
H23B H 0.4385 0.2201 0.3562 0.038 Uiso 1 1 calc R . .
C24 C 0.41879(16) 0.1498(3) 0.2958(2) 0.0403(13) Uani 1 1 d . . .
H24A H 0.4028 0.1790 0.2638 0.048 Uiso 1 1 calc R . .
H24B H 0.4306 0.1152 0.2865 0.048 Uiso 1 1 calc R . .
O19 O 0.39543(11) 0.1165(2) 0.30752(19) 0.0458(11) Uani 1 1 d D . .
H19 H 0.3776(19) 0.147(4) 0.298(4) 0.069 Uiso 1 1 d D . .
N5 N 0.73495(11) 0.1589(2) 0.56226(19) 0.0295(9) Uani 1 1 d . . .
C25 C 0.72715(14) 0.2135(3) 0.5234(2) 0.0324(11) Uani 1 1 d . . .
H25A H 0.7354 0.1983 0.5009 0.039 Uiso 1 1 calc R . .
H25B H 0.7419 0.2544 0.5434 0.039 Uiso 1 1 calc R . .
C26 C 0.68566(14) 0.2316(3) 0.4874(2) 0.0296(11) Uani 1 1 d . . .
H26A H 0.6822 0.2717 0.4654 0.036 Uiso 1 1 calc R . .
H26B H 0.6715 0.1934 0.4625 0.036 Uiso 1 1 calc R . .
O20 O 0.67024(9) 0.24634(18) 0.51735(13) 0.0245(7) Uani 1 1 d . . .
C27 C 0.71885(15) 0.0940(3) 0.5328(2) 0.0313(11) Uani 1 1 d . . .
H27A H 0.7386 0.0685 0.5332 0.038 Uiso 1 1 calc R . .
H27B H 0.6982 0.1038 0.4949 0.038 Uiso 1 1 calc R . .
C28 C 0.70389(15) 0.0507(3) 0.5571(2) 0.0287(10) Uani 1 1 d . A .
H28A H 0.6862 0.0165 0.5306 0.034 Uiso 1 1 calc R . .
H28B H 0.7250 0.0264 0.5889 0.034 Uiso 1 1 calc R . .
O21 O 0.68525(9) 0.09153(17) 0.57251(15) 0.0250(7) Uani 1 1 d . . .
C29 C 0.77648(15) 0.1536(3) 0.6028(2) 0.0365(12) Uani 1 1 d . . .
H29A H 0.7874 0.1996 0.6142 0.044 Uiso 1 1 calc R . .
H29B H 0.7878 0.1310 0.5863 0.044 Uiso 1 1 calc R . .
C30 C 0.78603(16) 0.1132(3) 0.6518(2) 0.0372(12) Uani 1 1 d . A .
H30A H 0.7805 0.0646 0.6424 0.045 Uiso 1 1 calc R . .
H30B H 0.8132 0.1178 0.6809 0.045 Uiso 1 1 calc R . .
O22 O 0.76418(10) 0.1380(2) 0.66999(15) 0.0313(8) Uani 1 1 d D . .
H22 H 0.7794(16) 0.174(3) 0.689(2) 0.038 Uiso 1 1 d D . .
O23 O 0.61288(10) 0.04220(18) 0.49786(14) 0.0270(7) Uani 1 1 d . . .
O24 O 0.61863(10) 0.12249(18) 0.45109(14) 0.0273(7) Uani 1 1 d . . .
C31 C 0.61413(13) 0.0614(2) 0.4597(2) 0.0247(9) Uani 1 1 d . A .
C32 C 0.60890(16) 0.0072(3) 0.4192(2) 0.0337(12) Uani 1 1 d . . .
C33 C 0.5677(2) 0.0101(4) 0.3701(3) 0.0488(16) Uani 1 1 d . A .
H33A H 0.5511 -0.0007 0.3810 0.073 Uiso 1 1 calc R . .
H33B H 0.5636 -0.0228 0.3432 0.073 Uiso 1 1 calc R . .
H33C H 0.5619 0.0558 0.3545 0.073 Uiso 1 1 calc R . .
C34 C 0.6354(2) 0.0236(4) 0.4026(3) 0.0556(19) Uani 1 1 d . A .
H34A H 0.6322 -0.0106 0.3770 0.083 Uiso 1 1 calc R . .
H34B H 0.6615 0.0233 0.4345 0.083 Uiso 1 1 calc R . .
H34C H 0.6292 0.0685 0.3858 0.083 Uiso 1 1 calc R . .
C35 C 0.6168(2) -0.0638(3) 0.4429(3) 0.0441(14) Uani 1 1 d . A .
H35A H 0.5998 -0.0738 0.4532 0.066 Uiso 1 1 calc R . .
H35B H 0.6430 -0.0665 0.4746 0.066 Uiso 1 1 calc R . .
H35C H 0.6128 -0.0968 0.4160 0.066 Uiso 1 1 calc R . .
O25 O 0.60604(9) 0.25543(18) 0.41149(14) 0.0261(7) Uani 1 1 d . . .
O26 O 0.56383(10) 0.33792(19) 0.38595(15) 0.0299(8) Uani 1 1 d . . .
C36 C 0.58403(13) 0.3007(3) 0.3791(2) 0.0267(10) Uani 1 1 d . A .
C37 C 0.58115(14) 0.3075(3) 0.3267(2) 0.0348(12) Uani 1 1 d D . .
C38A C 0.6205(3) 0.3196(8) 0.3408(5) 0.041(3) Uiso 0.50 1 d PD A 1
H38A H 0.6372 0.2827 0.3637 0.061 Uiso 0.50 1 calc PR A 1
H38B H 0.6303 0.3628 0.3599 0.061 Uiso 0.50 1 calc PR A 1
H38C H 0.6192 0.3211 0.3077 0.061 Uiso 0.50 1 calc PR A 1
C39A C 0.5551(4) 0.3633(7) 0.2903(6) 0.047(3) Uiso 0.50 1 d PD A 1
H39A H 0.5546 0.3646 0.2578 0.070 Uiso 0.50 1 calc PR A 1
H39B H 0.5641 0.4068 0.3090 0.070 Uiso 0.50 1 calc PR A 1
H39C H 0.5297 0.3546 0.2803 0.070 Uiso 0.50 1 calc PR A 1
C40A C 0.5654(4) 0.2383(6) 0.2963(6) 0.048(3) Uiso 0.50 1 d PD A 1
H40A H 0.5818 0.2013 0.3196 0.072 Uiso 0.50 1 calc PR A 1
H40B H 0.5645 0.2392 0.2635 0.072 Uiso 0.50 1 calc PR A 1
H40C H 0.5399 0.2311 0.2867 0.072 Uiso 0.50 1 calc PR A 1
C38B C 0.6182(3) 0.2907(8) 0.3357(5) 0.040(3) Uiso 0.50 1 d PD A 2
H38D H 0.6375 0.3230 0.3612 0.060 Uiso 0.50 1 calc PR A 2
H38E H 0.6154 0.2936 0.3015 0.060 Uiso 0.50 1 calc PR A 2
H38F H 0.6259 0.2447 0.3501 0.060 Uiso 0.50 1 calc PR A 2
C39B C 0.5695(5) 0.3821(7) 0.3062(7) 0.056(4) Uiso 0.50 1 d PD A 2
H39D H 0.5895 0.4131 0.3322 0.084 Uiso 0.50 1 calc PR A 2
H39E H 0.5461 0.3933 0.3022 0.084 Uiso 0.50 1 calc PR A 2
H39F H 0.5657 0.3867 0.2714 0.084 Uiso 0.50 1 calc PR A 2
C40B C 0.5501(4) 0.2595(8) 0.2864(6) 0.055(4) Uiso 0.50 1 d PD A 2
H40D H 0.5265 0.2718 0.2816 0.083 Uiso 0.50 1 calc PR A 2
H40E H 0.5569 0.2129 0.2998 0.083 Uiso 0.50 1 calc PR A 2
H40F H 0.5467 0.2630 0.2519 0.083 Uiso 0.50 1 calc PR A 2
O27 O 0.49759(10) 0.32606(19) 0.52243(16) 0.0312(8) Uani 1 1 d . . .
O28 O 0.47560(10) 0.25417(18) 0.45368(15) 0.0296(8) Uani 1 1 d . . .
C41 C 0.47208(14) 0.2897(3) 0.4850(2) 0.0294(11) Uani 1 1 d . . .
C42 C 0.43309(16) 0.2909(3) 0.4749(3) 0.0408(14) Uani 1 1 d . . .
C43 C 0.41574(18) 0.2204(3) 0.4597(3) 0.0490(17) Uani 1 1 d . . .
H43A H 0.3911 0.2215 0.4537 0.074 Uiso 1 1 calc R . .
H43B H 0.4323 0.1886 0.4888 0.074 Uiso 1 1 calc R . .
H43C H 0.4127 0.2056 0.4268 0.074 Uiso 1 1 calc R . .
C44 C 0.4370(2) 0.3137(5) 0.5262(4) 0.070(3) Uani 1 1 d . . .
H44A H 0.4122 0.3142 0.5195 0.105 Uiso 1 1 calc R . .
H44B H 0.4479 0.3594 0.5362 0.105 Uiso 1 1 calc R . .
H44C H 0.4535 0.2821 0.5555 0.105 Uiso 1 1 calc R . .
C45 C 0.4089(2) 0.3403(5) 0.4294(4) 0.078(3) Uani 1 1 d . . .
H45A H 0.3838 0.3427 0.4218 0.117 Uiso 1 1 calc R . .
H45B H 0.4067 0.3249 0.3972 0.117 Uiso 1 1 calc R . .
H45C H 0.4206 0.3853 0.4396 0.117 Uiso 1 1 calc R . .
O29 O 0.72185(10) 0.3734(2) 0.58471(18) 0.0407(10) Uani 1 1 d . . .
O30 O 0.75078(10) 0.28078(18) 0.63311(15) 0.0292(8) Uani 1 1 d . . .
C46 C 0.75110(14) 0.3410(3) 0.6194(2) 0.0280(10) Uani 1 1 d . A .
C47 C 0.78865(14) 0.3790(3) 0.6471(2) 0.0320(11) Uani 1 1 d . . .
C48 C 0.81980(16) 0.3319(3) 0.6569(3) 0.0459(15) Uani 1 1 d . A .
H48A H 0.8222 0.2936 0.6791 0.069 Uiso 1 1 calc R . .
H48B H 0.8437 0.3569 0.6755 0.069 Uiso 1 1 calc R . .
H48C H 0.8135 0.3151 0.6224 0.069 Uiso 1 1 calc R . .
C49 C 0.79787(17) 0.4042(4) 0.7008(3) 0.0538(18) Uani 1 1 d . A .
H49A H 0.8005 0.3653 0.7227 0.081 Uiso 1 1 calc R . .
H49B H 0.7775 0.4337 0.6943 0.081 Uiso 1 1 calc R . .
H49C H 0.8215 0.4297 0.7198 0.081 Uiso 1 1 calc R . .
C50 C 0.78463(18) 0.4388(4) 0.6123(3) 0.0509(17) Uani 1 1 d . A .
H50A H 0.7788 0.4219 0.5781 0.076 Uiso 1 1 calc R . .
H50B H 0.8083 0.4644 0.6311 0.076 Uiso 1 1 calc R . .
H50C H 0.7642 0.4684 0.6054 0.076 Uiso 1 1 calc R . .
O31 O 0.58670(12) 0.1213(2) 0.66780(15) 0.0361(9) Uani 1 1 d . . .
O32 O 0.61097(13) 0.2053(2) 0.72774(17) 0.0404(9) Uani 1 1 d . . .
C51 C 0.59794(17) 0.1459(3) 0.7130(2) 0.0381(13) Uani 1 1 d . . .
C52 C 0.5946(3) 0.0992(4) 0.7504(3) 0.060(2) Uani 1 1 d . . .
C53 C 0.6043(4) 0.1367(4) 0.7995(4) 0.083(3) Uani 1 1 d . . .
H53A H 0.6302 0.1537 0.8189 0.124 Uiso 1 1 calc R . .
H53B H 0.6022 0.1061 0.8228 0.124 Uiso 1 1 calc R . .
H53C H 0.5870 0.1750 0.7889 0.124 Uiso 1 1 calc R . .
C54 C 0.6198(3) 0.0375(4) 0.7636(3) 0.072(3) Uani 1 1 d . . .
H54A H 0.6461 0.0520 0.7839 0.108 Uiso 1 1 calc R . .
H54B H 0.6127 0.0156 0.7302 0.108 Uiso 1 1 calc R . .
H54C H 0.6166 0.0053 0.7851 0.108 Uiso 1 1 calc R . .
C55 C 0.5532(3) 0.0716(6) 0.7182(4) 0.085(3) Uani 1 1 d . . .
H55A H 0.5505 0.0417 0.7414 0.128 Uiso 1 1 calc R . .
H55B H 0.5476 0.0461 0.6869 0.128 Uiso 1 1 calc R . .
H55C H 0.5357 0.1097 0.7064 0.128 Uiso 1 1 calc R . .
O33 O 0.68810(11) 0.2190(2) 0.74197(15) 0.0353(9) Uani 1 1 d . . .
O34 O 0.67878(13) 0.2850(2) 0.79083(17) 0.0452(11) Uani 1 1 d . . .
C56 C 0.69806(17) 0.2400(3) 0.7881(2) 0.0393(13) Uani 1 1 d . . .
C57 C 0.7317(2) 0.2082(4) 0.8375(3) 0.0537(18) Uani 1 1 d . . .
C58 C 0.7651(2) 0.2048(5) 0.8332(4) 0.068(2) Uani 1 1 d . . .
H58A H 0.7578 0.1790 0.8011 0.103 Uiso 1 1 calc R . .
H58B H 0.7864 0.1824 0.8651 0.103 Uiso 1 1 calc R . .
H58C H 0.7724 0.2509 0.8306 0.103 Uiso 1 1 calc R . .
C59 C 0.7208(3) 0.1336(5) 0.8419(4) 0.076(3) Uani 1 1 d . . .
H59A H 0.7132 0.1081 0.8096 0.115 Uiso 1 1 calc R . .
H59B H 0.6998 0.1349 0.8454 0.115 Uiso 1 1 calc R . .
H59C H 0.7425 0.1115 0.8735 0.115 Uiso 1 1 calc R . .
C60 C 0.7438(3) 0.2481(6) 0.8889(3) 0.082(3) Uani 1 1 d . . .
H60A H 0.7506 0.2945 0.8862 0.123 Uiso 1 1 calc R . .
H60B H 0.7657 0.2258 0.9203 0.123 Uiso 1 1 calc R . .
H60C H 0.7230 0.2491 0.8925 0.123 Uiso 1 1 calc R . .
O35 O 0.60676(13) 0.3708(2) 0.71664(18) 0.0447(11) Uani 1 1 d . . .
O36 O 0.54802(19) 0.4026(4) 0.6805(3) 0.086(2) Uani 1 1 d . . .
C61 C 0.5808(2) 0.3926(4) 0.7201(3) 0.058(2) Uani 1 1 d . . .
C62 C 0.5923(3) 0.4084(5) 0.7774(4) 0.081(3) Uani 1 1 d . . .
C63 C 0.5578(4) 0.4337(6) 0.7743(5) 0.101(4) Uani 1 1 d . . .
H63A H 0.5392 0.3971 0.7612 0.152 Uiso 1 1 calc R . .
H63B H 0.5466 0.4724 0.7497 0.152 Uiso 1 1 calc R . .
H63C H 0.5655 0.4478 0.8101 0.152 Uiso 1 1 calc R . .
C64 C 0.6094(5) 0.3439(7) 0.8119(5) 0.121(6) Uani 1 1 d . . .
H64A H 0.5903 0.3081 0.7971 0.181 Uiso 1 1 calc R . .
H64B H 0.6182 0.3538 0.8489 0.181 Uiso 1 1 calc R . .
H64C H 0.6307 0.3287 0.8117 0.181 Uiso 1 1 calc R . .
C65 C 0.6212(4) 0.4678(8) 0.7990(5) 0.121(5) Uani 1 1 d . . .
H65A H 0.6294 0.4797 0.8355 0.182 Uiso 1 1 calc R . .
H65B H 0.6093 0.5073 0.7755 0.182 Uiso 1 1 calc R . .
H65C H 0.6430 0.4537 0.7997 0.182 Uiso 1 1 calc R . .
N6 N 0.67841(17) 0.4469(3) 0.4701(3) 0.0502(14) Uani 1 1 d . . .
O37 O 0.67788(11) 0.4762(2) 0.5061(2) 0.0437(11) Uani 1 1 d . . .
O38 O 0.66833(14) 0.3846(2) 0.4616(2) 0.0486(11) Uani 1 1 d . . .
O39 O 0.6872(2) 0.4753(3) 0.4427(3) 0.086(2) Uani 1 1 d . . .
N7 N 0.49681(14) 0.1093(3) 0.5754(3) 0.0430(12) Uani 1 1 d . . .
O40 O 0.51909(11) 0.06976(19) 0.57445(17) 0.0345(8) Uani 1 1 d . . .
O41 O 0.50533(12) 0.1733(2) 0.5802(2) 0.0409(10) Uani 1 1 d . . .
O42 O 0.46932(17) 0.0899(3) 0.5724(3) 0.083(2) Uani 1 1 d . . .
O43 O 0.54866(10) 0.41875(19) 0.59691(16) 0.0322(8) Uani 1 1 d D . .
H431 H 0.5708(14) 0.442(3) 0.608(3) 0.048 Uiso 1 1 d D . .
H432 H 0.546(2) 0.412(4) 0.625(2) 0.048 Uiso 1 1 d D . .
O44 O 0.72864(10) 0.2364(2) 0.69905(15) 0.0341(8) Uani 1 1 d D . .
H441 H 0.719(2) 0.227(4) 0.718(3) 0.051 Uiso 1 1 d D . .
H442 H 0.7531(12) 0.253(4) 0.720(3) 0.051 Uiso 1 1 d D . .
N71 N 0.83866(14) 0.2348(3) 0.7809(2) 0.0390(11) Uani 1 1 d . . .
O71 O 0.80567(12) 0.2156(3) 0.7608(2) 0.0507(12) Uani 1 1 d . . .
O72 O 0.85139(15) 0.2837(3) 0.8130(2) 0.0580(13) Uani 1 1 d . . .
O73 O 0.85883(15) 0.2056(3) 0.7708(3) 0.0612(14) Uani 1 1 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
Dy1 O29 2.239(3) . ?
Dy1 O1 2.317(3) . ?
Dy1 O16 2.322(3) . ?
Dy1 O11 2.342(4) . ?
Dy1 O38 2.417(5) . ?
Dy1 O5 2.424(4) . ?
Dy1 O37 2.527(4) . ?
Dy1 O20 2.585(4) . ?
Dy2 O21 2.271(3) . ?
Dy2 O5 2.377(3) . ?
Dy2 O30 2.389(4) . ?
Dy2 O8 2.445(3) . ?
Dy2 O44 2.454(4) . ?
Dy2 O20 2.457(3) . ?
Dy2 O22 2.478(4) . ?
Dy2 N5 2.572(5) . ?
Dy2 O2 2.669(3) . ?
Dy3 O18 2.254(3) . ?
Dy3 O31 2.277(4) . ?
Dy3 O9 2.322(3) . ?
Dy3 O6 2.378(3) . ?
Dy3 O3 2.423(3) . ?
Dy3 O41 2.425(4) . ?
Dy3 O7 2.426(3) . ?
Dy3 O40 2.512(4) . ?
Dy4 O35 2.245(4) . ?
Dy4 O6 2.304(3) . ?
Dy4 O32 2.312(4) . ?
Dy4 O12 2.341(4) . ?
Dy4 O34 2.440(4) . ?
Dy4 O7 2.440(3) . ?
Dy4 O33 2.460(4) . ?
Dy4 O4 2.563(4) . ?
Fe1 O2 1.991(3) . ?
Fe1 O1 2.003(3) . ?
Fe1 O4 2.006(4) . ?
Fe1 O3 2.008(3) . ?
Fe1 O6 2.015(3) . ?
Fe1 O5 2.045(3) . ?
Fe2 O2 1.935(3) . ?
Fe2 O9 1.976(3) . ?
Fe2 O21 2.017(3) . ?
Fe2 O23 2.034(3) . ?
Fe2 O8 2.037(3) . ?
Fe2 N1 2.220(4) . ?
Fe3 O4 1.890(3) . ?
Fe3 O13 1.900(4) . ?
Fe3 O11 1.947(4) . ?
Fe3 O12 1.952(4) . ?
Fe3 N2 2.219(5) . ?
Fe4 O2 1.925(3) . ?
Fe4 O17 2.024(3) . ?
Fe4 O25 2.027(3) . ?
Fe4 O1 2.034(3) . ?
Fe4 O24 2.042(4) . ?
Fe4 O20 2.121(3) . ?
Fe5 O15 1.988(4) . ?
Fe5 O3 1.994(3) . ?
Fe5 O4 2.008(3) . ?
Fe5 O43 2.011(4) . ?
Fe5 O27 2.017(4) . ?
Fe5 O7 2.076(4) . ?
Fe6 O1 1.912(3) . ?
Fe6 O16 1.989(4) . ?
Fe6 O14 2.016(3) . ?
Fe6 O15 2.054(4) . ?
Fe6 O26 2.101(4) . ?
Fe6 N3 2.176(4) . ?
Fe7 O3 1.949(3) . ?
Fe7 O18 1.967(3) . ?
Fe7 O17 2.032(4) . ?
Fe7 O14 2.041(3) . ?
Fe7 O28 2.042(4) . ?
Fe7 N4 2.257(4) . ?
O5 H5 0.87(3) . ?
O6 H6 0.90(3) . ?
O7 H7 0.92(4) . ?
N1 C5A 1.479(6) . ?
N1 C1A 1.487(7) . ?
N1 C3B 1.487(16) . ?
N1 C5B 1.492(16) . ?
N1 C3A 1.505(6) . ?
N1 C1B 1.506(15) . ?
C1A C2 1.516(8) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C1B C2 1.474(19) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2 O8 1.432(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3A C4 1.507(8) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C3B C4 1.522(19) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4 O9 1.427(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5A C6 1.533(8) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C5B C6 1.55(2) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6 O10 1.418(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
O10 H10 0.98(4) . ?
N2 C7 1.471(10) . ?
N2 C11 1.489(8) . ?
N2 C9 1.492(9) . ?
C7 C8 1.521(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O11 1.430(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.507(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O12 1.429(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.527(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.430(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N3 C15 1.483(8) . ?
N3 C17 1.488(7) . ?
N3 C13 1.491(6) . ?
C13 C14 1.532(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O14 1.436(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O15 1.434(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.541(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O16 1.419(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N4 C19 1.491(7) . ?
N4 C21 1.493(6) . ?
N4 C23 1.495(6) . ?
C19 C20 1.514(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O17 1.423(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.511(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O18 1.418(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O19 1.423(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O19 H19 0.90(4) . ?
N5 C27 1.488(7) . ?
N5 C25 1.489(7) . ?
N5 C29 1.490(6) . ?
C25 C26 1.517(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O20 1.447(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.508(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O21 1.405(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.525(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O22 1.440(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O22 H22 0.92(4) . ?
O23 C31 1.257(6) . ?
O24 C31 1.273(6) . ?
C31 C32 1.548(7) . ?
C32 C35 1.520(9) . ?
C32 C33 1.536(9) . ?
C32 C34 1.540(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O25 C36 1.263(6) . ?
O26 C36 1.255(7) . ?
C36 C37 1.539(7) . ?
C37 C39A 1.507(11) . ?
C37 C38B 1.512(11) . ?
C37 C40B 1.519(12) . ?
C37 C38A 1.526(11) . ?
C37 C39B 1.564(12) . ?
C37 C40A 1.568(11) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
O27 C41 1.259(6) . ?
O28 C41 1.266(7) . ?
C41 C42 1.542(7) . ?
C42 C45 1.516(10) . ?
C42 C43 1.521(8) . ?
C42 C44 1.542(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O29 C46 1.261(6) . ?
O30 C46 1.262(6) . ?
C46 C47 1.533(7) . ?
C47 C48 1.525(8) . ?
C47 C50 1.528(9) . ?
C47 C49 1.529(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O31 C51 1.263(7) . ?
O32 C51 1.265(8) . ?
C51 C52 1.541(9) . ?
C52 C53 1.498(10) . ?
C52 C54 1.528(11) . ?
C52 C55 1.567(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O33 C56 1.281(7) . ?
O34 C56 1.258(8) . ?
C56 C57 1.501(9) . ?
C57 C58 1.537(12) . ?
C57 C60 1.550(11) . ?
C57 C59 1.577(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O35 C61 1.273(9) . ?
O36 C61 1.241(10) . ?
C61 C62 1.548(11) . ?
C62 C63 1.537(15) . ?
C62 C64 1.541(14) . ?
C62 C65 1.559(18) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N6 O39 1.239(8) . ?
N6 O37 1.255(8) . ?
N6 O38 1.279(8) . ?
N7 O42 1.210(7) . ?
N7 O40 1.260(6) . ?
N7 O41 1.299(6) . ?
O43 H431 0.94(4) . ?
O43 H432 0.95(4) . ?
O44 H441 0.91(4) . ?
O44 H442 0.93(4) . ?
N71 O73 1.230(7) . ?
N71 O71 1.251(7) . ?
N71 O72 1.252(7) . ?

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
O29 Dy1 O1 144.50(13) . . ?
O29 Dy1 O16 146.90(13) . . ?
O1 Dy1 O16 68.59(11) . . ?
O29 Dy1 O11 85.30(16) . . ?
O1 Dy1 O11 103.09(12) . . ?
O16 Dy1 O11 84.46(14) . . ?
O29 Dy1 O38 82.65(17) . . ?
O1 Dy1 O38 111.53(15) . . ?
O16 Dy1 O38 82.75(15) . . ?
O11 Dy1 O38 135.25(15) . . ?
O29 Dy1 O5 80.62(13) . . ?
O1 Dy1 O5 69.02(11) . . ?
O16 Dy1 O5 126.14(12) . . ?
O11 Dy1 O5 74.41(13) . . ?
O38 Dy1 O5 144.21(14) . . ?
O29 Dy1 O37 73.66(14) . . ?
O1 Dy1 O37 140.92(12) . . ?
O16 Dy1 O37 73.98(13) . . ?
O11 Dy1 O37 83.73(16) . . ?
O38 Dy1 O37 51.53(17) . . ?
O5 Dy1 O37 147.41(13) . . ?
O29 Dy1 O20 82.62(13) . . ?
O1 Dy1 O20 69.23(11) . . ?
O16 Dy1 O20 123.26(12) . . ?
O11 Dy1 O20 141.31(12) . . ?
O38 Dy1 O20 79.23(14) . . ?
O5 Dy1 O20 67.42(11) . . ?
O37 Dy1 O20 126.93(14) . . ?
O21 Dy2 O5 133.48(11) . . ?
O21 Dy2 O30 141.79(12) . . ?
O5 Dy2 O30 80.54(12) . . ?
O21 Dy2 O8 66.01(12) . . ?
O5 Dy2 O8 91.41(12) . . ?
O30 Dy2 O8 141.81(12) . . ?
O21 Dy2 O44 129.15(14) . . ?
O5 Dy2 O44 70.88(13) . . ?
O30 Dy2 O44 71.58(14) . . ?
O8 Dy2 O44 70.52(12) . . ?
O21 Dy2 O20 90.62(12) . . ?
O5 Dy2 O20 70.27(12) . . ?
O30 Dy2 O20 85.84(12) . . ?
O8 Dy2 O20 126.54(11) . . ?
O44 Dy2 O20 137.57(13) . . ?
O21 Dy2 O22 81.64(12) . . ?
O5 Dy2 O22 140.99(12) . . ?
O30 Dy2 O22 74.99(12) . . ?
O8 Dy2 O22 89.52(12) . . ?
O44 Dy2 O22 72.77(13) . . ?
O20 Dy2 O22 135.97(12) . . ?
O21 Dy2 N5 67.79(13) . . ?
O5 Dy2 N5 134.45(13) . . ?
O30 Dy2 N5 75.32(14) . . ?
O8 Dy2 N5 130.49(13) . . ?
O44 Dy2 N5 132.98(13) . . ?
O20 Dy2 N5 69.96(13) . . ?
O22 Dy2 N5 66.98(14) . . ?
O21 Dy2 O2 67.55(11) . . ?
O5 Dy2 O2 65.93(10) . . ?
O30 Dy2 O2 140.96(11) . . ?
O8 Dy2 O2 61.74(10) . . ?
O44 Dy2 O2 112.54(12) . . ?
O20 Dy2 O2 64.95(10) . . ?
O22 Dy2 O2 144.05(11) . . ?
N5 Dy2 O2 114.25(12) . . ?
O18 Dy3 O31 146.19(14) . . ?
O18 Dy3 O9 79.76(12) . . ?
O31 Dy3 O9 86.84(14) . . ?
O18 Dy3 O6 126.48(12) . . ?
O31 Dy3 O6 80.23(14) . . ?
O9 Dy3 O6 79.14(11) . . ?
O18 Dy3 O3 66.98(11) . . ?
O31 Dy3 O3 146.83(13) . . ?
O9 Dy3 O3 104.81(11) . . ?
O6 Dy3 O3 71.95(11) . . ?
O18 Dy3 O41 86.32(15) . . ?
O31 Dy3 O41 83.33(16) . . ?
O9 Dy3 O41 138.28(13) . . ?
O6 Dy3 O41 137.91(13) . . ?
O3 Dy3 O41 105.41(13) . . ?
O18 Dy3 O7 121.26(12) . . ?
O31 Dy3 O7 85.84(14) . . ?
O9 Dy3 O7 147.20(12) . . ?
O6 Dy3 O7 68.12(12) . . ?
O3 Dy3 O7 67.43(12) . . ?
O41 Dy3 O7 72.27(13) . . ?
O18 Dy3 O40 75.52(13) . . ?
O31 Dy3 O40 72.75(14) . . ?
O9 Dy3 O40 86.41(12) . . ?
O6 Dy3 O40 149.97(12) . . ?
O3 Dy3 O40 137.72(12) . . ?
O41 Dy3 O40 51.95(13) . . ?
O7 Dy3 O40 121.45(13) . . ?
O35 Dy4 O6 149.90(14) . . ?
O35 Dy4 O32 91.95(18) . . ?
O6 Dy4 O32 90.71(14) . . ?
O35 Dy4 O12 89.71(17) . . ?
O6 Dy4 O12 100.47(14) . . ?
O32 Dy4 O12 154.45(14) . . ?
O35 Dy4 O34 82.71(16) . . ?
O6 Dy4 O34 126.74(13) . . ?
O32 Dy4 O34 74.68(16) . . ?
O12 Dy4 O34 80.26(16) . . ?
O35 Dy4 O7 82.27(14) . . ?
O6 Dy4 O7 69.05(12) . . ?
O32 Dy4 O7 77.64(14) . . ?
O12 Dy4 O7 127.79(13) . . ?
O34 Dy4 O7 147.89(15) . . ?
O35 Dy4 O33 135.48(15) . . ?
O6 Dy4 O33 74.57(12) . . ?
O32 Dy4 O33 82.33(15) . . ?
O12 Dy4 O33 78.70(14) . . ?
O34 Dy4 O33 53.11(14) . . ?
O7 Dy4 O33 137.85(12) . . ?
O35 Dy4 O4 93.26(14) . . ?
O6 Dy4 O4 67.04(11) . . ?
O32 Dy4 O4 141.55(13) . . ?
O12 Dy4 O4 63.67(12) . . ?
O34 Dy4 O4 143.77(14) . . ?
O7 Dy4 O4 65.41(11) . . ?
O33 Dy4 O4 118.17(13) . . ?
O2 Fe1 O1 83.34(13) . . ?
O2 Fe1 O4 170.42(14) . . ?
O1 Fe1 O4 104.78(14) . . ?
O2 Fe1 O3 100.69(13) . . ?
O1 Fe1 O3 87.60(13) . . ?
O4 Fe1 O3 84.95(13) . . ?
O2 Fe1 O6 88.13(14) . . ?
O1 Fe1 O6 170.08(13) . . ?
O4 Fe1 O6 84.20(15) . . ?
O3 Fe1 O6 89.02(13) . . ?
O2 Fe1 O5 86.13(13) . . ?
O1 Fe1 O5 83.20(14) . . ?
O4 Fe1 O5 89.74(14) . . ?
O3 Fe1 O5 167.86(14) . . ?
O6 Fe1 O5 101.32(14) . . ?
O2 Fe2 O9 97.70(13) . . ?
O2 Fe2 O21 88.82(14) . . ?
O9 Fe2 O21 172.29(14) . . ?
O2 Fe2 O23 99.55(14) . . ?
O9 Fe2 O23 96.08(14) . . ?
O21 Fe2 O23 86.85(15) . . ?
O2 Fe2 O8 82.92(13) . . ?
O9 Fe2 O8 97.84(14) . . ?
O21 Fe2 O8 78.80(14) . . ?
O23 Fe2 O8 165.41(14) . . ?
O2 Fe2 N1 164.30(15) . . ?
O9 Fe2 N1 79.03(14) . . ?
O21 Fe2 N1 93.59(14) . . ?
O23 Fe2 N1 96.08(15) . . ?
O8 Fe2 N1 82.33(14) . . ?
O4 Fe3 O13 101.36(17) . . ?
O4 Fe3 O11 109.69(16) . . ?
O13 Fe3 O11 116.20(18) . . ?
O4 Fe3 O12 84.90(16) . . ?
O13 Fe3 O12 121.55(19) . . ?
O11 Fe3 O12 115.64(18) . . ?
O4 Fe3 N2 164.24(19) . . ?
O13 Fe3 N2 81.18(19) . . ?
O11 Fe3 N2 82.4(2) . . ?
O12 Fe3 N2 80.63(18) . . ?
O2 Fe4 O17 97.87(14) . . ?
O2 Fe4 O25 170.35(14) . . ?
O17 Fe4 O25 91.17(14) . . ?
O2 Fe4 O1 84.19(13) . . ?
O17 Fe4 O1 87.99(13) . . ?
O25 Fe4 O1 92.80(14) . . ?
O2 Fe4 O24 96.17(14) . . ?
O17 Fe4 O24 89.74(14) . . ?
O25 Fe4 O24 87.19(15) . . ?
O1 Fe4 O24 177.73(13) . . ?
O2 Fe4 O20 85.81(13) . . ?
O17 Fe4 O20 171.24(14) . . ?
O25 Fe4 O20 84.78(14) . . ?
O1 Fe4 O20 84.46(13) . . ?
O24 Fe4 O20 97.80(14) . . ?
O15 Fe5 O3 90.14(14) . . ?
O15 Fe5 O4 88.14(15) . . ?
O3 Fe5 O4 85.28(13) . . ?
O15 Fe5 O43 94.12(16) . . ?
O3 Fe5 O43 175.35(15) . . ?
O4 Fe5 O43 92.98(15) . . ?
O15 Fe5 O27 98.76(16) . . ?
O3 Fe5 O27 94.82(14) . . ?
O4 Fe5 O27 173.10(17) . . ?
O43 Fe5 O27 86.39(16) . . ?
O15 Fe5 O7 169.02(14) . . ?
O3 Fe5 O7 82.79(14) . . ?
O4 Fe5 O7 82.94(15) . . ?
O43 Fe5 O7 92.72(16) . . ?
O27 Fe5 O7 90.22(15) . . ?
O1 Fe6 O16 84.12(13) . . ?
O1 Fe6 O14 112.93(13) . . ?
O16 Fe6 O14 161.73(14) . . ?
O1 Fe6 O15 97.84(14) . . ?
O16 Fe6 O15 97.49(16) . . ?
O14 Fe6 O15 86.97(15) . . ?
O1 Fe6 O26 96.17(14) . . ?
O16 Fe6 O26 85.71(16) . . ?
O14 Fe6 O26 85.94(15) . . ?
O15 Fe6 O26 165.88(14) . . ?
O1 Fe6 N3 163.28(15) . . ?
O16 Fe6 N3 80.02(15) . . ?
O14 Fe6 N3 83.47(15) . . ?
O15 Fe6 N3 79.14(17) . . ?
O26 Fe6 N3 87.93(17) . . ?
O3 Fe7 O18 82.60(13) . . ?
O3 Fe7 O17 97.02(13) . . ?
O18 Fe7 O17 100.35(15) . . ?
O3 Fe7 O14 100.62(14) . . ?
O18 Fe7 O14 174.73(14) . . ?
O17 Fe7 O14 83.48(15) . . ?
O3 Fe7 O28 98.00(14) . . ?
O18 Fe7 O28 88.54(15) . . ?
O17 Fe7 O28 163.41(15) . . ?
O14 Fe7 O28 86.88(15) . . ?
O3 Fe7 N4 161.30(14) . . ?
O18 Fe7 N4 79.55(14) . . ?
O17 Fe7 N4 80.84(15) . . ?
O14 Fe7 N4 97.60(15) . . ?
O28 Fe7 N4 87.12(15) . . ?
Fe6 O1 Fe1 124.23(17) . . ?
Fe6 O1 Fe4 119.95(16) . . ?
Fe1 O1 Fe4 93.92(13) . . ?
Fe6 O1 Dy1 104.98(13) . . ?
Fe1 O1 Dy1 104.49(13) . . ?
Fe4 O1 Dy1 107.67(14) . . ?
Fe4 O2 Fe2 125.21(18) . . ?
Fe4 O2 Fe1 97.77(14) . . ?
Fe2 O2 Fe1 134.64(18) . . ?
Fe4 O2 Dy2 103.31(13) . . ?
Fe2 O2 Dy2 86.49(11) . . ?
Fe1 O2 Dy2 98.05(12) . . ?
Fe7 O3 Fe5 121.79(16) . . ?
Fe7 O3 Fe1 131.28(18) . . ?
Fe5 O3 Fe1 94.83(13) . . ?
Fe7 O3 Dy3 102.16(13) . . ?
Fe5 O3 Dy3 105.54(14) . . ?
Fe1 O3 Dy3 96.69(12) . . ?
Fe3 O4 Fe1 126.04(19) . . ?
Fe3 O4 Fe5 130.07(18) . . ?
Fe1 O4 Fe5 94.46(14) . . ?
Fe3 O4 Dy4 97.77(14) . . ?
Fe1 O4 Dy4 99.16(14) . . ?
Fe5 O4 Dy4 103.59(15) . . ?
Fe1 O5 Dy2 106.37(14) . . ?
Fe1 O5 Dy1 99.54(13) . . ?
Dy2 O5 Dy1 110.93(14) . . ?
Fe1 O5 H5 114(4) . . ?
Dy2 O5 H5 103(4) . . ?
Dy1 O5 H5 123(4) . . ?
Fe1 O6 Dy4 107.92(14) . . ?
Fe1 O6 Dy3 97.92(13) . . ?
Dy4 O6 Dy3 109.47(13) . . ?
Fe1 O6 H6 99(4) . . ?
Dy4 O6 H6 127(4) . . ?
Dy3 O6 H6 110(4) . . ?
Fe5 O7 Dy3 102.84(15) . . ?
Fe5 O7 Dy4 105.76(14) . . ?
Dy3 O7 Dy4 103.57(13) . . ?
Fe5 O7 H7 117(4) . . ?
Dy3 O7 H7 113(4) . . ?
Dy4 O7 H7 113(4) . . ?
C5A N1 C1A 115.1(5) . . ?
C3B N1 C5B 115(3) . . ?
C5A N1 C3A 109.8(4) . . ?
C1A N1 C3A 112.8(5) . . ?
C3B N1 C1B 108.7(19) . . ?
C5B N1 C1B 108.9(18) . . ?
C5A N1 Fe2 114.0(3) . . ?
C1A N1 Fe2 102.9(3) . . ?
C3B N1 Fe2 105.4(12) . . ?
C5B N1 Fe2 114.5(11) . . ?
C3A N1 Fe2 101.3(3) . . ?
C1B N1 Fe2 103.8(12) . . ?
N1 C1A C2 110.2(5) . . ?
N1 C1A H1A1 109.6 . . ?
C2 C1A H1A1 109.6 . . ?
N1 C1A H1A2 109.6 . . ?
C2 C1A H1A2 109.6 . . ?
H1A1 C1A H1A2 108.1 . . ?
C2 C1B N1 111.4(13) . . ?
C2 C1B H1B1 109.3 . . ?
N1 C1B H1B1 109.3 . . ?
C2 C1B H1B2 109.3 . . ?
N1 C1B H1B2 109.3 . . ?
H1B1 C1B H1B2 108.0 . . ?
O8 C2 C1B 117.6(12) . . ?
O8 C2 C1A 110.0(4) . . ?
O8 C2 H2A 109.7 . . ?
C1A C2 H2A 109.7 . . ?
O8 C2 H2B 109.7 . . ?
C1A C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O8 C2 H2C 107.9 . . ?
C1B C2 H2C 107.9 . . ?
O8 C2 H2D 107.9 . . ?
C1B C2 H2D 107.9 . . ?
H2C C2 H2D 107.2 . . ?
C2 O8 Fe2 112.4(3) . . ?
C2 O8 Dy2 122.3(3) . . ?
Fe2 O8 Dy2 90.61(13) . . ?
N1 C3A C4 110.0(4) . . ?
N1 C3A H3A1 109.7 . . ?
C4 C3A H3A1 109.7 . . ?
N1 C3A H3A2 109.7 . . ?
C4 C3A H3A2 109.7 . . ?
H3A1 C3A H3A2 108.2 . . ?
N1 C3B C4 110.2(13) . . ?
N1 C3B H3B1 109.6 . . ?
C4 C3B H3B1 109.6 . . ?
N1 C3B H3B2 109.6 . . ?
C4 C3B H3B2 109.6 . . ?
H3B1 C3B H3B2 108.1 . . ?
O9 C4 C3A 111.8(4) . . ?
O9 C4 C3B 103.3(13) . . ?
O9 C4 H4A 109.3 . . ?
C3A C4 H4A 109.3 . . ?
O9 C4 H4B 109.3 . . ?
C3A C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
O9 C4 H4C 111.1 . . ?
C3B C4 H4C 111.1 . . ?
O9 C4 H4D 111.1 . . ?
C3B C4 H4D 111.1 . . ?
H4C C4 H4D 109.1 . . ?
C4 O9 Fe2 117.4(3) . . ?
C4 O9 Dy3 114.1(3) . . ?
Fe2 O9 Dy3 127.20(15) . . ?
N1 C5A C6 118.0(5) . . ?
N1 C5A H5A1 107.8 . . ?
C6 C5A H5A1 107.8 . . ?
N1 C5A H5A2 107.8 . . ?
C6 C5A H5A2 107.8 . . ?
H5A1 C5A H5A2 107.1 . . ?
N1 C5B C6 116.2(15) . . ?
N1 C5B H5B1 108.2 . . ?
C6 C5B H5B1 108.2 . . ?
N1 C5B H5B2 108.2 . . ?
C6 C5B H5B2 108.2 . . ?
H5B1 C5B H5B2 107.4 . . ?
O10 C6 C5A 111.0(5) . . ?
O10 C6 C5B 126.9(9) . . ?
O10 C6 H6A 109.4 . . ?
C5A C6 H6A 109.4 . . ?
O10 C6 H6B 109.4 . . ?
C5A C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O10 C6 H6C 105.6 . . ?
C5B C6 H6C 105.6 . . ?
O10 C6 H6D 105.6 . . ?
C5B C6 H6D 105.6 . . ?
H6C C6 H6D 106.1 . . ?
C6 O10 H10 114(6) . . ?
C7 N2 C11 113.1(5) . . ?
C7 N2 C9 115.0(6) . . ?
C11 N2 C9 111.7(6) . . ?
C7 N2 Fe3 104.9(4) . . ?
C11 N2 Fe3 106.0(4) . . ?
C9 N2 Fe3 105.2(4) . . ?
N2 C7 C8 109.5(5) . . ?
N2 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
O11 C8 C7 109.7(5) . . ?
O11 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
O11 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 O11 Fe3 113.3(4) . . ?
C8 O11 Dy1 121.2(4) . . ?
Fe3 O11 Dy1 125.32(17) . . ?
N2 C9 C10 108.7(6) . . ?
N2 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O12 C10 C9 108.3(5) . . ?
O12 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O12 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C10 O12 Fe3 116.4(4) . . ?
C10 O12 Dy4 135.6(4) . . ?
Fe3 O12 Dy4 103.66(16) . . ?
N2 C11 C12 108.5(5) . . ?
N2 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
N2 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O13 C12 C11 108.0(5) . . ?
O13 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O13 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C12 O13 Fe3 116.6(4) . . ?
C15 N3 C17 112.6(4) . . ?
C15 N3 C13 112.0(4) . . ?
C17 N3 C13 114.7(5) . . ?
C15 N3 Fe6 109.7(3) . . ?
C17 N3 Fe6 104.4(3) . . ?
C13 N3 Fe6 102.6(3) . . ?
N3 C13 C14 107.8(4) . . ?
N3 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N3 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.5 . . ?
O14 C14 C13 109.1(4) . . ?
O14 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
O14 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 O14 Fe6 111.1(3) . . ?
C14 O14 Fe7 130.0(3) . . ?
Fe6 O14 Fe7 108.63(15) . . ?
N3 C15 C16 111.0(4) . . ?
N3 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O15 C16 C15 107.5(4) . . ?
O15 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
O15 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C16 O15 Fe5 124.0(3) . . ?
C16 O15 Fe6 109.4(3) . . ?
Fe5 O15 Fe6 125.72(18) . . ?
N3 C17 C18 108.0(4) . . ?
N3 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
N3 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O16 C18 C17 110.6(4) . . ?
O16 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
O16 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 O16 Fe6 117.6(3) . . ?
C18 O16 Dy1 139.8(3) . . ?
Fe6 O16 Dy1 102.31(14) . . ?
C19 N4 C21 111.4(4) . . ?
C19 N4 C23 111.1(4) . . ?
C21 N4 C23 112.5(4) . . ?
C19 N4 Fe7 104.6(3) . . ?
C21 N4 Fe7 104.2(3) . . ?
C23 N4 Fe7 112.6(3) . . ?
N4 C19 C20 109.4(4) . . ?
N4 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
N4 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O17 C20 C19 108.2(4) . . ?
O17 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O17 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C20 O17 Fe4 118.4(3) . . ?
C20 O17 Fe7 109.3(3) . . ?
Fe4 O17 Fe7 130.27(17) . . ?
N4 C21 C22 109.0(4) . . ?
N4 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N4 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O18 C22 C21 108.5(4) . . ?
O18 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 . . ?
O18 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C22 O18 Fe7 118.3(3) . . ?
C22 O18 Dy3 133.1(3) . . ?
Fe7 O18 Dy3 107.82(14) . . ?
N4 C23 C24 116.5(5) . . ?
N4 C23 H23A 108.2 . . ?
C24 C23 H23A 108.2 . . ?
N4 C23 H23B 108.2 . . ?
C24 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
O19 C24 C23 114.4(5) . . ?
O19 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
O19 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 O19 H19 103(6) . . ?
C27 N5 C25 109.3(4) . . ?
C27 N5 C29 111.1(4) . . ?
C25 N5 C29 108.6(4) . . ?
C27 N5 Dy2 111.7(3) . . ?
C25 N5 Dy2 105.9(3) . . ?
C29 N5 Dy2 110.0(3) . . ?
N5 C25 C26 111.9(4) . . ?
N5 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N5 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O20 C26 C25 112.6(4) . . ?
O20 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
O20 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 O20 Fe4 113.2(3) . . ?
C26 O20 Dy2 116.5(3) . . ?
Fe4 O20 Dy2 104.75(14) . . ?
C26 O20 Dy1 120.1(3) . . ?
Fe4 O20 Dy1 96.21(13) . . ?
Dy2 O20 Dy1 103.31(12) . . ?
N5 C27 C28 112.1(5) . . ?
N5 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
N5 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O21 C28 C27 110.0(4) . . ?
O21 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
O21 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 O21 Fe2 138.5(3) . . ?
C28 O21 Dy2 125.1(3) . . ?
Fe2 O21 Dy2 96.33(14) . . ?
N5 C29 C30 111.2(5) . . ?
N5 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
N5 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
O22 C30 C29 109.7(5) . . ?
O22 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
O22 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 O22 Dy2 121.0(3) . . ?
C30 O22 H22 96(4) . . ?
Dy2 O22 H22 100(4) . . ?
C31 O23 Fe2 126.0(3) . . ?
C31 O24 Fe4 133.5(3) . . ?
O23 C31 O24 124.9(5) . . ?
O23 C31 C32 117.9(4) . . ?
O24 C31 C32 117.2(5) . . ?
C35 C32 C33 108.3(5) . . ?
C35 C32 C34 110.0(5) . . ?
C33 C32 C34 110.2(6) . . ?
C35 C32 C31 111.6(5) . . ?
C33 C32 C31 107.6(5) . . ?
C34 C32 C31 109.1(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O25 Fe4 132.7(3) . . ?
C36 O26 Fe6 132.9(3) . . ?
O26 C36 O25 124.8(5) . . ?
O26 C36 C37 118.8(4) . . ?
O25 C36 C37 116.4(5) . . ?
C38B C37 C40B 111.6(10) . . ?
C39A C37 C38A 109.6(9) . . ?
C39A C37 C36 113.8(7) . . ?
C38B C37 C36 111.1(6) . . ?
C40B C37 C36 106.5(7) . . ?
C38A C37 C36 108.8(6) . . ?
C38B C37 C39B 110.0(9) . . ?
C40B C37 C39B 109.4(10) . . ?
C36 C37 C39B 108.1(8) . . ?
C39A C37 C40A 108.3(9) . . ?
C38A C37 C40A 109.7(9) . . ?
C36 C37 C40A 106.5(7) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C41 O27 Fe5 136.9(4) . . ?
C41 O28 Fe7 131.8(3) . . ?
O27 C41 O28 124.9(5) . . ?
O27 C41 C42 117.6(5) . . ?
O28 C41 C42 117.5(5) . . ?
C45 C42 C43 110.5(6) . . ?
C45 C42 C44 110.7(7) . . ?
C43 C42 C44 108.7(6) . . ?
C45 C42 C41 106.9(6) . . ?
C43 C42 C41 110.0(5) . . ?
C44 C42 C41 110.0(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O29 Dy1 144.5(3) . . ?
C46 O30 Dy2 135.7(3) . . ?
O29 C46 O30 123.7(5) . . ?
O29 C46 C47 116.8(5) . . ?
O30 C46 C47 119.4(4) . . ?
C48 C47 C50 109.6(5) . . ?
C48 C47 C49 109.7(5) . . ?
C50 C47 C49 110.4(6) . . ?
C48 C47 C46 110.8(5) . . ?
C50 C47 C46 109.8(4) . . ?
C49 C47 C46 106.4(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O31 Dy3 136.5(4) . . ?
C51 O32 Dy4 133.7(4) . . ?
O31 C51 O32 123.7(6) . . ?
O31 C51 C52 116.0(6) . . ?
O32 C51 C52 120.3(6) . . ?
C53 C52 C54 112.8(7) . . ?
C53 C52 C51 110.8(6) . . ?
C54 C52 C51 108.0(7) . . ?
C53 C52 C55 110.7(9) . . ?
C54 C52 C55 106.2(8) . . ?
C51 C52 C55 108.2(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O33 Dy4 92.9(3) . . ?
C56 O34 Dy4 94.4(3) . . ?
O34 C56 O33 119.3(5) . . ?
O34 C56 C57 122.0(6) . . ?
O33 C56 C57 118.7(6) . . ?
C56 C57 C58 110.8(6) . . ?
C56 C57 C60 111.5(7) . . ?
C58 C57 C60 109.0(7) . . ?
C56 C57 C59 108.0(6) . . ?
C58 C57 C59 108.4(7) . . ?
C60 C57 C59 109.1(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O35 Dy4 149.0(5) . . ?
O36 C61 O35 123.3(7) . . ?
O36 C61 C62 120.4(8) . . ?
O35 C61 C62 116.4(7) . . ?
C63 C62 C64 112.3(10) . . ?
C63 C62 C61 109.5(9) . . ?
C64 C62 C61 108.6(8) . . ?
C63 C62 C65 107.7(9) . . ?
C64 C62 C65 112.2(11) . . ?
C61 C62 C65 106.4(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O39 N6 O37 123.7(7) . . ?
O39 N6 O38 120.1(7) . . ?
O37 N6 O38 116.2(5) . . ?
N6 O37 Dy1 93.8(3) . . ?
N6 O38 Dy1 98.4(4) . . ?
O42 N7 O40 123.0(6) . . ?
O42 N7 O41 121.5(6) . . ?
O40 N7 O41 115.4(4) . . ?
N7 O40 Dy3 94.8(3) . . ?
N7 O41 Dy3 97.8(3) . . ?
Fe5 O43 H431 100(5) . . ?
Fe5 O43 H432 119(5) . . ?
H431 O43 H432 114(6) . . ?
Dy2 O44 H441 126(5) . . ?
Dy2 O44 H442 119(5) . . ?
H441 O44 H442 113(7) . . ?
O73 N71 O71 121.4(6) . . ?
O73 N71 O72 120.0(5) . . ?
O71 N71 O72 118.6(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O12 0.87(3) 2.45(5) 3.178(6) 142(5) .
O6 H6 O8 0.90(3) 1.73(4) 2.626(5) 173(6) .
O10 H10 O72 0.98(4) 1.91(5) 2.832(8) 154(8) 4_646
O19 H19 O72 0.90(4) 1.99(5) 2.822(7) 154(8) 8_455
O22 H22 O71 0.92(4) 1.97(5) 2.737(6) 141(6) .
O43 H431 O13 0.94(4) 1.62(4) 2.555(6) 173(7) .
O43 H432 O36 0.95(4) 1.65(4) 2.592(8) 171(7) .
O44 H441 O33 0.91(4) 1.88(4) 2.768(6) 165(7) .
O44 H442 O71 0.93(4) 2.01(6) 2.767(6) 137(6) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.194
_refine_diff_density_min         -2.570
_refine_diff_density_rms         0.196
####################################################################### 
# 
# 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_16jltb
_database_code_depnum_ccdc_archive 'CCDC 929497'
_audit_update_record             
;
2013-03-15 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
#TrackingRef 'DP_fe7ln4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H133 Fe7 N7 O44 Tb4, N O3, 3(C2 H3 N)'
_chemical_formula_sum            'C71 H142 Fe7 N11 O47 Tb4'
_chemical_formula_weight         2928.59

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.521(2)
_cell_length_b                   19.6914(9)
_cell_length_c                   30.4499(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.444(1)
_cell_angle_gamma                90.00
_cell_volume                     21259.2(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15780
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.04

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11704
_exptl_absorpt_coefficient_mu    3.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66060
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         28.17
_reflns_number_total             23938
_reflns_number_gt                21566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
O-H distances were restrained to 0.92(4) Ang.
Two of the three lattice MeCN were twofold disordered and were refined
using 50% occupancy isotropic C and N atoms and with geometrical
similarity restraints. It was not possible to model their H-atoms.
The largest peak (5.98 e Ang⁻³) in the final difference map was near
Fe(5), as with other members of this series of compounds, and appears
to result from slight disorder of this metal atom.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0972P)²+4.0136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23938
_refine_ls_number_parameters     1267
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.658764(6) 0.370958(10) 0.531327(9) 0.01562(6) Uani 1 1 d . . .
Tb2 Tb 0.703938(6) 0.197556(10) 0.608701(8) 0.01282(6) Uani 1 1 d . . .
Tb3 Tb 0.562038(6) 0.162246(10) 0.584571(8) 0.01299(6) Uani 1 1 d . . .
Tb4 Tb 0.630756(7) 0.287227(11) 0.696093(9) 0.01844(7) Uani 1 1 d . . .
Fe1 Fe 0.616108(17) 0.26592(3) 0.57066(2) 0.01187(12) Uani 1 1 d . . .
Fe2 Fe 0.638228(17) 0.08854(3) 0.57078(2) 0.01174(12) Uani 1 1 d . . .
Fe3 Fe 0.642315(19) 0.42143(3) 0.63693(3) 0.01911(15) Uani 1 1 d . . .
Fe4 Fe 0.613461(18) 0.21382(3) 0.47778(2) 0.01226(13) Uani 1 1 d . . .
Fe5 Fe 0.553642(19) 0.33893(3) 0.56128(3) 0.01704(14) Uani 1 1 d . . .
Fe6 Fe 0.563884(18) 0.36072(3) 0.45324(3) 0.01393(13) Uani 1 1 d . . .
Fe7 Fe 0.521687(17) 0.22460(3) 0.45753(2) 0.01283(13) Uani 1 1 d . . .
O1 O 0.60612(9) 0.30454(14) 0.50253(12) 0.0130(6) Uani 1 1 d . . .
O2 O 0.62866(8) 0.18224(15) 0.54754(11) 0.0125(6) Uani 1 1 d . . .
O3 O 0.56007(8) 0.25570(14) 0.53070(12) 0.0122(6) Uani 1 1 d . . .
O4 O 0.61004(9) 0.34510(15) 0.60628(13) 0.0184(7) Uani 1 1 d . . .
O5 O 0.67019(9) 0.29600(15) 0.60288(13) 0.0151(6) Uani 1 1 d D . .
H5 H 0.6838(14) 0.315(3) 0.6327(16) 0.018 Uiso 1 1 d D . .
O6 O 0.62347(9) 0.21148(15) 0.63180(13) 0.0154(6) Uani 1 1 d D . .
H6 H 0.6417(13) 0.181(2) 0.646(2) 0.018 Uiso 1 1 d D . .
O7 O 0.56382(9) 0.27293(16) 0.62137(13) 0.0176(7) Uani 1 1 d D . .
H7 H 0.5471(14) 0.280(3) 0.628(2) 0.021 Uiso 1 1 d D . .
N1 N 0.65482(11) -0.00607(19) 0.61877(16) 0.0173(8) Uani 1 1 d . . .
C1 C 0.67204(15) 0.0183(3) 0.6742(2) 0.0251(11) Uani 1 1 d . . .
H1A H 0.6876 -0.0182 0.7002 0.030 Uiso 1 1 calc R . .
H1B H 0.6520 0.0304 0.6789 0.030 Uiso 1 1 calc R . .
C2 C 0.69655(13) 0.0802(2) 0.68540(18) 0.0196(9) Uani 1 1 d . . .
H2A H 0.7057 0.0994 0.7211 0.024 Uiso 1 1 calc R . .
H2B H 0.7188 0.0665 0.6862 0.024 Uiso 1 1 calc R . .
O8 O 0.67562(9) 0.13055(15) 0.64478(12) 0.0141(6) Uani 1 1 d . . .
C3 C 0.61769(14) -0.0403(2) 0.5948(2) 0.0228(10) Uani 1 1 d . . .
H3A H 0.6206 -0.0781 0.6184 0.027 Uiso 1 1 calc R . .
H3B H 0.6086 -0.0592 0.5591 0.027 Uiso 1 1 calc R . .
C4 C 0.58922(14) 0.0107(2) 0.5889(2) 0.0207(10) Uani 1 1 d . . .
H4A H 0.5634 -0.0043 0.5598 0.025 Uiso 1 1 calc R . .
H4B H 0.5911 0.0125 0.6229 0.025 Uiso 1 1 calc R . .
O9 O 0.59570(9) 0.07706(14) 0.57662(13) 0.0149(6) Uani 1 1 d . . .
C5 C 0.68009(16) -0.0505(2) 0.6136(2) 0.0246(11) Uani 1 1 d . . .
H5A H 0.7056 -0.0301 0.6351 0.030 Uiso 1 1 calc R . .
H5B H 0.6712 -0.0494 0.5754 0.030 Uiso 1 1 calc R . .
C6 C 0.68405(16) -0.1248(2) 0.6302(2) 0.0248(11) Uani 1 1 d . . .
H6A H 0.6589 -0.1466 0.6088 0.030 Uiso 1 1 calc R . .
H6B H 0.7002 -0.1485 0.6220 0.030 Uiso 1 1 calc R . .
O10 O 0.69990(11) -0.13225(19) 0.68572(16) 0.0304(9) Uani 1 1 d D . .
H10 H 0.6869(19) -0.164(3) 0.693(3) 0.046 Uiso 1 1 d D . .
N2 N 0.68441(13) 0.4976(2) 0.69320(19) 0.0304(11) Uani 1 1 d . . .
C7 C 0.70821(17) 0.5086(3) 0.6744(3) 0.0376(14) Uani 1 1 d . . .
H7A H 0.7283 0.4738 0.6900 0.045 Uiso 1 1 calc R . .
H7B H 0.7203 0.5538 0.6862 0.045 Uiso 1 1 calc R . .
C8 C 0.68396(16) 0.5043(3) 0.6131(2) 0.0301(12) Uani 1 1 d . . .
H8A H 0.6664 0.5433 0.5975 0.036 Uiso 1 1 calc R . .
H8B H 0.7002 0.5059 0.6001 0.036 Uiso 1 1 calc R . .
O11 O 0.66304(10) 0.44184(16) 0.59653(15) 0.0231(7) Uani 1 1 d . . .
C9 C 0.70466(18) 0.4664(3) 0.7479(2) 0.0409(16) Uani 1 1 d . . .
H9A H 0.6901 0.4736 0.7632 0.049 Uiso 1 1 calc R . .
H9B H 0.7297 0.4878 0.7722 0.049 Uiso 1 1 calc R . .
C10 C 0.70918(16) 0.3911(3) 0.7429(3) 0.0422(17) Uani 1 1 d . . .
H10A H 0.7281 0.3837 0.7351 0.051 Uiso 1 1 calc R . .
H10B H 0.7180 0.3678 0.7772 0.051 Uiso 1 1 calc R . .
O12 O 0.67357(10) 0.36435(17) 0.70030(14) 0.0259(8) Uani 1 1 d . . .
C11 C 0.66266(17) 0.5587(3) 0.6884(2) 0.0336(13) Uani 1 1 d . . .
H11A H 0.6583 0.5884 0.6590 0.040 Uiso 1 1 calc R . .
H11B H 0.6768 0.5849 0.7224 0.040 Uiso 1 1 calc R . .
C12 C 0.62540(16) 0.5350(3) 0.6761(2) 0.0300(12) Uani 1 1 d . . .
H12A H 0.6295 0.5132 0.7084 0.036 Uiso 1 1 calc R . .
H12B H 0.6083 0.5742 0.6661 0.036 Uiso 1 1 calc R . .
O13 O 0.60905(10) 0.48801(17) 0.63308(14) 0.0258(8) Uani 1 1 d . . .
N3 N 0.52799(11) 0.44718(19) 0.40911(15) 0.0167(8) Uani 1 1 d . . .
C13 C 0.49275(13) 0.4148(2) 0.36444(19) 0.0199(10) Uani 1 1 d . . .
H13A H 0.4962 0.3976 0.3370 0.024 Uiso 1 1 calc R . .
H13B H 0.4720 0.4484 0.3471 0.024 Uiso 1 1 calc R . .
C14 C 0.48302(13) 0.3562(2) 0.3871(2) 0.0203(10) Uani 1 1 d . . .
H14A H 0.4774 0.3739 0.4122 0.024 Uiso 1 1 calc R . .
H14B H 0.4604 0.3320 0.3574 0.024 Uiso 1 1 calc R . .
O14 O 0.51443(9) 0.31069(15) 0.41497(13) 0.0158(6) Uani 1 1 d . . .
C15 C 0.52198(14) 0.4880(2) 0.44451(19) 0.0204(10) Uani 1 1 d . . .
H15A H 0.4960 0.4807 0.4339 0.024 Uiso 1 1 calc R . .
H15B H 0.5250 0.5368 0.4401 0.024 Uiso 1 1 calc R . .
C16 C 0.55034(15) 0.4676(2) 0.5037(2) 0.0229(10) Uani 1 1 d . . .
H16A H 0.5754 0.4872 0.5179 0.028 Uiso 1 1 calc R . .
H16B H 0.5419 0.4847 0.5257 0.028 Uiso 1 1 calc R . .
O15 O 0.55252(9) 0.39534(16) 0.50618(13) 0.0186(7) Uani 1 1 d . . .
C17 C 0.54915(13) 0.4853(2) 0.3926(2) 0.0216(10) Uani 1 1 d . . .
H17A H 0.5381 0.5311 0.3797 0.026 Uiso 1 1 calc R . .
H17B H 0.5476 0.4612 0.3629 0.026 Uiso 1 1 calc R . .
C18 C 0.59049(13) 0.4913(2) 0.4413(2) 0.0210(10) Uani 1 1 d . . .
H18A H 0.6065 0.5025 0.4289 0.025 Uiso 1 1 calc R . .
H18B H 0.5931 0.5283 0.4653 0.025 Uiso 1 1 calc R . .
O16 O 0.60262(9) 0.42900(16) 0.47022(13) 0.0196(7) Uani 1 1 d . . .
N4 N 0.48303(11) 0.15620(19) 0.38634(15) 0.0151(7) Uani 1 1 d . . .
C19 C 0.50681(14) 0.1289(2) 0.37012(19) 0.0199(10) Uani 1 1 d . . .
H19A H 0.4909 0.1182 0.3311 0.024 Uiso 1 1 calc R . .
H19B H 0.5193 0.0866 0.3902 0.024 Uiso 1 1 calc R . .
C20 C 0.53627(13) 0.1815(2) 0.38217(18) 0.0167(9) Uani 1 1 d . . .
H20A H 0.5532 0.1630 0.3734 0.020 Uiso 1 1 calc R . .
H20B H 0.5238 0.2226 0.3600 0.020 Uiso 1 1 calc R . .
O17 O 0.55743(9) 0.19850(15) 0.43807(12) 0.0144(6) Uani 1 1 d . . .
C21 C 0.47197(13) 0.1015(2) 0.40863(18) 0.0170(9) Uani 1 1 d . . .
H21A H 0.4625 0.0615 0.3845 0.020 Uiso 1 1 calc R . .
H21B H 0.4517 0.1180 0.4115 0.020 Uiso 1 1 calc R . .
C22 C 0.50658(13) 0.0822(2) 0.46412(18) 0.0176(9) Uani 1 1 d . . .
H22A H 0.4991 0.0522 0.4826 0.021 Uiso 1 1 calc R . .
H22B H 0.5248 0.0573 0.4605 0.021 Uiso 1 1 calc R . .
O18 O 0.52348(9) 0.14203(15) 0.49461(13) 0.0157(6) Uani 1 1 d . . .
C23 C 0.44954(14) 0.1931(2) 0.34176(18) 0.0196(9) Uani 1 1 d . . .
H23A H 0.4583 0.2269 0.3271 0.024 Uiso 1 1 calc R . .
H23B H 0.4382 0.2186 0.3571 0.024 Uiso 1 1 calc R . .
C24 C 0.41820(15) 0.1495(3) 0.2943(2) 0.0265(11) Uani 1 1 d . . .
H24A H 0.4020 0.1791 0.2625 0.032 Uiso 1 1 calc R . .
H24B H 0.4300 0.1154 0.2845 0.032 Uiso 1 1 calc R . .
O19 O 0.39543(10) 0.11553(19) 0.30669(16) 0.0295(8) Uani 1 1 d D . .
H19 H 0.3781(16) 0.144(3) 0.302(3) 0.044 Uiso 1 1 d D . .
N5 N 0.73527(11) 0.15882(19) 0.56214(16) 0.0169(8) Uani 1 1 d . . .
C25 C 0.72718(14) 0.2137(2) 0.5240(2) 0.0193(9) Uani 1 1 d . . .
H25A H 0.7359 0.1997 0.5017 0.023 Uiso 1 1 calc R . .
H25B H 0.7417 0.2546 0.5446 0.023 Uiso 1 1 calc R . .
C26 C 0.68562(14) 0.2321(2) 0.48699(19) 0.0181(9) Uani 1 1 d . . .
H26A H 0.6824 0.2721 0.4651 0.022 Uiso 1 1 calc R . .
H26B H 0.6715 0.1938 0.4621 0.022 Uiso 1 1 calc R . .
O20 O 0.67006(9) 0.24707(15) 0.51723(12) 0.0153(6) Uani 1 1 d . . .
C27 C 0.71891(14) 0.0938(2) 0.5328(2) 0.0203(10) Uani 1 1 d . . .
H27A H 0.7384 0.0684 0.5325 0.024 Uiso 1 1 calc R . .
H27B H 0.6979 0.1038 0.4949 0.024 Uiso 1 1 calc R . .
C28 C 0.70442(13) 0.0502(2) 0.5578(2) 0.0178(9) Uani 1 1 d . . .
H28A H 0.6870 0.0153 0.5316 0.021 Uiso 1 1 calc R . .
H28B H 0.7258 0.0266 0.5899 0.021 Uiso 1 1 calc R . .
O21 O 0.68540(9) 0.09098(15) 0.57299(13) 0.0163(6) Uani 1 1 d . . .
C29 C 0.77689(13) 0.1535(3) 0.6029(2) 0.0218(10) Uani 1 1 d . . .
H29A H 0.7878 0.1997 0.6143 0.026 Uiso 1 1 calc R . .
H29B H 0.7882 0.1312 0.5863 0.026 Uiso 1 1 calc R . .
C30 C 0.78670(14) 0.1132(3) 0.6519(2) 0.0220(10) Uani 1 1 d . . .
H30A H 0.7811 0.0645 0.6424 0.026 Uiso 1 1 calc R . .
H30B H 0.8140 0.1177 0.6809 0.026 Uiso 1 1 calc R . .
O22 O 0.76494(10) 0.13807(17) 0.67102(14) 0.0194(7) Uani 1 1 d D . .
H22 H 0.7822(14) 0.171(2) 0.696(2) 0.023 Uiso 1 1 d D . .
O23 O 0.61295(9) 0.04203(16) 0.49828(12) 0.0158(6) Uani 1 1 d . . .
O24 O 0.61855(9) 0.12227(16) 0.45112(13) 0.0171(7) Uani 1 1 d . . .
C31 C 0.61434(13) 0.0613(2) 0.45992(18) 0.0163(9) Uani 1 1 d . . .
C32 C 0.60924(14) 0.0074(2) 0.41952(19) 0.0204(10) Uani 1 1 d . . .
C33 C 0.56813(16) 0.0098(3) 0.3695(2) 0.0297(12) Uani 1 1 d . . .
H33A H 0.5512 -0.0010 0.3799 0.044 Uiso 1 1 calc R . .
H33B H 0.5646 -0.0235 0.3430 0.044 Uiso 1 1 calc R . .
H33C H 0.5624 0.0553 0.3536 0.044 Uiso 1 1 calc R . .
C34 C 0.63618(18) 0.0230(3) 0.4037(2) 0.0322(13) Uani 1 1 d . . .
H34A H 0.6330 -0.0113 0.3780 0.048 Uiso 1 1 calc R . .
H34B H 0.6623 0.0221 0.4360 0.048 Uiso 1 1 calc R . .
H34C H 0.6305 0.0680 0.3870 0.048 Uiso 1 1 calc R . .
C35 C 0.61702(16) -0.0638(2) 0.4435(2) 0.0252(11) Uani 1 1 d . . .
H35A H 0.5999 -0.0736 0.4537 0.038 Uiso 1 1 calc R . .
H35B H 0.6432 -0.0666 0.4755 0.038 Uiso 1 1 calc R . .
H35C H 0.6130 -0.0971 0.4167 0.038 Uiso 1 1 calc R . .
O25 O 0.60608(9) 0.25563(15) 0.41163(12) 0.0159(6) Uani 1 1 d . . .
O26 O 0.56317(9) 0.33792(16) 0.38527(13) 0.0191(7) Uani 1 1 d . . .
C36 C 0.58386(13) 0.3007(2) 0.37868(18) 0.0154(9) Uani 1 1 d . A .
C37 C 0.58074(13) 0.3073(2) 0.32585(18) 0.0225(10) Uani 1 1 d D . .
C38A C 0.6204(2) 0.3158(6) 0.3393(4) 0.024(2) Uiso 0.53 1 d PD A 1
H38A H 0.6366 0.2789 0.3632 0.035 Uiso 0.53 1 calc PR A 1
H38B H 0.6309 0.3595 0.3574 0.035 Uiso 0.53 1 calc PR A 1
H38C H 0.6190 0.3144 0.3060 0.035 Uiso 0.53 1 calc PR A 1
C39A C 0.5547(4) 0.3634(6) 0.2886(5) 0.034(3) Uiso 0.53 1 d PD A 1
H39A H 0.5544 0.3643 0.2562 0.051 Uiso 0.53 1 calc PR A 1
H39B H 0.5637 0.4072 0.3072 0.051 Uiso 0.53 1 calc PR A 1
H39C H 0.5291 0.3550 0.2784 0.051 Uiso 0.53 1 calc PR A 1
C40A C 0.5644(3) 0.2376(5) 0.2960(4) 0.027(2) Uiso 0.53 1 d PD A 1
H40A H 0.5811 0.2007 0.3193 0.040 Uiso 0.53 1 calc PR A 1
H40B H 0.5627 0.2378 0.2625 0.040 Uiso 0.53 1 calc PR A 1
H40C H 0.5392 0.2307 0.2877 0.040 Uiso 0.53 1 calc PR A 1
C38B C 0.6179(3) 0.2917(7) 0.3338(5) 0.022(2) Uiso 0.47 1 d PD A 2
H38D H 0.6373 0.3235 0.3600 0.033 Uiso 0.47 1 calc PR A 2
H38E H 0.6147 0.2963 0.2993 0.033 Uiso 0.47 1 calc PR A 2
H38F H 0.6256 0.2451 0.3472 0.033 Uiso 0.47 1 calc PR A 2
C39B C 0.5669(4) 0.3808(5) 0.3035(5) 0.028(3) Uiso 0.47 1 d PD A 2
H39D H 0.5861 0.4137 0.3287 0.042 Uiso 0.47 1 calc PR A 2
H39E H 0.5433 0.3899 0.2996 0.042 Uiso 0.47 1 calc PR A 2
H39F H 0.5627 0.3850 0.2684 0.042 Uiso 0.47 1 calc PR A 2
C40B C 0.5500(3) 0.2586(6) 0.2859(5) 0.029(3) Uiso 0.47 1 d PD A 2
H40D H 0.5467 0.2617 0.2513 0.044 Uiso 0.47 1 calc PR A 2
H40E H 0.5263 0.2704 0.2808 0.044 Uiso 0.47 1 calc PR A 2
H40F H 0.5572 0.2121 0.2997 0.044 Uiso 0.47 1 calc PR A 2
O27 O 0.49774(9) 0.32642(17) 0.52318(14) 0.0213(7) Uani 1 1 d . . .
O28 O 0.47530(9) 0.25437(16) 0.45407(13) 0.0188(7) Uani 1 1 d . . .
C41 C 0.47190(13) 0.2894(2) 0.48574(19) 0.0179(9) Uani 1 1 d . . .
C42 C 0.43307(14) 0.2897(3) 0.4759(2) 0.0245(11) Uani 1 1 d . . .
C43 C 0.41599(16) 0.2193(3) 0.4607(2) 0.0285(12) Uani 1 1 d . . .
H43A H 0.3913 0.2202 0.4546 0.043 Uiso 1 1 calc R . .
H43B H 0.4326 0.1876 0.4900 0.043 Uiso 1 1 calc R . .
H43C H 0.4130 0.2046 0.4277 0.043 Uiso 1 1 calc R . .
C44 C 0.4374(2) 0.3129(4) 0.5280(3) 0.0493(19) Uani 1 1 d . . .
H44A H 0.4125 0.3135 0.5215 0.074 Uiso 1 1 calc R . .
H44B H 0.4483 0.3586 0.5379 0.074 Uiso 1 1 calc R . .
H44C H 0.4540 0.2812 0.5574 0.074 Uiso 1 1 calc R . .
C45 C 0.40837(18) 0.3383(3) 0.4295(3) 0.0486(18) Uani 1 1 d . . .
H45A H 0.3833 0.3404 0.4222 0.073 Uiso 1 1 calc R . .
H45B H 0.4061 0.3222 0.3973 0.073 Uiso 1 1 calc R . .
H45C H 0.4198 0.3836 0.4392 0.073 Uiso 1 1 calc R . .
O29 O 0.72233(10) 0.37344(17) 0.58429(16) 0.0273(8) Uani 1 1 d . . .
O30 O 0.75158(9) 0.28191(16) 0.63404(14) 0.0184(7) Uani 1 1 d . . .
C46 C 0.75193(13) 0.3412(2) 0.61999(19) 0.0167(9) Uani 1 1 d . . .
C47 C 0.78930(13) 0.3799(2) 0.64714(19) 0.0193(9) Uani 1 1 d . . .
C48 C 0.82042(14) 0.3321(3) 0.6563(2) 0.0307(12) Uani 1 1 d . . .
H48A H 0.8229 0.2936 0.6786 0.046 Uiso 1 1 calc R . .
H48B H 0.8444 0.3568 0.6748 0.046 Uiso 1 1 calc R . .
H48C H 0.8138 0.3154 0.6215 0.046 Uiso 1 1 calc R . .
C49 C 0.79897(16) 0.4056(3) 0.7013(2) 0.0314(12) Uani 1 1 d . . .
H49A H 0.8016 0.3669 0.7235 0.047 Uiso 1 1 calc R . .
H49B H 0.7788 0.4354 0.6951 0.047 Uiso 1 1 calc R . .
H49C H 0.8227 0.4310 0.7201 0.047 Uiso 1 1 calc R . .
C50 C 0.78523(15) 0.4395(3) 0.6119(2) 0.0278(11) Uani 1 1 d . . .
H50A H 0.7794 0.4223 0.5777 0.042 Uiso 1 1 calc R . .
H50B H 0.8089 0.4652 0.6306 0.042 Uiso 1 1 calc R . .
H50C H 0.7648 0.4693 0.6049 0.042 Uiso 1 1 calc R . .
O31 O 0.58701(10) 0.12078(17) 0.66925(14) 0.0229(7) Uani 1 1 d . . .
O32 O 0.61074(11) 0.20445(18) 0.72935(15) 0.0276(8) Uani 1 1 d . . .
C51 C 0.59760(15) 0.1465(3) 0.7144(2) 0.0244(10) Uani 1 1 d . . .
C52 C 0.59396(19) 0.0995(3) 0.7516(2) 0.0350(14) Uani 1 1 d . . .
C53 C 0.6052(3) 0.1388(3) 0.8026(3) 0.053(2) Uani 1 1 d . . .
H53A H 0.6312 0.1552 0.8212 0.080 Uiso 1 1 calc R . .
H53B H 0.6034 0.1087 0.8267 0.080 Uiso 1 1 calc R . .
H53C H 0.5882 0.1776 0.7925 0.080 Uiso 1 1 calc R . .
C54 C 0.6194(2) 0.0380(3) 0.7653(3) 0.052(2) Uani 1 1 d . . .
H54A H 0.6458 0.0529 0.7857 0.078 Uiso 1 1 calc R . .
H54B H 0.6125 0.0157 0.7320 0.078 Uiso 1 1 calc R . .
H54C H 0.6164 0.0059 0.7871 0.078 Uiso 1 1 calc R . .
C55 C 0.5527(3) 0.0744(4) 0.7203(3) 0.059(2) Uani 1 1 d . . .
H55A H 0.5499 0.0444 0.7434 0.088 Uiso 1 1 calc R . .
H55B H 0.5463 0.0494 0.6881 0.088 Uiso 1 1 calc R . .
H55C H 0.5358 0.1135 0.7094 0.088 Uiso 1 1 calc R . .
O33 O 0.68893(10) 0.21825(17) 0.74376(13) 0.0219(7) Uani 1 1 d . . .
O34 O 0.67983(12) 0.2847(2) 0.79306(15) 0.0338(9) Uani 1 1 d . . .
C56 C 0.69861(16) 0.2393(3) 0.7895(2) 0.0262(11) Uani 1 1 d . . .
C57 C 0.73267(18) 0.2064(3) 0.8395(2) 0.0346(13) Uani 1 1 d . . .
C58 C 0.76590(17) 0.2035(3) 0.8346(2) 0.0361(13) Uani 1 1 d . . .
H58A H 0.7585 0.1776 0.8024 0.054 Uiso 1 1 calc R . .
H58B H 0.7875 0.1813 0.8666 0.054 Uiso 1 1 calc R . .
H58C H 0.7729 0.2497 0.8318 0.054 Uiso 1 1 calc R . .
C59 C 0.7218(2) 0.1334(4) 0.8438(3) 0.0503(18) Uani 1 1 d . . .
H59A H 0.7142 0.1078 0.8114 0.075 Uiso 1 1 calc R . .
H59B H 0.7008 0.1348 0.8473 0.075 Uiso 1 1 calc R . .
H59C H 0.7436 0.1111 0.8756 0.075 Uiso 1 1 calc R . .
C60 C 0.7448(2) 0.2460(4) 0.8912(2) 0.0524(19) Uani 1 1 d . . .
H60A H 0.7516 0.2926 0.8887 0.079 Uiso 1 1 calc R . .
H60B H 0.7666 0.2236 0.9227 0.079 Uiso 1 1 calc R . .
H60C H 0.7238 0.2469 0.8949 0.079 Uiso 1 1 calc R . .
O35 O 0.60755(12) 0.3729(2) 0.71847(15) 0.0318(9) Uani 1 1 d . . .
O36 O 0.54895(15) 0.4062(3) 0.6822(2) 0.0592(15) Uani 1 1 d . . .
C61 C 0.5818(2) 0.3956(3) 0.7220(3) 0.0426(16) Uani 1 1 d . . .
C62 C 0.5940(2) 0.4123(4) 0.7798(3) 0.054(2) Uani 1 1 d . . .
C63 C 0.5591(3) 0.4329(4) 0.7781(4) 0.064(2) Uani 1 1 d . . .
H63A H 0.5414 0.3947 0.7648 0.096 Uiso 1 1 calc R . .
H63B H 0.5468 0.4719 0.7540 0.096 Uiso 1 1 calc R . .
H63C H 0.5670 0.4452 0.8145 0.096 Uiso 1 1 calc R . .
C64 C 0.6123(4) 0.3484(5) 0.8153(4) 0.100(5) Uani 1 1 d . . .
H64A H 0.5937 0.3117 0.8012 0.151 Uiso 1 1 calc R . .
H64B H 0.6212 0.3588 0.8524 0.151 Uiso 1 1 calc R . .
H64C H 0.6337 0.3340 0.8148 0.151 Uiso 1 1 calc R . .
C65 C 0.6221(3) 0.4704(6) 0.8013(3) 0.085(3) Uani 1 1 d . . .
H65A H 0.6302 0.4820 0.8378 0.127 Uiso 1 1 calc R . .
H65B H 0.6102 0.5101 0.7777 0.127 Uiso 1 1 calc R . .
H65C H 0.6441 0.4567 0.8020 0.127 Uiso 1 1 calc R . .
N6 N 0.67853(13) 0.4474(2) 0.4694(2) 0.0307(10) Uani 1 1 d . . .
O37 O 0.67790(10) 0.47779(18) 0.50584(16) 0.0273(8) Uani 1 1 d . . .
O38 O 0.66798(12) 0.38523(19) 0.46055(17) 0.0333(9) Uani 1 1 d . . .
O39 O 0.68766(16) 0.4756(2) 0.4429(2) 0.0544(14) Uani 1 1 d . . .
N7 N 0.49640(13) 0.1095(2) 0.5763(2) 0.0294(10) Uani 1 1 d . . .
O40 O 0.51839(10) 0.06949(17) 0.57448(14) 0.0216(7) Uani 1 1 d . . .
O41 O 0.50453(11) 0.17325(18) 0.58101(16) 0.0274(8) Uani 1 1 d . . .
O42 O 0.46892(14) 0.0888(2) 0.5733(3) 0.0557(14) Uani 1 1 d . . .
O43 O 0.54918(10) 0.41867(18) 0.59758(14) 0.0231(7) Uani 1 1 d D . .
H431 H 0.5710(13) 0.445(3) 0.616(2) 0.035 Uiso 1 1 d D . .
H432 H 0.5466(18) 0.409(3) 0.626(2) 0.035 Uiso 1 1 d D . .
O44 O 0.72878(10) 0.23742(17) 0.70012(14) 0.0203(7) Uani 1 1 d D . .
H441 H 0.7183(17) 0.223(3) 0.716(2) 0.030 Uiso 1 1 d D . .
H442 H 0.7532(11) 0.246(3) 0.717(2) 0.030 Uiso 1 1 d D . .
N71 N 0.83940(12) 0.2352(2) 0.78148(17) 0.0231(9) Uani 1 1 d . . .
O71 O 0.80601(10) 0.21665(19) 0.76076(15) 0.0291(8) Uani 1 1 d . . .
O72 O 0.85225(12) 0.2837(2) 0.81411(16) 0.0330(9) Uani 1 1 d . . .
O73 O 0.85920(12) 0.2058(2) 0.77096(18) 0.0365(10) Uani 1 1 d . . .
N81 N 0.4508(8) 0.243(2) 0.6733(15) 0.41(2) Uiso 1 1 d D . .
C81 C 0.4818(7) 0.2518(13) 0.6874(10) 0.204(10) Uiso 1 1 d D . .
C82 C 0.5139(4) 0.2624(7) 0.6812(6) 0.113(4) Uiso 1 1 d D . .
N82A N 0.6613(6) -0.3423(11) 0.5157(9) 0.113(7) Uiso 0.50 1 d PD B 1
C83A C 0.6519(7) -0.2943(12) 0.4862(10) 0.098(7) Uiso 0.50 1 d PD B 1
C84A C 0.6216(13) -0.251(2) 0.4371(15) 0.19(2) Uiso 0.50 1 d PD B 1
N82B N 0.6440(10) -0.2466(14) 0.4493(12) 0.126(9) Uiso 0.50 1 d PD C 2
C83B C 0.6702(13) -0.231(2) 0.450(2) 0.22(2) Uiso 0.50 1 d PD C 2
C84B C 0.7038(11) -0.188(2) 0.4626(19) 0.186(17) Uiso 0.50 1 d PD C 2
N83A N 0.7784(8) 0.5990(15) 0.4859(12) 0.146(10) Uiso 0.50 1 d PD D 1
C85A C 0.7539(8) 0.6088(16) 0.4905(13) 0.123(10) Uiso 0.50 1 d PD D 1
C86A C 0.7155(8) 0.6202(17) 0.4788(15) 0.139(12) Uiso 0.50 1 d PD D 1
N83B N 0.7272(5) 0.5724(8) 0.3758(7) 0.077(4) Uiso 0.50 1 d PD E 2
C85B C 0.7214(6) 0.5934(11) 0.4057(8) 0.080(6) Uiso 0.50 1 d PD E 2
C86B C 0.7160(8) 0.6275(12) 0.4458(10) 0.100(8) Uiso 0.50 1 d PD E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O29 2.254(4) . ?
Tb1 O1 2.323(3) . ?
Tb1 O16 2.338(3) . ?
Tb1 O11 2.344(4) . ?
Tb1 O38 2.426(4) . ?
Tb1 O5 2.432(3) . ?
Tb1 O37 2.544(3) . ?
Tb1 O20 2.573(3) . ?
Tb2 O21 2.285(3) . ?
Tb2 O5 2.376(3) . ?
Tb2 O30 2.408(3) . ?
Tb2 O8 2.457(3) . ?
Tb2 O44 2.458(3) . ?
Tb2 O20 2.474(3) . ?
Tb2 O22 2.486(3) . ?
Tb2 N5 2.587(4) . ?
Tb2 O2 2.686(3) . ?
Tb3 O18 2.269(3) . ?
Tb3 O31 2.291(3) . ?
Tb3 O9 2.330(3) . ?
Tb3 O6 2.387(3) . ?
Tb3 O7 2.431(3) . ?
Tb3 O3 2.433(3) . ?
Tb3 O41 2.451(4) . ?
Tb3 O40 2.522(3) . ?
Tb4 O35 2.265(4) . ?
Tb4 O6 2.332(3) . ?
Tb4 O32 2.338(4) . ?
Tb4 O12 2.349(4) . ?
Tb4 O34 2.443(4) . ?
Tb4 O7 2.461(3) . ?
Tb4 O33 2.470(4) . ?
Tb4 O4 2.594(3) . ?
Fe1 O2 1.989(3) . ?
Fe1 O4 2.002(3) . ?
Fe1 O6 2.006(3) . ?
Fe1 O1 2.007(3) . ?
Fe1 O3 2.007(3) . ?
Fe1 O5 2.043(3) . ?
Fe2 O2 1.933(3) . ?
Fe2 O9 1.972(3) . ?
Fe2 O21 2.015(3) . ?
Fe2 O23 2.027(3) . ?
Fe2 O8 2.039(3) . ?
Fe2 N1 2.214(4) . ?
Fe3 O4 1.893(3) . ?
Fe3 O13 1.906(4) . ?
Fe3 O11 1.943(4) . ?
Fe3 O12 1.947(3) . ?
Fe3 N2 2.214(4) . ?
Fe4 O2 1.925(3) . ?
Fe4 O17 2.020(3) . ?
Fe4 O25 2.022(3) . ?
Fe4 O1 2.035(3) . ?
Fe4 O24 2.041(3) . ?
Fe4 O20 2.123(3) . ?
Fe5 O3 1.983(3) . ?
Fe5 O15 1.989(3) . ?
Fe5 O43 1.993(4) . ?
Fe5 O4 2.004(3) . ?
Fe5 O27 2.013(3) . ?
Fe5 O7 2.072(3) . ?
Fe6 O1 1.912(3) . ?
Fe6 O16 1.976(3) . ?
Fe6 O14 2.013(3) . ?
Fe6 O15 2.057(3) . ?
Fe6 O26 2.100(3) . ?
Fe6 N3 2.170(4) . ?
Fe7 O3 1.953(3) . ?
Fe7 O18 1.955(3) . ?
Fe7 O17 2.026(3) . ?
Fe7 O14 2.044(3) . ?
Fe7 O28 2.045(3) . ?
Fe7 N4 2.261(4) . ?
O5 H5 0.83(3) . ?
O6 H6 0.88(3) . ?
O7 H7 0.88(3) . ?
N1 C1 1.475(6) . ?
N1 C5 1.485(6) . ?
N1 C3 1.493(6) . ?
C1 C2 1.523(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O8 1.426(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O9 1.432(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O10 1.416(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O10 H10 0.95(4) . ?
N2 C7 1.461(8) . ?
N2 C11 1.485(7) . ?
N2 C9 1.491(7) . ?
C7 C8 1.522(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O11 1.436(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.515(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O12 1.425(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.512(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.414(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N3 C13 1.480(6) . ?
N3 C17 1.484(6) . ?
N3 C15 1.484(6) . ?
C13 C14 1.524(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O14 1.431(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O15 1.425(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O16 1.421(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N4 C19 1.482(6) . ?
N4 C23 1.484(6) . ?
N4 C21 1.493(6) . ?
C19 C20 1.518(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O17 1.428(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O18 1.414(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.550(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O19 1.416(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O19 H19 0.88(4) . ?
N5 C25 1.473(6) . ?
N5 C27 1.485(6) . ?
N5 C29 1.491(6) . ?
C25 C26 1.519(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O20 1.455(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.509(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O21 1.410(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.518(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O22 1.454(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O22 H22 0.95(3) . ?
O23 C31 1.262(5) . ?
O24 C31 1.267(6) . ?
C31 C32 1.540(6) . ?
C32 C35 1.525(7) . ?
C32 C34 1.535(7) . ?
C32 C33 1.537(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O25 C36 1.266(5) . ?
O26 C36 1.265(6) . ?
C36 C37 1.540(6) . ?
C37 C39A 1.517(10) . ?
C37 C40B 1.518(10) . ?
C37 C38B 1.521(10) . ?
C37 C38A 1.534(9) . ?
C37 C39B 1.563(10) . ?
C37 C40A 1.571(9) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
O27 C41 1.269(6) . ?
O28 C41 1.262(6) . ?
C41 C42 1.536(7) . ?
C42 C43 1.512(7) . ?
C42 C45 1.518(9) . ?
C42 C44 1.554(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O29 C46 1.273(6) . ?
O30 C46 1.246(5) . ?
C46 C47 1.534(6) . ?
C47 C50 1.529(7) . ?
C47 C49 1.533(7) . ?
C47 C48 1.537(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O31 C51 1.275(6) . ?
O32 C51 1.239(7) . ?
C51 C52 1.540(7) . ?
C52 C54 1.528(9) . ?
C52 C53 1.540(8) . ?
C52 C55 1.545(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O33 C56 1.268(6) . ?
O34 C56 1.258(7) . ?
C56 C57 1.522(8) . ?
C57 C58 1.538(9) . ?
C57 C59 1.543(9) . ?
C57 C60 1.551(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O35 C61 1.267(7) . ?
O36 C61 1.243(9) . ?
C61 C62 1.552(9) . ?
C62 C65 1.518(13) . ?
C62 C63 1.543(11) . ?
C62 C64 1.546(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N6 O39 1.220(6) . ?
N6 O37 1.274(6) . ?
N6 O38 1.281(6) . ?
N7 O42 1.216(6) . ?
N7 O40 1.265(6) . ?
N7 O41 1.290(6) . ?
O43 H431 0.93(4) . ?
O43 H432 0.96(4) . ?
O44 H441 0.88(4) . ?
O44 H442 0.89(4) . ?
N71 O73 1.226(6) . ?
N71 O72 1.252(6) . ?
N71 O71 1.257(6) . ?
N81 C81 1.17(2) . ?
C81 C82 1.53(2) . ?
N82A C83A 1.199(19) . ?
C83A C84A 1.55(2) . ?
N82B C83B 1.17(2) . ?
C83B C84B 1.53(2) . ?
N83A C85A 1.17(2) . ?
C85A C86A 1.51(2) . ?
N83B C85B 1.150(18) . ?
C85B C86B 1.53(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
O29 Tb1 O1 144.55(11) . . ?
O29 Tb1 O16 147.29(12) . . ?
O1 Tb1 O16 68.16(11) . . ?
O29 Tb1 O11 85.38(14) . . ?
O1 Tb1 O11 103.38(11) . . ?
O16 Tb1 O11 85.18(12) . . ?
O29 Tb1 O38 82.32(15) . . ?
O1 Tb1 O38 111.39(13) . . ?
O16 Tb1 O38 82.61(13) . . ?
O11 Tb1 O38 135.27(13) . . ?
O29 Tb1 O5 81.01(12) . . ?
O1 Tb1 O5 68.97(10) . . ?
O16 Tb1 O5 125.87(11) . . ?
O11 Tb1 O5 74.22(11) . . ?
O38 Tb1 O5 144.36(12) . . ?
O29 Tb1 O37 73.58(12) . . ?
O1 Tb1 O37 140.89(11) . . ?
O16 Tb1 O37 74.27(11) . . ?
O11 Tb1 O37 83.50(12) . . ?
O38 Tb1 O37 51.77(13) . . ?
O5 Tb1 O37 147.36(12) . . ?
O29 Tb1 O20 82.30(11) . . ?
O1 Tb1 O20 69.23(10) . . ?
O16 Tb1 O20 122.90(11) . . ?
O11 Tb1 O20 140.96(11) . . ?
O38 Tb1 O20 79.38(11) . . ?
O5 Tb1 O20 67.33(10) . . ?
O37 Tb1 O20 127.23(11) . . ?
O21 Tb2 O5 132.97(11) . . ?
O21 Tb2 O30 141.90(11) . . ?
O5 Tb2 O30 80.86(11) . . ?
O21 Tb2 O8 65.75(11) . . ?
O5 Tb2 O8 91.31(11) . . ?
O30 Tb2 O8 142.10(11) . . ?
O21 Tb2 O44 129.36(11) . . ?
O5 Tb2 O44 70.78(11) . . ?
O30 Tb2 O44 71.66(12) . . ?
O8 Tb2 O44 70.76(11) . . ?
O21 Tb2 O20 90.62(11) . . ?
O5 Tb2 O20 69.84(11) . . ?
O30 Tb2 O20 85.94(11) . . ?
O8 Tb2 O20 126.09(10) . . ?
O44 Tb2 O20 137.11(11) . . ?
O21 Tb2 O22 81.75(11) . . ?
O5 Tb2 O22 141.43(11) . . ?
O30 Tb2 O22 74.96(11) . . ?
O8 Tb2 O22 89.78(11) . . ?
O44 Tb2 O22 73.28(11) . . ?
O20 Tb2 O22 136.11(11) . . ?
O21 Tb2 N5 67.74(12) . . ?
O5 Tb2 N5 134.36(12) . . ?
O30 Tb2 N5 75.49(12) . . ?
O8 Tb2 N5 130.32(11) . . ?
O44 Tb2 N5 133.57(12) . . ?
O20 Tb2 N5 70.04(11) . . ?
O22 Tb2 N5 67.07(12) . . ?
O21 Tb2 O2 67.35(10) . . ?
O5 Tb2 O2 65.62(10) . . ?
O30 Tb2 O2 140.98(10) . . ?
O8 Tb2 O2 61.54(9) . . ?
O44 Tb2 O2 112.31(10) . . ?
O20 Tb2 O2 64.70(9) . . ?
O22 Tb2 O2 144.06(10) . . ?
N5 Tb2 O2 113.92(11) . . ?
O18 Tb3 O31 146.36(12) . . ?
O18 Tb3 O9 79.49(11) . . ?
O31 Tb3 O9 86.79(12) . . ?
O18 Tb3 O6 125.77(11) . . ?
O31 Tb3 O6 80.34(12) . . ?
O9 Tb3 O6 78.63(11) . . ?
O18 Tb3 O7 121.16(11) . . ?
O31 Tb3 O7 86.17(12) . . ?
O9 Tb3 O7 147.06(11) . . ?
O6 Tb3 O7 68.47(11) . . ?
O18 Tb3 O3 66.83(10) . . ?
O31 Tb3 O3 146.79(11) . . ?
O9 Tb3 O3 104.64(10) . . ?
O6 Tb3 O3 71.83(10) . . ?
O7 Tb3 O3 67.17(10) . . ?
O18 Tb3 O41 86.61(13) . . ?
O31 Tb3 O41 83.51(13) . . ?
O9 Tb3 O41 138.28(11) . . ?
O6 Tb3 O41 138.50(12) . . ?
O7 Tb3 O41 72.54(11) . . ?
O3 Tb3 O41 105.51(11) . . ?
O18 Tb3 O40 75.42(11) . . ?
O31 Tb3 O40 73.21(12) . . ?
O9 Tb3 O40 86.59(11) . . ?
O6 Tb3 O40 150.33(11) . . ?
O7 Tb3 O40 121.72(11) . . ?
O3 Tb3 O40 137.38(11) . . ?
O41 Tb3 O40 51.77(11) . . ?
O35 Tb4 O6 149.52(13) . . ?
O35 Tb4 O32 92.64(15) . . ?
O6 Tb4 O32 90.82(12) . . ?
O35 Tb4 O12 88.84(15) . . ?
O6 Tb4 O12 100.18(12) . . ?
O32 Tb4 O12 155.55(13) . . ?
O35 Tb4 O34 83.19(13) . . ?
O6 Tb4 O34 126.84(12) . . ?
O32 Tb4 O34 75.31(14) . . ?
O12 Tb4 O34 80.64(14) . . ?
O35 Tb4 O7 82.42(13) . . ?
O6 Tb4 O7 68.83(11) . . ?
O32 Tb4 O7 77.41(12) . . ?
O12 Tb4 O7 126.92(11) . . ?
O34 Tb4 O7 148.39(13) . . ?
O35 Tb4 O33 135.80(13) . . ?
O6 Tb4 O33 74.67(11) . . ?
O32 Tb4 O33 82.79(13) . . ?
O12 Tb4 O33 79.23(12) . . ?
O34 Tb4 O33 53.04(12) . . ?
O7 Tb4 O33 137.81(11) . . ?
O35 Tb4 O4 92.68(12) . . ?
O6 Tb4 O4 66.49(10) . . ?
O32 Tb4 O4 140.71(12) . . ?
O12 Tb4 O4 63.46(11) . . ?
O34 Tb4 O4 143.98(13) . . ?
O7 Tb4 O4 64.80(11) . . ?
O33 Tb4 O4 118.18(11) . . ?
O2 Fe1 O4 170.57(13) . . ?
O2 Fe1 O6 87.54(13) . . ?
O4 Fe1 O6 85.05(13) . . ?
O2 Fe1 O1 83.52(12) . . ?
O4 Fe1 O1 104.32(13) . . ?
O6 Fe1 O1 169.80(13) . . ?
O2 Fe1 O3 100.90(12) . . ?
O4 Fe1 O3 84.89(13) . . ?
O6 Fe1 O3 89.60(13) . . ?
O1 Fe1 O3 87.29(12) . . ?
O2 Fe1 O5 86.20(13) . . ?
O4 Fe1 O5 89.50(13) . . ?
O6 Fe1 O5 100.94(13) . . ?
O1 Fe1 O5 83.39(13) . . ?
O3 Fe1 O5 167.60(13) . . ?
O2 Fe2 O9 97.37(13) . . ?
O2 Fe2 O21 89.33(13) . . ?
O9 Fe2 O21 172.21(13) . . ?
O2 Fe2 O23 99.61(13) . . ?
O9 Fe2 O23 95.83(13) . . ?
O21 Fe2 O23 86.90(13) . . ?
O2 Fe2 O8 83.21(12) . . ?
O9 Fe2 O8 97.83(13) . . ?
O21 Fe2 O8 78.96(13) . . ?
O23 Fe2 O8 165.58(13) . . ?
O2 Fe2 N1 164.41(14) . . ?
O9 Fe2 N1 78.93(13) . . ?
O21 Fe2 N1 93.55(14) . . ?
O23 Fe2 N1 95.85(14) . . ?
O8 Fe2 N1 82.32(13) . . ?
O4 Fe3 O13 101.30(15) . . ?
O4 Fe3 O11 109.65(15) . . ?
O13 Fe3 O11 115.71(16) . . ?
O4 Fe3 O12 85.55(14) . . ?
O13 Fe3 O12 121.82(17) . . ?
O11 Fe3 O12 115.64(16) . . ?
O4 Fe3 N2 164.59(17) . . ?
O13 Fe3 N2 80.77(16) . . ?
O11 Fe3 N2 82.54(17) . . ?
O12 Fe3 N2 80.52(16) . . ?
O2 Fe4 O17 97.78(13) . . ?
O2 Fe4 O25 170.11(13) . . ?
O17 Fe4 O25 91.44(13) . . ?
O2 Fe4 O1 84.39(12) . . ?
O17 Fe4 O1 87.63(12) . . ?
O25 Fe4 O1 92.47(12) . . ?
O2 Fe4 O24 96.11(13) . . ?
O17 Fe4 O24 90.10(13) . . ?
O25 Fe4 O24 87.40(13) . . ?
O1 Fe4 O24 177.72(13) . . ?
O2 Fe4 O20 86.09(13) . . ?
O17 Fe4 O20 170.61(12) . . ?
O25 Fe4 O20 84.26(12) . . ?
O1 Fe4 O20 84.23(12) . . ?
O24 Fe4 O20 98.02(13) . . ?
O3 Fe5 O15 90.37(13) . . ?
O3 Fe5 O43 175.44(14) . . ?
O15 Fe5 O43 93.75(14) . . ?
O3 Fe5 O4 85.45(13) . . ?
O15 Fe5 O4 87.94(14) . . ?
O43 Fe5 O4 92.73(14) . . ?
O3 Fe5 O27 94.63(13) . . ?
O15 Fe5 O27 98.74(14) . . ?
O43 Fe5 O27 86.69(14) . . ?
O4 Fe5 O27 173.31(14) . . ?
O3 Fe5 O7 83.12(13) . . ?
O15 Fe5 O7 169.51(13) . . ?
O43 Fe5 O7 92.52(14) . . ?
O4 Fe5 O7 83.36(14) . . ?
O27 Fe5 O7 90.01(14) . . ?
O1 Fe6 O16 84.39(13) . . ?
O1 Fe6 O14 112.94(13) . . ?
O16 Fe6 O14 161.42(13) . . ?
O1 Fe6 O15 97.77(13) . . ?
O16 Fe6 O15 97.22(14) . . ?
O14 Fe6 O15 87.35(13) . . ?
O1 Fe6 O26 96.20(13) . . ?
O16 Fe6 O26 85.77(14) . . ?
O14 Fe6 O26 85.70(13) . . ?
O15 Fe6 O26 165.94(13) . . ?
O1 Fe6 N3 163.56(14) . . ?
O16 Fe6 N3 80.03(14) . . ?
O14 Fe6 N3 83.19(13) . . ?
O15 Fe6 N3 79.12(14) . . ?
O26 Fe6 N3 87.92(14) . . ?
O3 Fe7 O18 83.14(13) . . ?
O3 Fe7 O17 96.86(13) . . ?
O18 Fe7 O17 100.23(13) . . ?
O3 Fe7 O14 100.30(13) . . ?
O18 Fe7 O14 174.62(13) . . ?
O17 Fe7 O14 83.54(13) . . ?
O3 Fe7 O28 97.74(13) . . ?
O18 Fe7 O28 88.61(14) . . ?
O17 Fe7 O28 163.74(13) . . ?
O14 Fe7 O28 86.83(13) . . ?
O3 Fe7 N4 161.65(13) . . ?
O18 Fe7 N4 79.43(13) . . ?
O17 Fe7 N4 80.75(13) . . ?
O14 Fe7 N4 97.51(13) . . ?
O28 Fe7 N4 87.58(14) . . ?
Fe6 O1 Fe1 124.34(17) . . ?
Fe6 O1 Fe4 120.21(15) . . ?
Fe1 O1 Fe4 93.66(12) . . ?
Fe6 O1 Tb1 105.03(13) . . ?
Fe1 O1 Tb1 104.37(13) . . ?
Fe4 O1 Tb1 107.56(14) . . ?
Fe4 O2 Fe2 125.14(16) . . ?
Fe4 O2 Fe1 97.69(13) . . ?
Fe2 O2 Fe1 134.92(16) . . ?
Fe4 O2 Tb2 103.25(12) . . ?
Fe2 O2 Tb2 86.34(11) . . ?
Fe1 O2 Tb2 97.85(11) . . ?
Fe7 O3 Fe5 122.31(15) . . ?
Fe7 O3 Fe1 131.15(16) . . ?
Fe5 O3 Fe1 94.89(12) . . ?
Fe7 O3 Tb3 101.79(12) . . ?
Fe5 O3 Tb3 105.54(13) . . ?
Fe1 O3 Tb3 96.42(12) . . ?
Fe3 O4 Fe1 126.31(19) . . ?
Fe3 O4 Fe5 130.52(17) . . ?
Fe1 O4 Fe5 94.38(13) . . ?
Fe3 O4 Tb4 97.13(13) . . ?
Fe1 O4 Tb4 98.89(12) . . ?
Fe5 O4 Tb4 103.49(14) . . ?
Fe1 O5 Tb2 106.82(13) . . ?
Fe1 O5 Tb1 99.54(12) . . ?
Tb2 O5 Tb1 111.00(13) . . ?
Fe1 O5 H5 123(4) . . ?
Tb2 O5 H5 106(4) . . ?
Tb1 O5 H5 110(4) . . ?
Fe1 O6 Tb4 107.94(13) . . ?
Fe1 O6 Tb3 97.91(13) . . ?
Tb4 O6 Tb3 108.97(13) . . ?
Fe1 O6 H6 115(4) . . ?
Tb4 O6 H6 112(4) . . ?
Tb3 O6 H6 113(4) . . ?
Fe5 O7 Tb3 102.82(13) . . ?
Fe5 O7 Tb4 106.07(14) . . ?
Tb3 O7 Tb4 103.47(12) . . ?
Fe5 O7 H7 109(4) . . ?
Tb3 O7 H7 116(4) . . ?
Tb4 O7 H7 117(4) . . ?
C1 N1 C5 113.4(4) . . ?
C1 N1 C3 113.1(4) . . ?
C5 N1 C3 109.9(4) . . ?
C1 N1 Fe2 103.7(3) . . ?
C5 N1 Fe2 113.8(3) . . ?
C3 N1 Fe2 102.2(3) . . ?
N1 C1 C2 109.9(4) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O8 C2 C1 110.5(4) . . ?
O8 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
O8 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 O8 Fe2 112.1(3) . . ?
C2 O8 Tb2 121.8(3) . . ?
Fe2 O8 Tb2 90.56(11) . . ?
N1 C3 C4 109.7(4) . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O9 C4 C3 111.3(4) . . ?
O9 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
O9 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 O9 Fe2 117.7(3) . . ?
C4 O9 Tb3 113.5(3) . . ?
Fe2 O9 Tb3 127.32(14) . . ?
N1 C5 C6 118.6(4) . . ?
N1 C5 H5A 107.7 . . ?
C6 C5 H5A 107.7 . . ?
N1 C5 H5B 107.7 . . ?
C6 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
O10 C6 C5 112.3(4) . . ?
O10 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
O10 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 O10 H10 114(4) . . ?
C7 N2 C11 113.4(5) . . ?
C7 N2 C9 113.8(5) . . ?
C11 N2 C9 112.0(5) . . ?
C7 N2 Fe3 104.7(3) . . ?
C11 N2 Fe3 106.2(3) . . ?
C9 N2 Fe3 105.8(3) . . ?
N2 C7 C8 109.0(5) . . ?
N2 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O11 C8 C7 109.1(5) . . ?
O11 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O11 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 O11 Fe3 112.7(3) . . ?
C8 O11 Tb1 122.1(3) . . ?
Fe3 O11 Tb1 125.10(15) . . ?
N2 C9 C10 108.6(5) . . ?
N2 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
N2 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
O12 C10 C9 108.5(4) . . ?
O12 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O12 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C10 O12 Fe3 117.1(3) . . ?
C10 O12 Tb4 134.3(4) . . ?
Fe3 O12 Tb4 104.06(15) . . ?
N2 C11 C12 107.7(4) . . ?
N2 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
N2 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O13 C12 C11 108.8(5) . . ?
O13 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O13 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C12 O13 Fe3 115.9(3) . . ?
C13 N3 C17 115.0(4) . . ?
C13 N3 C15 112.1(4) . . ?
C17 N3 C15 112.2(4) . . ?
C13 N3 Fe6 102.8(3) . . ?
C17 N3 Fe6 104.0(3) . . ?
C15 N3 Fe6 110.0(3) . . ?
N3 C13 C14 108.8(4) . . ?
N3 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N3 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O14 C14 C13 108.8(4) . . ?
O14 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
O14 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 O14 Fe6 111.7(3) . . ?
C14 O14 Fe7 129.7(3) . . ?
Fe6 O14 Fe7 108.58(14) . . ?
N3 C15 C16 110.6(4) . . ?
N3 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O15 C16 C15 107.9(4) . . ?
O15 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
O15 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C16 O15 Fe5 124.8(3) . . ?
C16 O15 Fe6 109.2(3) . . ?
Fe5 O15 Fe6 125.21(15) . . ?
N3 C17 C18 108.7(4) . . ?
N3 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
N3 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O16 C18 C17 109.8(4) . . ?
O16 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
O16 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 O16 Fe6 118.1(3) . . ?
C18 O16 Tb1 139.1(3) . . ?
Fe6 O16 Tb1 102.41(13) . . ?
C19 N4 C23 112.2(4) . . ?
C19 N4 C21 111.2(4) . . ?
C23 N4 C21 111.4(4) . . ?
C19 N4 Fe7 105.1(3) . . ?
C23 N4 Fe7 112.0(3) . . ?
C21 N4 Fe7 104.5(3) . . ?
N4 C19 C20 109.1(4) . . ?
N4 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
N4 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O17 C20 C19 108.6(4) . . ?
O17 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O17 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C20 O17 Fe4 118.0(3) . . ?
C20 O17 Fe7 109.5(3) . . ?
Fe4 O17 Fe7 130.71(16) . . ?
N4 C21 C22 108.2(4) . . ?
N4 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
N4 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O18 C22 C21 108.9(4) . . ?
O18 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O18 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 O18 Fe7 118.8(3) . . ?
C22 O18 Tb3 132.7(3) . . ?
Fe7 O18 Tb3 107.77(13) . . ?
N4 C23 C24 116.6(4) . . ?
N4 C23 H23A 108.1 . . ?
C24 C23 H23A 108.1 . . ?
N4 C23 H23B 108.1 . . ?
C24 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
O19 C24 C23 112.7(4) . . ?
O19 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
O19 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 O19 H19 109(5) . . ?
C25 N5 C27 110.2(4) . . ?
C25 N5 C29 109.1(4) . . ?
C27 N5 C29 111.6(4) . . ?
C25 N5 Tb2 104.8(3) . . ?
C27 N5 Tb2 111.3(3) . . ?
C29 N5 Tb2 109.7(3) . . ?
N5 C25 C26 113.4(4) . . ?
N5 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N5 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
O20 C26 C25 111.7(4) . . ?
O20 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
O20 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C26 O20 Fe4 113.1(3) . . ?
C26 O20 Tb2 116.1(2) . . ?
Fe4 O20 Tb2 104.71(12) . . ?
C26 O20 Tb1 120.2(2) . . ?
Fe4 O20 Tb1 96.63(12) . . ?
Tb2 O20 Tb1 103.45(11) . . ?
N5 C27 C28 112.4(4) . . ?
N5 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
N5 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
O21 C28 C27 109.7(4) . . ?
O21 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
O21 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 O21 Fe2 139.1(3) . . ?
C28 O21 Tb2 124.6(3) . . ?
Fe2 O21 Tb2 96.29(12) . . ?
N5 C29 C30 111.6(4) . . ?
N5 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N5 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
O22 C30 C29 109.9(4) . . ?
O22 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
O22 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 O22 Tb2 120.6(3) . . ?
C30 O22 H22 99(4) . . ?
Tb2 O22 H22 107(4) . . ?
C31 O23 Fe2 125.8(3) . . ?
C31 O24 Fe4 133.7(3) . . ?
O23 C31 O24 124.8(4) . . ?
O23 C31 C32 118.1(4) . . ?
O24 C31 C32 117.1(4) . . ?
C35 C32 C34 109.7(4) . . ?
C35 C32 C33 108.1(4) . . ?
C34 C32 C33 110.1(4) . . ?
C35 C32 C31 111.2(4) . . ?
C34 C32 C31 109.3(4) . . ?
C33 C32 C31 108.5(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O25 Fe4 133.0(3) . . ?
C36 O26 Fe6 132.5(3) . . ?
O26 C36 O25 124.6(4) . . ?
O26 C36 C37 118.5(4) . . ?
O25 C36 C37 116.9(4) . . ?
C39A C37 C40B 86.1(8) . . ?
C39A C37 C38B 122.1(7) . . ?
C40B C37 C38B 111.1(8) . . ?
C39A C37 C38A 111.0(7) . . ?
C40B C37 C38A 128.0(8) . . ?
C38B C37 C38A 18.6(5) . . ?
C39A C37 C36 114.7(6) . . ?
C40B C37 C36 106.6(6) . . ?
C38B C37 C36 112.0(5) . . ?
C38A C37 C36 109.0(5) . . ?
C39A C37 C39B 21.3(6) . . ?
C40B C37 C39B 107.4(8) . . ?
C38B C37 C39B 111.2(8) . . ?
C38A C37 C39B 96.0(7) . . ?
C36 C37 C39B 108.2(6) . . ?
C39A C37 C40A 108.3(7) . . ?
C40B C37 C40A 24.6(5) . . ?
C38B C37 C40A 89.9(7) . . ?
C38A C37 C40A 108.2(7) . . ?
C36 C37 C40A 105.4(5) . . ?
C39B C37 C40A 128.8(7) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C41 O27 Fe5 137.2(3) . . ?
C41 O28 Fe7 131.8(3) . . ?
O28 C41 O27 124.4(4) . . ?
O28 C41 C42 117.2(4) . . ?
O27 C41 C42 118.3(4) . . ?
C43 C42 C45 109.6(5) . . ?
C43 C42 C41 110.3(4) . . ?
C45 C42 C41 106.8(4) . . ?
C43 C42 C44 109.2(5) . . ?
C45 C42 C44 111.4(5) . . ?
C41 C42 C44 109.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O29 Tb1 144.5(3) . . ?
C46 O30 Tb2 135.7(3) . . ?
O30 C46 O29 123.6(4) . . ?
O30 C46 C47 120.1(4) . . ?
O29 C46 C47 116.3(4) . . ?
C50 C47 C49 110.4(4) . . ?
C50 C47 C46 110.4(4) . . ?
C49 C47 C46 106.8(4) . . ?
C50 C47 C48 109.2(4) . . ?
C49 C47 C48 110.1(4) . . ?
C46 C47 C48 109.9(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O31 Tb3 135.4(3) . . ?
C51 O32 Tb4 133.8(3) . . ?
O32 C51 O31 124.2(5) . . ?
O32 C51 C52 120.4(5) . . ?
O31 C51 C52 115.3(5) . . ?
C54 C52 C51 108.1(5) . . ?
C54 C52 C53 111.5(5) . . ?
C51 C52 C53 109.4(5) . . ?
C54 C52 C55 108.3(6) . . ?
C51 C52 C55 108.4(5) . . ?
C53 C52 C55 111.1(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O33 Tb4 92.3(3) . . ?
C56 O34 Tb4 93.8(3) . . ?
O34 C56 O33 120.6(5) . . ?
O34 C56 C57 121.4(5) . . ?
O33 C56 C57 118.0(5) . . ?
O34 C56 Tb4 59.8(3) . . ?
O33 C56 Tb4 61.0(3) . . ?
C57 C56 Tb4 173.5(4) . . ?
C56 C57 C58 110.1(5) . . ?
C56 C57 C59 108.3(5) . . ?
C58 C57 C59 109.0(5) . . ?
C56 C57 C60 111.2(5) . . ?
C58 C57 C60 109.4(5) . . ?
C59 C57 C60 108.8(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O35 Tb4 149.1(5) . . ?
O36 C61 O35 123.4(6) . . ?
O36 C61 C62 121.0(6) . . ?
O35 C61 C62 115.6(6) . . ?
C65 C62 C63 110.4(7) . . ?
C65 C62 C64 110.7(9) . . ?
C63 C62 C64 109.6(8) . . ?
C65 C62 C61 108.0(7) . . ?
C63 C62 C61 109.5(7) . . ?
C64 C62 C61 108.6(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O39 N6 O37 122.8(5) . . ?
O39 N6 O38 120.7(5) . . ?
O37 N6 O38 116.5(4) . . ?
N6 O37 Tb1 93.1(3) . . ?
N6 O38 Tb1 98.5(3) . . ?
O42 N7 O40 121.6(5) . . ?
O42 N7 O41 121.9(5) . . ?
O40 N7 O41 116.5(4) . . ?
N7 O40 Tb3 94.5(3) . . ?
N7 O41 Tb3 97.2(3) . . ?
Fe5 O43 H431 113(4) . . ?
Fe5 O43 H432 117(4) . . ?
H431 O43 H432 99(5) . . ?
Tb2 O44 H441 119(4) . . ?
Tb2 O44 H442 109(4) . . ?
H441 O44 H442 125(6) . . ?
O73 N71 O72 120.7(5) . . ?
O73 N71 O71 121.0(4) . . ?
O72 N71 O71 118.3(4) . . ?
N81 C81 C82 157(3) . . ?
N82A C83A C84A 152(3) . . ?
N82B C83B C84B 158(5) . . ?
N83A C85A C86A 163(4) . . ?
N83B C85B C86B 174(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O12 0.83(3) 2.54(5) 3.182(5) 135(5) .
O6 H6 O8 0.88(3) 1.80(4) 2.609(4) 152(5) .
O10 H10 O72 0.95(4) 1.90(4) 2.811(6) 162(7) 4_646
O19 H19 O72 0.88(4) 1.98(4) 2.830(6) 162(7) 8_455
O22 H22 O71 0.95(3) 1.85(4) 2.719(5) 152(5) .
O43 H431 O13 0.93(4) 1.65(4) 2.560(5) 163(6) .
O43 H432 O36 0.96(4) 1.64(4) 2.594(6) 168(6) .
O44 H441 O33 0.88(4) 1.90(4) 2.755(5) 162(6) .
O44 H442 O71 0.89(4) 1.96(4) 2.771(5) 151(6) .

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         5.976
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.138


####################################################################### 
# 
# 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_fe7gd4brs
_database_code_depnum_ccdc_archive 'CCDC 929496'
_audit_update_record             
;
2013-03-15 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
#TrackingRef 'DP_fe7ln4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H133 Fe7 Gd4 N7 O44, N O3, 3.5(C2 H3 N)'
_chemical_formula_sum            'C72 H143.5 Fe7 Gd4 N11.5 O47'
_chemical_formula_weight         2942.43

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.357(5)
_cell_length_b                   19.735(2)
_cell_length_c                   30.376(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.406(4)
_cell_angle_gamma                90.00
_cell_volume                     21185(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      29.52

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11760
_exptl_absorpt_coefficient_mu    3.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker AXS Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         "sealed tube'"
_diffrn_radiation_monochromator  microfocus
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            107863
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         29.72
_reflns_number_total             29758
_reflns_number_gt                23970
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The methylene C-atoms C(1), C(3) and C(5) showed twofold (89:11) disorder
corresponding to rotation of part of the ligand about Fe(2)-N(1). The
minor components of these atoms were refined isotropically, with
geometrical similarity restraints:
SADI N1 C1B N1 C3B N1 C5B
SADI C1B C2 C3B C4 C5B C6
The t-butyl group of one of the pivalate ligands was twofold (54:46)
disordered: the partial occuapncy methyl carbons were refined
isotropically without restraints.
O-H distances were restrained:
DFIX 0.92 0.04 O5 H5 O6 H6 O7 H7 O10 H10 O19 H19 O22 H22
DFIX 0.92 0.04 O43 H431 O43 H432 O44 H441 O44 H442
One of the lattice MeCN had its C-atoms disordered. Refinemt with
restrained applied to gemeotry and thermal parameters of the disordered
atoms:
SADI 0.01 N81 C81A N81 C81B
SADI 0.01 C81A C82A C81B C82B
SADI 0.02 N81 C82A N81 C82B
SIMU 0.02 C81A C81B
SIMU 0.02 C82A C82B
The remaining lattice MeCN (2.5 per cluster) were badly disordered and
treated using SQUEEZE (see below).
The largest peak (2.54 e Ang⁻³) in the final difference map was near
Fe(5), and appears to result from minor disroder of this metal atom.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.232 -0.250 557 119 '5 MeCN (= 110 e)'
2 0.500 0.268 0.250 554 118 '5 MeCN (= 110 e)'
3 0.500 0.732 -0.250 557 119 '5 MeCN (= 110 e)'
4 1.000 0.768 0.250 554 118 '5 MeCN (= 110 e)'
5 0.000 0.076 0.250 39 4 ' '
6 0.500 0.576 0.250 39 4 ' '
7 0.000 0.924 0.750 39 4 ' '
8 0.500 0.424 0.750 39 4 ' '
_platon_squeeze_details          
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0233P)²+28.8231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         29758
_refine_ls_number_parameters     1244
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.061
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.340877(4) 0.128528(7) 0.467165(6) 0.01419(4) Uani 1 1 d . . .
Gd2 Gd 0.295695(4) 0.301789(7) 0.389772(6) 0.01125(3) Uani 1 1 d . A .
Gd3 Gd 0.438717(4) 0.338679(7) 0.414990(6) 0.01104(3) Uani 1 1 d . . .
Gd4 Gd 0.370316(4) 0.213889(8) 0.302874(6) 0.01477(4) Uani 1 1 d . . .
Fe1 Fe 0.384051(11) 0.23414(2) 0.428300(17) 0.01055(9) Uani 1 1 d . . .
Fe2 Fe 0.361486(11) 0.41113(2) 0.428405(17) 0.01032(9) Uani 1 1 d . A .
Fe3 Fe 0.358262(12) 0.07934(2) 0.361572(18) 0.01673(10) Uani 1 1 d . . .
Fe4 Fe 0.386127(11) 0.28568(2) 0.520918(17) 0.01111(9) Uani 1 1 d . A .
Fe5 Fe 0.446977(12) 0.16221(2) 0.438049(18) 0.01367(9) Uani 1 1 d . . .
Fe6 Fe 0.436128(11) 0.13975(2) 0.545695(17) 0.01241(9) Uani 1 1 d . A .
Fe7 Fe 0.478332(11) 0.27603(2) 0.541916(17) 0.01115(9) Uani 1 1 d . . .
O1 O 0.39386(5) 0.19606(10) 0.49639(8) 0.0123(4) Uani 1 1 d . . .
O2 O 0.37078(5) 0.31762(10) 0.45117(8) 0.0107(4) Uani 1 1 d . . .
O3 O 0.44035(5) 0.24518(10) 0.46885(8) 0.0119(4) Uani 1 1 d . . .
O4 O 0.39054(6) 0.15573(10) 0.39256(8) 0.0146(4) Uani 1 1 d . . .
O5 O 0.33007(6) 0.20356(10) 0.39578(9) 0.0139(4) Uani 1 1 d D . .
H5 H 0.3194(9) 0.1874(17) 0.3658(12) 0.017 Uiso 1 1 d D . .
O6 O 0.37694(6) 0.28864(10) 0.36765(8) 0.0116(4) Uani 1 1 d D . .
H6 H 0.3588(8) 0.3154(15) 0.3555(13) 0.014 Uiso 1 1 d D . .
O7 O 0.43734(6) 0.22775(11) 0.37836(9) 0.0146(4) Uani 1 1 d D . .
H7 H 0.4544(9) 0.2236(17) 0.3720(14) 0.018 Uiso 1 1 d D . .
N1 N 0.34479(7) 0.50607(12) 0.38050(10) 0.0134(5) Uani 1 1 d D . .
C1A C 0.32753(10) 0.48156(17) 0.32503(14) 0.0160(7) Uani 0.89 1 d P A 1
H1A H 0.3477 0.4702 0.3203 0.019 Uiso 0.89 1 calc PR A 1
H1B H 0.3117 0.5178 0.2990 0.019 Uiso 0.89 1 calc PR A 1
C1B C 0.3052(6) 0.4878(10) 0.3318(9) 0.014(5) Uiso 0.11 1 d PD A 2
H1C H 0.2871 0.4927 0.3415 0.016 Uiso 0.11 1 calc PR A 2
H1D H 0.2975 0.5197 0.3020 0.016 Uiso 0.11 1 calc PR A 2
C2 C 0.30335(8) 0.41936(15) 0.31362(12) 0.0170(7) Uani 1 1 d D . .
H2A H 0.2808 0.4324 0.3124 0.020 Uiso 0.89 1 calc PR A 1
H2B H 0.2946 0.4003 0.2780 0.020 Uiso 0.89 1 calc PR A 1
H2C H 0.2765 0.4052 0.2911 0.020 Uiso 0.11 1 d PR A 2
H2D H 0.3122 0.4197 0.2900 0.020 Uiso 0.11 1 d PR A 2
O8 O 0.32447(6) 0.36938(10) 0.35446(8) 0.0123(4) Uani 1 1 d . A .
C3A C 0.38211(9) 0.54004(17) 0.40498(15) 0.0158(7) Uani 0.89 1 d P A 1
H3A H 0.3911 0.5585 0.4409 0.019 Uiso 0.89 1 calc PR A 1
H3B H 0.3793 0.5781 0.3817 0.019 Uiso 0.89 1 calc PR A 1
C3B C 0.3728(6) 0.5161(15) 0.3664(9) 0.021(6) Uiso 0.11 1 d PD A 2
H3C H 0.3638 0.4918 0.3324 0.025 Uiso 0.11 1 calc PR A 2
H3D H 0.3747 0.5649 0.3608 0.025 Uiso 0.11 1 calc PR A 2
C4 C 0.41045(9) 0.48972(15) 0.41081(13) 0.0171(7) Uani 1 1 d D . .
H4A H 0.4087 0.4884 0.3769 0.021 Uiso 0.89 1 calc PR A 1
H4B H 0.4363 0.5046 0.4402 0.021 Uiso 0.89 1 calc PR A 1
H4C H 0.4276 0.4878 0.3993 0.021 Uiso 0.11 1 d PR A 2
H4D H 0.4220 0.5192 0.4430 0.021 Uiso 0.11 1 d PR A 2
O9 O 0.40407(6) 0.42355(10) 0.42261(8) 0.0131(4) Uani 1 1 d . A .
C5A C 0.31913(10) 0.54994(17) 0.38577(16) 0.0168(7) Uani 0.89 1 d P A 1
H5A H 0.3278 0.5484 0.4239 0.020 Uiso 0.89 1 calc PR A 1
H5B H 0.2936 0.5295 0.3638 0.020 Uiso 0.89 1 calc PR A 1
C5B C 0.3385(8) 0.5659(11) 0.4058(9) 0.015(6) Uiso 0.11 1 d PD A 2
H5C H 0.3261 0.5489 0.4227 0.018 Uiso 0.11 1 calc PR A 2
H5D H 0.3636 0.5839 0.4352 0.018 Uiso 0.11 1 calc PR A 2
C6 C 0.31541(10) 0.62363(16) 0.36961(14) 0.0231(7) Uani 1 1 d D . .
H6A H 0.2993 0.6473 0.3781 0.028 Uiso 0.89 1 calc PR A 1
H6B H 0.3407 0.6450 0.3911 0.028 Uiso 0.89 1 calc PR A 1
H6C H 0.2939 0.6278 0.3725 0.028 Uiso 0.11 1 d PR A 2
H6D H 0.3312 0.6644 0.3874 0.028 Uiso 0.11 1 d PR A 2
O10 O 0.29959(7) 0.63173(12) 0.31441(10) 0.0285(6) Uani 1 1 d D A .
H10 H 0.3129(10) 0.6602(18) 0.3086(16) 0.034 Uiso 1 1 d D . .
N2 N 0.31613(8) 0.00357(14) 0.30448(12) 0.0244(7) Uani 1 1 d . . .
C7 C 0.29215(10) -0.00767(18) 0.32362(16) 0.0311(9) Uani 1 1 d . . .
H7A H 0.2800 -0.0528 0.3116 0.037 Uiso 1 1 calc R . .
H7B H 0.2720 0.0271 0.3081 0.037 Uiso 1 1 calc R . .
C8 C 0.31600(10) -0.00376(17) 0.38468(15) 0.0270(8) Uani 1 1 d . . .
H8A H 0.2995 -0.0049 0.3973 0.032 Uiso 1 1 calc R . .
H8B H 0.3334 -0.0431 0.4004 0.032 Uiso 1 1 calc R . .
O11 O 0.33739(6) 0.05797(11) 0.40185(9) 0.0206(5) Uani 1 1 d . . .
C9 C 0.29614(10) 0.03493(18) 0.25017(15) 0.0351(10) Uani 1 1 d . . .
H9A H 0.2710 0.0135 0.2256 0.042 Uiso 1 1 calc R . .
H9B H 0.3109 0.0279 0.2350 0.042 Uiso 1 1 calc R . .
C10 C 0.29139(10) 0.11015(18) 0.25475(16) 0.0356(10) Uani 1 1 d . . .
H10A H 0.2831 0.1334 0.2207 0.043 Uiso 1 1 calc R . .
H10B H 0.2720 0.1177 0.2618 0.043 Uiso 1 1 calc R . .
O12 O 0.32709(6) 0.13629(11) 0.29840(9) 0.0215(5) Uani 1 1 d . . .
C11 C 0.33790(10) -0.05732(16) 0.30950(14) 0.0265(8) Uani 1 1 d . . .
H11A H 0.3238 -0.0833 0.2753 0.032 Uiso 1 1 calc R . .
H11B H 0.3419 -0.0870 0.3387 0.032 Uiso 1 1 calc R . .
C12 C 0.37561(10) -0.03429(17) 0.32235(15) 0.0279(8) Uani 1 1 d . . .
H12A H 0.3928 -0.0736 0.3331 0.034 Uiso 1 1 calc R . .
H12B H 0.3720 -0.0131 0.2901 0.034 Uiso 1 1 calc R . .
O13 O 0.39165(6) 0.01358(11) 0.36550(9) 0.0227(5) Uani 1 1 d . . .
N3 N 0.47234(7) 0.05330(12) 0.59004(10) 0.0155(6) Uani 1 1 d . . .
C13 C 0.50783(8) 0.08580(15) 0.63467(13) 0.0176(7) Uani 1 1 d . . .
H13A H 0.5288 0.0525 0.6517 0.021 Uiso 1 1 calc R . .
H13B H 0.5047 0.1027 0.6625 0.021 Uiso 1 1 calc R . .
C14 C 0.51696(8) 0.14467(15) 0.61136(13) 0.0179(7) Uani 1 1 d . . .
H14A H 0.5398 0.1687 0.6408 0.022 Uiso 1 1 calc R . .
H14B H 0.5221 0.1273 0.5856 0.022 Uiso 1 1 calc R . .
O14 O 0.48557(6) 0.19027(10) 0.58427(8) 0.0149(5) Uani 1 1 d . . .
C15 C 0.47870(9) 0.01374(15) 0.55436(13) 0.0191(7) Uani 1 1 d . . .
H15A H 0.4762 -0.0352 0.5588 0.023 Uiso 1 1 calc R . .
H15B H 0.5047 0.0221 0.5649 0.023 Uiso 1 1 calc R . .
C16 C 0.45028(9) 0.03361(15) 0.49557(13) 0.0182(7) Uani 1 1 d . . .
H16A H 0.4587 0.0168 0.4734 0.022 Uiso 1 1 calc R . .
H16B H 0.4252 0.0136 0.4815 0.022 Uiso 1 1 calc R . .
O15 O 0.44774(6) 0.10576(10) 0.49297(9) 0.0156(5) Uani 1 1 d . . .
C17 C 0.45139(9) 0.01508(16) 0.60668(13) 0.0197(7) Uani 1 1 d . . .
H17A H 0.4530 0.0389 0.6366 0.024 Uiso 1 1 calc R . .
H17B H 0.4626 -0.0306 0.6195 0.024 Uiso 1 1 calc R . .
C18 C 0.40997(9) 0.00904(15) 0.55815(14) 0.0209(7) Uani 1 1 d . . .
H18A H 0.4073 -0.0281 0.5343 0.025 Uiso 1 1 calc R . .
H18B H 0.3940 -0.0019 0.5708 0.025 Uiso 1 1 calc R . .
O16 O 0.39771(6) 0.07094(10) 0.52897(9) 0.0167(5) Uani 1 1 d . . .
N4 N 0.51689(7) 0.34367(12) 0.61349(10) 0.0125(5) Uani 1 1 d . . .
C19 C 0.49268(8) 0.37037(16) 0.62953(13) 0.0165(6) Uani 1 1 d . . .
H19A H 0.4801 0.4127 0.6095 0.020 Uiso 1 1 calc R . .
H19B H 0.5085 0.3808 0.6686 0.020 Uiso 1 1 calc R . .
C20 C 0.46307(8) 0.31799(16) 0.61710(12) 0.0146(6) Uani 1 1 d . . .
H20A H 0.4754 0.2768 0.6392 0.017 Uiso 1 1 calc R . .
H20B H 0.4459 0.3363 0.6257 0.017 Uiso 1 1 calc R . .
O17 O 0.44215(6) 0.30156(10) 0.56105(8) 0.0131(4) Uani 1 1 d . . .
C21 C 0.52781(8) 0.39841(15) 0.59155(12) 0.0142(6) Uani 1 1 d . . .
H21A H 0.5483 0.3823 0.5889 0.017 Uiso 1 1 calc R . .
H21B H 0.5373 0.4380 0.6161 0.017 Uiso 1 1 calc R . .
C22 C 0.49374(9) 0.41869(15) 0.53622(12) 0.0164(7) Uani 1 1 d . . .
H22A H 0.4754 0.4437 0.5395 0.020 Uiso 1 1 calc R . .
H22B H 0.5016 0.4484 0.5181 0.020 Uiso 1 1 calc R . .
O18 O 0.47689(6) 0.35850(10) 0.50565(8) 0.0129(4) Uani 1 1 d . . .
C23 C 0.55042(8) 0.30720(16) 0.65873(12) 0.0167(7) Uani 1 1 d . . .
H23A H 0.5622 0.2818 0.6439 0.020 Uiso 1 1 calc R . .
H23B H 0.5415 0.2735 0.6732 0.020 Uiso 1 1 calc R . .
C24 C 0.58090(9) 0.35011(18) 0.70557(14) 0.0240(8) Uani 1 1 d . . .
H24A H 0.5687 0.3838 0.7150 0.029 Uiso 1 1 calc R . .
H24B H 0.5970 0.3206 0.7374 0.029 Uiso 1 1 calc R . .
O19 O 0.60421(6) 0.38463(12) 0.69404(11) 0.0280(6) Uani 1 1 d D . .
H19 H 0.6174(11) 0.3560(19) 0.6922(17) 0.042 Uiso 1 1 d D . .
N5 N 0.26381(7) 0.33999(13) 0.43608(10) 0.0151(5) Uani 1 1 d . . .
C25 C 0.27202(8) 0.28568(16) 0.47486(13) 0.0173(7) Uani 1 1 d . . .
H25A H 0.2572 0.2449 0.4546 0.021 Uiso 1 1 calc R . .
H25B H 0.2637 0.3005 0.4975 0.021 Uiso 1 1 calc R . .
C26 C 0.31385(8) 0.26678(16) 0.51147(13) 0.0165(7) Uani 1 1 d . . .
H26A H 0.3282 0.3045 0.5368 0.020 Uiso 1 1 calc R . .
H26B H 0.3170 0.2264 0.5330 0.020 Uiso 1 1 calc R . .
O20 O 0.32930(6) 0.25253(10) 0.48118(8) 0.0142(4) Uani 1 1 d . . .
C27 C 0.28032(9) 0.40479(16) 0.46632(13) 0.0176(7) Uani 1 1 d . . .
H27A H 0.3013 0.3945 0.5042 0.021 Uiso 1 1 calc R . .
H27B H 0.2607 0.4301 0.4666 0.021 Uiso 1 1 calc R . .
C28 C 0.29514(9) 0.44869(15) 0.44146(13) 0.0155(6) Uani 1 1 d . A .
H28A H 0.2738 0.4723 0.4093 0.019 Uiso 1 1 calc R . .
H28B H 0.3125 0.4834 0.4679 0.019 Uiso 1 1 calc R . .
O21 O 0.31436(6) 0.40864(10) 0.42632(8) 0.0143(4) Uani 1 1 d . . .
C29 C 0.22232(8) 0.34555(16) 0.39555(13) 0.0181(7) Uani 1 1 d . . .
H29A H 0.2110 0.3678 0.4122 0.022 Uiso 1 1 calc R . .
H29B H 0.2113 0.2996 0.3839 0.022 Uiso 1 1 calc R . .
C30 C 0.21293(9) 0.38592(17) 0.34702(13) 0.0203(7) Uani 1 1 d . A .
H30A H 0.1855 0.3823 0.3181 0.024 Uiso 1 1 calc R . .
H30B H 0.2190 0.4343 0.3570 0.024 Uiso 1 1 calc R . .
O22 O 0.23429(6) 0.36080(11) 0.32759(9) 0.0171(5) Uani 1 1 d D . .
H22 H 0.2181(9) 0.3333(16) 0.3029(13) 0.021 Uiso 1 1 d D . .
O23 O 0.38681(6) 0.45679(10) 0.50108(8) 0.0147(4) Uani 1 1 d . . .
O24 O 0.38055(6) 0.37662(10) 0.54763(8) 0.0155(5) Uani 1 1 d . . .
C31 C 0.38519(8) 0.43800(16) 0.53920(12) 0.0150(6) Uani 1 1 d . A .
C32 C 0.38978(9) 0.49164(16) 0.57936(13) 0.0177(7) Uani 1 1 d . . .
C33 C 0.43085(9) 0.48893(18) 0.62893(14) 0.0261(8) Uani 1 1 d . A .
H33A H 0.4477 0.4997 0.6182 0.039 Uiso 1 1 calc R . .
H33B H 0.4366 0.4434 0.6446 0.039 Uiso 1 1 calc R . .
H33C H 0.4346 0.5220 0.6557 0.039 Uiso 1 1 calc R . .
C34 C 0.36301(11) 0.47531(19) 0.59535(15) 0.0295(8) Uani 1 1 d . A .
H34A H 0.3660 0.5094 0.6210 0.044 Uiso 1 1 calc R . .
H34B H 0.3691 0.4304 0.6122 0.044 Uiso 1 1 calc R . .
H34C H 0.3368 0.4757 0.5631 0.044 Uiso 1 1 calc R . .
C35 C 0.38148(10) 0.56259(17) 0.55482(14) 0.0244(8) Uani 1 1 d . A .
H35A H 0.3986 0.5726 0.5445 0.037 Uiso 1 1 calc R . .
H35B H 0.3852 0.5959 0.5814 0.037 Uiso 1 1 calc R . .
H35C H 0.3552 0.5647 0.5228 0.037 Uiso 1 1 calc R . .
O25 O 0.39318(6) 0.24343(10) 0.58692(8) 0.0150(5) Uani 1 1 d . . .
O26 O 0.43671(6) 0.16238(11) 0.61361(9) 0.0169(5) Uani 1 1 d . . .
C36 C 0.41596(8) 0.19883(15) 0.61999(12) 0.0148(6) Uani 1 1 d . A .
C37 C 0.41857(9) 0.19230(17) 0.67236(13) 0.0197(7) Uani 1 1 d . . .
C38A C 0.37884(19) 0.1824(4) 0.6585(3) 0.0235(16) Uiso 0.54 1 d P A 1
H38A H 0.3625 0.2198 0.6356 0.035 Uiso 0.54 1 calc PR A 1
H38B H 0.3802 0.1817 0.6919 0.035 Uiso 0.54 1 calc PR A 1
H38C H 0.3683 0.1394 0.6393 0.035 Uiso 0.54 1 calc PR A 1
C39A C 0.4443(2) 0.1366(4) 0.7078(3) 0.0302(17) Uiso 0.54 1 d P A 1
H39A H 0.4451 0.1348 0.7407 0.045 Uiso 0.54 1 calc PR A 1
H39B H 0.4698 0.1450 0.7174 0.045 Uiso 0.54 1 calc PR A 1
H39C H 0.4349 0.0933 0.6885 0.045 Uiso 0.54 1 calc PR A 1
C40A C 0.4353(2) 0.2619(4) 0.7038(3) 0.0305(17) Uiso 0.54 1 d P A 1
H40A H 0.4190 0.2993 0.6808 0.046 Uiso 0.54 1 calc PR A 1
H40B H 0.4608 0.2684 0.7132 0.046 Uiso 0.54 1 calc PR A 1
H40C H 0.4363 0.2608 0.7369 0.046 Uiso 0.54 1 calc PR A 1
C38B C 0.3817(2) 0.2084(5) 0.6640(4) 0.027(2) Uiso 0.46 1 d P A 2
H38D H 0.3623 0.1761 0.6384 0.040 Uiso 0.46 1 calc PR A 2
H38E H 0.3738 0.2545 0.6497 0.040 Uiso 0.46 1 calc PR A 2
H38F H 0.3848 0.2052 0.6986 0.040 Uiso 0.46 1 calc PR A 2
C39B C 0.4317(3) 0.1174(4) 0.6947(4) 0.0275(19) Uiso 0.46 1 d P A 2
H39D H 0.4121 0.0853 0.6693 0.041 Uiso 0.46 1 calc PR A 2
H39E H 0.4358 0.1135 0.7299 0.041 Uiso 0.46 1 calc PR A 2
H39F H 0.4553 0.1073 0.6986 0.041 Uiso 0.46 1 calc PR A 2
C40B C 0.4491(3) 0.2399(5) 0.7124(4) 0.035(2) Uiso 0.46 1 d P A 2
H40D H 0.4730 0.2281 0.7176 0.052 Uiso 0.46 1 calc PR A 2
H40E H 0.4523 0.2363 0.7470 0.052 Uiso 0.46 1 calc PR A 2
H40F H 0.4421 0.2865 0.6989 0.052 Uiso 0.46 1 calc PR A 2
O27 O 0.50325(6) 0.17414(11) 0.47749(9) 0.0182(5) Uani 1 1 d . . .
O28 O 0.52493(6) 0.24681(10) 0.54575(8) 0.0164(5) Uani 1 1 d . . .
C41 C 0.52894(8) 0.21062(15) 0.51516(13) 0.0156(6) Uani 1 1 d . . .
C42 C 0.56813(9) 0.20912(16) 0.52590(14) 0.0209(7) Uani 1 1 d . . .
C43 C 0.58516(10) 0.28029(17) 0.53977(16) 0.0291(9) Uani 1 1 d . . .
H43A H 0.6099 0.2792 0.5458 0.044 Uiso 1 1 calc R . .
H43B H 0.5881 0.2962 0.5726 0.044 Uiso 1 1 calc R . .
H43C H 0.5683 0.3111 0.5098 0.044 Uiso 1 1 calc R . .
C44 C 0.56513(12) 0.1827(2) 0.4766(2) 0.0468(13) Uani 1 1 d . . .
H44A H 0.5903 0.1825 0.4838 0.070 Uiso 1 1 calc R . .
H44B H 0.5482 0.2121 0.4456 0.070 Uiso 1 1 calc R . .
H44C H 0.5549 0.1365 0.4685 0.070 Uiso 1 1 calc R . .
C45 C 0.59262(11) 0.1623(2) 0.5745(2) 0.0462(12) Uani 1 1 d . . .
H45A H 0.6180 0.1592 0.5827 0.069 Uiso 1 1 calc R . .
H45B H 0.5812 0.1171 0.5660 0.069 Uiso 1 1 calc R . .
H45C H 0.5943 0.1807 0.6058 0.069 Uiso 1 1 calc R . .
O29 O 0.27676(6) 0.12515(12) 0.41268(10) 0.0277(6) Uani 1 1 d . . .
O30 O 0.24743(6) 0.21764(10) 0.36427(9) 0.0171(5) Uani 1 1 d . . .
C46 C 0.24732(9) 0.15760(15) 0.37801(13) 0.0157(6) Uani 1 1 d . A .
C47 C 0.20971(8) 0.11927(16) 0.35132(13) 0.0174(7) Uani 1 1 d . . .
C48 C 0.17839(9) 0.16700(18) 0.34116(16) 0.0282(9) Uani 1 1 d . A .
H48A H 0.1762 0.2052 0.3189 0.042 Uiso 1 1 calc R . .
H48B H 0.1846 0.1839 0.3757 0.042 Uiso 1 1 calc R . .
H48C H 0.1543 0.1424 0.3223 0.042 Uiso 1 1 calc R . .
C49 C 0.20028(10) 0.0924(2) 0.29776(15) 0.0319(9) Uani 1 1 d . A .
H49A H 0.1975 0.1304 0.2750 0.048 Uiso 1 1 calc R . .
H49B H 0.1765 0.0667 0.2793 0.048 Uiso 1 1 calc R . .
H49C H 0.2207 0.0626 0.3045 0.048 Uiso 1 1 calc R . .
C50 C 0.21365(9) 0.06062(18) 0.38683(15) 0.0264(8) Uani 1 1 d . A .
H50A H 0.2195 0.0784 0.4210 0.040 Uiso 1 1 calc R . .
H50B H 0.2341 0.0306 0.3941 0.040 Uiso 1 1 calc R . .
H50C H 0.1899 0.0351 0.3682 0.040 Uiso 1 1 calc R . .
O31 O 0.41372(6) 0.38149(11) 0.33007(9) 0.0217(5) Uani 1 1 d . . .
O32 O 0.39050(7) 0.29774(12) 0.27019(9) 0.0244(5) Uani 1 1 d . . .
C51 C 0.40421(9) 0.35588(17) 0.28596(13) 0.0195(7) Uani 1 1 d . . .
C52 C 0.40974(11) 0.40109(18) 0.24994(15) 0.0303(9) Uani 1 1 d . . .
C53 C 0.39887(14) 0.3628(2) 0.19937(17) 0.0432(11) Uani 1 1 d . . .
H53A H 0.3728 0.3463 0.1805 0.065 Uiso 1 1 calc R . .
H53B H 0.4160 0.3242 0.2095 0.065 Uiso 1 1 calc R . .
H53C H 0.4008 0.3931 0.1755 0.065 Uiso 1 1 calc R . .
C54 C 0.38479(15) 0.4639(2) 0.23549(17) 0.0498(13) Uani 1 1 d . . .
H54A H 0.3582 0.4502 0.2150 0.075 Uiso 1 1 calc R . .
H54B H 0.3884 0.4948 0.2136 0.075 Uiso 1 1 calc R . .
H54C H 0.3918 0.4870 0.2687 0.075 Uiso 1 1 calc R . .
C55 C 0.45107(14) 0.4233(3) 0.28205(19) 0.0586(15) Uani 1 1 d . . .
H55A H 0.4547 0.4535 0.2599 0.088 Uiso 1 1 calc R . .
H55B H 0.4673 0.3833 0.2922 0.088 Uiso 1 1 calc R . .
H55C H 0.4577 0.4472 0.3147 0.088 Uiso 1 1 calc R . .
O33 O 0.31152(6) 0.28175(11) 0.25543(9) 0.0192(5) Uani 1 1 d . . .
O34 O 0.32099(7) 0.21853(12) 0.20486(10) 0.0282(6) Uani 1 1 d . . .
C56 C 0.30216(10) 0.26286(17) 0.20898(14) 0.0223(7) Uani 1 1 d . . .
C57 C 0.26814(10) 0.29725(19) 0.15897(14) 0.0297(9) Uani 1 1 d . . .
C58 C 0.23458(10) 0.2992(2) 0.16345(15) 0.0331(9) Uani 1 1 d . . .
H58A H 0.2417 0.3250 0.1956 0.050 Uiso 1 1 calc R . .
H58B H 0.2278 0.2528 0.1664 0.050 Uiso 1 1 calc R . .
H58C H 0.2129 0.3209 0.1312 0.050 Uiso 1 1 calc R . .
C59 C 0.28009(12) 0.3696(2) 0.15715(17) 0.0424(11) Uani 1 1 d . . .
H59A H 0.2875 0.3937 0.1901 0.064 Uiso 1 1 calc R . .
H59B H 0.2589 0.3933 0.1257 0.064 Uiso 1 1 calc R . .
H59C H 0.3016 0.3682 0.1545 0.064 Uiso 1 1 calc R . .
C60 C 0.25677(13) 0.2590(3) 0.10829(16) 0.0513(13) Uani 1 1 d . . .
H60A H 0.2500 0.2124 0.1104 0.077 Uiso 1 1 calc R . .
H60B H 0.2780 0.2585 0.1051 0.077 Uiso 1 1 calc R . .
H60C H 0.2350 0.2814 0.0766 0.077 Uiso 1 1 calc R . .
O35 O 0.39449(7) 0.12855(12) 0.28084(10) 0.0287(6) Uani 1 1 d . . .
O36 O 0.45312(10) 0.0942(2) 0.31801(14) 0.0735(12) Uani 1 1 d . . .
C61 C 0.42061(14) 0.1063(2) 0.27794(18) 0.0438(11) Uani 1 1 d . . .
C62 C 0.41017(17) 0.0911(3) 0.2213(2) 0.0602(15) Uani 1 1 d . . .
C63 C 0.44394(17) 0.0677(3) 0.2237(2) 0.0664(16) Uani 1 1 d . . .
H63A H 0.4624 0.1047 0.2369 0.100 Uiso 1 1 calc R . .
H63B H 0.4360 0.0542 0.1875 0.100 Uiso 1 1 calc R . .
H63C H 0.4555 0.0289 0.2482 0.100 Uiso 1 1 calc R . .
C64 C 0.3936(2) 0.1566(3) 0.1873(2) 0.095(3) Uani 1 1 d . . .
H64A H 0.4132 0.1917 0.2027 0.142 Uiso 1 1 calc R . .
H64B H 0.3723 0.1723 0.1877 0.142 Uiso 1 1 calc R . .
H64C H 0.3848 0.1472 0.1501 0.142 Uiso 1 1 calc R . .
C65 C 0.37972(18) 0.0345(3) 0.1962(2) 0.083(2) Uani 1 1 d . . .
H65A H 0.3723 0.0243 0.1597 0.125 Uiso 1 1 calc R . .
H65B H 0.3575 0.0499 0.1943 0.125 Uiso 1 1 calc R . .
H65C H 0.3901 -0.0063 0.2186 0.125 Uiso 1 1 calc R . .
N6 N 0.32023(9) 0.05095(17) 0.52749(14) 0.0342(8) Uani 1 1 d . . .
O37 O 0.32172(7) 0.02128(12) 0.49174(11) 0.0295(6) Uani 1 1 d . . .
O38 O 0.32983(8) 0.11287(13) 0.53629(11) 0.0330(6) Uani 1 1 d . . .
O39 O 0.30992(11) 0.02178(16) 0.55259(16) 0.0626(10) Uani 1 1 d . . .
N7 N 0.50516(8) 0.39168(15) 0.42485(13) 0.0262(7) Uani 1 1 d . . .
O40 O 0.48265(6) 0.43151(11) 0.42573(9) 0.0194(5) Uani 1 1 d . . .
O41 O 0.49691(7) 0.32846(12) 0.41937(10) 0.0254(6) Uani 1 1 d . . .
O42 O 0.53326(8) 0.41171(15) 0.42893(15) 0.0544(9) Uani 1 1 d . . .
O43 O 0.45173(6) 0.08205(11) 0.40143(10) 0.0201(5) Uani 1 1 d D . .
H431 H 0.4321(9) 0.0555(17) 0.3862(15) 0.030 Uiso 1 1 d D . .
H432 H 0.4555(10) 0.0937(18) 0.3746(14) 0.030 Uiso 1 1 d D . .
O44 O 0.27087(6) 0.26256(12) 0.29785(9) 0.0180(5) Uani 1 1 d D . .
H441 H 0.2812(10) 0.2734(18) 0.2810(14) 0.027 Uiso 1 1 d D . .
H442 H 0.2484(8) 0.2507(18) 0.2732(13) 0.027 Uiso 1 1 d D . .
N71 N 0.16036(8) 0.26424(14) 0.21747(11) 0.0223(6) Uani 1 1 d . . .
O71 O 0.19369(6) 0.28414(12) 0.23724(10) 0.0260(6) Uani 1 1 d . . .
O72 O 0.14783(7) 0.21436(12) 0.18599(11) 0.0315(6) Uani 1 1 d . . .
O73 O 0.14043(7) 0.29352(13) 0.22862(11) 0.0328(6) Uani 1 1 d . . .
N81 N 0.27241(18) -0.0722(3) 0.6214(3) 0.123(3) Uani 1 1 d D . .
C81A C 0.2845(4) -0.1016(8) 0.5963(6) 0.114(5) Uiso 0.60 1 d PDU B 1
C82A C 0.2952(5) -0.1347(8) 0.5616(6) 0.136(6) Uiso 0.60 1 d PDU B 1
C81B C 0.2614(8) -0.0940(19) 0.5731(9) 0.210(13) Uiso 0.40 1 d PDU B 2
C82B C 0.2701(7) -0.1202(12) 0.5337(8) 0.134(8) Uiso 0.40 1 d PDU B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O29 2.267(2) . ?
Gd1 O1 2.341(2) . ?
Gd1 O16 2.351(2) . ?
Gd1 O11 2.356(2) . ?
Gd1 O38 2.429(3) . ?
Gd1 O5 2.437(2) . ?
Gd1 O37 2.539(2) . ?
Gd1 O20 2.583(2) . ?
Gd2 O21 2.301(2) . ?
Gd2 O5 2.387(2) . ?
Gd2 O30 2.421(2) . ?
Gd2 O8 2.457(2) . ?
Gd2 O44 2.464(2) . ?
Gd2 O20 2.468(2) . ?
Gd2 O22 2.487(2) . ?
Gd2 N5 2.590(3) . ?
Gd2 O2 2.672(2) . ?
Gd3 O18 2.279(2) . ?
Gd3 O31 2.303(2) . ?
Gd3 O9 2.349(2) . ?
Gd3 O6 2.399(2) . ?
Gd3 O3 2.440(2) . ?
Gd3 O7 2.441(2) . ?
Gd3 O41 2.457(2) . ?
Gd3 O40 2.524(2) . ?
Gd4 O35 2.280(2) . ?
Gd4 O6 2.340(2) . ?
Gd4 O32 2.345(2) . ?
Gd4 O12 2.363(2) . ?
Gd4 O7 2.461(2) . ?
Gd4 O34 2.463(2) . ?
Gd4 O33 2.472(2) . ?
Gd4 O4 2.596(2) . ?
Fe1 O6 1.997(2) . ?
Fe1 O2 1.998(2) . ?
Fe1 O1 2.001(2) . ?
Fe1 O4 2.002(2) . ?
Fe1 O3 2.010(2) . ?
Fe1 O5 2.034(2) . ?
Fe2 O2 1.9295(19) . ?
Fe2 O9 1.969(2) . ?
Fe2 O21 2.008(2) . ?
Fe2 O23 2.020(2) . ?
Fe2 O8 2.030(2) . ?
Fe2 N1 2.221(3) . ?
Fe3 O4 1.895(2) . ?
Fe3 O13 1.896(2) . ?
Fe3 O12 1.941(2) . ?
Fe3 O11 1.943(2) . ?
Fe3 N2 2.216(3) . ?
Fe4 O2 1.922(2) . ?
Fe4 O17 2.013(2) . ?
Fe4 O1 2.021(2) . ?
Fe4 O25 2.024(2) . ?
Fe4 O24 2.041(2) . ?
Fe4 O20 2.124(2) . ?
Fe5 O3 1.988(2) . ?
Fe5 O15 1.990(2) . ?
Fe5 O4 1.999(2) . ?
Fe5 O43 2.012(2) . ?
Fe5 O27 2.014(2) . ?
Fe5 O7 2.063(2) . ?
Fe6 O1 1.912(2) . ?
Fe6 O16 1.974(2) . ?
Fe6 O14 2.013(2) . ?
Fe6 O15 2.050(2) . ?
Fe6 O26 2.097(2) . ?
Fe6 N3 2.177(2) . ?
Fe7 O3 1.942(2) . ?
Fe7 O18 1.946(2) . ?
Fe7 O17 2.027(2) . ?
Fe7 O14 2.037(2) . ?
Fe7 O28 2.038(2) . ?
Fe7 N4 2.256(2) . ?
O5 H5 0.81(3) . ?
O6 H6 0.83(3) . ?
O7 H7 0.87(3) . ?
N1 C1A 1.474(4) . ?
N1 C5A 1.490(4) . ?
N1 C3A 1.492(4) . ?
N1 C3B 1.52(2) . ?
N1 C5B 1.52(2) . ?
N1 C1B 1.524(19) . ?
C1A C2 1.518(4) . ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C1B C2 1.444(19) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2 O8 1.426(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9901 . ?
C2 H2D 0.9898 . ?
C3A C4 1.509(5) . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
C3B C4 1.486(19) . ?
C3B H3C 0.9900 . ?
C3B H3D 0.9900 . ?
C4 O9 1.423(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9898 . ?
C4 H4D 0.9901 . ?
C5A C6 1.513(5) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C5B C6 1.494(19) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6 O10 1.405(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9899 . ?
C6 H6D 0.9901 . ?
O10 H10 0.89(3) . ?
N2 C7 1.473(5) . ?
N2 C11 1.480(4) . ?
N2 C9 1.483(5) . ?
C7 C8 1.514(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O11 1.434(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O12 1.429(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.428(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N3 C17 1.477(4) . ?
N3 C13 1.483(4) . ?
N3 C15 1.486(4) . ?
C13 C14 1.527(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O14 1.429(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O15 1.427(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O16 1.419(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N4 C21 1.484(4) . ?
N4 C23 1.485(4) . ?
N4 C19 1.487(4) . ?
C19 C20 1.516(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O17 1.427(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.513(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O18 1.422(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O19 1.421(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O19 H19 0.83(3) . ?
N5 C25 1.476(4) . ?
N5 C29 1.482(4) . ?
N5 C27 1.493(4) . ?
C25 C26 1.526(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O20 1.445(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.515(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O21 1.405(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.509(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O22 1.444(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O22 H22 0.86(3) . ?
O23 C31 1.256(4) . ?
O24 C31 1.278(4) . ?
C31 C32 1.538(4) . ?
C32 C33 1.528(5) . ?
C32 C35 1.528(5) . ?
C32 C34 1.530(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O25 C36 1.269(3) . ?
O26 C36 1.251(4) . ?
C36 C37 1.533(5) . ?
C37 C39A 1.490(8) . ?
C37 C40B 1.501(9) . ?
C37 C38B 1.503(9) . ?
C37 C38A 1.531(8) . ?
C37 C39B 1.587(9) . ?
C37 C40A 1.588(8) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
O27 C41 1.262(4) . ?
O28 C41 1.261(4) . ?
C41 C42 1.534(4) . ?
C42 C44 1.519(5) . ?
C42 C43 1.528(4) . ?
C42 C45 1.531(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O29 C46 1.262(4) . ?
O30 C46 1.257(4) . ?
C46 C47 1.535(4) . ?
C47 C50 1.523(5) . ?
C47 C49 1.525(5) . ?
C47 C48 1.530(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O31 C51 1.257(4) . ?
O32 C51 1.253(4) . ?
C51 C52 1.535(5) . ?
C52 C53 1.521(5) . ?
C52 C55 1.526(6) . ?
C52 C54 1.533(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O33 C56 1.277(4) . ?
O34 C56 1.251(4) . ?
C56 C57 1.532(5) . ?
C57 C60 1.518(5) . ?
C57 C59 1.531(6) . ?
C57 C58 1.538(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O35 C61 1.265(5) . ?
O36 C61 1.240(5) . ?
C61 C62 1.533(6) . ?
C62 C63 1.497(7) . ?
C62 C64 1.547(7) . ?
C62 C65 1.551(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N6 O39 1.228(4) . ?
N6 O37 1.268(4) . ?
N6 O38 1.269(4) . ?
N7 O42 1.217(4) . ?
N7 O40 1.265(4) . ?
N7 O41 1.282(4) . ?
O43 H431 0.87(3) . ?
O43 H432 0.95(3) . ?
O44 H441 0.88(3) . ?
O44 H442 0.85(3) . ?
N71 O73 1.239(4) . ?
N71 O72 1.256(4) . ?
N71 O71 1.264(3) . ?
N81 C81A 1.288(12) . ?
N81 C81B 1.326(14) . ?
C81A C82A 1.522(14) . ?
C81B C82B 1.539(16) . ?

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
O29 Gd1 O1 144.34(7) . . ?
O29 Gd1 O16 147.48(8) . . ?
O1 Gd1 O16 68.17(7) . . ?
O29 Gd1 O11 85.10(9) . . ?
O1 Gd1 O11 103.06(7) . . ?
O16 Gd1 O11 85.01(8) . . ?
O29 Gd1 O38 81.65(9) . . ?
O1 Gd1 O38 112.72(8) . . ?
O16 Gd1 O38 83.60(8) . . ?
O11 Gd1 O38 134.77(8) . . ?
O29 Gd1 O5 81.14(8) . . ?
O1 Gd1 O5 68.41(7) . . ?
O16 Gd1 O5 125.21(7) . . ?
O11 Gd1 O5 73.99(8) . . ?
O38 Gd1 O5 144.51(8) . . ?
O29 Gd1 O37 73.65(8) . . ?
O1 Gd1 O37 141.22(7) . . ?
O16 Gd1 O37 74.47(7) . . ?
O11 Gd1 O37 83.26(9) . . ?
O38 Gd1 O37 51.52(9) . . ?
O5 Gd1 O37 147.28(8) . . ?
O29 Gd1 O20 82.82(8) . . ?
O1 Gd1 O20 68.89(7) . . ?
O16 Gd1 O20 122.71(7) . . ?
O11 Gd1 O20 140.81(7) . . ?
O38 Gd1 O20 79.84(8) . . ?
O5 Gd1 O20 67.38(7) . . ?
O37 Gd1 O20 127.85(8) . . ?
O21 Gd2 O5 132.69(7) . . ?
O21 Gd2 O30 141.30(7) . . ?
O5 Gd2 O30 81.55(7) . . ?
O21 Gd2 O8 65.64(7) . . ?
O5 Gd2 O8 91.24(7) . . ?
O30 Gd2 O8 142.77(7) . . ?
O21 Gd2 O44 129.45(8) . . ?
O5 Gd2 O44 71.03(7) . . ?
O30 Gd2 O44 72.10(8) . . ?
O8 Gd2 O44 71.03(7) . . ?
O21 Gd2 O20 90.27(7) . . ?
O5 Gd2 O20 70.04(7) . . ?
O30 Gd2 O20 85.83(7) . . ?
O8 Gd2 O20 125.94(7) . . ?
O44 Gd2 O20 137.46(7) . . ?
O21 Gd2 O22 81.94(7) . . ?
O5 Gd2 O22 141.68(7) . . ?
O30 Gd2 O22 74.43(7) . . ?
O8 Gd2 O22 90.30(7) . . ?
O44 Gd2 O22 73.37(8) . . ?
O20 Gd2 O22 135.51(7) . . ?
O21 Gd2 N5 67.69(8) . . ?
O5 Gd2 N5 134.49(8) . . ?
O30 Gd2 N5 74.88(8) . . ?
O8 Gd2 N5 130.15(7) . . ?
O44 Gd2 N5 133.36(8) . . ?
O20 Gd2 N5 69.91(7) . . ?
O22 Gd2 N5 66.61(8) . . ?
O21 Gd2 O2 67.06(6) . . ?
O5 Gd2 O2 65.63(6) . . ?
O30 Gd2 O2 141.40(6) . . ?
O8 Gd2 O2 61.30(6) . . ?
O44 Gd2 O2 112.55(7) . . ?
O20 Gd2 O2 64.81(6) . . ?
O22 Gd2 O2 144.16(6) . . ?
N5 Gd2 O2 113.86(7) . . ?
O18 Gd3 O31 146.26(8) . . ?
O18 Gd3 O9 79.44(7) . . ?
O31 Gd3 O9 86.32(8) . . ?
O18 Gd3 O6 124.88(7) . . ?
O31 Gd3 O6 80.91(8) . . ?
O9 Gd3 O6 78.28(7) . . ?
O18 Gd3 O3 66.47(7) . . ?
O31 Gd3 O3 147.21(7) . . ?
O9 Gd3 O3 104.18(7) . . ?
O6 Gd3 O3 71.29(7) . . ?
O18 Gd3 O7 120.91(7) . . ?
O31 Gd3 O7 86.97(8) . . ?
O9 Gd3 O7 146.75(7) . . ?
O6 Gd3 O7 68.50(7) . . ?
O3 Gd3 O7 67.10(7) . . ?
O18 Gd3 O41 86.83(8) . . ?
O31 Gd3 O41 83.86(8) . . ?
O9 Gd3 O41 138.46(7) . . ?
O6 Gd3 O41 138.92(8) . . ?
O3 Gd3 O41 105.77(7) . . ?
O7 Gd3 O41 72.80(7) . . ?
O18 Gd3 O40 75.75(7) . . ?
O31 Gd3 O40 73.07(8) . . ?
O9 Gd3 O40 86.99(7) . . ?
O6 Gd3 O40 150.83(7) . . ?
O3 Gd3 O40 137.37(7) . . ?
O7 Gd3 O40 121.83(7) . . ?
O41 Gd3 O40 51.55(7) . . ?
O35 Gd4 O6 149.25(8) . . ?
O35 Gd4 O32 92.81(9) . . ?
O6 Gd4 O32 90.98(8) . . ?
O35 Gd4 O12 89.35(9) . . ?
O6 Gd4 O12 99.43(8) . . ?
O32 Gd4 O12 155.72(8) . . ?
O35 Gd4 O7 81.96(8) . . ?
O6 Gd4 O7 69.08(7) . . ?
O32 Gd4 O7 77.71(8) . . ?
O12 Gd4 O7 126.50(7) . . ?
O35 Gd4 O34 84.12(8) . . ?
O6 Gd4 O34 126.20(7) . . ?
O32 Gd4 O34 74.79(8) . . ?
O12 Gd4 O34 81.39(8) . . ?
O7 Gd4 O34 148.39(8) . . ?
O35 Gd4 O33 136.33(8) . . ?
O6 Gd4 O33 74.42(7) . . ?
O32 Gd4 O33 83.26(8) . . ?
O12 Gd4 O33 78.57(7) . . ?
O7 Gd4 O33 138.16(7) . . ?
O34 Gd4 O33 52.80(8) . . ?
O35 Gd4 O4 92.77(8) . . ?
O6 Gd4 O4 66.05(7) . . ?
O32 Gd4 O4 140.75(7) . . ?
O12 Gd4 O4 63.14(7) . . ?
O7 Gd4 O4 64.71(7) . . ?
O34 Gd4 O4 144.45(8) . . ?
O33 Gd4 O4 117.29(7) . . ?
O6 Fe1 O2 87.43(8) . . ?
O6 Fe1 O1 169.29(8) . . ?
O2 Fe1 O1 83.21(8) . . ?
O6 Fe1 O4 84.90(9) . . ?
O2 Fe1 O4 170.23(8) . . ?
O1 Fe1 O4 104.94(9) . . ?
O6 Fe1 O3 89.46(8) . . ?
O2 Fe1 O3 100.94(8) . . ?
O1 Fe1 O3 87.24(8) . . ?
O4 Fe1 O3 85.05(8) . . ?
O6 Fe1 O5 101.10(8) . . ?
O2 Fe1 O5 86.07(8) . . ?
O1 Fe1 O5 83.47(9) . . ?
O4 Fe1 O5 89.48(9) . . ?
O3 Fe1 O5 167.65(8) . . ?
O2 Fe2 O9 98.00(8) . . ?
O2 Fe2 O21 89.15(8) . . ?
O9 Fe2 O21 171.93(9) . . ?
O2 Fe2 O23 99.58(9) . . ?
O9 Fe2 O23 95.63(9) . . ?
O21 Fe2 O23 86.81(9) . . ?
O2 Fe2 O8 82.85(8) . . ?
O9 Fe2 O8 97.62(9) . . ?
O21 Fe2 O8 79.48(9) . . ?
O23 Fe2 O8 166.06(9) . . ?
O2 Fe2 N1 164.35(9) . . ?
O9 Fe2 N1 78.64(9) . . ?
O21 Fe2 N1 93.47(9) . . ?
O23 Fe2 N1 95.97(9) . . ?
O8 Fe2 N1 82.47(9) . . ?
O4 Fe3 O13 101.30(9) . . ?
O4 Fe3 O12 85.48(9) . . ?
O13 Fe3 O12 121.85(11) . . ?
O4 Fe3 O11 109.83(10) . . ?
O13 Fe3 O11 115.41(10) . . ?
O12 Fe3 O11 115.88(10) . . ?
O4 Fe3 N2 164.23(11) . . ?
O13 Fe3 N2 80.82(10) . . ?
O12 Fe3 N2 80.26(10) . . ?
O11 Fe3 N2 82.70(11) . . ?
O2 Fe4 O17 98.17(9) . . ?
O2 Fe4 O1 84.62(8) . . ?
O17 Fe4 O1 87.70(8) . . ?
O2 Fe4 O25 169.68(9) . . ?
O17 Fe4 O25 91.58(8) . . ?
O1 Fe4 O25 92.44(9) . . ?
O2 Fe4 O24 96.00(9) . . ?
O17 Fe4 O24 90.09(8) . . ?
O1 Fe4 O24 177.77(9) . . ?
O25 Fe4 O24 87.31(9) . . ?
O2 Fe4 O20 85.86(8) . . ?
O17 Fe4 O20 170.98(8) . . ?
O1 Fe4 O20 84.64(8) . . ?
O25 Fe4 O20 84.02(8) . . ?
O24 Fe4 O20 97.54(8) . . ?
O3 Fe5 O15 90.18(9) . . ?
O3 Fe5 O4 85.72(8) . . ?
O15 Fe5 O4 87.87(9) . . ?
O3 Fe5 O43 175.59(9) . . ?
O15 Fe5 O43 93.79(10) . . ?
O4 Fe5 O43 92.51(9) . . ?
O3 Fe5 O27 94.55(8) . . ?
O15 Fe5 O27 98.09(9) . . ?
O4 Fe5 O27 174.03(10) . . ?
O43 Fe5 O27 86.79(9) . . ?
O3 Fe5 O7 83.47(9) . . ?
O15 Fe5 O7 169.74(9) . . ?
O4 Fe5 O7 83.63(9) . . ?
O43 Fe5 O7 92.33(10) . . ?
O27 Fe5 O7 90.48(9) . . ?
O1 Fe6 O16 85.14(8) . . ?
O1 Fe6 O14 112.47(8) . . ?
O16 Fe6 O14 161.06(9) . . ?
O1 Fe6 O15 97.82(9) . . ?
O16 Fe6 O15 97.27(9) . . ?
O14 Fe6 O15 87.49(9) . . ?
O1 Fe6 O26 96.11(9) . . ?
O16 Fe6 O26 85.81(9) . . ?
O14 Fe6 O26 85.41(9) . . ?
O15 Fe6 O26 165.94(8) . . ?
O1 Fe6 N3 163.83(9) . . ?
O16 Fe6 N3 79.55(9) . . ?
O14 Fe6 N3 83.40(9) . . ?
O15 Fe6 N3 79.14(9) . . ?
O26 Fe6 N3 87.99(9) . . ?
O3 Fe7 O18 83.53(8) . . ?
O3 Fe7 O17 96.94(9) . . ?
O18 Fe7 O17 100.25(9) . . ?
O3 Fe7 O14 100.35(8) . . ?
O18 Fe7 O14 174.29(8) . . ?
O17 Fe7 O14 83.51(9) . . ?
O3 Fe7 O28 97.63(9) . . ?
O18 Fe7 O28 88.55(9) . . ?
O17 Fe7 O28 163.73(9) . . ?
O14 Fe7 O28 86.79(9) . . ?
O3 Fe7 N4 161.93(9) . . ?
O18 Fe7 N4 79.25(9) . . ?
O17 Fe7 N4 80.86(9) . . ?
O14 Fe7 N4 97.24(9) . . ?
O28 Fe7 N4 87.46(9) . . ?
Fe6 O1 Fe1 124.14(11) . . ?
Fe6 O1 Fe4 120.55(10) . . ?
Fe1 O1 Fe4 94.07(8) . . ?
Fe6 O1 Gd1 104.53(8) . . ?
Fe1 O1 Gd1 104.34(8) . . ?
Fe4 O1 Gd1 107.58(9) . . ?
Fe4 O2 Fe2 125.16(11) . . ?
Fe4 O2 Fe1 97.31(8) . . ?
Fe2 O2 Fe1 134.94(11) . . ?
Fe4 O2 Gd2 103.58(8) . . ?
Fe2 O2 Gd2 86.83(7) . . ?
Fe1 O2 Gd2 98.09(7) . . ?
Fe7 O3 Fe5 122.55(10) . . ?
Fe7 O3 Fe1 131.21(11) . . ?
Fe5 O3 Fe1 94.45(8) . . ?
Fe7 O3 Gd3 101.84(8) . . ?
Fe5 O3 Gd3 105.27(9) . . ?
Fe1 O3 Gd3 96.77(8) . . ?
Fe3 O4 Fe5 130.57(11) . . ?
Fe3 O4 Fe1 126.08(11) . . ?
Fe5 O4 Fe1 94.36(8) . . ?
Fe3 O4 Gd4 97.31(8) . . ?
Fe5 O4 Gd4 103.37(9) . . ?
Fe1 O4 Gd4 99.16(8) . . ?
Fe1 O5 Gd2 106.73(9) . . ?
Fe1 O5 Gd1 100.03(8) . . ?
Gd2 O5 Gd1 110.55(9) . . ?
Fe1 O5 H5 114(3) . . ?
Gd2 O5 H5 108(2) . . ?
Gd1 O5 H5 117(2) . . ?
Fe1 O6 Gd4 108.32(9) . . ?
Fe1 O6 Gd3 98.44(8) . . ?
Gd4 O6 Gd3 108.31(8) . . ?
Fe1 O6 H6 111(2) . . ?
Gd4 O6 H6 114(2) . . ?
Gd3 O6 H6 116(2) . . ?
Fe5 O7 Gd3 102.87(9) . . ?
Fe5 O7 Gd4 106.13(9) . . ?
Gd3 O7 Gd4 103.20(8) . . ?
Fe5 O7 H7 112(2) . . ?
Gd3 O7 H7 113(2) . . ?
Gd4 O7 H7 119(2) . . ?
C1A N1 C5A 113.4(3) . . ?
C1A N1 C3A 113.7(3) . . ?
C5A N1 C3A 110.3(2) . . ?
C3B N1 C5B 116.8(17) . . ?
C3B N1 C1B 113.1(14) . . ?
C5B N1 C1B 104.1(12) . . ?
C1A N1 Fe2 103.24(18) . . ?
C5A N1 Fe2 113.6(2) . . ?
C3A N1 Fe2 101.82(18) . . ?
C3B N1 Fe2 106.5(9) . . ?
C5B N1 Fe2 114.2(9) . . ?
C1B N1 Fe2 101.1(9) . . ?
N1 C1A C2 110.6(3) . . ?
N1 C1A H1A 109.5 . . ?
C2 C1A H1A 109.5 . . ?
N1 C1A H1B 109.5 . . ?
C2 C1A H1B 109.5 . . ?
H1A C1A H1B 108.1 . . ?
H1B C1A H2D 101.8 . . ?
C2 C1B N1 112.0(13) . . ?
C2 C1B H1C 109.2 . . ?
N1 C1B H1C 109.2 . . ?
C2 C1B H1D 109.2 . . ?
N1 C1B H1D 109.2 . . ?
H1C C1B H1D 107.9 . . ?
O8 C2 C1B 116.6(10) . . ?
O8 C2 C1A 110.5(2) . . ?
O8 C2 H2A 109.5 . . ?
C1A C2 H2A 109.5 . . ?
O8 C2 H2B 109.5 . . ?
C1A C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
O8 C2 H2C 108.1 . . ?
C1B C2 H2C 108.1 . . ?
O8 C2 H2D 108.2 . . ?
C1B C2 H2D 108.2 . . ?
H2C C2 H2D 107.3 . . ?
C2 O8 Fe2 112.28(17) . . ?
C2 O8 Gd2 121.52(17) . . ?
Fe2 O8 Gd2 90.76(8) . . ?
N1 C3A C4 109.7(3) . . ?
N1 C3A H3A 109.7 . . ?
C4 C3A H3A 109.7 . . ?
N1 C3A H3B 109.7 . . ?
C4 C3A H3B 109.7 . . ?
H3A C3A H3B 108.2 . . ?
H3B C3A H4D 111.9 . . ?
C4 C3B N1 109.7(13) . . ?
C4 C3B H3C 109.7 . . ?
N1 C3B H3C 109.7 . . ?
C4 C3B H3D 109.7 . . ?
N1 C3B H3D 109.7 . . ?
H3C C3B H3D 108.2 . . ?
O9 C4 C3B 106.1(11) . . ?
O9 C4 C3A 111.7(3) . . ?
O9 C4 H4A 109.3 . . ?
C3A C4 H4A 109.3 . . ?
O9 C4 H4B 109.3 . . ?
C3A C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
O9 C4 H4C 110.5 . . ?
C3B C4 H4C 110.5 . . ?
O9 C4 H4D 110.5 . . ?
C3B C4 H4D 110.6 . . ?
H4C C4 H4D 108.6 . . ?
C4 O9 Fe2 117.77(18) . . ?
C4 O9 Gd3 113.62(18) . . ?
Fe2 O9 Gd3 127.33(9) . . ?
N1 C5A C6 118.0(3) . . ?
N1 C5A H5A 107.8 . . ?
C6 C5A H5A 107.8 . . ?
N1 C5A H5B 107.8 . . ?
C6 C5A H5B 107.8 . . ?
H5A C5A H5B 107.1 . . ?
C6 C5B N1 117.4(14) . . ?
C6 C5B H5C 108.0 . . ?
N1 C5B H5C 108.0 . . ?
C6 C5B H5D 108.0 . . ?
N1 C5B H5D 108.0 . . ?
H5C C5B H5D 107.2 . . ?
O10 C6 C5B 128.4(9) . . ?
O10 C6 C5A 112.5(3) . . ?
O10 C6 H6A 109.1 . . ?
C5A C6 H6A 109.1 . . ?
O10 C6 H6B 109.1 . . ?
C5A C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
O10 C6 H6C 105.2 . . ?
C5B C6 H6C 105.2 . . ?
O10 C6 H6D 105.2 . . ?
C5B C6 H6D 105.2 . . ?
H6C C6 H6D 106.0 . . ?
C6 O10 H10 113(3) . . ?
C7 N2 C11 113.0(3) . . ?
C7 N2 C9 114.2(3) . . ?
C11 N2 C9 112.3(3) . . ?
C7 N2 Fe3 104.1(2) . . ?
C11 N2 Fe3 106.26(19) . . ?
C9 N2 Fe3 105.9(2) . . ?
N2 C7 C8 109.8(3) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O11 C8 C7 109.1(3) . . ?
O11 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O11 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 O11 Fe3 113.2(2) . . ?
C8 O11 Gd1 121.4(2) . . ?
Fe3 O11 Gd1 125.16(10) . . ?
N2 C9 C10 109.2(3) . . ?
N2 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O12 C10 C9 107.9(3) . . ?
O12 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O12 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C10 O12 Fe3 117.9(2) . . ?
C10 O12 Gd4 133.2(2) . . ?
Fe3 O12 Gd4 104.10(9) . . ?
N2 C11 C12 108.2(3) . . ?
N2 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N2 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O13 C12 C11 108.3(3) . . ?
O13 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O13 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C12 O13 Fe3 116.6(2) . . ?
C17 N3 C13 115.2(3) . . ?
C17 N3 C15 113.1(2) . . ?
C13 N3 C15 111.2(2) . . ?
C17 N3 Fe6 104.24(18) . . ?
C13 N3 Fe6 102.77(17) . . ?
C15 N3 Fe6 109.42(18) . . ?
N3 C13 C14 108.4(2) . . ?
N3 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N3 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O14 C14 C13 109.2(3) . . ?
O14 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O14 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C14 O14 Fe6 111.17(17) . . ?
C14 O14 Fe7 129.32(19) . . ?
Fe6 O14 Fe7 108.76(9) . . ?
N3 C15 C16 110.8(2) . . ?
N3 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O15 C16 C15 107.8(2) . . ?
O15 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
O15 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.5 . . ?
C16 O15 Fe5 124.6(2) . . ?
C16 O15 Fe6 109.23(19) . . ?
Fe5 O15 Fe6 125.41(10) . . ?
N3 C17 C18 108.7(3) . . ?
N3 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
N3 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O16 C18 C17 109.9(2) . . ?
O16 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
O16 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 O16 Fe6 118.46(17) . . ?
C18 O16 Gd1 139.01(18) . . ?
Fe6 O16 Gd1 102.16(8) . . ?
C21 N4 C23 111.9(2) . . ?
C21 N4 C19 111.0(2) . . ?
C23 N4 C19 111.5(2) . . ?
C21 N4 Fe7 104.42(17) . . ?
C23 N4 Fe7 112.74(18) . . ?
C19 N4 Fe7 104.82(17) . . ?
N4 C19 C20 109.5(2) . . ?
N4 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
N4 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O17 C20 C19 108.3(2) . . ?
O17 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O17 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C20 O17 Fe4 117.89(18) . . ?
C20 O17 Fe7 109.62(17) . . ?
Fe4 O17 Fe7 130.57(10) . . ?
N4 C21 C22 109.3(2) . . ?
N4 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N4 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O18 C22 C21 107.8(2) . . ?
O18 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
O18 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.5 . . ?
C22 O18 Fe7 119.56(18) . . ?
C22 O18 Gd3 132.16(17) . . ?
Fe7 O18 Gd3 107.65(9) . . ?
N4 C23 C24 116.8(3) . . ?
N4 C23 H23A 108.1 . . ?
C24 C23 H23A 108.1 . . ?
N4 C23 H23B 108.1 . . ?
C24 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
O19 C24 C23 113.2(3) . . ?
O19 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
O19 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
C24 O19 H19 108(3) . . ?
C25 N5 C29 109.4(2) . . ?
C25 N5 C27 108.8(2) . . ?
C29 N5 C27 111.5(2) . . ?
C25 N5 Gd2 105.33(18) . . ?
C29 N5 Gd2 110.07(19) . . ?
C27 N5 Gd2 111.53(18) . . ?
N5 C25 C26 113.2(3) . . ?
N5 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N5 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
O20 C26 C25 112.2(3) . . ?
O20 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
O20 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 O20 Fe4 113.03(17) . . ?
C26 O20 Gd2 116.78(16) . . ?
Fe4 O20 Gd2 104.62(8) . . ?
C26 O20 Gd1 119.69(17) . . ?
Fe4 O20 Gd1 96.50(8) . . ?
Gd2 O20 Gd1 103.43(8) . . ?
N5 C27 C28 111.9(3) . . ?
N5 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
N5 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O21 C28 C27 110.2(2) . . ?
O21 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O21 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 O21 Fe2 139.59(18) . . ?
C28 O21 Gd2 124.34(17) . . ?
Fe2 O21 Gd2 96.01(8) . . ?
N5 C29 C30 111.2(3) . . ?
N5 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
N5 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
O22 C30 C29 110.1(2) . . ?
O22 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O22 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C30 O22 Gd2 120.54(18) . . ?
C30 O22 H22 100(2) . . ?
Gd2 O22 H22 110(2) . . ?
C31 O23 Fe2 126.18(19) . . ?
C31 O24 Fe4 133.3(2) . . ?
O23 C31 O24 124.3(3) . . ?
O23 C31 C32 118.5(3) . . ?
O24 C31 C32 117.2(3) . . ?
C33 C32 C35 108.9(3) . . ?
C33 C32 C34 110.2(3) . . ?
C35 C32 C34 109.9(3) . . ?
C33 C32 C31 107.4(3) . . ?
C35 C32 C31 111.0(3) . . ?
C34 C32 C31 109.5(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O25 Fe4 132.2(2) . . ?
C36 O26 Fe6 132.5(2) . . ?
O26 C36 O25 125.2(3) . . ?
O26 C36 C37 119.0(3) . . ?
O25 C36 C37 115.8(3) . . ?
C40B C37 C38B 110.9(6) . . ?
C39A C37 C38A 110.9(5) . . ?
C39A C37 C36 112.7(4) . . ?
C40B C37 C36 106.8(4) . . ?
C38B C37 C36 112.1(4) . . ?
C38A C37 C36 109.4(4) . . ?
C40B C37 C39B 107.9(5) . . ?
C38B C37 C39B 110.6(5) . . ?
C36 C37 C39B 108.3(4) . . ?
C39A C37 C40A 108.3(5) . . ?
C38A C37 C40A 108.9(5) . . ?
C36 C37 C40A 106.6(4) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C41 O27 Fe5 137.3(2) . . ?
C41 O28 Fe7 132.31(19) . . ?
O28 C41 O27 124.4(3) . . ?
O28 C41 C42 117.6(3) . . ?
O27 C41 C42 118.0(3) . . ?
C44 C42 C43 109.8(3) . . ?
C44 C42 C45 111.1(3) . . ?
C43 C42 C45 109.5(3) . . ?
C44 C42 C41 110.2(3) . . ?
C43 C42 C41 109.9(3) . . ?
C45 C42 C41 106.3(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O29 Gd1 144.5(2) . . ?
C46 O30 Gd2 135.17(19) . . ?
O30 C46 O29 124.0(3) . . ?
O30 C46 C47 119.8(3) . . ?
O29 C46 C47 116.2(3) . . ?
C50 C47 C49 110.0(3) . . ?
C50 C47 C48 109.5(3) . . ?
C49 C47 C48 109.9(3) . . ?
C50 C47 C46 110.6(3) . . ?
C49 C47 C46 106.3(3) . . ?
C48 C47 C46 110.5(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O31 Gd3 134.2(2) . . ?
C51 O32 Gd4 134.0(2) . . ?
O32 C51 O31 124.5(3) . . ?
O32 C51 C52 119.7(3) . . ?
O31 C51 C52 115.8(3) . . ?
C53 C52 C55 110.5(4) . . ?
C53 C52 C54 111.0(3) . . ?
C55 C52 C54 108.9(4) . . ?
C53 C52 C51 110.2(3) . . ?
C55 C52 C51 108.8(3) . . ?
C54 C52 C51 107.4(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O33 Gd4 92.66(19) . . ?
C56 O34 Gd4 93.7(2) . . ?
O34 C56 O33 120.4(3) . . ?
O34 C56 C57 121.3(3) . . ?
O33 C56 C57 118.3(3) . . ?
C60 C57 C59 110.2(4) . . ?
C60 C57 C56 110.2(3) . . ?
C59 C57 C56 107.3(3) . . ?
C60 C57 C58 109.5(3) . . ?
C59 C57 C58 109.7(3) . . ?
C56 C57 C58 109.9(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O35 Gd4 149.3(3) . . ?
O36 C61 O35 123.6(4) . . ?
O36 C61 C62 119.5(4) . . ?
O35 C61 C62 116.8(4) . . ?
C63 C62 C61 111.2(5) . . ?
C63 C62 C64 110.7(5) . . ?
C61 C62 C64 107.9(4) . . ?
C63 C62 C65 109.4(4) . . ?
C61 C62 C65 107.9(4) . . ?
C64 C62 C65 109.8(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O39 N6 O37 122.2(3) . . ?
O39 N6 O38 120.9(4) . . ?
O37 N6 O38 116.9(3) . . ?
N6 O37 Gd1 93.13(19) . . ?
N6 O38 Gd1 98.4(2) . . ?
O42 N7 O40 122.3(3) . . ?
O42 N7 O41 121.1(3) . . ?
O40 N7 O41 116.5(3) . . ?
N7 O40 Gd3 94.58(17) . . ?
N7 O41 Gd3 97.34(18) . . ?
Fe5 O43 H431 113(3) . . ?
Fe5 O43 H432 114(2) . . ?
H431 O43 H432 107(3) . . ?
Gd2 O44 H441 123(2) . . ?
Gd2 O44 H442 128(3) . . ?
H441 O44 H442 105(3) . . ?
O73 N71 O72 120.8(3) . . ?
O73 N71 O71 120.8(3) . . ?
O72 N71 O71 118.5(3) . . ?
N81 C81A C82A 174.5(16) . . ?
N81 C81B C82B 151(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O12 0.81(3) 2.47(3) 3.176(3) 146(3) .
O6 H6 O8 0.83(3) 1.82(3) 2.611(3) 159(3) .
O10 H10 O72 0.89(3) 1.93(3) 2.809(4) 166(4) 4
O19 H19 O72 0.83(3) 2.00(3) 2.826(4) 178(5) 8_556
O22 H22 O71 0.86(3) 1.90(3) 2.706(3) 157(3) .
O43 H431 O13 0.87(3) 1.70(3) 2.551(3) 167(4) .
O43 H432 O36 0.95(3) 1.66(3) 2.580(4) 162(4) .
O44 H441 O33 0.88(3) 1.88(3) 2.746(3) 167(4) .
O44 H442 O71 0.85(3) 2.06(3) 2.762(3) 140(3) .

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.538
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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_15jly2
_audit_block_doi                 10.5517/ccv9h7v
_database_code_depnum_ccdc_archive 'CCDC 783687'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201002060 2011
_audit_update_record             
;
2010-07-07 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
#TrackingRef 'fe7y4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H142 Fe7 N11 O47 Y4'
_chemical_formula_weight         2648.55

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.5252(18)
_cell_length_b                   19.6880(8)
_cell_length_c                   30.3545(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.5050(10)
_cell_angle_gamma                90.00
_cell_volume                     21175.0(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18724
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.61

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10872
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78121
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         28.15
_reflns_number_total             24001
_reflns_number_gt                17951
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
O-H distances were restrained to 0.92(4) Angstrom. The C-CH3 distances in
the disordered pivalate t-butyl groups were restrained to be similar.
Two of the lattice MeCN were disordered, and similarity restraints were
applied to their geometries.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0508P)²+33.8457P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24001
_refine_ls_number_parameters     1276
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.658437(9) 0.370458(16) 0.531848(13) 0.01719(8) Uani 1 1 d . . .
Y2 Y 0.703177(9) 0.197270(16) 0.607551(13) 0.01488(7) Uani 1 1 d . . .
Y3 Y 0.562367(9) 0.162604(16) 0.584456(13) 0.01462(7) Uani 1 1 d . . .
Y4 Y 0.630863(10) 0.286001(17) 0.695900(13) 0.01961(8) Uani 1 1 d . . .
Fe1 Fe 0.616130(13) 0.26589(2) 0.570787(18) 0.01339(10) Uani 1 1 d . . .
Fe2 Fe 0.637837(13) 0.08873(2) 0.570277(18) 0.01359(10) Uani 1 1 d . . .
Fe3 Fe 0.642504(14) 0.42092(2) 0.63776(2) 0.02116(12) Uani 1 1 d . . .
Fe4 Fe 0.613070(13) 0.21424(2) 0.477270(18) 0.01365(10) Uani 1 1 d . . .
Fe5 Fe 0.553879(13) 0.33842(2) 0.56205(2) 0.01674(11) Uani 1 1 d . . .
Fe6 Fe 0.563955(13) 0.36125(2) 0.453619(19) 0.01524(10) Uani 1 1 d . . .
Fe7 Fe 0.521532(13) 0.22491(2) 0.457511(19) 0.01395(10) Uani 1 1 d . . .
O1 O 0.60621(6) 0.30469(11) 0.50268(9) 0.0144(5) Uani 1 1 d . . .
O2 O 0.62861(6) 0.18203(11) 0.54728(9) 0.0142(5) Uani 1 1 d . . .
O3 O 0.56016(6) 0.25500(11) 0.53079(9) 0.0145(5) Uani 1 1 d . . .
O4 O 0.61031(6) 0.34451(11) 0.60728(9) 0.0176(5) Uani 1 1 d . . .
O5 O 0.67001(6) 0.29522(12) 0.60246(9) 0.0165(5) Uani 1 1 d D . .
H5 H 0.6807(10) 0.3091(19) 0.6325(12) 0.020 Uiso 1 1 d D . .
O6 O 0.62311(6) 0.21131(11) 0.63174(9) 0.0155(5) Uani 1 1 d D . .
H6 H 0.6394(9) 0.1827(17) 0.6420(15) 0.019 Uiso 1 1 d D . .
O7 O 0.56450(7) 0.27202(12) 0.62215(10) 0.0190(5) Uani 1 1 d D . .
H7 H 0.5486(10) 0.278(2) 0.6286(15) 0.023 Uiso 1 1 d D . .
N1 N 0.65466(8) -0.00611(14) 0.61849(11) 0.0184(6) Uani 1 1 d . . .
C1 C 0.67231(11) 0.01933(19) 0.67427(15) 0.0279(9) Uani 1 1 d . . .
H1A H 0.6879 -0.0170 0.7006 0.034 Uiso 1 1 calc R . .
H1B H 0.6524 0.0319 0.6791 0.034 Uiso 1 1 calc R . .
C2 C 0.69668(10) 0.08057(17) 0.68484(14) 0.0205(7) Uani 1 1 d . . .
H2A H 0.7063 0.0998 0.7208 0.025 Uiso 1 1 calc R . .
H2B H 0.7186 0.0665 0.6851 0.025 Uiso 1 1 calc R . .
O8 O 0.67565(6) 0.13112(11) 0.64424(9) 0.0161(5) Uani 1 1 d . . .
C3 C 0.61737(10) -0.03979(18) 0.59482(16) 0.0263(8) Uani 1 1 d . . .
H3A H 0.6203 -0.0776 0.6185 0.032 Uiso 1 1 calc R . .
H3B H 0.6079 -0.0588 0.5589 0.032 Uiso 1 1 calc R . .
C4 C 0.58948(10) 0.01112(17) 0.58929(15) 0.0211(8) Uani 1 1 d . . .
H4A H 0.5636 -0.0037 0.5601 0.025 Uiso 1 1 calc R . .
H4B H 0.5915 0.0126 0.6235 0.025 Uiso 1 1 calc R . .
O9 O 0.59576(6) 0.07757(11) 0.57722(9) 0.0162(5) Uani 1 1 d . . .
C5 C 0.67920(11) -0.05107(19) 0.61241(16) 0.0284(9) Uani 1 1 d . . .
H5A H 0.7047 -0.0306 0.6331 0.034 Uiso 1 1 calc R . .
H5B H 0.6696 -0.0505 0.5738 0.034 Uiso 1 1 calc R . .
C6 C 0.68353(11) -0.12442(18) 0.62957(16) 0.0275(9) Uani 1 1 d . . .
H6A H 0.6584 -0.1465 0.6085 0.033 Uiso 1 1 calc R . .
H6B H 0.6996 -0.1481 0.6212 0.033 Uiso 1 1 calc R . .
O10 O 0.69972(8) -0.13160(14) 0.68533(11) 0.0315(6) Uani 1 1 d D . .
H10 H 0.6868(12) -0.165(2) 0.6900(18) 0.047 Uiso 1 1 d D . .
N2 N 0.68489(9) 0.49618(16) 0.69455(13) 0.0300(8) Uani 1 1 d . . .
C7 C 0.70859(11) 0.5069(2) 0.67496(18) 0.0355(10) Uani 1 1 d . . .
H7A H 0.7287 0.4721 0.6907 0.043 Uiso 1 1 calc R . .
H7B H 0.7207 0.5521 0.6867 0.043 Uiso 1 1 calc R . .
C8 C 0.68480(11) 0.50244(19) 0.61412(17) 0.0325(9) Uani 1 1 d . . .
H8A H 0.6675 0.5419 0.5982 0.039 Uiso 1 1 calc R . .
H8B H 0.7012 0.5032 0.6014 0.039 Uiso 1 1 calc R . .
O11 O 0.66320(7) 0.44025(12) 0.59693(10) 0.0245(6) Uani 1 1 d . . .
C9 C 0.70505(12) 0.4649(2) 0.74898(17) 0.0412(11) Uani 1 1 d . . .
H9A H 0.6907 0.4729 0.7646 0.049 Uiso 1 1 calc R . .
H9B H 0.7303 0.4859 0.7732 0.049 Uiso 1 1 calc R . .
C10 C 0.70918(11) 0.3892(2) 0.74449(17) 0.0396(11) Uani 1 1 d . . .
H10A H 0.7282 0.3808 0.7371 0.048 Uiso 1 1 calc R . .
H10B H 0.7176 0.3663 0.7788 0.048 Uiso 1 1 calc R . .
O12 O 0.67342(7) 0.36334(12) 0.70138(10) 0.0264(6) Uani 1 1 d . . .
C11 C 0.66385(11) 0.55768(19) 0.68983(17) 0.0328(10) Uani 1 1 d . . .
H11A H 0.6599 0.5872 0.6605 0.039 Uiso 1 1 calc R . .
H11B H 0.6782 0.5836 0.7241 0.039 Uiso 1 1 calc R . .
C12 C 0.62595(11) 0.53533(19) 0.67716(16) 0.0311(9) Uani 1 1 d . . .
H12A H 0.6297 0.5143 0.7096 0.037 Uiso 1 1 calc R . .
H12B H 0.6091 0.5751 0.6666 0.037 Uiso 1 1 calc R . .
O13 O 0.60948(7) 0.48770(12) 0.63417(10) 0.0258(6) Uani 1 1 d . . .
N3 N 0.52826(8) 0.44860(14) 0.40985(11) 0.0193(6) Uani 1 1 d . . .
C13 C 0.49269(10) 0.41636(18) 0.36469(14) 0.0227(8) Uani 1 1 d . . .
H13A H 0.4959 0.3993 0.3369 0.027 Uiso 1 1 calc R . .
H13B H 0.4719 0.4500 0.3475 0.027 Uiso 1 1 calc R . .
C14 C 0.48322(9) 0.35782(17) 0.38766(15) 0.0216(8) Uani 1 1 d . . .
H14A H 0.4780 0.3755 0.4132 0.026 Uiso 1 1 calc R . .
H14B H 0.4604 0.3340 0.3580 0.026 Uiso 1 1 calc R . .
O14 O 0.51450(6) 0.31117(11) 0.41527(9) 0.0170(5) Uani 1 1 d . . .
C15 C 0.52214(10) 0.48770(18) 0.44594(15) 0.0230(8) Uani 1 1 d . . .
H15A H 0.4962 0.4793 0.4353 0.028 Uiso 1 1 calc R . .
H15B H 0.5246 0.5368 0.4417 0.028 Uiso 1 1 calc R . .
C16 C 0.55027(10) 0.46786(17) 0.50454(15) 0.0231(8) Uani 1 1 d . . .
H16A H 0.5753 0.4878 0.5188 0.028 Uiso 1 1 calc R . .
H16B H 0.5418 0.4846 0.5266 0.028 Uiso 1 1 calc R . .
O15 O 0.55264(6) 0.39493(11) 0.50680(9) 0.0180(5) Uani 1 1 d . . .
C17 C 0.54943(10) 0.48666(17) 0.39388(15) 0.0220(8) Uani 1 1 d . . .
H17A H 0.5385 0.5326 0.3812 0.026 Uiso 1 1 calc R . .
H17B H 0.5479 0.4629 0.3639 0.026 Uiso 1 1 calc R . .
C18 C 0.59095(10) 0.49225(18) 0.44303(15) 0.0254(8) Uani 1 1 d . . .
H18A H 0.6070 0.5036 0.4307 0.030 Uiso 1 1 calc R . .
H18B H 0.5936 0.5290 0.4673 0.030 Uiso 1 1 calc R . .
O16 O 0.60296(6) 0.42924(11) 0.47168(10) 0.0201(5) Uani 1 1 d . . .
N4 N 0.48272(7) 0.15711(14) 0.38626(11) 0.0156(6) Uani 1 1 d . . .
C19 C 0.50626(9) 0.13050(17) 0.36924(14) 0.0195(7) Uani 1 1 d . . .
H19A H 0.4901 0.1202 0.3300 0.023 Uiso 1 1 calc R . .
H19B H 0.5189 0.0880 0.3890 0.023 Uiso 1 1 calc R . .
C20 C 0.53545(9) 0.18283(18) 0.38113(13) 0.0195(7) Uani 1 1 d . . .
H20A H 0.5522 0.1646 0.3718 0.023 Uiso 1 1 calc R . .
H20B H 0.5229 0.2241 0.3592 0.023 Uiso 1 1 calc R . .
O17 O 0.55706(6) 0.19918(11) 0.43759(9) 0.0154(5) Uani 1 1 d . . .
C21 C 0.47222(9) 0.10222(17) 0.40878(13) 0.0180(7) Uani 1 1 d . . .
H21A H 0.4626 0.0624 0.3843 0.022 Uiso 1 1 calc R . .
H21B H 0.4520 0.1183 0.4119 0.022 Uiso 1 1 calc R . .
C22 C 0.50666(10) 0.08225(16) 0.46399(13) 0.0183(7) Uani 1 1 d . . .
H22A H 0.4992 0.0522 0.4825 0.022 Uiso 1 1 calc R . .
H22B H 0.5248 0.0574 0.4602 0.022 Uiso 1 1 calc R . .
O18 O 0.52365(6) 0.14241(11) 0.49473(9) 0.0167(5) Uani 1 1 d . . .
C23 C 0.44895(9) 0.19362(17) 0.34102(14) 0.0190(7) Uani 1 1 d . . .
H23A H 0.4576 0.2269 0.3259 0.023 Uiso 1 1 calc R . .
H23B H 0.4377 0.2197 0.3563 0.023 Uiso 1 1 calc R . .
C24 C 0.41790(11) 0.1505(2) 0.29451(15) 0.0281(9) Uani 1 1 d . . .
H24A H 0.4017 0.1802 0.2627 0.034 Uiso 1 1 calc R . .
H24B H 0.4296 0.1165 0.2845 0.034 Uiso 1 1 calc R . .
O19 O 0.39493(7) 0.11612(13) 0.30645(11) 0.0304(6) Uani 1 1 d D . .
H19 H 0.3807(12) 0.144(2) 0.3060(19) 0.046 Uiso 1 1 d D . .
N5 N 0.73458(8) 0.15896(14) 0.56134(12) 0.0189(6) Uani 1 1 d . . .
C25 C 0.72627(10) 0.21388(18) 0.52245(14) 0.0205(7) Uani 1 1 d . . .
H25A H 0.7344 0.1992 0.4995 0.025 Uiso 1 1 calc R . .
H25B H 0.7411 0.2547 0.5428 0.025 Uiso 1 1 calc R . .
C26 C 0.68498(10) 0.23240(18) 0.48652(14) 0.0202(7) Uani 1 1 d . . .
H26A H 0.6817 0.2728 0.4647 0.024 Uiso 1 1 calc R . .
H26B H 0.6706 0.1944 0.4613 0.024 Uiso 1 1 calc R . .
O20 O 0.66980(6) 0.24686(11) 0.51702(9) 0.0169(5) Uani 1 1 d . . .
C27 C 0.71796(10) 0.09442(17) 0.53129(15) 0.0213(8) Uani 1 1 d . . .
H27A H 0.7374 0.0689 0.5309 0.026 Uiso 1 1 calc R . .
H27B H 0.6970 0.1049 0.4933 0.026 Uiso 1 1 calc R . .
C28 C 0.70310(10) 0.05031(17) 0.55605(15) 0.0202(7) Uani 1 1 d . . .
H28A H 0.6852 0.0163 0.5293 0.024 Uiso 1 1 calc R . .
H28B H 0.7243 0.0258 0.5879 0.024 Uiso 1 1 calc R . .
O21 O 0.68468(6) 0.09151(11) 0.57194(9) 0.0177(5) Uani 1 1 d . . .
C29 C 0.77608(10) 0.15303(19) 0.60251(15) 0.0236(8) Uani 1 1 d . . .
H29A H 0.7872 0.1990 0.6140 0.028 Uiso 1 1 calc R . .
H29B H 0.7875 0.1301 0.5862 0.028 Uiso 1 1 calc R . .
C30 C 0.78525(10) 0.11329(18) 0.65126(15) 0.0240(8) Uani 1 1 d . . .
H30A H 0.7794 0.0646 0.6417 0.029 Uiso 1 1 calc R . .
H30B H 0.8125 0.1175 0.6807 0.029 Uiso 1 1 calc R . .
O22 O 0.76342(7) 0.13889(12) 0.66940(10) 0.0207(5) Uani 1 1 d D . .
H22 H 0.7794(10) 0.1599(19) 0.6971(13) 0.025 Uiso 1 1 d D . .
O23 O 0.61195(6) 0.04246(11) 0.49736(9) 0.0175(5) Uani 1 1 d . . .
O24 O 0.61786(6) 0.12257(11) 0.45031(9) 0.0181(5) Uani 1 1 d . . .
C31 C 0.61311(9) 0.06163(17) 0.45868(14) 0.0183(7) Uani 1 1 d . . .
C32 C 0.60782(10) 0.00788(18) 0.41792(14) 0.0220(8) Uani 1 1 d . . .
C33 C 0.56656(11) 0.0103(2) 0.36853(15) 0.0326(9) Uani 1 1 d . . .
H33A H 0.5500 -0.0005 0.3797 0.049 Uiso 1 1 calc R . .
H33B H 0.5626 -0.0229 0.3416 0.049 Uiso 1 1 calc R . .
H33C H 0.5607 0.0559 0.3527 0.049 Uiso 1 1 calc R . .
C34 C 0.63422(13) 0.0241(2) 0.40130(17) 0.0361(10) Uani 1 1 d . . .
H34A H 0.6310 -0.0102 0.3756 0.054 Uiso 1 1 calc R . .
H34B H 0.6604 0.0239 0.4334 0.054 Uiso 1 1 calc R . .
H34C H 0.6280 0.0691 0.3843 0.054 Uiso 1 1 calc R . .
C35 C 0.61592(11) -0.06384(18) 0.44209(16) 0.0287(9) Uani 1 1 d . . .
H35A H 0.5989 -0.0739 0.4524 0.043 Uiso 1 1 calc R . .
H35B H 0.6421 -0.0664 0.4741 0.043 Uiso 1 1 calc R . .
H35C H 0.6120 -0.0970 0.4152 0.043 Uiso 1 1 calc R . .
O25 O 0.60568(6) 0.25623(11) 0.41101(9) 0.0174(5) Uani 1 1 d . . .
O26 O 0.56318(6) 0.33897(12) 0.38538(9) 0.0194(5) Uani 1 1 d . . .
C36 C 0.58351(9) 0.30215(17) 0.37820(14) 0.0186(7) Uani 1 1 d . A .
C37 C 0.58073(9) 0.30934(18) 0.32574(14) 0.0229(8) Uani 1 1 d D . .
C38A C 0.62020(19) 0.3177(5) 0.3393(3) 0.0252(19) Uiso 0.53 1 d PD A 1
H38A H 0.6364 0.2807 0.3633 0.038 Uiso 0.53 1 calc PR A 1
H38B H 0.6308 0.3614 0.3574 0.038 Uiso 0.53 1 calc PR A 1
H38C H 0.6188 0.3163 0.3059 0.038 Uiso 0.53 1 calc PR A 1
C39A C 0.5552(2) 0.3653(4) 0.2898(3) 0.0319(19) Uiso 0.53 1 d PD A 1
H39A H 0.5547 0.3667 0.2570 0.048 Uiso 0.53 1 calc PR A 1
H39B H 0.5646 0.4087 0.3089 0.048 Uiso 0.53 1 calc PR A 1
H39C H 0.5297 0.3571 0.2797 0.048 Uiso 0.53 1 calc PR A 1
C40A C 0.5638(2) 0.2397(4) 0.2947(3) 0.0314(18) Uiso 0.53 1 d PD A 1
H40A H 0.5803 0.2023 0.3175 0.047 Uiso 0.53 1 calc PR A 1
H40B H 0.5621 0.2406 0.2610 0.047 Uiso 0.53 1 calc PR A 1
H40C H 0.5386 0.2331 0.2862 0.047 Uiso 0.53 1 calc PR A 1
C38B C 0.6176(2) 0.2932(5) 0.3339(4) 0.024(2) Uiso 0.47 1 d PD A 2
H38D H 0.6371 0.3250 0.3602 0.037 Uiso 0.47 1 calc PR A 2
H38E H 0.6145 0.2974 0.2994 0.037 Uiso 0.47 1 calc PR A 2
H38F H 0.6252 0.2467 0.3475 0.037 Uiso 0.47 1 calc PR A 2
C39B C 0.5683(3) 0.3845(4) 0.3057(4) 0.0272(19) Uiso 0.47 1 d PD A 2
H39D H 0.587(3) 0.408(5) 0.327(4) 0.041 Uiso 0.47 1 d P B 2
H39E H 0.545(3) 0.395(5) 0.300(4) 0.041 Uiso 0.47 1 d P C 2
H39F H 0.568(3) 0.395(5) 0.275(4) 0.041 Uiso 0.47 1 d P D 2
C40B C 0.5493(2) 0.2634(5) 0.2846(4) 0.033(2) Uiso 0.47 1 d PD A 2
H40D H 0.5463 0.2671 0.2501 0.050 Uiso 0.47 1 calc PR A 2
H40E H 0.5257 0.2767 0.2794 0.050 Uiso 0.47 1 calc PR A 2
H40F H 0.5554 0.2163 0.2974 0.050 Uiso 0.47 1 calc PR A 2
O27 O 0.49799(6) 0.32611(12) 0.52416(10) 0.0215(5) Uani 1 1 d . . .
O28 O 0.47540(6) 0.25466(12) 0.45435(9) 0.0200(5) Uani 1 1 d . . .
C41 C 0.47206(9) 0.28961(17) 0.48633(14) 0.0189(7) Uani 1 1 d . . .
C42 C 0.43356(10) 0.29026(18) 0.47717(16) 0.0256(8) Uani 1 1 d . . .
C43 C 0.41563(11) 0.21995(19) 0.46046(17) 0.0293(9) Uani 1 1 d . . .
H43A H 0.3909 0.2212 0.4544 0.044 Uiso 1 1 calc R . .
H43B H 0.4320 0.1873 0.4892 0.044 Uiso 1 1 calc R . .
H43C H 0.4124 0.2062 0.4270 0.044 Uiso 1 1 calc R . .
C44 C 0.43782(13) 0.3119(3) 0.5285(2) 0.0490(13) Uani 1 1 d . . .
H44A H 0.4130 0.3125 0.5220 0.074 Uiso 1 1 calc R . .
H44B H 0.4489 0.3575 0.5390 0.074 Uiso 1 1 calc R . .
H44C H 0.4543 0.2798 0.5576 0.074 Uiso 1 1 calc R . .
C45 C 0.40885(12) 0.3401(2) 0.4308(2) 0.0507(14) Uani 1 1 d . . .
H45A H 0.3838 0.3423 0.4234 0.076 Uiso 1 1 calc R . .
H45B H 0.4065 0.3247 0.3983 0.076 Uiso 1 1 calc R . .
H45C H 0.4204 0.3853 0.4410 0.076 Uiso 1 1 calc R . .
O29 O 0.72150(7) 0.37270(13) 0.58387(11) 0.0278(6) Uani 1 1 d . . .
O30 O 0.75036(7) 0.28003(12) 0.63252(10) 0.0206(5) Uani 1 1 d . . .
C46 C 0.75087(10) 0.34020(18) 0.61895(14) 0.0197(7) Uani 1 1 d . . .
C47 C 0.78854(9) 0.37801(18) 0.64623(14) 0.0201(7) Uani 1 1 d . . .
C48 C 0.81941(10) 0.3306(2) 0.65590(17) 0.0307(9) Uani 1 1 d . . .
H48A H 0.8217 0.2922 0.6782 0.046 Uiso 1 1 calc R . .
H48B H 0.8434 0.3552 0.6747 0.046 Uiso 1 1 calc R . .
H48C H 0.8130 0.3138 0.6211 0.046 Uiso 1 1 calc R . .
C49 C 0.79836(11) 0.4039(2) 0.70067(16) 0.0334(10) Uani 1 1 d . . .
H49A H 0.8010 0.3652 0.7230 0.050 Uiso 1 1 calc R . .
H49B H 0.7782 0.4338 0.6944 0.050 Uiso 1 1 calc R . .
H49C H 0.8222 0.4292 0.7194 0.050 Uiso 1 1 calc R . .
C50 C 0.78495(11) 0.43789(19) 0.61165(16) 0.0291(9) Uani 1 1 d . . .
H50A H 0.7791 0.4211 0.5772 0.044 Uiso 1 1 calc R . .
H50B H 0.8088 0.4631 0.6308 0.044 Uiso 1 1 calc R . .
H50C H 0.7646 0.4680 0.6048 0.044 Uiso 1 1 calc R . .
O31 O 0.58627(7) 0.12085(12) 0.66811(10) 0.0240(6) Uani 1 1 d . . .
O32 O 0.61143(8) 0.20443(13) 0.72896(10) 0.0282(6) Uani 1 1 d . . .
C51 C 0.59779(10) 0.14569(19) 0.71342(15) 0.0246(8) Uani 1 1 d . . .
C52 C 0.59492(14) 0.0992(2) 0.75135(17) 0.0388(11) Uani 1 1 d . . .
C53 C 0.60632(18) 0.1379(2) 0.80255(19) 0.0564(15) Uani 1 1 d . . .
H53A H 0.6323 0.1543 0.8212 0.085 Uiso 1 1 calc R . .
H53B H 0.6046 0.1076 0.8266 0.085 Uiso 1 1 calc R . .
H53C H 0.5893 0.1767 0.7926 0.085 Uiso 1 1 calc R . .
C54 C 0.62152(16) 0.0385(2) 0.76526(19) 0.0521(14) Uani 1 1 d . . .
H54A H 0.6477 0.0547 0.7856 0.078 Uiso 1 1 calc R . .
H54B H 0.6148 0.0166 0.7318 0.078 Uiso 1 1 calc R . .
H54C H 0.6190 0.0057 0.7873 0.078 Uiso 1 1 calc R . .
C55 C 0.55462(16) 0.0735(3) 0.7218(2) 0.0589(15) Uani 1 1 d . . .
H55A H 0.5526 0.0436 0.7458 0.088 Uiso 1 1 calc R . .
H55B H 0.5479 0.0481 0.6896 0.088 Uiso 1 1 calc R . .
H55C H 0.5375 0.1121 0.7110 0.088 Uiso 1 1 calc R . .
O33 O 0.68852(7) 0.21787(12) 0.74261(9) 0.0226(5) Uani 1 1 d . . .
O34 O 0.67945(8) 0.28315(14) 0.79249(11) 0.0333(7) Uani 1 1 d . . .
C56 C 0.69834(11) 0.23855(19) 0.78903(15) 0.0265(8) Uani 1 1 d . . .
C57 C 0.73302(12) 0.2066(2) 0.83959(16) 0.0359(10) Uani 1 1 d . . .
C58 C 0.76594(11) 0.2043(2) 0.83408(17) 0.0380(10) Uani 1 1 d . . .
H58A H 0.7584 0.1784 0.8017 0.057 Uiso 1 1 calc R . .
H58B H 0.7878 0.1825 0.8661 0.057 Uiso 1 1 calc R . .
H58C H 0.7726 0.2507 0.8309 0.057 Uiso 1 1 calc R . .
C59 C 0.72244(14) 0.1331(2) 0.84412(19) 0.0482(12) Uani 1 1 d . . .
H59A H 0.7148 0.1076 0.8115 0.072 Uiso 1 1 calc R . .
H59B H 0.7015 0.1342 0.8477 0.072 Uiso 1 1 calc R . .
H59C H 0.7443 0.1111 0.8759 0.072 Uiso 1 1 calc R . .
C60 C 0.74458(14) 0.2474(3) 0.89018(17) 0.0532(14) Uani 1 1 d . . .
H60A H 0.7513 0.2938 0.8870 0.080 Uiso 1 1 calc R . .
H60B H 0.7664 0.2257 0.9223 0.080 Uiso 1 1 calc R . .
H60C H 0.7235 0.2487 0.8935 0.080 Uiso 1 1 calc R . .
O35 O 0.60804(8) 0.36991(13) 0.71853(11) 0.0307(6) Uani 1 1 d . . .
O36 O 0.54961(9) 0.40362(19) 0.68367(13) 0.0514(9) Uani 1 1 d . . .
C61 C 0.58302(13) 0.3925(2) 0.72351(18) 0.0369(10) Uani 1 1 d . . .
C62 C 0.59513(15) 0.4094(3) 0.78153(19) 0.0496(13) Uani 1 1 d . . .
C63 C 0.56088(16) 0.4302(3) 0.7803(2) 0.0571(14) Uani 1 1 d . . .
H63A H 0.5431 0.3922 0.7670 0.086 Uiso 1 1 calc R . .
H63B H 0.5485 0.4693 0.7562 0.086 Uiso 1 1 calc R . .
H63C H 0.5690 0.4424 0.8169 0.086 Uiso 1 1 calc R . .
C64 C 0.6137(2) 0.3460(3) 0.8168(2) 0.084(2) Uani 1 1 d . . .
H64A H 0.5952 0.3091 0.8029 0.126 Uiso 1 1 calc R . .
H64B H 0.6229 0.3563 0.8541 0.126 Uiso 1 1 calc R . .
H64C H 0.6349 0.3319 0.8159 0.126 Uiso 1 1 calc R . .
C65 C 0.62316(17) 0.4686(3) 0.8021(2) 0.0753(19) Uani 1 1 d . . .
H65A H 0.6316 0.4808 0.8388 0.113 Uiso 1 1 calc R . .
H65B H 0.6108 0.5078 0.7780 0.113 Uiso 1 1 calc R . .
H65C H 0.6450 0.4549 0.8025 0.113 Uiso 1 1 calc R . .
N6 N 0.67740(9) 0.44606(17) 0.47005(15) 0.0333(8) Uani 1 1 d . . .
O37 O 0.67772(7) 0.47592(13) 0.50737(11) 0.0292(6) Uani 1 1 d . . .
O38 O 0.66662(8) 0.38406(13) 0.46133(11) 0.0314(6) Uani 1 1 d . . .
O39 O 0.68659(10) 0.47420(16) 0.44339(15) 0.0535(9) Uani 1 1 d . . .
N7 N 0.49726(9) 0.11028(16) 0.57538(13) 0.0276(7) Uani 1 1 d . . .
O40 O 0.51920(7) 0.07018(12) 0.57442(10) 0.0223(5) Uani 1 1 d . . .
O41 O 0.50533(7) 0.17406(12) 0.57970(11) 0.0259(6) Uani 1 1 d . . .
O42 O 0.46937(9) 0.09102(16) 0.57232(16) 0.0516(9) Uani 1 1 d . . .
O43 O 0.54954(7) 0.41861(12) 0.59921(10) 0.0226(5) Uani 1 1 d D . .
H431 H 0.5701(10) 0.4468(19) 0.6155(16) 0.034 Uiso 1 1 d D . .
H432 H 0.5484(12) 0.409(2) 0.6280(14) 0.034 Uiso 1 1 d D . .
O44 O 0.72815(7) 0.23654(13) 0.69889(10) 0.0213(5) Uani 1 1 d D . .
H441 H 0.7170(11) 0.228(2) 0.7154(16) 0.032 Uiso 1 1 d D . .
H442 H 0.7518(9) 0.244(2) 0.7263(14) 0.032 Uiso 1 1 d D . .
N71 N 0.83903(9) 0.23424(16) 0.78142(12) 0.0255(7) Uani 1 1 d . . .
O71 O 0.80532(7) 0.21649(14) 0.76032(11) 0.0303(6) Uani 1 1 d . . .
O72 O 0.85200(8) 0.28320(14) 0.81448(11) 0.0338(7) Uani 1 1 d . . .
O73 O 0.85870(8) 0.20431(14) 0.77062(12) 0.0363(7) Uani 1 1 d . . .
N81 N 0.4508(4) 0.2370(8) 0.6728(6) 0.266(7) Uiso 1 1 d D . .
C81 C 0.4811(4) 0.2473(6) 0.6816(5) 0.159(4) Uiso 1 1 d D . .
C82 C 0.5142(2) 0.2607(4) 0.6822(3) 0.104(3) Uiso 1 1 d D . .
N82A N 0.6626(4) -0.3413(7) 0.5175(5) 0.104(4) Uiso 0.50 1 d PD . .
C83A C 0.6533(4) -0.2951(7) 0.4860(6) 0.085(4) Uiso 0.50 1 d PD . .
C84A C 0.6261(11) -0.248(2) 0.4397(16) 0.30(3) Uiso 0.50 1 d PD . .
N82B N 0.6409(6) -0.2441(9) 0.4487(7) 0.112(6) Uiso 0.50 1 d PD . .
C83B C 0.6652(7) -0.2256(12) 0.4453(9) 0.152(8) Uiso 0.50 1 d PD . .
C84B C 0.6985(8) -0.1885(15) 0.4583(12) 0.216(12) Uiso 0.50 1 d PD . .
N83A N 0.7814(4) 0.5999(8) 0.4880(6) 0.128(5) Uiso 0.50 1 d PD . .
C85A C 0.7540(4) 0.6094(9) 0.4859(7) 0.100(5) Uiso 0.50 1 d PD . .
C86A C 0.7196(5) 0.6222(10) 0.4812(8) 0.123(6) Uiso 0.50 1 d PD . .
N83B N 0.7286(3) 0.5717(5) 0.3782(4) 0.072(3) Uiso 0.50 1 d PD . .
C85B C 0.7256(4) 0.5920(7) 0.4119(5) 0.078(4) Uiso 0.50 1 d PD . .
C86B C 0.7165(5) 0.6274(8) 0.4471(7) 0.100(5) Uiso 0.50 1 d PD . .


_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
Y1 O29 2.235(2) . ?
Y1 O1 2.300(2) . ?
Y1 O11 2.315(3) . ?
Y1 O16 2.320(2) . ?
Y1 O38 2.381(3) . ?
Y1 O5 2.406(2) . ?
Y1 O37 2.508(3) . ?
Y1 O20 2.574(2) . ?
Y2 O21 2.267(2) . ?
Y2 O5 2.360(2) . ?
Y2 O30 2.375(2) . ?
Y2 O8 2.433(2) . ?
Y2 O44 2.443(3) . ?
Y2 O20 2.445(2) . ?
Y2 O22 2.450(2) . ?
Y2 N5 2.575(3) . ?
Y2 O2 2.660(2) . ?
Y3 O18 2.255(2) . ?
Y3 O31 2.267(2) . ?
Y3 O9 2.310(2) . ?
Y3 O6 2.358(2) . ?
Y3 O3 2.406(2) . ?
Y3 O41 2.412(2) . ?
Y3 O7 2.416(2) . ?
Y3 O40 2.504(2) . ?
Y4 O35 2.232(3) . ?
Y4 O32 2.299(3) . ?
Y4 O6 2.303(2) . ?
Y4 O12 2.328(3) . ?
Y4 O34 2.423(3) . ?
Y4 O7 2.433(2) . ?
Y4 O33 2.444(2) . ?
Y4 O4 2.563(2) . ?
Fe1 O2 1.995(2) . ?
Fe1 O1 2.002(2) . ?
Fe1 O4 2.003(2) . ?
Fe1 O6 2.004(2) . ?
Fe1 O3 2.005(2) . ?
Fe1 O5 2.034(2) . ?
Fe2 O2 1.923(2) . ?
Fe2 O9 1.974(2) . ?
Fe2 O21 2.011(2) . ?
Fe2 O23 2.025(2) . ?
Fe2 O8 2.038(2) . ?
Fe2 N1 2.218(3) . ?
Fe3 O4 1.891(2) . ?
Fe3 O13 1.904(2) . ?
Fe3 O11 1.947(3) . ?
Fe3 O12 1.951(2) . ?
Fe3 N2 2.208(3) . ?
Fe4 O2 1.925(2) . ?
Fe4 O17 2.018(2) . ?
Fe4 O25 2.020(2) . ?
Fe4 O1 2.030(2) . ?
Fe4 O24 2.042(2) . ?
Fe4 O20 2.123(2) . ?
Fe5 O15 1.987(2) . ?
Fe5 O3 1.993(2) . ?
Fe5 O4 2.004(2) . ?
Fe5 O43 2.012(2) . ?
Fe5 O27 2.012(2) . ?
Fe5 O7 2.067(2) . ?
Fe6 O1 1.913(2) . ?
Fe6 O16 1.973(2) . ?
Fe6 O14 2.012(2) . ?
Fe6 O15 2.052(2) . ?
Fe6 O26 2.098(2) . ?
Fe6 N3 2.177(3) . ?
Fe7 O3 1.944(2) . ?
Fe7 O18 1.950(2) . ?
Fe7 O17 2.025(2) . ?
Fe7 O28 2.039(2) . ?
Fe7 O14 2.041(2) . ?
Fe7 N4 2.252(3) . ?
O5 H5 0.79(3) . ?
O6 H6 0.81(3) . ?
O7 H7 0.83(3) . ?
N1 C5 1.479(5) . ?
N1 C1 1.482(5) . ?
N1 C3 1.495(4) . ?
C1 C2 1.512(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O8 1.427(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O9 1.427(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.509(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O10 1.413(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O10 H10 0.93(3) . ?
N2 C11 1.474(5) . ?
N2 C7 1.475(5) . ?
N2 C9 1.481(5) . ?
C7 C8 1.506(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O11 1.444(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O12 1.424(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.418(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N3 C17 1.471(4) . ?
N3 C15 1.484(5) . ?
N3 C13 1.488(4) . ?
C13 C14 1.522(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O14 1.440(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.512(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O15 1.438(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.540(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O16 1.428(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N4 C21 1.485(4) . ?
N4 C19 1.485(4) . ?
N4 C23 1.489(4) . ?
C19 C20 1.508(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O17 1.433(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O18 1.421(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.524(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O19 1.418(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O19 H19 0.82(3) . ?
N5 C25 1.482(4) . ?
N5 C27 1.484(4) . ?
N5 C29 1.489(4) . ?
C25 C26 1.508(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O20 1.444(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O21 1.408(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.508(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O22 1.438(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O22 H22 0.83(3) . ?
O23 C31 1.262(4) . ?
O24 C31 1.268(4) . ?
C31 C32 1.540(5) . ?
C32 C33 1.532(5) . ?
C32 C34 1.533(5) . ?
C32 C35 1.535(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O25 C36 1.274(4) . ?
O26 C36 1.257(4) . ?
C36 C37 1.532(5) . ?
C37 C38B 1.508(8) . ?
C37 C38A 1.525(7) . ?
C37 C39A 1.493(8) . ?
C37 C40B 1.506(8) . ?
C37 C39B 1.571(8) . ?
C37 C40A 1.582(7) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
O27 C41 1.266(4) . ?
O28 C41 1.265(4) . ?
C41 C42 1.531(5) . ?
C42 C44 1.519(6) . ?
C42 C43 1.524(5) . ?
C42 C45 1.531(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O29 C46 1.264(4) . ?
O30 C46 1.259(4) . ?
C46 C47 1.533(5) . ?
C47 C48 1.518(5) . ?
C47 C50 1.525(5) . ?
C47 C49 1.534(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O31 C51 1.257(4) . ?
O32 C51 1.260(5) . ?
C51 C52 1.532(5) . ?
C52 C55 1.520(7) . ?
C52 C53 1.532(6) . ?
C52 C54 1.542(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O33 C56 1.278(4) . ?
O34 C56 1.248(5) . ?
C56 C57 1.529(5) . ?
C57 C60 1.535(6) . ?
C57 C58 1.537(6) . ?
C57 C59 1.548(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O35 C61 1.264(5) . ?
O36 C61 1.258(5) . ?
C61 C62 1.553(6) . ?
C62 C63 1.525(7) . ?
C62 C65 1.533(8) . ?
C62 C64 1.535(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N6 O39 1.224(4) . ?
N6 O37 1.269(4) . ?
N6 O38 1.279(4) . ?
N7 O42 1.223(4) . ?
N7 O40 1.252(4) . ?
N7 O41 1.290(4) . ?
O43 H431 0.92(3) . ?
O43 H432 0.92(3) . ?
O44 H441 0.89(3) . ?
O44 H442 0.88(3) . ?
N71 O73 1.230(4) . ?
N71 O71 1.262(4) . ?
N71 O72 1.264(4) . ?
N81 C81 1.198(12) . ?
C81 C82 1.456(11) . ?
N82A C83A 1.207(13) . ?
C83A C84A 1.512(17) . ?
N82B C83B 1.178(15) . ?
C83B C84B 1.460(16) . ?
N83A C85A 1.172(13) . ?
C85A C86A 1.440(15) . ?
N83B C85B 1.176(11) . ?
C85B C86B 1.509(14) . ?

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
O29 Y1 O1 144.77(8) . . ?
O29 Y1 O11 85.46(9) . . ?
O1 Y1 O11 103.97(8) . . ?
O29 Y1 O16 146.71(9) . . ?
O1 Y1 O16 68.52(8) . . ?
O11 Y1 O16 84.96(9) . . ?
O29 Y1 O38 82.49(10) . . ?
O1 Y1 O38 110.35(9) . . ?
O11 Y1 O38 135.62(9) . . ?
O16 Y1 O38 82.34(9) . . ?
O29 Y1 O5 81.19(8) . . ?
O1 Y1 O5 69.22(8) . . ?
O11 Y1 O5 74.72(8) . . ?
O16 Y1 O5 126.32(8) . . ?
O38 Y1 O5 143.82(9) . . ?
O29 Y1 O37 73.02(9) . . ?
O1 Y1 O37 141.07(8) . . ?
O11 Y1 O37 83.22(9) . . ?
O16 Y1 O37 74.23(8) . . ?
O38 Y1 O37 52.41(9) . . ?
O5 Y1 O37 147.20(9) . . ?
O29 Y1 O20 81.97(8) . . ?
O1 Y1 O20 69.38(7) . . ?
O11 Y1 O20 141.20(8) . . ?
O16 Y1 O20 123.48(8) . . ?
O38 Y1 O20 78.74(8) . . ?
O5 Y1 O20 67.15(8) . . ?
O37 Y1 O20 126.82(8) . . ?
O21 Y2 O5 133.23(8) . . ?
O21 Y2 O30 141.63(8) . . ?
O5 Y2 O30 80.96(8) . . ?
O21 Y2 O8 66.03(8) . . ?
O5 Y2 O8 91.28(8) . . ?
O30 Y2 O8 141.78(8) . . ?
O21 Y2 O44 129.24(8) . . ?
O5 Y2 O44 70.59(8) . . ?
O30 Y2 O44 71.84(8) . . ?
O8 Y2 O44 70.29(8) . . ?
O21 Y2 O20 90.93(8) . . ?
O5 Y2 O20 70.03(8) . . ?
O30 Y2 O20 85.63(8) . . ?
O8 Y2 O20 126.80(7) . . ?
O44 Y2 O20 137.02(8) . . ?
O21 Y2 O22 81.96(8) . . ?
O5 Y2 O22 140.84(8) . . ?
O30 Y2 O22 74.63(8) . . ?
O8 Y2 O22 89.45(8) . . ?
O44 Y2 O22 72.91(8) . . ?
O20 Y2 O22 136.17(8) . . ?
O21 Y2 N5 67.99(8) . . ?
O5 Y2 N5 134.57(8) . . ?
O30 Y2 N5 74.96(9) . . ?
O8 Y2 N5 130.59(8) . . ?
O44 Y2 N5 133.15(9) . . ?
O20 Y2 N5 70.22(8) . . ?
O22 Y2 N5 67.02(9) . . ?
O21 Y2 O2 67.35(7) . . ?
O5 Y2 O2 65.88(7) . . ?
O30 Y2 O2 141.32(7) . . ?
O8 Y2 O2 61.70(7) . . ?
O44 Y2 O2 112.16(8) . . ?
O20 Y2 O2 65.22(7) . . ?
O22 Y2 O2 144.04(7) . . ?
N5 Y2 O2 114.46(8) . . ?
O18 Y3 O31 145.49(9) . . ?
O18 Y3 O9 80.06(8) . . ?
O31 Y3 O9 86.50(9) . . ?
O18 Y3 O6 126.44(8) . . ?
O31 Y3 O6 80.95(8) . . ?
O9 Y3 O6 78.91(8) . . ?
O18 Y3 O3 66.90(8) . . ?
O31 Y3 O3 147.62(8) . . ?
O9 Y3 O3 105.28(8) . . ?
O6 Y3 O3 72.22(8) . . ?
O18 Y3 O41 85.59(9) . . ?
O31 Y3 O41 83.56(9) . . ?
O9 Y3 O41 138.13(8) . . ?
O6 Y3 O41 138.54(8) . . ?
O3 Y3 O41 104.70(8) . . ?
O18 Y3 O7 121.71(8) . . ?
O31 Y3 O7 85.78(9) . . ?
O9 Y3 O7 146.96(8) . . ?
O6 Y3 O7 68.16(8) . . ?
O3 Y3 O7 67.79(8) . . ?
O41 Y3 O7 72.54(8) . . ?
O18 Y3 O40 75.13(8) . . ?
O31 Y3 O40 72.33(8) . . ?
O9 Y3 O40 86.04(8) . . ?
O6 Y3 O40 150.03(8) . . ?
O3 Y3 O40 137.30(8) . . ?
O41 Y3 O40 52.20(8) . . ?
O7 Y3 O40 121.69(8) . . ?
O35 Y4 O32 92.31(10) . . ?
O35 Y4 O6 149.32(9) . . ?
O32 Y4 O6 90.73(9) . . ?
O35 Y4 O12 88.39(10) . . ?
O32 Y4 O12 154.78(9) . . ?
O6 Y4 O12 101.41(9) . . ?
O35 Y4 O34 82.90(9) . . ?
O32 Y4 O34 74.90(10) . . ?
O6 Y4 O34 127.21(9) . . ?
O12 Y4 O34 80.19(9) . . ?
O35 Y4 O7 82.19(9) . . ?
O32 Y4 O7 77.38(9) . . ?
O6 Y4 O7 68.72(8) . . ?
O12 Y4 O7 127.59(8) . . ?
O34 Y4 O7 147.80(9) . . ?
O35 Y4 O33 135.91(9) . . ?
O32 Y4 O33 82.96(9) . . ?
O6 Y4 O33 74.75(8) . . ?
O12 Y4 O33 79.12(8) . . ?
O34 Y4 O33 53.47(8) . . ?
O7 Y4 O33 137.90(8) . . ?
O35 Y4 O4 92.52(9) . . ?
O32 Y4 O4 141.20(8) . . ?
O6 Y4 O4 66.99(7) . . ?
O12 Y4 O4 63.85(8) . . ?
O34 Y4 O4 143.89(9) . . ?
O7 Y4 O4 65.23(8) . . ?
O33 Y4 O4 118.06(8) . . ?
O2 Fe1 O1 83.49(9) . . ?
O2 Fe1 O4 170.17(9) . . ?
O1 Fe1 O4 104.81(9) . . ?
O2 Fe1 O6 87.68(9) . . ?
O1 Fe1 O6 169.76(9) . . ?
O4 Fe1 O6 84.48(9) . . ?
O2 Fe1 O3 100.51(9) . . ?
O1 Fe1 O3 87.60(9) . . ?
O4 Fe1 O3 85.30(9) . . ?
O6 Fe1 O3 88.92(9) . . ?
O2 Fe1 O5 85.72(9) . . ?
O1 Fe1 O5 82.97(9) . . ?
O4 Fe1 O5 90.04(9) . . ?
O6 Fe1 O5 101.59(9) . . ?
O3 Fe1 O5 168.06(9) . . ?
O2 Fe2 O9 97.70(9) . . ?
O2 Fe2 O21 88.74(9) . . ?
O9 Fe2 O21 172.17(10) . . ?
O2 Fe2 O23 99.59(9) . . ?
O9 Fe2 O23 96.01(9) . . ?
O21 Fe2 O23 87.26(9) . . ?
O2 Fe2 O8 82.73(9) . . ?
O9 Fe2 O8 97.69(9) . . ?
O21 Fe2 O8 78.62(9) . . ?
O23 Fe2 O8 165.67(9) . . ?
O2 Fe2 N1 164.37(10) . . ?
O9 Fe2 N1 78.87(10) . . ?
O21 Fe2 N1 93.73(10) . . ?
O23 Fe2 N1 95.94(10) . . ?
O8 Fe2 N1 82.64(10) . . ?
O4 Fe3 O13 101.60(10) . . ?
O4 Fe3 O11 109.23(10) . . ?
O13 Fe3 O11 116.21(11) . . ?
O4 Fe3 O12 84.90(10) . . ?
O13 Fe3 O12 121.45(11) . . ?
O11 Fe3 O12 115.82(11) . . ?
O4 Fe3 N2 164.01(12) . . ?
O13 Fe3 N2 80.91(11) . . ?
O11 Fe3 N2 83.12(12) . . ?
O12 Fe3 N2 80.44(11) . . ?
O2 Fe4 O17 97.97(9) . . ?
O2 Fe4 O25 169.93(10) . . ?
O17 Fe4 O25 91.55(9) . . ?
O2 Fe4 O1 84.52(9) . . ?
O17 Fe4 O1 87.85(9) . . ?
O25 Fe4 O1 92.62(9) . . ?
O2 Fe4 O24 95.69(9) . . ?
O17 Fe4 O24 90.00(9) . . ?
O25 Fe4 O24 87.53(9) . . ?
O1 Fe4 O24 177.86(9) . . ?
O2 Fe4 O20 85.72(9) . . ?
O17 Fe4 O20 170.83(9) . . ?
O25 Fe4 O20 84.38(9) . . ?
O1 Fe4 O20 84.13(9) . . ?
O24 Fe4 O20 98.01(9) . . ?
O15 Fe5 O3 90.21(9) . . ?
O15 Fe5 O4 88.08(10) . . ?
O3 Fe5 O4 85.59(9) . . ?
O15 Fe5 O43 93.93(10) . . ?
O3 Fe5 O43 175.44(10) . . ?
O4 Fe5 O43 92.62(10) . . ?
O15 Fe5 O27 98.85(10) . . ?
O3 Fe5 O27 94.77(9) . . ?
O4 Fe5 O27 173.06(10) . . ?
O43 Fe5 O27 86.50(10) . . ?
O15 Fe5 O7 169.03(10) . . ?
O3 Fe5 O7 82.92(9) . . ?
O4 Fe5 O7 82.89(10) . . ?
O43 Fe5 O7 92.70(10) . . ?
O27 Fe5 O7 90.27(10) . . ?
O1 Fe6 O16 84.00(9) . . ?
O1 Fe6 O14 112.77(9) . . ?
O16 Fe6 O14 162.12(9) . . ?
O1 Fe6 O15 97.89(9) . . ?
O16 Fe6 O15 97.07(10) . . ?
O14 Fe6 O15 87.06(9) . . ?
O1 Fe6 O26 95.95(9) . . ?
O16 Fe6 O26 86.22(10) . . ?
O14 Fe6 O26 85.86(9) . . ?
O15 Fe6 O26 166.03(9) . . ?
O1 Fe6 N3 163.28(10) . . ?
O16 Fe6 N3 80.07(10) . . ?
O14 Fe6 N3 83.66(10) . . ?
O15 Fe6 N3 79.19(10) . . ?
O26 Fe6 N3 88.05(10) . . ?
O3 Fe7 O18 82.67(9) . . ?
O3 Fe7 O17 96.60(9) . . ?
O18 Fe7 O17 100.21(9) . . ?
O3 Fe7 O28 98.04(9) . . ?
O18 Fe7 O28 88.88(10) . . ?
O17 Fe7 O28 163.64(9) . . ?
O3 Fe7 O14 100.35(9) . . ?
O18 Fe7 O14 175.18(9) . . ?
O17 Fe7 O14 83.24(9) . . ?
O28 Fe7 O14 86.98(9) . . ?
O3 Fe7 N4 161.32(10) . . ?
O18 Fe7 N4 79.59(10) . . ?
O17 Fe7 N4 80.90(9) . . ?
O28 Fe7 N4 87.48(10) . . ?
O14 Fe7 N4 97.75(10) . . ?
Fe6 O1 Fe1 124.00(11) . . ?
Fe6 O1 Fe4 120.12(11) . . ?
Fe1 O1 Fe4 93.81(9) . . ?
Fe6 O1 Y1 105.10(9) . . ?
Fe1 O1 Y1 104.19(9) . . ?
Fe4 O1 Y1 108.04(9) . . ?
Fe2 O2 Fe4 125.50(12) . . ?
Fe2 O2 Fe1 134.73(12) . . ?
Fe4 O2 Fe1 97.36(10) . . ?
Fe2 O2 Y2 86.78(8) . . ?
Fe4 O2 Y2 103.18(9) . . ?
Fe1 O2 Y2 97.91(8) . . ?
Fe7 O3 Fe5 121.94(11) . . ?
Fe7 O3 Fe1 131.65(12) . . ?
Fe5 O3 Fe1 94.47(9) . . ?
Fe7 O3 Y3 102.25(9) . . ?
Fe5 O3 Y3 105.26(9) . . ?
Fe1 O3 Y3 96.55(9) . . ?
Fe3 O4 Fe1 126.12(12) . . ?
Fe3 O4 Fe5 130.38(12) . . ?
Fe1 O4 Fe5 94.20(9) . . ?
Fe3 O4 Y4 97.83(9) . . ?
Fe1 O4 Y4 98.86(9) . . ?
Fe5 O4 Y4 103.53(9) . . ?
Fe1 O5 Y2 107.00(10) . . ?
Fe1 O5 Y1 99.57(9) . . ?
Y2 O5 Y1 111.42(10) . . ?
Fe1 O5 H5 113(3) . . ?
Y2 O5 H5 106(3) . . ?
Y1 O5 H5 119(3) . . ?
Fe1 O6 Y4 107.90(10) . . ?
Fe1 O6 Y3 98.10(9) . . ?
Y4 O6 Y3 109.64(9) . . ?
Fe1 O6 H6 111(3) . . ?
Y4 O6 H6 117(3) . . ?
Y3 O6 H6 112(3) . . ?
Fe5 O7 Y3 102.62(10) . . ?
Fe5 O7 Y4 106.14(10) . . ?
Y3 O7 Y4 103.61(9) . . ?
Fe5 O7 H7 109(3) . . ?
Y3 O7 H7 115(3) . . ?
Y4 O7 H7 118(3) . . ?
C5 N1 C1 114.3(3) . . ?
C5 N1 C3 109.6(3) . . ?
C1 N1 C3 113.4(3) . . ?
C5 N1 Fe2 114.0(2) . . ?
C1 N1 Fe2 102.9(2) . . ?
C3 N1 Fe2 101.9(2) . . ?
N1 C1 C2 110.3(3) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
O8 C2 C1 110.7(3) . . ?
O8 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
O8 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 O8 Fe2 111.61(19) . . ?
C2 O8 Y2 121.95(19) . . ?
Fe2 O8 Y2 90.71(8) . . ?
N1 C3 C4 109.7(3) . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O9 C4 C3 112.1(3) . . ?
O9 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
O9 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 O9 Fe2 117.22(19) . . ?
C4 O9 Y3 114.53(19) . . ?
Fe2 O9 Y3 127.13(10) . . ?
N1 C5 C6 119.0(3) . . ?
N1 C5 H5A 107.6 . . ?
C6 C5 H5A 107.6 . . ?
N1 C5 H5B 107.6 . . ?
C6 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
O10 C6 C5 112.6(3) . . ?
O10 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
O10 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 O10 H10 109(3) . . ?
C11 N2 C7 112.6(3) . . ?
C11 N2 C9 112.4(3) . . ?
C7 N2 C9 114.2(3) . . ?
C11 N2 Fe3 106.6(2) . . ?
C7 N2 Fe3 104.1(2) . . ?
C9 N2 Fe3 106.1(2) . . ?
N2 C7 C8 110.0(3) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O11 C8 C7 109.4(3) . . ?
O11 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
O11 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C8 O11 Fe3 112.4(2) . . ?
C8 O11 Y1 121.9(2) . . ?
Fe3 O11 Y1 125.61(11) . . ?
N2 C9 C10 109.4(3) . . ?
N2 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O12 C10 C9 108.1(3) . . ?
O12 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O12 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C10 O12 Fe3 117.3(2) . . ?
C10 O12 Y4 134.3(3) . . ?
Fe3 O12 Y4 104.27(10) . . ?
N2 C11 C12 107.9(3) . . ?
N2 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N2 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O13 C12 C11 108.5(3) . . ?
O13 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O13 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C12 O13 Fe3 116.3(2) . . ?
C17 N3 C15 113.2(3) . . ?
C17 N3 C13 115.4(3) . . ?
C15 N3 C13 111.4(3) . . ?
C17 N3 Fe6 104.0(2) . . ?
C15 N3 Fe6 109.2(2) . . ?
C13 N3 Fe6 102.5(2) . . ?
N3 C13 C14 108.3(3) . . ?
N3 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N3 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O14 C14 C13 109.5(3) . . ?
O14 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O14 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 O14 Fe6 110.87(18) . . ?
C14 O14 Fe7 130.0(2) . . ?
Fe6 O14 Fe7 108.94(10) . . ?
N3 C15 C16 111.4(3) . . ?
N3 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O15 C16 C15 107.5(3) . . ?
O15 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
O15 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C16 O15 Fe5 124.4(2) . . ?
C16 O15 Fe6 109.2(2) . . ?
Fe5 O15 Fe6 125.57(11) . . ?
N3 C17 C18 108.9(3) . . ?
N3 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
N3 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O16 C18 C17 109.6(3) . . ?
O16 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
O16 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 O16 Fe6 117.9(2) . . ?
C18 O16 Y1 139.3(2) . . ?
Fe6 O16 Y1 102.38(9) . . ?
C21 N4 C19 111.2(3) . . ?
C21 N4 C23 111.9(3) . . ?
C19 N4 C23 111.1(3) . . ?
C21 N4 Fe7 104.43(19) . . ?
C19 N4 Fe7 105.01(19) . . ?
C23 N4 Fe7 112.8(2) . . ?
N4 C19 C20 109.4(3) . . ?
N4 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
N4 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
O17 C20 C19 108.4(3) . . ?
O17 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O17 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C20 O17 Fe4 118.26(19) . . ?
C20 O17 Fe7 109.19(19) . . ?
Fe4 O17 Fe7 130.72(11) . . ?
N4 C21 C22 109.1(3) . . ?
N4 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N4 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O18 C22 C21 108.3(3) . . ?
O18 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 . . ?
O18 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C22 O18 Fe7 118.84(19) . . ?
C22 O18 Y3 132.77(19) . . ?
Fe7 O18 Y3 107.68(10) . . ?
N4 C23 C24 117.0(3) . . ?
N4 C23 H23A 108.0 . . ?
C24 C23 H23A 108.0 . . ?
N4 C23 H23B 108.0 . . ?
C24 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
O19 C24 C23 114.0(3) . . ?
O19 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
O19 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.6 . . ?
C24 O19 H19 108(3) . . ?
C25 N5 C27 109.2(3) . . ?
C25 N5 C29 110.0(3) . . ?
C27 N5 C29 111.7(3) . . ?
C25 N5 Y2 104.99(19) . . ?
C27 N5 Y2 111.2(2) . . ?
C29 N5 Y2 109.5(2) . . ?
N5 C25 C26 112.9(3) . . ?
N5 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N5 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
O20 C26 C25 112.4(3) . . ?
O20 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
O20 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C26 O20 Fe4 112.97(19) . . ?
C26 O20 Y2 116.59(18) . . ?
Fe4 O20 Y2 104.70(9) . . ?
C26 O20 Y1 120.29(19) . . ?
Fe4 O20 Y1 96.15(8) . . ?
Y2 O20 Y1 103.30(8) . . ?
N5 C27 C28 112.4(3) . . ?
N5 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
N5 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
O21 C28 C27 109.3(3) . . ?
O21 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
O21 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C28 O21 Fe2 138.3(2) . . ?
C28 O21 Y2 125.24(19) . . ?
Fe2 O21 Y2 96.38(9) . . ?
N5 C29 C30 111.4(3) . . ?
N5 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N5 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
O22 C30 C29 109.7(3) . . ?
O22 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
O22 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 O22 Y2 121.5(2) . . ?
C30 O22 H22 102(3) . . ?
Y2 O22 H22 116(3) . . ?
C31 O23 Fe2 125.8(2) . . ?
C31 O24 Fe4 133.6(2) . . ?
O23 C31 O24 124.7(3) . . ?
O23 C31 C32 118.3(3) . . ?
O24 C31 C32 117.1(3) . . ?
C33 C32 C34 110.4(3) . . ?
C33 C32 C35 108.1(3) . . ?
C34 C32 C35 110.0(3) . . ?
C33 C32 C31 107.9(3) . . ?
C34 C32 C31 109.3(3) . . ?
C35 C32 C31 111.2(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O25 Fe4 132.8(2) . . ?
C36 O26 Fe6 133.0(2) . . ?
O26 C36 O25 124.3(3) . . ?
O26 C36 C37 119.2(3) . . ?
O25 C36 C37 116.4(3) . . ?
C38A C37 C39A 111.1(5) . . ?
C38B C37 C40B 112.1(6) . . ?
C38B C37 C36 112.0(4) . . ?
C38A C37 C36 109.5(4) . . ?
C39A C37 C36 113.9(4) . . ?
C40B C37 C36 107.0(4) . . ?
C38B C37 C39B 110.9(6) . . ?
C40B C37 C39B 107.6(6) . . ?
C36 C37 C39B 106.9(4) . . ?
C38A C37 C40A 108.3(5) . . ?
C39A C37 C40A 108.2(5) . . ?
C36 C37 C40A 105.6(4) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C41 O27 Fe5 137.0(2) . . ?
C41 O28 Fe7 132.0(2) . . ?
O28 C41 O27 124.4(3) . . ?
O28 C41 C42 117.8(3) . . ?
O27 C41 C42 117.7(3) . . ?
C44 C42 C43 109.3(3) . . ?
C44 C42 C45 111.4(4) . . ?
C43 C42 C45 109.0(3) . . ?
C44 C42 C41 110.3(3) . . ?
C43 C42 C41 110.3(3) . . ?
C45 C42 C41 106.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O29 Y1 144.3(2) . . ?
C46 O30 Y2 135.9(2) . . ?
O30 C46 O29 123.4(3) . . ?
O30 C46 C47 119.8(3) . . ?
O29 C46 C47 116.8(3) . . ?
C48 C47 C50 109.5(3) . . ?
C48 C47 C46 110.8(3) . . ?
C50 C47 C46 110.7(3) . . ?
C48 C47 C49 109.5(3) . . ?
C50 C47 C49 109.7(3) . . ?
C46 C47 C49 106.5(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O31 Y3 135.7(2) . . ?
C51 O32 Y4 133.7(2) . . ?
O31 C51 O32 124.6(3) . . ?
O31 C51 C52 115.8(3) . . ?
O32 C51 C52 119.6(3) . . ?
C55 C52 C53 110.3(4) . . ?
C55 C52 C51 109.0(4) . . ?
C53 C52 C51 110.2(4) . . ?
C55 C52 C54 109.2(4) . . ?
C53 C52 C54 111.0(4) . . ?
C51 C52 C54 107.0(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O33 Y4 92.2(2) . . ?
C56 O34 Y4 94.0(2) . . ?
O34 C56 O33 120.1(3) . . ?
O34 C56 C57 121.3(3) . . ?
O33 C56 C57 118.6(3) . . ?
O34 C56 Y4 59.64(19) . . ?
O33 C56 Y4 60.68(18) . . ?
C57 C56 Y4 174.4(3) . . ?
C56 C57 C60 110.4(4) . . ?
C56 C57 C58 110.0(3) . . ?
C60 C57 C58 109.8(4) . . ?
C56 C57 C59 107.6(4) . . ?
C60 C57 C59 110.0(4) . . ?
C58 C57 C59 109.1(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O35 Y4 150.0(3) . . ?
O36 C61 O35 122.8(4) . . ?
O36 C61 C62 119.6(4) . . ?
O35 C61 C62 117.5(4) . . ?
C63 C62 C65 110.0(4) . . ?
C63 C62 C64 110.3(5) . . ?
C65 C62 C64 111.2(5) . . ?
C63 C62 C61 110.3(4) . . ?
C65 C62 C61 106.8(4) . . ?
C64 C62 C61 108.1(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O39 N6 O37 122.8(4) . . ?
O39 N6 O38 121.1(4) . . ?
O37 N6 O38 116.1(3) . . ?
N6 O37 Y1 92.8(2) . . ?
N6 O38 Y1 98.6(2) . . ?
O42 N7 O40 122.6(3) . . ?
O42 N7 O41 120.6(3) . . ?
O40 N7 O41 116.7(3) . . ?
N7 O40 Y3 93.87(19) . . ?
N7 O41 Y3 97.19(19) . . ?
Fe5 O43 H431 113(3) . . ?
Fe5 O43 H432 116(3) . . ?
H431 O43 H432 101(4) . . ?
Y2 O44 H441 123(3) . . ?
Y2 O44 H442 129(3) . . ?
H441 O44 H442 103(4) . . ?
O73 N71 O71 121.1(3) . . ?
O73 N71 O72 121.2(3) . . ?
O71 N71 O72 117.8(3) . . ?
N81 C81 C82 170.1(15) . . ?
N82A C83A N82B 177(2) . . ?
N82B C83B C84B 159(3) . . ?
N83A C85A C86A 178(2) . . ?
N83B C85B C86B 169.1(15) . . ?
N83B C85B C85A 141.6(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O12 0.79(3) 2.53(3) 3.212(4) 145(4) .
O6 H6 O8 0.81(3) 1.84(3) 2.619(3) 159(4) .
O10 H10 O72 0.93(3) 1.91(3) 2.810(4) 163(4) 4_646
O19 H19 O72 0.82(3) 2.01(3) 2.830(4) 172(5) 8_455
O22 H22 O71 0.83(3) 1.92(3) 2.726(4) 165(4) .
O43 H431 O13 0.92(3) 1.67(3) 2.563(4) 165(4) .
O43 H432 O36 0.92(3) 1.67(3) 2.579(4) 171(4) .
O44 H441 O33 0.89(3) 1.86(3) 2.744(4) 172(4) .
O44 H442 O71 0.88(3) 2.00(3) 2.764(4) 144(4) .

_diffrn_measured_fraction_theta_max 0.925
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.105


