# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_sb458b
_database_code_depnum_ccdc_archive 'CCDC 937876'
_audit_update_record             
;
2013-12-09 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H129 Dy2 Fe4 N11 O26'
_chemical_formula_weight         1981.15

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.4435(9)
_cell_length_b                   17.3551(11)
_cell_length_c                   18.0251(12)
_cell_angle_alpha                92.765(2)
_cell_angle_beta                 104.869(2)
_cell_angle_gamma                96.595(2)
_cell_volume                     4323.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4694
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      21.19

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4663
_exptl_absorpt_correction_T_max  0.8291
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44844
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         24.47
_reflns_number_total             14285
_reflns_number_gt                11072
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 organic ligands in this structure have the distorted geometry and
 unreasonably high temperature factors therefore the rigid-body constrains
 and restrsains were applied to all light atoms together to keep the similar
 and reasonable geometry of all similar groups.
;

_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)+(0.0522P)²+27.0732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14285
_refine_ls_number_parameters     1040
_refine_ls_number_restraints     507
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.52608(2) 0.276790(19) 0.16482(2) 0.02120(11) Uani 1 1 d . A .
Dy2 Dy 0.55826(3) 0.28669(2) 0.38514(2) 0.02416(11) Uani 1 1 d . A .
Fe1 Fe 0.34118(8) 0.22133(6) 0.24282(7) 0.0281(3) Uani 1 1 d . A .
Fe2 Fe 0.33500(9) 0.23439(7) 0.41752(8) 0.0367(3) Uani 1 1 d . A .
Fe3 Fe 0.72517(8) 0.22187(6) 0.30267(6) 0.0233(3) Uani 1 1 d . A .
Fe4 Fe 0.73297(8) 0.21800(7) 0.12845(7) 0.0279(3) Uani 1 1 d . A .
C1 C 0.4941(9) 0.4613(6) 0.1934(7) 0.0667(18) Uani 1 1 d U A .
C2 C 0.5115(9) 0.5444(6) 0.1698(7) 0.0719(16) Uani 1 1 d DU . .
C3 C 0.5117(9) 0.6011(6) 0.2344(7) 0.0719(16) Uani 1 1 d U A .
H3A H 0.5290 0.6540 0.2213 0.108 Uiso 1 1 calc R . .
H3B H 0.5590 0.5902 0.2811 0.108 Uiso 1 1 calc R . .
H3C H 0.4472 0.5964 0.2434 0.108 Uiso 1 1 calc R . .
C4 C 0.4158(11) 0.5589(10) 0.1153(12) 0.076(2) Uani 0.595(6) 1 d PDU A 1
H4A H 0.3703 0.5697 0.1453 0.114 Uiso 0.595(6) 1 calc PR A 1
H4B H 0.3886 0.5127 0.0796 0.114 Uiso 0.595(6) 1 calc PR A 1
H4C H 0.4272 0.6036 0.0861 0.114 Uiso 0.595(6) 1 calc PR A 1
C4' C 0.4702(17) 0.5443(15) 0.0826(9) 0.078(2) Uani 0.405(6) 1 d PDU A 2
H4'1 H 0.4097 0.5087 0.0661 0.117 Uiso 0.405(6) 1 calc PR A 2
H4'2 H 0.5168 0.5273 0.0563 0.117 Uiso 0.405(6) 1 calc PR A 2
H4'3 H 0.4578 0.5970 0.0695 0.117 Uiso 0.405(6) 1 calc PR A 2
C5 C 0.6093(9) 0.5621(7) 0.1547(8) 0.082(2) Uani 1 1 d DU A .
H5A H 0.6134 0.5269 0.1117 0.123 Uiso 1 1 calc R . .
H5B H 0.6597 0.5547 0.2009 0.123 Uiso 1 1 calc R . .
H5C H 0.6184 0.6161 0.1415 0.123 Uiso 1 1 calc R . .
C6 C 0.2872(7) 0.2904(7) 0.0963(6) 0.0561(19) Uani 1 1 d U A .
C7 C 0.2098(7) 0.3090(8) 0.0285(7) 0.0672(18) Uani 1 1 d DU . .
C8 C 0.1664(8) 0.3783(8) 0.0603(7) 0.078(2) Uani 1 1 d U . .
H8A H 0.1113 0.3910 0.0203 0.117 Uiso 1 1 calc R . .
H8B H 0.2159 0.4239 0.0749 0.117 Uiso 1 1 calc R . .
H8C H 0.1447 0.3634 0.1055 0.117 Uiso 1 1 calc R . .
C9 C 0.1295(8) 0.2449(8) 0.0051(8) 0.088(3) Uani 1 1 d U . .
H9A H 0.0739 0.2632 -0.0298 0.131 Uiso 1 1 calc R . .
H9B H 0.1114 0.2270 0.0508 0.131 Uiso 1 1 calc R . .
H9C H 0.1498 0.2018 -0.0213 0.131 Uiso 1 1 calc R . .
C10 C 0.2524(9) 0.3387(9) -0.0326(7) 0.088(2) Uani 1 1 d DU . .
H10A H 0.2757 0.2961 -0.0572 0.132 Uiso 1 1 calc R . .
H10B H 0.3065 0.3795 -0.0098 0.132 Uiso 1 1 calc R . .
H10C H 0.2032 0.3603 -0.0711 0.132 Uiso 1 1 calc R . .
C11 C 0.5436(7) 0.1734(4) 0.0079(5) 0.0340(14) Uani 1 1 d U A .
C12 C 0.4895(7) 0.1443(5) -0.0743(5) 0.0373(13) Uani 1 1 d U . .
C13 C 0.3887(7) 0.1056(6) -0.0770(6) 0.0497(18) Uani 1 1 d U . .
H13A H 0.3545 0.0868 -0.1302 0.074 Uiso 1 1 calc R . .
H13B H 0.3531 0.1435 -0.0580 0.074 Uiso 1 1 calc R . .
H13C H 0.3934 0.0618 -0.0446 0.074 Uiso 1 1 calc R . .
C14 C 0.4832(9) 0.2162(5) -0.1194(6) 0.058(2) Uani 1 1 d U . .
H14A H 0.5482 0.2380 -0.1213 0.087 Uiso 1 1 calc R . .
H14B H 0.4550 0.2550 -0.0939 0.087 Uiso 1 1 calc R . .
H14C H 0.4425 0.2019 -0.1718 0.087 Uiso 1 1 calc R . .
C15 C 0.5432(7) 0.0884(5) -0.1081(5) 0.0401(17) Uani 1 1 d U . .
H15A H 0.6078 0.1141 -0.1066 0.060 Uiso 1 1 calc R . .
H15B H 0.5077 0.0719 -0.1615 0.060 Uiso 1 1 calc R . .
H15C H 0.5491 0.0428 -0.0780 0.060 Uiso 1 1 calc R . .
C16 C 0.5093(7) 0.1948(5) 0.5328(6) 0.0451(16) Uani 1 1 d U . .
C17 C 0.5503(7) 0.1625(6) 0.6105(6) 0.0470(14) Uani 1 1 d U . .
C18 C 0.6564(7) 0.1549(7) 0.6243(6) 0.060(2) Uani 1 1 d U . .
H18A H 0.6826 0.1431 0.6777 0.090 Uiso 1 1 calc R . .
H18B H 0.6910 0.2038 0.6149 0.090 Uiso 1 1 calc R . .
H18C H 0.6643 0.1127 0.5892 0.090 Uiso 1 1 calc R . .
C19 C 0.5374(9) 0.2179(7) 0.6739(6) 0.065(2) Uani 1 1 d U . .
H19A H 0.4685 0.2217 0.6666 0.097 Uiso 1 1 calc R . .
H19B H 0.5719 0.2695 0.6718 0.097 Uiso 1 1 calc R . .
H19C H 0.5637 0.1984 0.7241 0.097 Uiso 1 1 calc R . .
C20 C 0.4956(8) 0.0837(6) 0.6118(6) 0.062(2) Uani 1 1 d U . .
H20A H 0.4947 0.0510 0.5657 0.093 Uiso 1 1 calc R . .
H20B H 0.4292 0.0894 0.6128 0.093 Uiso 1 1 calc R . .
H20C H 0.5273 0.0594 0.6579 0.093 Uiso 1 1 calc R . .
C21 C 0.8012(7) 0.3142(6) 0.4490(6) 0.0499(18) Uani 1 1 d U . .
C22 C 0.8895(8) 0.3537(7) 0.5098(6) 0.0594(16) Uani 1 1 d U . .
C23 C 0.9658(7) 0.3886(6) 0.4739(6) 0.056(2) Uani 1 1 d U . .
H23A H 0.9845 0.3478 0.4433 0.084 Uiso 1 1 calc R . .
H23B H 1.0224 0.4125 0.5144 0.084 Uiso 1 1 calc R . .
H23C H 0.9402 0.4284 0.4404 0.084 Uiso 1 1 calc R . .
C24 C 0.9316(9) 0.2852(8) 0.5564(7) 0.079(3) Uani 1 1 d U . .
H24A H 0.8850 0.2622 0.5829 0.119 Uiso 1 1 calc R . .
H24B H 0.9924 0.3054 0.5943 0.119 Uiso 1 1 calc R . .
H24C H 0.9435 0.2453 0.5208 0.119 Uiso 1 1 calc R . .
C25 C 0.8637(9) 0.4157(8) 0.5585(7) 0.080(2) Uani 1 1 d U . .
H25A H 0.8399 0.4571 0.5265 0.121 Uiso 1 1 calc R . .
H25B H 0.9210 0.4375 0.5995 0.121 Uiso 1 1 calc R . .
H25C H 0.8131 0.3933 0.5815 0.121 Uiso 1 1 calc R . .
C26 C 0.2831(7) 0.0786(8) 0.1467(5) 0.0349(19) Uani 0.595(6) 1 d PDU A 1
H26A H 0.2386 0.1036 0.1066 0.042 Uiso 0.595(6) 1 calc PRD A 1
H26B H 0.2674 0.0215 0.1353 0.042 Uiso 0.595(6) 1 calc PR A 1
C26' C 0.3255(11) 0.0522(6) 0.1839(9) 0.034(2) Uani 0.405(6) 1 d PDU A 2
H26X H 0.2819 0.0118 0.1464 0.041 Uiso 0.405(6) 1 calc PR A 2
H26Y H 0.3687 0.0260 0.2238 0.041 Uiso 0.405(6) 1 calc PRD A 2
C27 C 0.3827(6) 0.1026(5) 0.1448(5) 0.0350(17) Uani 1 1 d DU . .
H27A H 0.4222 0.0614 0.1647 0.042 Uiso 1 1 calc R A 1
H27B H 0.3841 0.1073 0.0905 0.042 Uiso 1 1 calc R A 1
C28 C 0.3031(6) 0.0633(5) 0.2962(5) 0.064(3) Uani 1 1 d DU A .
H28A H 0.3039 0.0068 0.2860 0.076 Uiso 1 1 calc R . .
H28B H 0.2561 0.0696 0.3267 0.076 Uiso 1 1 calc R . .
C29 C 0.4047(6) 0.1009(5) 0.3437(7) 0.063(3) Uani 1 1 d DU A .
H29A H 0.4187 0.0825 0.3961 0.076 Uiso 1 1 calc R . .
H29B H 0.4542 0.0856 0.3188 0.076 Uiso 1 1 calc RD . .
C30 C 0.1616(6) 0.0977(6) 0.2013(6) 0.058(2) Uani 1 1 d DU A .
H30A H 0.1402 0.1284 0.1566 0.070 Uiso 1 1 calc RD . .
H30B H 0.1458 0.1234 0.2459 0.070 Uiso 1 1 calc R . .
C31 C 0.1049(8) 0.0162(6) 0.1836(6) 0.0612(19) Uani 1 1 d U . .
H31A H 0.1251 -0.0124 0.1429 0.073 Uiso 1 1 calc R . .
H31B H 0.1185 -0.0128 0.2303 0.073 Uiso 1 1 calc R . .
C32 C -0.0022(8) 0.0220(6) 0.1571(7) 0.065(2) Uani 1 1 d U . .
H32A H -0.0150 0.0505 0.1100 0.078 Uiso 1 1 calc R . .
H32B H -0.0211 0.0524 0.1974 0.078 Uiso 1 1 calc R . .
C33 C -0.0652(8) -0.0582(6) 0.1398(7) 0.072(3) Uani 1 1 d U . .
H33A H -0.0467 -0.0887 0.1000 0.108 Uiso 1 1 calc R . .
H33B H -0.1334 -0.0509 0.1216 0.108 Uiso 1 1 calc R . .
H33C H -0.0554 -0.0857 0.1868 0.108 Uiso 1 1 calc R . .
C34 C 0.1870(8) 0.3382(6) 0.3740(5) 0.053(3) Uani 1 1 d DU . .
H34A H 0.1270 0.3022 0.3694 0.063 Uiso 1 1 calc R A 1
H34B H 0.1701 0.3918 0.3769 0.063 Uiso 1 1 calc R A 1
C35 C 0.2154(14) 0.3270(11) 0.3061(7) 0.051(3) Uani 0.595(6) 1 d PDU A 1
H35A H 0.2610 0.3721 0.3006 0.061 Uiso 0.595(6) 1 calc PR A 1
H35B H 0.1584 0.3213 0.2609 0.061 Uiso 0.595(6) 1 calc PR A 1
C35' C 0.187(2) 0.2830(14) 0.3147(11) 0.052(3) Uani 0.405(6) 1 d PDU A 2
H35C H 0.1374 0.2389 0.3157 0.062 Uiso 0.405(6) 1 calc PR A 2
H35D H 0.1635 0.3068 0.2656 0.062 Uiso 0.405(6) 1 calc PR A 2
C36 C 0.3284(6) 0.3973(5) 0.4752(5) 0.0372(17) Uani 1 1 d DU . .
H36A H 0.3209 0.4355 0.4358 0.045 Uiso 1 1 calc R A 1
H36B H 0.3200 0.4222 0.5232 0.045 Uiso 1 1 calc R A 1
C37 C 0.4247(9) 0.3715(8) 0.4894(8) 0.0359(19) Uani 0.595(6) 1 d PDU A 1
H37A H 0.4740 0.4180 0.4985 0.043 Uiso 0.595(6) 1 calc PR A 1
H37B H 0.4367 0.3437 0.5369 0.043 Uiso 0.595(6) 1 calc PR A 1
C37' C 0.4152(13) 0.4071(12) 0.4462(13) 0.036(2) Uani 0.405(6) 1 d PDU A 2
H37C H 0.4701 0.4377 0.4849 0.044 Uiso 0.405(6) 1 calc PR A 2
H37D H 0.4028 0.4338 0.3980 0.044 Uiso 0.405(6) 1 calc PR A 2
C38 C 0.2005(7) 0.3086(6) 0.5054(5) 0.0481(18) Uani 1 1 d U . .
H38A H 0.1479 0.2659 0.4821 0.058 Uiso 1 1 calc R A .
H38B H 0.1701 0.3547 0.5161 0.058 Uiso 1 1 calc R . .
C39 C 0.2583(7) 0.2846(6) 0.5813(5) 0.0527(17) Uani 1 1 d U A .
H39A H 0.3027 0.3303 0.6099 0.063 Uiso 1 1 calc R . .
H39B H 0.2982 0.2447 0.5709 0.063 Uiso 1 1 calc R . .
C40 C 0.1952(8) 0.2522(7) 0.6311(6) 0.0584(18) Uani 1 1 d U . .
H40A H 0.1590 0.2935 0.6445 0.070 Uiso 1 1 calc R A .
H40B H 0.1474 0.2092 0.6008 0.070 Uiso 1 1 calc R . .
C41 C 0.2497(9) 0.2227(7) 0.7034(6) 0.075(3) Uani 1 1 d U A .
H41A H 0.2840 0.1805 0.6908 0.112 Uiso 1 1 calc R . .
H41B H 0.2046 0.2032 0.7327 0.112 Uiso 1 1 calc R . .
H41C H 0.2964 0.2651 0.7344 0.112 Uiso 1 1 calc R . .
C42 C 0.7190(6) 0.0597(5) 0.2356(6) 0.049(2) Uani 1 1 d U A .
H42A H 0.7046 0.0032 0.2401 0.059 Uiso 1 1 calc RD . .
H42B H 0.7678 0.0674 0.2060 0.059 Uiso 1 1 calc R . .
C43 C 0.6264(6) 0.0917(5) 0.1935(7) 0.048(2) Uani 1 1 d U A .
H43A H 0.6040 0.0683 0.1397 0.057 Uiso 1 1 calc R . .
H43B H 0.5747 0.0779 0.2194 0.057 Uiso 1 1 calc R . .
C44 C 0.6887(12) 0.0591(9) 0.3597(9) 0.039(2) Uani 0.595(6) 1 d PU A 1
H44A H 0.6342 0.0258 0.3231 0.047 Uiso 0.70(10) 1 calc PRD B 1
H44B H 0.7245 0.0259 0.3971 0.047 Uiso 0.70(10) 1 calc PR B 1
C44' C 0.7405(18) 0.0907(10) 0.3949(14) 0.039(2) Uani 0.405(6) 1 d PU A 2
H44C H 0.7371 0.0348 0.4043 0.047 Uiso 0.30(10) 1 calc PRD B 2
H44D H 0.7949 0.1196 0.4353 0.047 Uiso 0.30(10) 1 calc PR B 2
C45 C 0.6542(7) 0.1177(5) 0.3985(6) 0.0402(19) Uani 1 1 d U . .
H45A H 0.5973 0.0938 0.4143 0.048 Uiso 1 1 calc R A 1
H45B H 0.7049 0.1376 0.4460 0.048 Uiso 1 1 calc RD A 1
C46 C 0.8634(7) 0.0994(6) 0.3412(6) 0.0519(18) Uani 1 1 d U A .
H46A H 0.8879 0.1281 0.3927 0.062 Uiso 1 1 calc R . .
H46B H 0.8943 0.1278 0.3057 0.062 Uiso 1 1 calc R . .
C47 C 0.8963(7) 0.0193(6) 0.3466(6) 0.0532(17) Uani 1 1 d U . .
H47A H 0.8794 -0.0079 0.2944 0.064 Uiso 1 1 calc R . .
H47B H 0.8617 -0.0116 0.3783 0.064 Uiso 1 1 calc R . .
C48 C 1.0046(8) 0.0243(7) 0.3818(6) 0.0577(18) Uani 1 1 d U . .
H48A H 1.0212 0.0523 0.4335 0.069 Uiso 1 1 calc R . .
H48B H 1.0388 0.0549 0.3496 0.069 Uiso 1 1 calc R . .
C49 C 1.0404(8) -0.0554(7) 0.3890(7) 0.069(2) Uani 1 1 d U . .
H49A H 1.0064 -0.0864 0.4204 0.103 Uiso 1 1 calc R . .
H49B H 1.1100 -0.0484 0.4136 0.103 Uiso 1 1 calc R . .
H49C H 1.0277 -0.0824 0.3377 0.103 Uiso 1 1 calc R . .
C50 C 0.8019(6) 0.3816(5) 0.1065(5) 0.0399(17) Uani 1 1 d U A .
H50A H 0.8254 0.4148 0.0702 0.048 Uiso 1 1 calc R . .
H50B H 0.8239 0.4095 0.1584 0.048 Uiso 1 1 calc R . .
C51 C 0.6944(6) 0.3678(5) 0.0825(5) 0.0403(17) Uani 1 1 d U A .
H51A H 0.6680 0.4160 0.0934 0.048 Uiso 1 1 calc R . .
H51B H 0.6713 0.3528 0.0265 0.048 Uiso 1 1 calc R . .
C52 C 0.9270(6) 0.3063(5) 0.1765(5) 0.0368(16) Uani 1 1 d U A .
H52A H 0.9743 0.3533 0.1802 0.044 Uiso 1 1 calc R . .
H52B H 0.9596 0.2601 0.1707 0.044 Uiso 1 1 calc R . .
C53 C 0.8935(6) 0.3043(5) 0.2492(5) 0.0363(16) Uani 1 1 d U A .
H53A H 0.9466 0.2934 0.2928 0.044 Uiso 1 1 calc R . .
H53B H 0.8743 0.3553 0.2617 0.044 Uiso 1 1 calc R . .
C54 C 0.8803(8) 0.2910(8) 0.0392(6) 0.071(3) Uani 1 1 d U A .
H54A H 0.9130 0.2438 0.0466 0.085 Uiso 1 1 calc R . .
H54B H 0.9294 0.3348 0.0367 0.085 Uiso 1 1 calc R . .
C55 C 0.8043(8) 0.2789(8) -0.0377(6) 0.077(2) Uani 1 1 d DU A .
H55A H 0.7810 0.3291 -0.0518 0.092 Uiso 1 1 calc R . .
H55B H 0.7485 0.2422 -0.0334 0.092 Uiso 1 1 calc R . .
C56 C 0.8469(8) 0.2466(8) -0.1000(6) 0.081(3) Uani 1 1 d DU . .
H56A H 0.9063 0.2809 -0.1009 0.098 Uiso 1 1 calc R A 1
H56B H 0.8646 0.1942 -0.0883 0.098 Uiso 1 1 calc R A 1
C57 C 0.7777(14) 0.2419(16) -0.1741(9) 0.086(3) Uani 0.595(6) 1 d PDU A 1
H57A H 0.8095 0.2310 -0.2146 0.130 Uiso 0.595(6) 1 calc PR A 1
H57B H 0.7514 0.2914 -0.1814 0.130 Uiso 0.595(6) 1 calc PR A 1
H57C H 0.7251 0.1999 -0.1766 0.130 Uiso 0.595(6) 1 calc PR A 1
C57' C 0.798(2) 0.1927(19) -0.1652(14) 0.086(4) Uani 0.405(6) 1 d PDU A 2
H57D H 0.7750 0.1435 -0.1471 0.128 Uiso 0.405(6) 1 calc PR A 2
H57E H 0.8424 0.1832 -0.1964 0.128 Uiso 0.405(6) 1 calc PR A 2
H57F H 0.7425 0.2146 -0.1965 0.128 Uiso 0.405(6) 1 calc PR A 2
C58 C -0.056(2) 0.5752(10) 0.1943(13) 0.133(8) Uani 0.586(16) 1 d PDU C 1
H58A H -0.1271 0.5643 0.1777 0.159 Uiso 0.586(16) 1 calc PR C 1
H58B H -0.0332 0.5682 0.1472 0.159 Uiso 0.586(16) 1 calc PR C 1
C59 C -0.032(2) 0.6642(13) 0.2203(13) 0.133(8) Uani 0.586(16) 1 d PDU C 1
H59A H -0.0763 0.6791 0.2495 0.199 Uiso 0.586(16) 1 calc PR C 1
H59B H -0.0383 0.6940 0.1748 0.199 Uiso 0.586(16) 1 calc PR C 1
H59C H 0.0348 0.6752 0.2529 0.199 Uiso 0.586(16) 1 calc PR C 1
C58' C 0.000(4) 0.5686(17) 0.1897(19) 0.133(8) Uani 0.414(16) 1 d PDU C 2
H58C H 0.0397 0.6158 0.2196 0.160 Uiso 0.414(16) 1 calc PR C 2
H58D H -0.0593 0.5842 0.1558 0.160 Uiso 0.414(16) 1 calc PR C 2
C59' C 0.058(3) 0.528(2) 0.1405(19) 0.134(9) Uani 0.414(16) 1 d PDU C 2
H59D H 0.1275 0.5381 0.1668 0.201 Uiso 0.414(16) 1 calc PR C 2
H59E H 0.0470 0.5492 0.0899 0.201 Uiso 0.414(16) 1 calc PR C 2
H59F H 0.0372 0.4720 0.1339 0.201 Uiso 0.414(16) 1 calc PR C 2
C60 C 0.3843(14) 0.5749(11) 0.3788(12) 0.093(3) Uani 0.595(6) 1 d PDU A 1
H60A H 0.4311 0.6213 0.3789 0.111 Uiso 0.595(6) 1 calc PR A 1
H60B H 0.3704 0.5743 0.4298 0.111 Uiso 0.595(6) 1 calc PR A 1
C60' C 0.211(2) 0.5142(18) 0.2438(18) 0.099(3) Uani 0.405(6) 1 d PDU A 2
H60C H 0.1966 0.5485 0.2011 0.119 Uiso 0.405(6) 1 calc PR A 2
H60D H 0.2562 0.4810 0.2301 0.119 Uiso 0.405(6) 1 calc PR A 2
C61 C 0.2854(10) 0.5746(8) 0.3104(8) 0.100(3) Uani 1 1 d DU . .
H61A H 0.2558 0.6214 0.3180 0.149 Uiso 1 1 calc R A 1
H61B H 0.2402 0.5283 0.3114 0.149 Uiso 1 1 calc R A 1
H61C H 0.3008 0.5740 0.2604 0.149 Uiso 1 1 calc R A 1
O1 O 0.6437(3) 0.3062(3) 0.2852(3) 0.0218(11) Uani 1 1 d . . .
H1A H 0.6762 0.3581 0.2902 0.026 Uiso 1 1 d R . .
O2 O 0.4496(3) 0.3040(3) 0.2672(3) 0.0232(12) Uani 1 1 d . . .
H2A H 0.4449 0.3591 0.2596 0.028 Uiso 1 1 d R . .
O3 O 0.5366(4) 0.4104(3) 0.1679(3) 0.0288(13) Uani 1 1 d . . .
O4 O 0.4415(6) 0.4489(3) 0.2368(5) 0.075(3) Uani 1 1 d . . .
O5 O 0.3726(4) 0.3022(3) 0.0960(3) 0.0358(14) Uani 1 1 d . . .
O6 O 0.2578(4) 0.2601(3) 0.1519(3) 0.0348(14) Uani 1 1 d . . .
O7 O 0.4963(4) 0.2006(3) 0.0502(3) 0.0306(13) Uani 1 1 d . . .
O8 O 0.6346(4) 0.1713(3) 0.0288(3) 0.0350(14) Uani 1 1 d . . .
O9 O 0.5675(4) 0.2217(3) 0.4967(3) 0.0368(14) Uani 1 1 d . . .
O10 O 0.4185(4) 0.1929(4) 0.5114(4) 0.0497(18) Uani 1 1 d . . .
O11 O 0.7192(4) 0.3245(3) 0.4535(3) 0.0335(13) Uani 1 1 d . . .
O12 O 0.8195(4) 0.2717(3) 0.3953(3) 0.0305(13) Uani 1 1 d . . .
O13 O 0.4250(3) 0.1730(3) 0.1874(3) 0.0215(11) Uani 1 1 d . A .
O14 O 0.4079(4) 0.1834(3) 0.3484(3) 0.0328(14) Uani 1 1 d . . .
O15 O 0.2634(4) 0.2539(3) 0.3109(3) 0.0286(13) Uani 1 1 d . . .
O16 O 0.4360(4) 0.3250(3) 0.4319(3) 0.0299(13) Uani 1 1 d . . .
O17 O 0.6460(4) 0.1747(3) 0.1942(3) 0.0250(12) Uani 1 1 d . . .
O18 O 0.6278(4) 0.1811(3) 0.3561(3) 0.0273(12) Uani 1 1 d . A .
O19 O 0.6625(4) 0.3077(3) 0.1237(3) 0.0265(12) Uani 1 1 d . . .
O20 O 0.8138(3) 0.2453(3) 0.2378(3) 0.0248(12) Uani 1 1 d . . .
O21 O 0.7483(6) 0.5122(4) 0.3856(5) 0.077(3) Uani 1 1 d . . .
O22 O 0.7648(5) 0.4439(4) 0.2903(4) 0.0519(18) Uani 1 1 d . . .
O23 O 0.8645(5) 0.5467(4) 0.3366(4) 0.061(2) Uani 1 1 d . . .
O24 O -0.0242(8) 0.5144(8) 0.2399(6) 0.147(6) Uani 1 1 d D . .
H24 H -0.0432 0.5165 0.2802 0.176 Uiso 1 1 d R C .
O25 O 0.4217(11) 0.5029(7) 0.3602(8) 0.078(3) Uani 0.595(6) 1 d PDU A 1
H25 H 0.4146 0.4961 0.3125 0.093 Uiso 0.595(6) 1 d PR A 1
O25' O 0.1211(16) 0.4588(12) 0.2237(14) 0.097(4) Uani 0.405(6) 1 d PDU A 2
H25' H 0.0755 0.4826 0.2291 0.116 Uiso 0.405(6) 1 d PR A 2
O26 O 0.5857(4) 0.4241(3) 0.3927(3) 0.0348(14) Uani 1 1 d . . .
H26C H 0.6423 0.4388 0.3903 0.042 Uiso 1 1 d R A .
H26D H 0.5407 0.4516 0.3859 0.042 Uiso 1 1 d R . .
N1 N 0.2695(5) 0.0993(4) 0.2189(4) 0.051(2) Uani 1 1 d D . .
N2 N 0.2555(5) 0.3275(4) 0.4480(4) 0.0324(16) Uani 1 1 d . A .
N3 N 0.7580(5) 0.1020(4) 0.3150(4) 0.041(2) Uani 1 1 d . . .
N4 N 0.8441(5) 0.3073(4) 0.1079(4) 0.0311(16) Uani 1 1 d . . .
N5 N 0.2291(6) 0.1534(5) 0.4252(6) 0.067(2) Uani 1 1 d U . .
N6 N 0.2283(6) 0.1138(5) 0.4770(7) 0.072(2) Uani 1 1 d U A .
N7 N 0.2238(7) 0.0757(6) 0.5263(7) 0.088(3) Uani 1 1 d U . .
N8 N 0.8104(6) 0.1358(5) 0.1076(5) 0.0596(19) Uani 1 1 d U . .
N9 N 0.7980(7) 0.0943(5) 0.0509(6) 0.0636(18) Uani 1 1 d U A .
N10 N 0.7893(8) 0.0531(6) -0.0023(6) 0.086(3) Uani 1 1 d U . .
N11 N 0.7927(5) 0.5006(4) 0.3372(4) 0.0365(17) 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 O19 2.294(5) . ?
Dy1 O3 2.304(5) . ?
Dy1 O13 2.305(5) . ?
Dy1 O7 2.313(5) . ?
Dy1 O5 2.348(5) . ?
Dy1 O1 2.378(5) . ?
Dy1 O2 2.435(5) . ?
Dy1 O17 2.597(5) . ?
Dy1 Fe1 3.3915(12) . ?
Dy1 Fe4 3.4700(12) . ?
Dy1 Dy2 3.8711(6) . ?
Dy2 O18 2.290(5) . ?
Dy2 O16 2.291(5) . ?
Dy2 O9 2.334(5) . ?
Dy2 O11 2.335(6) . ?
Dy2 O2 2.352(5) . ?
Dy2 O26 2.364(5) . ?
Dy2 O1 2.447(5) . ?
Dy2 O14 2.574(5) . ?
Dy2 Fe3 3.4041(11) . ?
Dy2 Fe2 3.4508(12) . ?
Fe1 O2 1.943(5) . ?
Fe1 O6 1.967(6) . ?
Fe1 O15 1.968(5) . ?
Fe1 O13 1.985(5) . ?
Fe1 O14 2.076(6) . ?
Fe1 N1 2.218(7) . ?
Fe2 O16 1.976(6) . ?
Fe2 N5 1.992(8) . ?
Fe2 O15 2.000(6) . ?
Fe2 O10 2.027(6) . ?
Fe2 O14 2.055(5) . ?
Fe2 N2 2.212(7) . ?
Fe3 O12 1.953(6) . ?
Fe3 O20 1.966(5) . ?
Fe3 O1 1.969(5) . ?
Fe3 O18 1.985(5) . ?
Fe3 O17 2.069(5) . ?
Fe3 N3 2.196(7) . ?
Fe4 O19 1.949(5) . ?
Fe4 N8 1.990(8) . ?
Fe4 O20 2.018(5) . ?
Fe4 O17 2.045(5) . ?
Fe4 O8 2.046(6) . ?
Fe4 N4 2.215(6) . ?
C1 O4 1.233(13) . ?
C1 O3 1.263(12) . ?
C1 C2 1.535(14) . ?
C2 C3 1.486(16) . ?
C2 C5 1.508(16) . ?
C2 C4 1.532(11) . ?
C2 C4' 1.532(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O5 1.230(11) . ?
C6 O6 1.294(12) . ?
C6 C7 1.507(15) . ?
C7 C9 1.473(16) . ?
C7 C10 1.478(13) . ?
C7 C8 1.568(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O7 1.256(10) . ?
C11 O8 1.277(10) . ?
C11 C12 1.519(12) . ?
C12 C15 1.507(12) . ?
C12 C13 1.520(13) . ?
C12 C14 1.520(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O9 1.253(10) . ?
C16 O10 1.265(11) . ?
C16 C17 1.534(13) . ?
C17 C20 1.502(13) . ?
C17 C18 1.511(14) . ?
C17 C19 1.518(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O11 1.239(11) . ?
C21 O12 1.288(11) . ?
C21 C22 1.519(13) . ?
C22 C25 1.497(15) . ?
C22 C23 1.500(15) . ?
C22 C24 1.577(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N1 1.4013(11) . ?
C26 C27 1.462(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26' N1 1.444(9) . ?
C26' C27 1.462(10) . ?
C26' H26X 0.9900 . ?
C26' H26Y 0.9900 . ?
C27 O13 1.397(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N1 1.5397(11) . ?
C28 C29 1.548(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O14 1.425(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N1 1.506(9) . ?
C30 C31 1.526(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.513(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.543(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35' 1.400(13) . ?
C34 C35 1.400(13) . ?
C34 N2 1.478(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O15 1.509(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35' O15 1.28(2) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36 C37 1.473(13) . ?
C36 C37' 1.474(13) . ?
C36 N2 1.483(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O16 1.339(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37' O16 1.51(2) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38 N2 1.484(10) . ?
C38 C39 1.513(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.519(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.487(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N3 1.515(12) . ?
C42 C43 1.536(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O17 1.435(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.415(15) . ?
C44 N3 1.583(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44' C45 1.40(2) . ?
C44' N3 1.54(2) . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45 O18 1.402(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N3 1.480(12) . ?
C46 C47 1.520(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.520(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.530(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N4 1.485(11) . ?
C50 C51 1.489(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O19 1.411(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N4 1.487(10) . ?
C52 C53 1.511(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O20 1.415(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N4 1.490(11) . ?
C54 C55 1.518(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.526(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57' 1.440(16) . ?
C56 C57 1.440(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C58 O24 1.414(12) . ?
C58 C59 1.565(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58' O24 1.413(12) . ?
C58' C59' 1.565(17) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60 O25 1.474(19) . ?
C60 C61 1.629(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60' O25' 1.475(19) . ?
C60' C61 1.629(14) . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O1 H1A 0.9555 . ?
O2 H2A 0.9799 . ?
O21 N11 1.229(9) . ?
O22 N11 1.226(9) . ?
O23 N11 1.238(9) . ?
O24 H24 0.8401 . ?
O25 H25 0.8400 . ?
O25' H25' 0.8400 . ?
O26 H26C 0.8402 . ?
O26 H26D 0.8380 . ?
N5 N6 1.186(11) . ?
N6 N7 1.143(12) . ?
N8 N9 1.184(11) . ?
N9 N10 1.139(11) . ?

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
O19 Dy1 O3 78.55(18) . . ?
O19 Dy1 O13 142.69(17) . . ?
O3 Dy1 O13 138.71(18) . . ?
O19 Dy1 O7 76.16(18) . . ?
O3 Dy1 O7 121.53(19) . . ?
O13 Dy1 O7 79.49(18) . . ?
O19 Dy1 O5 122.8(2) . . ?
O3 Dy1 O5 74.78(19) . . ?
O13 Dy1 O5 77.17(18) . . ?
O7 Dy1 O5 76.5(2) . . ?
O19 Dy1 O1 79.64(17) . . ?
O3 Dy1 O1 82.14(18) . . ?
O13 Dy1 O1 103.36(17) . . ?
O7 Dy1 O1 141.01(18) . . ?
O5 Dy1 O1 142.46(18) . . ?
O19 Dy1 O2 143.68(17) . . ?
O3 Dy1 O2 79.15(17) . . ?
O13 Dy1 O2 65.58(16) . . ?
O7 Dy1 O2 140.16(17) . . ?
O5 Dy1 O2 77.58(19) . . ?
O1 Dy1 O2 69.18(17) . . ?
O19 Dy1 O17 66.80(17) . . ?
O3 Dy1 O17 136.61(17) . . ?
O13 Dy1 O17 80.03(16) . . ?
O7 Dy1 O17 75.43(18) . . ?
O5 Dy1 O17 146.46(17) . . ?
O1 Dy1 O17 67.05(16) . . ?
O2 Dy1 O17 114.42(17) . . ?
O19 Dy1 Fe1 173.25(13) . . ?
O3 Dy1 Fe1 104.83(13) . . ?
O13 Dy1 Fe1 34.56(12) . . ?
O7 Dy1 Fe1 106.33(13) . . ?
O5 Dy1 Fe1 63.91(15) . . ?
O1 Dy1 Fe1 94.92(12) . . ?
O2 Dy1 Fe1 34.24(11) . . ?
O17 Dy1 Fe1 107.47(11) . . ?
O19 Dy1 Fe4 31.99(13) . . ?
O3 Dy1 Fe4 109.51(13) . . ?
O13 Dy1 Fe4 111.57(12) . . ?
O7 Dy1 Fe4 66.57(13) . . ?
O5 Dy1 Fe4 138.90(15) . . ?
O1 Dy1 Fe4 76.69(12) . . ?
O2 Dy1 Fe4 143.34(12) . . ?
O17 Dy1 Fe4 35.88(11) . . ?
Fe1 Dy1 Fe4 142.94(3) . . ?
O19 Dy1 Dy2 116.89(13) . . ?
O3 Dy1 Dy2 90.26(14) . . ?
O13 Dy1 Dy2 73.51(12) . . ?
O7 Dy1 Dy2 148.07(14) . . ?
O5 Dy1 Dy2 112.85(15) . . ?
O1 Dy1 Dy2 37.25(12) . . ?
O2 Dy1 Dy2 35.31(12) . . ?
O17 Dy1 Dy2 83.30(12) . . ?
Fe1 Dy1 Dy2 57.74(2) . . ?
Fe4 Dy1 Dy2 108.04(2) . . ?
O18 Dy2 O16 144.00(18) . . ?
O18 Dy2 O9 79.68(19) . . ?
O16 Dy2 O9 75.59(19) . . ?
O18 Dy2 O11 79.01(19) . . ?
O16 Dy2 O11 120.1(2) . . ?
O9 Dy2 O11 78.3(2) . . ?
O18 Dy2 O2 103.11(18) . . ?
O16 Dy2 O2 81.53(18) . . ?
O9 Dy2 O2 141.47(19) . . ?
O11 Dy2 O2 140.19(18) . . ?
O18 Dy2 O26 140.00(19) . . ?
O16 Dy2 O26 75.8(2) . . ?
O9 Dy2 O26 120.3(2) . . ?
O11 Dy2 O26 72.79(19) . . ?
O2 Dy2 O26 82.38(18) . . ?
O18 Dy2 O1 66.19(17) . . ?
O16 Dy2 O1 144.01(17) . . ?
O9 Dy2 O1 140.23(18) . . ?
O11 Dy2 O1 75.75(18) . . ?
O2 Dy2 O1 69.41(16) . . ?
O26 Dy2 O1 79.60(18) . . ?
O18 Dy2 O14 80.46(17) . . ?
O16 Dy2 O14 68.58(18) . . ?
O9 Dy2 O14 76.2(2) . . ?
O11 Dy2 O14 149.69(18) . . ?
O2 Dy2 O14 66.61(17) . . ?
O26 Dy2 O14 135.23(18) . . ?
O1 Dy2 O14 115.35(17) . . ?
O18 Dy2 Fe3 34.21(13) . . ?
O16 Dy2 Fe3 175.11(14) . . ?
O9 Dy2 Fe3 106.30(14) . . ?
O11 Dy2 Fe3 64.76(14) . . ?
O2 Dy2 Fe3 94.47(12) . . ?
O26 Dy2 Fe3 106.56(14) . . ?
O1 Dy2 Fe3 34.69(11) . . ?
O14 Dy2 Fe3 107.29(12) . . ?
O18 Dy2 Fe2 112.38(13) . . ?
O16 Dy2 Fe2 33.07(14) . . ?
O9 Dy2 Fe2 67.17(14) . . ?
O11 Dy2 Fe2 140.06(14) . . ?
O2 Dy2 Fe2 76.69(12) . . ?
O26 Dy2 Fe2 107.46(15) . . ?
O1 Dy2 Fe2 144.20(12) . . ?
O14 Dy2 Fe2 36.34(12) . . ?
Fe3 Dy2 Fe2 143.23(3) . . ?
O18 Dy2 Dy1 73.91(13) . . ?
O16 Dy2 Dy1 118.28(13) . . ?
O9 Dy2 Dy1 148.85(15) . . ?
O11 Dy2 Dy1 111.79(13) . . ?
O2 Dy2 Dy1 36.76(12) . . ?
O26 Dy2 Dy1 90.75(13) . . ?
O1 Dy2 Dy1 36.05(11) . . ?
O14 Dy2 Dy1 83.27(13) . . ?
Fe3 Dy2 Dy1 57.83(2) . . ?
Fe2 Dy2 Dy1 108.15(3) . . ?
O2 Fe1 O6 100.1(2) . . ?
O2 Fe1 O15 101.9(2) . . ?
O6 Fe1 O15 93.0(2) . . ?
O2 Fe1 O13 81.70(19) . . ?
O6 Fe1 O13 96.3(2) . . ?
O15 Fe1 O13 169.3(2) . . ?
O2 Fe1 O14 84.8(2) . . ?
O6 Fe1 O14 169.0(2) . . ?
O15 Fe1 O14 76.3(2) . . ?
O13 Fe1 O14 94.2(2) . . ?
O2 Fe1 N1 155.9(2) . . ?
O6 Fe1 N1 95.4(3) . . ?
O15 Fe1 N1 95.7(2) . . ?
O13 Fe1 N1 78.2(2) . . ?
O14 Fe1 N1 83.4(2) . . ?
O2 Fe1 Dy1 44.83(14) . . ?
O6 Fe1 Dy1 85.93(17) . . ?
O15 Fe1 Dy1 145.40(15) . . ?
O13 Fe1 Dy1 41.20(13) . . ?
O14 Fe1 Dy1 104.23(15) . . ?
N1 Fe1 Dy1 118.89(17) . . ?
O16 Fe2 N5 167.0(3) . . ?
O16 Fe2 O15 96.0(2) . . ?
N5 Fe2 O15 91.7(3) . . ?
O16 Fe2 O10 88.1(2) . . ?
N5 Fe2 O10 87.0(3) . . ?
O15 Fe2 O10 165.6(3) . . ?
O16 Fe2 O14 86.0(2) . . ?
N5 Fe2 O14 106.0(3) . . ?
O15 Fe2 O14 76.1(2) . . ?
O10 Fe2 O14 90.5(2) . . ?
O16 Fe2 N2 80.1(2) . . ?
N5 Fe2 N2 90.8(3) . . ?
O15 Fe2 N2 81.7(2) . . ?
O10 Fe2 N2 112.6(3) . . ?
O14 Fe2 N2 152.4(2) . . ?
O16 Fe2 Dy2 39.25(15) . . ?
N5 Fe2 Dy2 150.7(2) . . ?
O15 Fe2 Dy2 93.27(15) . . ?
O10 Fe2 Dy2 81.18(17) . . ?
O14 Fe2 Dy2 47.91(15) . . ?
N2 Fe2 Dy2 118.47(19) . . ?
O12 Fe3 O20 92.6(2) . . ?
O12 Fe3 O1 97.0(2) . . ?
O20 Fe3 O1 102.9(2) . . ?
O12 Fe3 O18 95.7(2) . . ?
O20 Fe3 O18 169.9(2) . . ?
O1 Fe3 O18 81.8(2) . . ?
O12 Fe3 O17 169.0(2) . . ?
O20 Fe3 O17 76.4(2) . . ?
O1 Fe3 O17 86.0(2) . . ?
O18 Fe3 O17 95.2(2) . . ?
O12 Fe3 N3 98.4(3) . . ?
O20 Fe3 N3 93.6(2) . . ?
O1 Fe3 N3 156.9(2) . . ?
O18 Fe3 N3 79.6(2) . . ?
O17 Fe3 N3 82.2(3) . . ?
O12 Fe3 Dy2 84.85(16) . . ?
O20 Fe3 Dy2 146.74(15) . . ?
O1 Fe3 Dy2 45.00(14) . . ?
O18 Fe3 Dy2 40.44(14) . . ?
O17 Fe3 Dy2 104.45(14) . . ?
N3 Fe3 Dy2 119.64(18) . . ?
O19 Fe4 N8 165.0(3) . . ?
O19 Fe4 O20 95.5(2) . . ?
N8 Fe4 O20 94.1(3) . . ?
O19 Fe4 O17 85.2(2) . . ?
N8 Fe4 O17 108.4(3) . . ?
O20 Fe4 O17 75.9(2) . . ?
O19 Fe4 O8 88.2(2) . . ?
N8 Fe4 O8 85.0(3) . . ?
O20 Fe4 O8 166.9(2) . . ?
O17 Fe4 O8 92.0(2) . . ?
O19 Fe4 N4 81.0(2) . . ?
N8 Fe4 N4 89.3(3) . . ?
O20 Fe4 N4 80.4(2) . . ?
O17 Fe4 N4 151.2(2) . . ?
O8 Fe4 N4 112.6(2) . . ?
O19 Fe4 Dy1 38.57(15) . . ?
N8 Fe4 Dy1 151.7(3) . . ?
O20 Fe4 Dy1 93.97(15) . . ?
O17 Fe4 Dy1 48.10(14) . . ?
O8 Fe4 Dy1 81.06(16) . . ?
N4 Fe4 Dy1 118.76(18) . . ?
O4 C1 O3 124.5(9) . . ?
O4 C1 C2 118.2(10) . . ?
O3 C1 C2 117.3(11) . . ?
C3 C2 C5 105.5(10) . . ?
C3 C2 C4 97.6(12) . . ?
C5 C2 C4 124.9(12) . . ?
C3 C2 C4' 131.7(14) . . ?
C5 C2 C4' 86.0(11) . . ?
C4 C2 C4' 43.7(12) . . ?
C3 C2 C1 109.5(10) . . ?
C5 C2 C1 112.0(10) . . ?
C4 C2 C1 105.8(11) . . ?
C4' C2 C1 108.9(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4' H4'1 109.5 . . ?
C2 C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C2 C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C6 O6 123.6(9) . . ?
O5 C6 C7 120.0(10) . . ?
O6 C6 C7 116.3(9) . . ?
C9 C7 C10 116.9(11) . . ?
C9 C7 C6 111.3(11) . . ?
C10 C7 C6 110.9(9) . . ?
C9 C7 C8 105.5(10) . . ?
C10 C7 C8 106.6(11) . . ?
C6 C7 C8 104.6(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 O8 124.2(8) . . ?
O7 C11 C12 117.7(8) . . ?
O8 C11 C12 118.0(8) . . ?
C15 C12 C11 111.3(8) . . ?
C15 C12 C13 110.2(7) . . ?
C11 C12 C13 110.0(7) . . ?
C15 C12 C14 109.5(8) . . ?
C11 C12 C14 105.6(7) . . ?
C13 C12 C14 110.0(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 O10 125.6(9) . . ?
O9 C16 C17 118.2(9) . . ?
O10 C16 C17 116.2(8) . . ?
C20 C17 C18 108.9(8) . . ?
C20 C17 C19 109.9(9) . . ?
C18 C17 C19 108.9(9) . . ?
C20 C17 C16 108.9(9) . . ?
C18 C17 C16 111.8(8) . . ?
C19 C17 C16 108.4(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11 C21 O12 125.1(9) . . ?
O11 C21 C22 119.9(9) . . ?
O12 C21 C22 115.0(9) . . ?
C25 C22 C23 109.2(10) . . ?
C25 C22 C21 111.3(10) . . ?
C23 C22 C21 111.3(9) . . ?
C25 C22 C24 113.6(10) . . ?
C23 C22 C24 106.9(9) . . ?
C21 C22 C24 104.4(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 111.0(7) . . ?
N1 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
N1 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N1 C26' C27 108.6(8) . . ?
N1 C26' H26X 110.0 . . ?
C27 C26' H26X 110.0 . . ?
N1 C26' H26Y 110.0 . . ?
C27 C26' H26Y 110.0 . . ?
H26X C26' H26Y 108.3 . . ?
O13 C27 C26 114.2(7) . . ?
O13 C27 C26' 113.4(8) . . ?
C26 C27 C26' 38.2(8) . . ?
O13 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C26' C27 H27A 73.5 . . ?
O13 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C26' C27 H27B 134.9 . . ?
H27A C27 H27B 107.6 . . ?
N1 C28 C29 112.6(7) . . ?
N1 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
N1 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
O14 C29 C28 109.2(7) . . ?
O14 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O14 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N1 C30 C31 114.3(9) . . ?
N1 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
N1 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 109.7(9) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 113.1(10) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
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 . . ?
C35' C34 C35 36.0(13) . . ?
C35' C34 N2 113.3(12) . . ?
C35 C34 N2 118.5(10) . . ?
C35' C34 H34A 76.6 . . ?
C35 C34 H34A 107.7 . . ?
N2 C34 H34A 107.7 . . ?
C35' C34 H34B 135.5 . . ?
C35 C34 H34B 107.7 . . ?
N2 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
C34 C35 O15 107.5(11) . . ?
C34 C35 H35A 110.2 . . ?
O15 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
O15 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O15 C35' C34 121.9(19) . . ?
O15 C35' H35C 106.8 . . ?
C34 C35' H35C 106.8 . . ?
O15 C35' H35D 106.8 . . ?
C34 C35' H35D 106.8 . . ?
H35C C35' H35D 106.7 . . ?
C37 C36 C37' 40.0(10) . . ?
C37 C36 N2 107.6(8) . . ?
C37' C36 N2 119.7(10) . . ?
C37 C36 H36A 110.2 . . ?
C37' C36 H36A 70.3 . . ?
N2 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
C37' C36 H36B 127.2 . . ?
N2 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O16 C37 C36 114.1(10) . . ?
O16 C37 H37A 108.7 . . ?
C36 C37 H37A 108.7 . . ?
O16 C37 H37B 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C36 C37' O16 104.5(12) . . ?
C36 C37' H37C 110.9 . . ?
O16 C37' H37C 110.9 . . ?
C36 C37' H37D 110.9 . . ?
O16 C37' H37D 110.9 . . ?
H37C C37' H37D 108.9 . . ?
N2 C38 C39 115.9(8) . . ?
N2 C38 H38A 108.3 . . ?
C39 C38 H38A 108.3 . . ?
N2 C38 H38B 108.3 . . ?
C39 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C38 C39 C40 112.9(9) . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C39 114.0(9) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C43 109.2(7) . . ?
N3 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
N3 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
O17 C43 C42 109.2(7) . . ?
O17 C43 H43A 109.8 . . ?
C42 C43 H43A 109.8 . . ?
O17 C43 H43B 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C45 C44 N3 106.8(10) . . ?
C45 C44 H44A 110.4 . . ?
N3 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
N3 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C45 C44' N3 110.0(17) . . ?
C45 C44' H44C 109.7 . . ?
N3 C44' H44C 109.7 . . ?
C45 C44' H44D 109.7 . . ?
N3 C44' H44D 109.7 . . ?
H44C C44' H44D 108.2 . . ?
C44' C45 O18 117.2(11) . . ?
C44' C45 C44 39.2(10) . . ?
O18 C45 C44 115.5(9) . . ?
C44' C45 H45A 132.4 . . ?
O18 C45 H45A 108.4 . . ?
C44 C45 H45A 108.4 . . ?
C44' C45 H45B 71.3 . . ?
O18 C45 H45B 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
N3 C46 C47 116.7(9) . . ?
N3 C46 H46A 108.1 . . ?
C47 C46 H46A 108.1 . . ?
N3 C46 H46B 108.1 . . ?
C47 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
C46 C47 C48 111.8(9) . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 113.3(10) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 C51 111.5(7) . . ?
N4 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
N4 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
O19 C51 C50 108.8(7) . . ?
O19 C51 H51A 109.9 . . ?
C50 C51 H51A 109.9 . . ?
O19 C51 H51B 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
N4 C52 C53 110.9(7) . . ?
N4 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
O20 C53 C52 108.8(7) . . ?
O20 C53 H53A 109.9 . . ?
C52 C53 H53A 109.9 . . ?
O20 C53 H53B 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
N4 C54 C55 115.8(8) . . ?
N4 C54 H54A 108.3 . . ?
C55 C54 H54A 108.3 . . ?
N4 C54 H54B 108.3 . . ?
C55 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C54 C55 C56 110.1(9) . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.2 . . ?
C57' C56 C57 38.1(17) . . ?
C57' C56 C55 127.1(16) . . ?
C57 C56 C55 110.1(13) . . ?
C57' C56 H56A 120.1 . . ?
C57 C56 H56A 109.6 . . ?
C55 C56 H56A 109.6 . . ?
C57' C56 H56B 71.7 . . ?
C57 C56 H56B 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57' H57D 109.5 . . ?
C56 C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56 C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
O24 C58 C59 126(2) . . ?
O24 C58 H58A 105.9 . . ?
C59 C58 H58A 105.9 . . ?
O24 C58 H58B 105.9 . . ?
C59 C58 H58B 105.9 . . ?
H58A C58 H58B 106.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O24 C58' C59' 107(2) . . ?
O24 C58' H58C 110.2 . . ?
C59' C58' H58C 110.2 . . ?
O24 C58' H58D 110.2 . . ?
C59' C58' H58D 110.2 . . ?
H58C C58' H58D 108.5 . . ?
C58' C59' H59D 109.5 . . ?
C58' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C58' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
O25 C60 C61 104.1(13) . . ?
O25 C60 H60A 110.9 . . ?
C61 C60 H60A 110.9 . . ?
O25 C60 H60B 110.9 . . ?
C61 C60 H60B 110.9 . . ?
H60A C60 H60B 109.0 . . ?
O25' C60' C61 146(3) . . ?
O25' C60' H60C 100.3 . . ?
C61 C60' H60C 100.3 . . ?
O25' C60' H60D 100.3 . . ?
C61 C60' H60D 100.3 . . ?
H60C C60' H60D 104.3 . . ?
C60 C61 C60' 139.2(18) . . ?
C60 C61 H61A 109.5 . . ?
C60' C61 H61A 110.0 . . ?
C60 C61 H61B 109.5 . . ?
C60' C61 H61B 46.2 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
C60' C61 H61C 66.0 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Fe3 O1 Dy1 108.7(2) . . ?
Fe3 O1 Dy2 100.3(2) . . ?
Dy1 O1 Dy2 106.70(18) . . ?
Fe3 O1 H1A 117.0 . . ?
Dy1 O1 H1A 112.0 . . ?
Dy2 O1 H1A 111.1 . . ?
Fe1 O2 Dy2 110.3(2) . . ?
Fe1 O2 Dy1 100.9(2) . . ?
Dy2 O2 Dy1 107.93(19) . . ?
Fe1 O2 H2A 125.2 . . ?
Dy2 O2 H2A 112.1 . . ?
Dy1 O2 H2A 97.5 . . ?
C1 O3 Dy1 135.2(6) . . ?
C6 O5 Dy1 141.0(7) . . ?
C6 O6 Fe1 125.2(6) . . ?
C11 O7 Dy1 138.3(5) . . ?
C11 O8 Fe4 129.0(5) . . ?
C16 O9 Dy2 136.3(6) . . ?
C16 O10 Fe2 129.6(6) . . ?
C21 O11 Dy2 138.9(6) . . ?
C21 O12 Fe3 126.0(6) . . ?
C27 O13 Fe1 114.7(4) . . ?
C27 O13 Dy1 132.6(5) . . ?
Fe1 O13 Dy1 104.24(19) . . ?
C29 O14 Fe2 118.8(6) . . ?
C29 O14 Fe1 111.1(6) . . ?
Fe2 O14 Fe1 100.3(2) . . ?
C29 O14 Dy2 127.8(5) . . ?
Fe2 O14 Dy2 95.8(2) . . ?
Fe1 O14 Dy2 98.29(19) . . ?
C35' O15 C35 34.9(15) . . ?
C35' O15 Fe1 145.6(11) . . ?
C35 O15 Fe1 125.3(6) . . ?
C35' O15 Fe2 108.3(10) . . ?
C35 O15 Fe2 114.4(6) . . ?
Fe1 O15 Fe2 106.1(2) . . ?
C37 O16 C37' 40.8(9) . . ?
C37 O16 Fe2 106.0(7) . . ?
C37' O16 Fe2 121.7(7) . . ?
C37 O16 Dy2 139.0(7) . . ?
C37' O16 Dy2 127.7(6) . . ?
Fe2 O16 Dy2 107.7(2) . . ?
C43 O17 Fe4 117.5(5) . . ?
C43 O17 Fe3 110.3(5) . . ?
Fe4 O17 Fe3 100.7(2) . . ?
C43 O17 Dy1 129.4(4) . . ?
Fe4 O17 Dy1 96.02(19) . . ?
Fe3 O17 Dy1 98.10(18) . . ?
C45 O18 Fe3 113.1(5) . . ?
C45 O18 Dy2 130.8(5) . . ?
Fe3 O18 Dy2 105.4(2) . . ?
C51 O19 Fe4 114.4(5) . . ?
C51 O19 Dy1 134.6(5) . . ?
Fe4 O19 Dy1 109.4(2) . . ?
C53 O20 Fe3 129.6(5) . . ?
C53 O20 Fe4 116.9(5) . . ?
Fe3 O20 Fe4 105.4(2) . . ?
C58' O24 C58 35.0(19) . . ?
C58' O24 H24 135.9 . . ?
C58 O24 H24 110.1 . . ?
C60 O25 H25 110.3 . . ?
C60' O25' H25' 108.5 . . ?
Dy2 O26 H26C 109.8 . . ?
Dy2 O26 H26D 122.6 . . ?
H26C O26 H26D 125.4 . . ?
C26 N1 C26' 39.3(8) . . ?
C26 N1 C30 102.5(7) . . ?
C26' N1 C30 129.4(9) . . ?
C26 N1 C28 129.8(9) . . ?
C26' N1 C28 91.3(8) . . ?
C30 N1 C28 107.6(7) . . ?
C26 N1 Fe1 102.3(6) . . ?
C26' N1 Fe1 110.2(6) . . ?
C30 N1 Fe1 109.9(5) . . ?
C28 N1 Fe1 103.9(5) . . ?
C34 N2 C36 111.4(7) . . ?
C34 N2 C38 109.0(7) . . ?
C36 N2 C38 111.5(7) . . ?
C34 N2 Fe2 103.4(5) . . ?
C36 N2 Fe2 106.1(5) . . ?
C38 N2 Fe2 115.2(6) . . ?
C46 N3 C42 109.2(7) . . ?
C46 N3 C44' 94.7(11) . . ?
C42 N3 C44' 135.2(11) . . ?
C46 N3 C44 119.7(9) . . ?
C42 N3 C44 100.8(8) . . ?
C44' N3 C44 35.1(9) . . ?
C46 N3 Fe3 111.4(6) . . ?
C42 N3 Fe3 106.0(5) . . ?
C44' N3 Fe3 99.2(7) . . ?
C44 N3 Fe3 108.5(6) . . ?
C50 N4 C52 112.3(7) . . ?
C50 N4 C54 112.9(8) . . ?
C52 N4 C54 106.5(7) . . ?
C50 N4 Fe4 105.5(5) . . ?
C52 N4 Fe4 103.0(5) . . ?
C54 N4 Fe4 116.3(6) . . ?
N6 N5 Fe2 127.1(9) . . ?
N7 N6 N5 177.3(11) . . ?
N9 N8 Fe4 128.5(8) . . ?
N10 N9 N8 177.2(12) . . ?
O22 N11 O21 119.4(7) . . ?
O22 N11 O23 121.3(7) . . ?
O21 N11 O23 119.4(7) . . ?

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
O1 H1A O22 0.96 1.85 2.777(8) 163.5 .
O2 H2A O4 0.98 1.63 2.608(8) 172.6 .
O2 H2A O3 0.98 2.50 3.021(7) 112.7 .
O24 H24 O23 0.84 1.97 2.736(13) 150.7 1_455
O25 H25 O4 0.84 1.71 2.468(16) 149.2 .
O25' H25' O24 0.84 1.65 2.49(3) 170.2 .
O26 H26C O21 0.84 1.90 2.686(9) 155.8 .
O26 H26D O25 0.84 1.99 2.816(15) 171.3 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.145
####################################################################### 
# 
# 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_sb559a
_database_code_depnum_ccdc_archive 'CCDC 959015'
_audit_update_record             
;
2013-11-17 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H129 Fe4 N11 O26 Y2'
_chemical_formula_weight         1833.97

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.423(4)
_cell_length_b                   17.383(5)
_cell_length_c                   18.109(5)
_cell_angle_alpha                92.839(7)
_cell_angle_beta                 104.682(7)
_cell_angle_gamma                96.704(7)
_cell_volume                     4347(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2072
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      19.69

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1924
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4600
_exptl_absorpt_correction_T_max  0.8065
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30990
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.1286
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         23.58
_reflns_number_total             12821
_reflns_number_gt                7936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 organic ligands in this structure have the distorted geometry and
 unreasonably high temperature factors therefore the rigid-body constrains
 and restrsains were applied to light atoms together to keep the similar
 and reasonable geometry of all similar groups. 

 The positions of metal atoms were found by the direct methods. The remaining atoms
 were located in an alternating series of least-squares cycles and difference Fourier
 maps. All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
 H-atoms of OH groups and water molecule have been located from Fourier difference maps
 and fixed to its position. The remaining H-atoms were placed in the structure factor 
 calculation at idealized positions and were allowed to ride on the neighboring atoms 
 with relative isotropic displacement coefficients.
;

# SQUEEZE RESULTS
_platon_squeeze_details          
;
 The highly disordered solvent molecules were not defined and were removed by the SQUEEZE 
 routine. Refinement after the SQUEEZE routine gave significantly improved R values.
;

_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)+(0.0871P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12821
_refine_ls_number_parameters     924
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1896
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.97219(5) 0.22329(4) 0.83474(4) 0.0236(2) Uani 1 1 d . A .
Y2 Y 0.94086(6) 0.21418(4) 0.61563(5) 0.0257(2) Uani 1 1 d . A .
Fe1 Fe 1.15716(8) 0.27948(6) 0.75710(7) 0.0290(3) Uani 1 1 d . A .
Fe2 Fe 1.16423(9) 0.26621(7) 0.58295(8) 0.0375(4) Uani 1 1 d . A .
Fe3 Fe 0.77395(8) 0.27935(6) 0.69786(7) 0.0258(3) Uani 1 1 d . A .
Fe4 Fe 0.76505(8) 0.28185(7) 0.87169(7) 0.0299(3) Uani 1 1 d . A .
C1 C 1.0042(8) 0.0391(5) 0.8064(6) 0.0548(19) Uani 1 1 d U A .
C2 C 0.9874(6) -0.0432(5) 0.8278(6) 0.0600(18) Uani 1 1 d DU . .
C3 C 0.8788(9) -0.0671(13) 0.8151(16) 0.063(3) Uani 0.461(13) 1 d PDU A 1
H3A H 0.8498 -0.0860 0.7614 0.095 Uiso 0.461(13) 1 calc PR A 1
H3B H 0.8490 -0.0221 0.8278 0.095 Uiso 0.461(13) 1 calc PR A 1
H3C H 0.8680 -0.1085 0.8481 0.095 Uiso 0.461(13) 1 calc PR A 1
C3' C 0.9052(13) -0.0564(11) 0.8668(13) 0.063(2) Uani 0.539(13) 1 d PDU A 2
H3D H 0.8444 -0.0474 0.8313 0.095 Uiso 0.539(13) 1 calc PR A 2
H3E H 0.9191 -0.0203 0.9127 0.095 Uiso 0.539(13) 1 calc PR A 2
H3F H 0.8992 -0.1100 0.8813 0.095 Uiso 0.539(13) 1 calc PR A 2
C4 C 1.0220(19) -0.0412(13) 0.9150(6) 0.065(3) Uani 0.461(13) 1 d PDU A 1
H4A H 1.0067 -0.0930 0.9314 0.098 Uiso 0.461(13) 1 calc PR A 1
H4B H 0.9895 -0.0039 0.9382 0.098 Uiso 0.461(13) 1 calc PR A 1
H4C H 1.0921 -0.0254 0.9314 0.098 Uiso 0.461(13) 1 calc PR A 1
C4' C 1.0826(11) -0.0550(11) 0.8839(11) 0.066(3) Uani 0.539(13) 1 d PDU A 2
H4D H 1.0690 -0.0865 0.9242 0.099 Uiso 0.539(13) 1 calc PR A 2
H4E H 1.1181 -0.0043 0.9068 0.099 Uiso 0.539(13) 1 calc PR A 2
H4F H 1.1218 -0.0817 0.8565 0.099 Uiso 0.539(13) 1 calc PRD A 2
C5 C 0.9922(9) -0.1021(6) 0.7664(7) 0.079(3) Uani 1 1 d U A .
H5A H 0.9296 -0.1116 0.7280 0.119 Uiso 1 1 calc R . .
H5B H 1.0074 -0.1507 0.7890 0.119 Uiso 1 1 calc R . .
H5C H 1.0426 -0.0826 0.7420 0.119 Uiso 1 1 calc RD . .
C6 C 0.9537(7) 0.3237(5) 0.9917(5) 0.0363(16) Uani 1 1 d U A .
C7 C 1.0091(6) 0.3541(5) 1.0741(5) 0.0391(14) Uani 1 1 d U . .
C8 C 1.1106(6) 0.3907(6) 1.0775(5) 0.050(2) Uani 1 1 d U . .
H8A H 1.1078 0.4382 1.0506 0.075 Uiso 1 1 calc R . .
H8B H 1.1428 0.3541 1.0532 0.075 Uiso 1 1 calc R . .
H8C H 1.1470 0.4035 1.1312 0.075 Uiso 1 1 calc R . .
C9 C 0.9568(6) 0.4103(5) 1.1084(5) 0.0405(19) Uani 1 1 d U . .
H9A H 0.9467 0.4539 1.0763 0.061 Uiso 1 1 calc R . .
H9B H 0.9956 0.4298 1.1600 0.061 Uiso 1 1 calc R . .
H9C H 0.8941 0.3838 1.1112 0.061 Uiso 1 1 calc R . .
C10 C 1.0125(8) 0.2817(5) 1.1186(5) 0.057(2) Uani 1 1 d U . .
H10A H 1.0558 0.2947 1.1701 0.085 Uiso 1 1 calc R . .
H10B H 1.0366 0.2413 1.0917 0.085 Uiso 1 1 calc R . .
H10C H 0.9474 0.2627 1.1225 0.085 Uiso 1 1 calc R . .
C11 C 1.2098(8) 0.2089(7) 0.9031(6) 0.057(2) Uani 1 1 d U A .
C12 C 1.2871(7) 0.1889(7) 0.9702(6) 0.0647(18) Uani 1 1 d U . .
C13 C 1.3657(8) 0.2574(7) 0.9962(7) 0.085(3) Uani 1 1 d U . .
H13A H 1.3888 0.2742 0.9524 0.127 Uiso 1 1 calc R . .
H13B H 1.4195 0.2422 1.0353 0.127 Uiso 1 1 calc R . .
H13C H 1.3397 0.3003 1.0179 0.127 Uiso 1 1 calc R . .
C14 C 1.3327(7) 0.1211(7) 0.9375(6) 0.072(2) Uani 1 1 d U . .
H14A H 1.2853 0.0740 0.9251 0.109 Uiso 1 1 calc R . .
H14B H 1.3903 0.1109 0.9760 0.109 Uiso 1 1 calc R . .
H14C H 1.3508 0.1361 0.8911 0.109 Uiso 1 1 calc R . .
C15 C 1.2443(8) 0.1605(8) 1.0319(6) 0.081(3) Uani 1 1 d U . .
H15A H 1.2067 0.1991 1.0468 0.121 Uiso 1 1 calc R . .
H15B H 1.2962 0.1520 1.0764 0.121 Uiso 1 1 calc R . .
H15C H 1.2019 0.1114 1.0133 0.121 Uiso 1 1 calc R . .
C16 C 0.9880(7) 0.3056(5) 0.4697(6) 0.0463(18) Uani 1 1 d U . .
C17 C 0.9469(7) 0.3367(6) 0.3911(6) 0.0483(16) Uani 1 1 d U . .
C18 C 0.8410(7) 0.3445(6) 0.3789(6) 0.062(2) Uani 1 1 d U . .
H18A H 0.8343 0.3904 0.4098 0.093 Uiso 1 1 calc R . .
H18B H 0.8078 0.2981 0.3944 0.093 Uiso 1 1 calc R . .
H18C H 0.8122 0.3502 0.3247 0.093 Uiso 1 1 calc R . .
C19 C 1.0022(7) 0.4136(6) 0.3873(6) 0.065(2) Uani 1 1 d U . .
H19A H 1.0026 0.4484 0.4316 0.098 Uiso 1 1 calc R . .
H19B H 0.9717 0.4361 0.3401 0.098 Uiso 1 1 calc R . .
H19C H 1.0689 0.4069 0.3876 0.098 Uiso 1 1 calc R . .
C20 C 0.9592(8) 0.2796(6) 0.3267(6) 0.066(2) Uani 1 1 d U . .
H20A H 0.9291 0.2970 0.2767 0.098 Uiso 1 1 calc R . .
H20B H 0.9281 0.2274 0.3312 0.098 Uiso 1 1 calc R . .
H20C H 1.0282 0.2781 0.3316 0.098 Uiso 1 1 calc R . .
C21 C 0.6967(7) 0.1866(6) 0.5523(6) 0.0529(19) Uani 1 1 d U . .
C22 C 0.6122(7) 0.1489(7) 0.4906(6) 0.0605(17) Uani 1 1 d U . .
C23 C 0.5352(7) 0.1112(6) 0.5261(6) 0.057(2) Uani 1 1 d U . .
H23A H 0.5617 0.0715 0.5588 0.086 Uiso 1 1 calc R . .
H23B H 0.4793 0.0869 0.4854 0.086 Uiso 1 1 calc R . .
H23C H 0.5151 0.1508 0.5568 0.086 Uiso 1 1 calc R . .
C24 C 0.5708(8) 0.2166(7) 0.4438(6) 0.079(3) Uani 1 1 d U . .
H24A H 0.5416 0.2489 0.4753 0.118 Uiso 1 1 calc R . .
H24B H 0.5215 0.1947 0.3973 0.118 Uiso 1 1 calc R . .
H24C H 0.6233 0.2485 0.4297 0.118 Uiso 1 1 calc R . .
C25 C 0.6387(8) 0.0893(7) 0.4406(6) 0.082(3) Uani 1 1 d U . .
H25A H 0.6938 0.1117 0.4228 0.123 Uiso 1 1 calc R . .
H25B H 0.5835 0.0721 0.3965 0.123 Uiso 1 1 calc R . .
H25C H 0.6561 0.0447 0.4698 0.123 Uiso 1 1 calc R . .
C26 C 1.1958(8) 0.4376(6) 0.8382(7) 0.096(3) Uani 1 1 d DU A .
H26A H 1.1782 0.4890 0.8231 0.115 Uiso 1 1 calc RD . .
H26B H 1.2509 0.4468 0.8845 0.115 Uiso 1 1 calc R . .
C27 C 1.1139(8) 0.3946(6) 0.8585(7) 0.090(3) Uani 1 1 d DU A .
H27A H 1.1355 0.3815 0.9122 0.107 Uiso 1 1 calc R . .
H27B H 1.0634 0.4290 0.8560 0.107 Uiso 1 1 calc R . .
C28 C 1.1969(7) 0.4363(5) 0.7040(6) 0.061(2) Uani 1 1 d U A .
H28A H 1.2431 0.4295 0.6728 0.073 Uiso 1 1 calc R . .
H28B H 1.1969 0.4927 0.7146 0.073 Uiso 1 1 calc RD . .
C29 C 1.0946(6) 0.3989(5) 0.6588(7) 0.059(2) Uani 1 1 d U A .
H29A H 1.0466 0.4132 0.6858 0.070 Uiso 1 1 calc R . .
H29B H 1.0784 0.4185 0.6073 0.070 Uiso 1 1 calc R . .
C30 C 1.3350(7) 0.4047(6) 0.7997(6) 0.058(2) Uani 1 1 d U A .
H30A H 1.3548 0.3758 0.7590 0.070 Uiso 1 1 calc R . .
H30B H 1.3534 0.3774 0.8469 0.070 Uiso 1 1 calc R . .
C31 C 1.3921(7) 0.4855(6) 0.8143(6) 0.0618(19) Uani 1 1 d U . .
H31A H 1.3706 0.5167 0.8525 0.074 Uiso 1 1 calc R . .
H31B H 1.3804 0.5119 0.7662 0.074 Uiso 1 1 calc R . .
C32 C 1.5006(7) 0.4795(6) 0.8439(7) 0.068(2) Uani 1 1 d U . .
H32A H 1.5112 0.4512 0.8908 0.081 Uiso 1 1 calc R . .
H32B H 1.5216 0.4491 0.8049 0.081 Uiso 1 1 calc R . .
C33 C 1.5625(7) 0.5593(6) 0.8621(7) 0.076(3) Uani 1 1 d U . .
H33A H 1.5473 0.5897 0.8175 0.114 Uiso 1 1 calc R . .
H33B H 1.6311 0.5525 0.8745 0.114 Uiso 1 1 calc R . .
H33C H 1.5487 0.5866 0.9059 0.114 Uiso 1 1 calc R . .
C34 C 1.3155(8) 0.1630(7) 0.6232(5) 0.075(3) Uani 1 1 d DU A .
H34A H 1.3777 0.1936 0.6229 0.090 Uiso 1 1 calc R . .
H34B H 1.3254 0.1076 0.6236 0.090 Uiso 1 1 calc R . .
C35 C 1.2906(8) 0.1862(7) 0.6942(5) 0.077(3) Uani 1 1 d DU A .
H35A H 1.2547 0.1406 0.7100 0.093 Uiso 1 1 calc R . .
H35B H 1.3513 0.2014 0.7350 0.093 Uiso 1 1 calc R . .
C36 C 1.1741(6) 0.1031(6) 0.5256(7) 0.073(3) Uani 1 1 d DU A .
H36A H 1.1910 0.0617 0.5602 0.088 Uiso 1 1 calc R . .
H36B H 1.1769 0.0844 0.4738 0.088 Uiso 1 1 calc R . .
C37 C 1.0736(6) 0.1192(7) 0.5229(7) 0.080(3) Uani 1 1 d DU A .
H37A H 1.0425 0.1302 0.4699 0.096 Uiso 1 1 calc R . .
H37B H 1.0372 0.0710 0.5335 0.096 Uiso 1 1 calc R . .
C38 C 1.2993(7) 0.1920(6) 0.4941(5) 0.054(2) Uani 1 1 d U A .
H38A H 1.3516 0.2352 0.5167 0.065 Uiso 1 1 calc R . .
H38B H 1.3305 0.1463 0.4838 0.065 Uiso 1 1 calc R . .
C39 C 1.2419(7) 0.2143(6) 0.4196(5) 0.0584(18) Uani 1 1 d U . .
H39A H 1.2013 0.2537 0.4295 0.070 Uiso 1 1 calc R . .
H39B H 1.1983 0.1681 0.3914 0.070 Uiso 1 1 calc R . .
C40 C 1.3061(7) 0.2471(6) 0.3697(6) 0.0630(19) Uani 1 1 d U . .
H40A H 1.3547 0.2895 0.4001 0.076 Uiso 1 1 calc R . .
H40B H 1.3413 0.2057 0.3551 0.076 Uiso 1 1 calc R . .
C41 C 1.2487(8) 0.2786(7) 0.2971(6) 0.078(3) Uani 1 1 d U . .
H41A H 1.2009 0.2368 0.2665 0.117 Uiso 1 1 calc R . .
H41B H 1.2929 0.2982 0.2671 0.117 Uiso 1 1 calc R . .
H41C H 1.2155 0.3209 0.3112 0.117 Uiso 1 1 calc R . .
C42 C 0.7975(9) 0.4379(6) 0.6380(7) 0.074(3) Uani 1 1 d DU A .
H42A H 0.8468 0.4798 0.6682 0.089 Uiso 1 1 calc R . .
H42B H 0.7525 0.4617 0.5976 0.089 Uiso 1 1 calc R . .
C43 C 0.8459(8) 0.3815(5) 0.6015(6) 0.069(3) Uani 1 1 d DU A .
H43A H 0.8019 0.3604 0.5515 0.083 Uiso 1 1 calc R . .
H43B H 0.9047 0.4096 0.5915 0.083 Uiso 1 1 calc R . .
C44 C 0.7787(6) 0.4412(5) 0.7668(6) 0.046(2) Uani 1 1 d U A .
C45 C 0.8712(6) 0.4088(5) 0.8080(6) 0.044(2) Uani 1 1 d U A .
H45A H 0.9230 0.4234 0.7825 0.053 Uiso 1 1 calc R . .
H45B H 0.8933 0.4316 0.8618 0.053 Uiso 1 1 calc R . .
C46 C 0.6372(6) 0.4025(6) 0.6587(6) 0.0506(19) Uani 1 1 d U A .
H46A H 0.6033 0.3723 0.6912 0.061 Uiso 1 1 calc R . .
H46B H 0.6162 0.3757 0.6065 0.061 Uiso 1 1 calc R . .
C47 C 0.6044(6) 0.4834(6) 0.6548(6) 0.0519(17) Uani 1 1 d U . .
H47A H 0.6200 0.5095 0.7072 0.062 Uiso 1 1 calc R . .
H47B H 0.6397 0.5153 0.6243 0.062 Uiso 1 1 calc R . .
C48 C 0.4957(7) 0.4775(6) 0.6186(6) 0.0558(18) Uani 1 1 d U . .
H48A H 0.4606 0.4467 0.6500 0.067 Uiso 1 1 calc R . .
H48B H 0.4801 0.4499 0.5669 0.067 Uiso 1 1 calc R . .
C49 C 0.4614(7) 0.5575(6) 0.6120(6) 0.065(2) Uani 1 1 d U . .
H49A H 0.4801 0.5862 0.6626 0.097 Uiso 1 1 calc R . .
H49B H 0.3908 0.5511 0.5922 0.097 Uiso 1 1 calc R . .
H49C H 0.4912 0.5863 0.5769 0.097 Uiso 1 1 calc R . .
C50 C 0.6946(6) 0.1180(5) 0.8922(5) 0.0413(19) Uani 1 1 d U A .
H50A H 0.6722 0.0898 0.8407 0.050 Uiso 1 1 calc R . .
H50B H 0.6714 0.0851 0.9287 0.050 Uiso 1 1 calc R . .
C51 C 0.8043(6) 0.1327(5) 0.9158(5) 0.0409(19) Uani 1 1 d U A .
H51A H 0.8276 0.1481 0.9714 0.049 Uiso 1 1 calc R . .
H51B H 0.8310 0.0847 0.9050 0.049 Uiso 1 1 calc R . .
C52 C 0.5704(6) 0.1933(5) 0.8225(4) 0.0338(17) Uani 1 1 d U A .
H52A H 0.5375 0.2392 0.8284 0.041 Uiso 1 1 calc R . .
H52B H 0.5233 0.1461 0.8185 0.041 Uiso 1 1 calc R . .
C53 C 0.6043(6) 0.1960(5) 0.7511(5) 0.0329(17) Uani 1 1 d U A .
H53A H 0.6238 0.1453 0.7384 0.039 Uiso 1 1 calc R . .
H53B H 0.5513 0.2069 0.7078 0.039 Uiso 1 1 calc R . .
C54 C 0.6182(7) 0.2094(8) 0.9604(5) 0.071(2) Uani 1 1 d U A .
H54A H 0.5693 0.1656 0.9636 0.086 Uiso 1 1 calc R . .
H54B H 0.5851 0.2563 0.9529 0.086 Uiso 1 1 calc R . .
C55 C 0.6943(7) 0.2223(8) 1.0362(5) 0.079(2) Uani 1 1 d U . .
H55A H 0.7494 0.2601 1.0321 0.095 Uiso 1 1 calc R . .
H55B H 0.7187 0.1728 1.0506 0.095 Uiso 1 1 calc R . .
C56 C 0.6475(7) 0.2540(8) 1.0978(5) 0.085(2) Uani 1 1 d DU . .
H56A H 0.6153 0.2991 1.0788 0.102 Uiso 1 1 calc R . .
H56B H 0.5969 0.2133 1.1045 0.102 Uiso 1 1 calc R . .
C57 C 0.7163(8) 0.2784(9) 1.1738(5) 0.109(3) Uani 1 1 d DU . .
H57A H 0.7369 0.2323 1.1988 0.163 Uiso 1 1 calc R . .
H57B H 0.6844 0.3075 1.2057 0.163 Uiso 1 1 calc R . .
H57C H 0.7728 0.3115 1.1670 0.163 Uiso 1 1 calc R . .
O1 O 0.8557(3) 0.1953(3) 0.7157(3) 0.0215(12) Uani 1 1 d . . .
H1 H 0.8267 0.1461 0.7123 0.026 Uiso 1 1 d R . .
O2 O 1.0485(3) 0.1967(3) 0.7325(3) 0.0252(13) Uani 1 1 d . . .
H2 H 1.0554 0.1460 0.7341 0.030 Uiso 1 1 d R . .
O3 O 0.9609(4) 0.0905(3) 0.8304(3) 0.0323(14) Uani 1 1 d . . .
O4 O 1.0589(5) 0.0528(4) 0.7628(5) 0.075(3) Uani 1 1 d . . .
O5 O 1.0018(4) 0.2975(3) 0.9493(3) 0.0336(14) Uani 1 1 d . . .
O6 O 0.8631(4) 0.3279(3) 0.9709(3) 0.0378(15) Uani 1 1 d . . .
O7 O 1.1242(4) 0.1979(3) 0.9028(3) 0.0364(15) Uani 1 1 d . . .
O8 O 1.2405(4) 0.2399(3) 0.8477(3) 0.0378(15) Uani 1 1 d . . .
O9 O 0.9304(4) 0.2776(3) 0.5051(3) 0.0369(15) Uani 1 1 d . . .
O10 O 1.0807(4) 0.3081(4) 0.4894(4) 0.0456(17) Uani 1 1 d . . .
O11 O 0.7808(4) 0.1770(3) 0.5483(3) 0.0346(14) Uani 1 1 d . . .
O12 O 0.6792(4) 0.2305(3) 0.6049(3) 0.0334(14) Uani 1 1 d . . .
O13 O 1.0732(3) 0.3272(3) 0.8131(3) 0.0244(13) Uani 1 1 d . . .
O14 O 1.0905(4) 0.3177(3) 0.6516(3) 0.0342(14) Uani 1 1 d . . .
O15 O 1.2359(3) 0.2467(3) 0.6888(3) 0.0302(14) Uani 1 1 d . . .
O16 O 1.0634(4) 0.1762(3) 0.5695(3) 0.0329(14) Uani 1 1 d . . .
O17 O 0.8719(3) 0.3204(3) 0.6444(3) 0.0247(13) Uani 1 1 d . . .
O18 O 0.8526(3) 0.3256(3) 0.8065(3) 0.0246(13) Uani 1 1 d . . .
O19 O 0.8349(4) 0.1916(3) 0.8748(3) 0.0255(13) Uani 1 1 d . . .
O20 O 0.6849(4) 0.2559(3) 0.7631(3) 0.0259(13) Uani 1 1 d . . .
O21 O 0.7330(5) 1.0562(3) 0.7086(4) 0.0512(18) Uani 1 1 d . . .
O22 O 0.6334(5) 0.9520(4) 0.6628(4) 0.058(2) Uani 1 1 d . . .
O23 O 0.7514(5) 0.9869(4) 0.6134(5) 0.079(3) Uani 1 1 d . . .
O26 O 0.9140(4) 0.0787(3) 0.6085(3) 0.0347(14) Uani 1 1 d . . .
H26C H 0.9489 0.0412 0.5996 0.042 Uiso 1 1 d R A .
H26D H 0.8617 0.0477 0.6135 0.042 Uiso 1 1 d R . .
N1 N 1.2280(6) 0.4007(4) 0.7768(5) 0.053(2) Uani 1 1 d . . .
N2 N 1.2445(5) 0.1729(4) 0.5527(4) 0.0388(19) Uani 1 1 d . . .
N3 N 0.7430(5) 0.4005(4) 0.6887(4) 0.043(2) Uani 1 1 d . . .
N4 N 0.6533(4) 0.1924(4) 0.8910(4) 0.0331(18) Uani 1 1 d . . .
N5 N 1.2706(6) 0.3471(5) 0.5747(5) 0.059(3) Uani 1 1 d . . .
N6 N 1.2708(6) 0.3876(6) 0.5230(7) 0.072(3) Uani 1 1 d . A .
N7 N 1.2771(8) 0.4266(7) 0.4737(7) 0.106(4) Uani 1 1 d . . .
N8 N 0.6872(5) 0.3632(5) 0.8932(5) 0.054(2) Uani 1 1 d . . .
N9 N 0.7008(6) 0.4045(5) 0.9509(6) 0.066(3) Uani 1 1 d . A .
N10 N 0.7080(9) 0.4453(7) 1.0046(6) 0.117(5) Uani 1 1 d . . .
N11 N 0.7065(5) 0.9991(4) 0.6616(4) 0.0375(19) 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
Y1 O3 2.291(5) . ?
Y1 O19 2.294(5) . ?
Y1 O13 2.298(5) . ?
Y1 O5 2.304(5) . ?
Y1 O7 2.331(5) . ?
Y1 O1 2.361(5) . ?
Y1 O2 2.433(5) . ?
Y1 O18 2.600(5) . ?
Y1 Fe1 3.3878(15) . ?
Y1 Fe4 3.4734(15) . ?
Y1 Y2 3.8712(16) . ?
Y2 O16 2.285(5) . ?
Y2 O17 2.294(5) . ?
Y2 O9 2.313(5) . ?
Y2 O11 2.320(6) . ?
Y2 O26 2.334(5) . ?
Y2 O2 2.343(5) . ?
Y2 O1 2.447(5) . ?
Y2 O14 2.566(5) . ?
Y2 Fe3 3.4033(15) . ?
Y2 Fe2 3.4477(16) . ?
Fe1 O2 1.944(5) . ?
Fe1 O8 1.979(6) . ?
Fe1 O15 1.984(5) . ?
Fe1 O13 1.989(5) . ?
Fe1 O14 2.089(6) . ?
Fe1 N1 2.202(7) . ?
Fe2 O16 1.968(6) . ?
Fe2 N5 1.997(8) . ?
Fe2 O15 2.000(6) . ?
Fe2 O10 2.036(6) . ?
Fe2 O14 2.063(5) . ?
Fe2 N2 2.223(7) . ?
Fe3 O12 1.961(5) . ?
Fe3 O1 1.971(5) . ?
Fe3 O20 1.976(5) . ?
Fe3 O17 1.993(5) . ?
Fe3 O18 2.075(5) . ?
Fe3 N3 2.209(7) . ?
Fe4 O19 1.957(5) . ?
Fe4 N8 1.988(7) . ?
Fe4 O20 2.011(5) . ?
Fe4 O6 2.043(6) . ?
Fe4 O18 2.046(5) . ?
Fe4 N4 2.212(7) . ?
C1 O4 1.263(11) . ?
C1 O3 1.267(10) . ?
C1 C2 1.510(13) . ?
C2 C5 1.493(14) . ?
C2 C4' 1.528(10) . ?
C2 C3' 1.528(10) . ?
C2 C4 1.528(10) . ?
C2 C3 1.529(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3' H3D 0.9800 . ?
C3' H3E 0.9800 . ?
C3' H3F 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4' H4D 0.9800 . ?
C4' H4E 0.9800 . ?
C4' H4F 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O5 1.260(9) . ?
C6 O6 1.277(10) . ?
C6 C7 1.537(12) . ?
C7 C9 1.502(11) . ?
C7 C8 1.511(12) . ?
C7 C10 1.526(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O7 1.225(11) . ?
C11 O8 1.310(12) . ?
C11 C12 1.511(14) . ?
C12 C15 1.486(14) . ?
C12 C13 1.511(15) . ?
C12 C14 1.575(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O9 1.242(10) . ?
C16 O10 1.288(10) . ?
C16 C17 1.546(13) . ?
C17 C19 1.490(13) . ?
C17 C18 1.511(12) . ?
C17 C20 1.552(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O11 1.263(10) . ?
C21 O12 1.283(11) . ?
C21 C22 1.488(13) . ?
C22 C25 1.488(13) . ?
C22 C23 1.519(14) . ?
C22 C24 1.571(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N1 1.458(11) . ?
C26 C27 1.459(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O13 1.376(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N1 1.473(12) . ?
C28 C29 1.543(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O14 1.403(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N1 1.484(12) . ?
C30 C31 1.518(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.538(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.531(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N2 1.451(11) . ?
C34 C35 1.470(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O15 1.380(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N2 1.464(12) . ?
C36 C37 1.497(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O16 1.316(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.488(13) . ?
C38 N2 1.505(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.534(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.529(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N3 1.480(11) . ?
C42 C43 1.488(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O17 1.378(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N3 1.487(12) . ?
C44 C45 1.538(11) . ?
C45 O18 1.437(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N3 1.490(11) . ?
C46 C47 1.534(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.527(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.529(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N4 1.484(10) . ?
C50 C51 1.518(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O19 1.389(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N4 1.490(10) . ?
C52 C53 1.495(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O20 1.432(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N4 1.498(10) . ?
C54 C55 1.512(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.554(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.486(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 H1 0.9000 . ?
O2 H2 0.9000 . ?
O21 N11 1.233(8) . ?
O22 N11 1.261(9) . ?
O23 N11 1.236(9) . ?
O26 H26C 0.9001 . ?
O26 H26D 0.9000 . ?
N5 N6 1.199(11) . ?
N6 N7 1.163(12) . ?
N8 N9 1.198(11) . ?
N9 N10 1.149(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 O19 78.30(18) . . ?
O3 Y1 O13 138.98(18) . . ?
O19 Y1 O13 142.70(17) . . ?
O3 Y1 O5 121.2(2) . . ?
O19 Y1 O5 76.35(18) . . ?
O13 Y1 O5 79.73(18) . . ?
O3 Y1 O7 75.03(19) . . ?
O19 Y1 O7 122.87(19) . . ?
O13 Y1 O7 77.35(19) . . ?
O5 Y1 O7 76.06(19) . . ?
O3 Y1 O1 82.22(18) . . ?
O19 Y1 O1 79.43(17) . . ?
O13 Y1 O1 103.08(17) . . ?
O5 Y1 O1 141.11(18) . . ?
O7 Y1 O1 142.77(18) . . ?
O3 Y1 O2 79.12(18) . . ?
O19 Y1 O2 143.19(17) . . ?
O13 Y1 O2 65.80(16) . . ?
O5 Y1 O2 140.45(18) . . ?
O7 Y1 O2 77.93(19) . . ?
O1 Y1 O2 69.00(16) . . ?
O3 Y1 O18 136.53(17) . . ?
O19 Y1 O18 66.85(17) . . ?
O13 Y1 O18 79.79(16) . . ?
O5 Y1 O18 75.66(18) . . ?
O7 Y1 O18 146.24(17) . . ?
O1 Y1 O18 66.96(16) . . ?
O2 Y1 O18 114.38(17) . . ?
O3 Y1 Fe1 104.95(13) . . ?
O19 Y1 Fe1 172.91(13) . . ?
O13 Y1 Fe1 34.69(12) . . ?
O5 Y1 Fe1 106.60(14) . . ?
O7 Y1 Fe1 64.22(15) . . ?
O1 Y1 Fe1 94.67(12) . . ?
O2 Y1 Fe1 34.31(11) . . ?
O18 Y1 Fe1 107.32(12) . . ?
O3 Y1 Fe4 109.47(13) . . ?
O19 Y1 Fe4 32.13(12) . . ?
O13 Y1 Fe4 111.33(12) . . ?
O5 Y1 Fe4 66.60(13) . . ?
O7 Y1 Fe4 138.66(15) . . ?
O1 Y1 Fe4 76.70(12) . . ?
O2 Y1 Fe4 143.23(12) . . ?
O18 Y1 Fe4 35.86(12) . . ?
Fe1 Y1 Fe4 142.79(4) . . ?
O3 Y1 Y2 90.00(14) . . ?
O19 Y1 Y2 116.58(13) . . ?
O13 Y1 Y2 73.63(13) . . ?
O5 Y1 Y2 148.63(14) . . ?
O7 Y1 Y2 112.98(15) . . ?
O1 Y1 Y2 37.15(12) . . ?
O2 Y1 Y2 35.08(12) . . ?
O18 Y1 Y2 83.50(12) . . ?
Fe1 Y1 Y2 57.62(3) . . ?
Fe4 Y1 Y2 108.16(3) . . ?
O16 Y2 O17 143.54(19) . . ?
O16 Y2 O9 75.89(19) . . ?
O17 Y2 O9 79.45(18) . . ?
O16 Y2 O11 120.46(19) . . ?
O17 Y2 O11 78.99(18) . . ?
O9 Y2 O11 77.6(2) . . ?
O16 Y2 O26 75.82(19) . . ?
O17 Y2 O26 140.46(19) . . ?
O9 Y2 O26 120.0(2) . . ?
O11 Y2 O26 73.16(19) . . ?
O16 Y2 O2 81.48(18) . . ?
O17 Y2 O2 103.22(17) . . ?
O9 Y2 O2 142.29(19) . . ?
O11 Y2 O2 140.06(18) . . ?
O26 Y2 O2 82.06(18) . . ?
O16 Y2 O1 143.94(18) . . ?
O17 Y2 O1 66.41(17) . . ?
O9 Y2 O1 140.02(17) . . ?
O11 Y2 O1 76.00(17) . . ?
O26 Y2 O1 79.84(17) . . ?
O2 Y2 O1 69.04(16) . . ?
O16 Y2 O14 68.60(18) . . ?
O17 Y2 O14 79.90(17) . . ?
O9 Y2 O14 76.6(2) . . ?
O11 Y2 O14 149.20(18) . . ?
O26 Y2 O14 135.38(17) . . ?
O2 Y2 O14 67.10(17) . . ?
O1 Y2 O14 115.05(17) . . ?
O16 Y2 Fe3 174.86(14) . . ?
O17 Y2 Fe3 34.47(13) . . ?
O9 Y2 Fe3 106.05(13) . . ?
O11 Y2 Fe3 64.68(13) . . ?
O26 Y2 Fe3 106.75(14) . . ?
O2 Y2 Fe3 94.39(12) . . ?
O1 Y2 Fe3 34.74(11) . . ?
O14 Y2 Fe3 107.01(12) . . ?
O16 Y2 Fe2 32.86(14) . . ?
O17 Y2 Fe2 112.08(13) . . ?
O9 Y2 Fe2 67.64(14) . . ?
O11 Y2 Fe2 140.01(14) . . ?
O26 Y2 Fe2 107.30(14) . . ?
O2 Y2 Fe2 76.94(12) . . ?
O1 Y2 Fe2 143.98(12) . . ?
O14 Y2 Fe2 36.55(12) . . ?
Fe3 Y2 Fe2 143.19(4) . . ?
O16 Y2 Y1 118.10(14) . . ?
O17 Y2 Y1 74.30(13) . . ?
O9 Y2 Y1 149.49(15) . . ?
O11 Y2 Y1 111.64(13) . . ?
O26 Y2 Y1 90.40(13) . . ?
O2 Y2 Y1 36.64(11) . . ?
O1 Y2 Y1 35.63(11) . . ?
O14 Y2 Y1 83.62(13) . . ?
Fe3 Y2 Y1 57.90(3) . . ?
Fe2 Y2 Y1 108.35(3) . . ?
O2 Fe1 O8 99.9(2) . . ?
O2 Fe1 O15 101.8(2) . . ?
O8 Fe1 O15 92.8(2) . . ?
O2 Fe1 O13 81.7(2) . . ?
O8 Fe1 O13 96.1(2) . . ?
O15 Fe1 O13 169.8(2) . . ?
O2 Fe1 O14 84.7(2) . . ?
O8 Fe1 O14 168.9(2) . . ?
O15 Fe1 O14 76.4(2) . . ?
O13 Fe1 O14 94.6(2) . . ?
O2 Fe1 N1 155.8(3) . . ?
O8 Fe1 N1 97.1(3) . . ?
O15 Fe1 N1 94.4(2) . . ?
O13 Fe1 N1 79.5(2) . . ?
O14 Fe1 N1 81.7(3) . . ?
O2 Fe1 Y1 44.86(14) . . ?
O8 Fe1 Y1 85.71(17) . . ?
O15 Fe1 Y1 145.21(16) . . ?
O13 Fe1 Y1 41.13(14) . . ?
O14 Fe1 Y1 104.43(15) . . ?
N1 Fe1 Y1 120.29(18) . . ?
O16 Fe2 N5 167.1(3) . . ?
O16 Fe2 O15 95.8(2) . . ?
N5 Fe2 O15 91.9(3) . . ?
O16 Fe2 O10 88.4(2) . . ?
N5 Fe2 O10 86.7(3) . . ?
O15 Fe2 O10 165.6(2) . . ?
O16 Fe2 O14 85.8(2) . . ?
N5 Fe2 O14 106.2(3) . . ?
O15 Fe2 O14 76.6(2) . . ?
O10 Fe2 O14 90.1(2) . . ?
O16 Fe2 N2 80.4(2) . . ?
N5 Fe2 N2 90.5(3) . . ?
O15 Fe2 N2 81.4(2) . . ?
O10 Fe2 N2 112.9(2) . . ?
O14 Fe2 N2 152.6(2) . . ?
O16 Fe2 Y2 39.06(15) . . ?
N5 Fe2 Y2 150.9(2) . . ?
O15 Fe2 Y2 93.33(15) . . ?
O10 Fe2 Y2 81.27(16) . . ?
O14 Fe2 Y2 47.80(15) . . ?
N2 Fe2 Y2 118.6(2) . . ?
O12 Fe3 O1 97.8(2) . . ?
O12 Fe3 O20 93.0(2) . . ?
O1 Fe3 O20 102.7(2) . . ?
O12 Fe3 O17 95.4(2) . . ?
O1 Fe3 O17 82.0(2) . . ?
O20 Fe3 O17 169.7(2) . . ?
O12 Fe3 O18 168.8(2) . . ?
O1 Fe3 O18 85.39(19) . . ?
O20 Fe3 O18 75.8(2) . . ?
O17 Fe3 O18 95.7(2) . . ?
O12 Fe3 N3 99.1(3) . . ?
O1 Fe3 N3 156.1(2) . . ?
O20 Fe3 N3 93.0(2) . . ?
O17 Fe3 N3 79.8(2) . . ?
O18 Fe3 N3 81.2(3) . . ?
O12 Fe3 Y2 84.91(16) . . ?
O1 Fe3 Y2 45.05(14) . . ?
O20 Fe3 Y2 146.59(15) . . ?
O17 Fe3 Y2 40.66(14) . . ?
O18 Fe3 Y2 104.69(13) . . ?
N3 Fe3 Y2 120.24(17) . . ?
O19 Fe4 N8 165.0(3) . . ?
O19 Fe4 O20 95.2(2) . . ?
N8 Fe4 O20 93.9(3) . . ?
O19 Fe4 O6 88.7(2) . . ?
N8 Fe4 O6 85.1(3) . . ?
O20 Fe4 O6 166.6(2) . . ?
O19 Fe4 O18 85.1(2) . . ?
N8 Fe4 O18 108.7(3) . . ?
O20 Fe4 O18 75.6(2) . . ?
O6 Fe4 O18 91.9(2) . . ?
O19 Fe4 N4 80.8(2) . . ?
N8 Fe4 N4 89.1(3) . . ?
O20 Fe4 N4 80.5(2) . . ?
O6 Fe4 N4 112.9(2) . . ?
O18 Fe4 N4 151.0(2) . . ?
O19 Fe4 Y1 38.55(15) . . ?
N8 Fe4 Y1 152.1(2) . . ?
O20 Fe4 Y1 93.92(14) . . ?
O6 Fe4 Y1 81.15(15) . . ?
O18 Fe4 Y1 48.11(13) . . ?
N4 Fe4 Y1 118.68(18) . . ?
O4 C1 O3 123.0(9) . . ?
O4 C1 C2 117.7(9) . . ?
O3 C1 C2 119.3(9) . . ?
C5 C2 C1 112.6(9) . . ?
C5 C2 C4' 96.3(11) . . ?
C1 C2 C4' 104.6(10) . . ?
C5 C2 C3' 118.7(11) . . ?
C1 C2 C3' 112.9(10) . . ?
C4' C2 C3' 109.5(13) . . ?
C5 C2 C4 131.2(12) . . ?
C1 C2 C4 107.2(11) . . ?
C4' C2 C4 46.0(11) . . ?
C3' C2 C4 66.4(12) . . ?
C5 C2 C3 92.1(12) . . ?
C1 C2 C3 108.8(11) . . ?
C4' C2 C3 139.2(14) . . ?
C3' C2 C3 34.9(11) . . ?
C4 C2 C3 100.8(14) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3' H3D 109.5 . . ?
C2 C3' H3E 109.5 . . ?
H3D C3' H3E 109.5 . . ?
C2 C3' H3F 109.5 . . ?
H3D C3' H3F 109.5 . . ?
H3E C3' H3F 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C2 C4' H4D 109.5 . . ?
C2 C4' H4E 109.5 . . ?
H4D C4' H4E 109.5 . . ?
C2 C4' H4F 109.5 . . ?
H4D C4' H4F 109.5 . . ?
H4E C4' H4F 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C6 O6 124.8(8) . . ?
O5 C6 C7 117.2(8) . . ?
O6 C6 C7 117.9(8) . . ?
C9 C7 C8 110.5(7) . . ?
C9 C7 C10 108.8(8) . . ?
C8 C7 C10 110.0(8) . . ?
C9 C7 C6 112.0(7) . . ?
C8 C7 C6 111.1(7) . . ?
C10 C7 C6 104.3(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 O8 123.1(9) . . ?
O7 C11 C12 120.9(10) . . ?
O8 C11 C12 116.0(9) . . ?
C15 C12 C11 111.0(9) . . ?
C15 C12 C13 113.9(10) . . ?
C11 C12 C13 109.7(10) . . ?
C15 C12 C14 108.9(10) . . ?
C11 C12 C14 105.3(9) . . ?
C13 C12 C14 107.6(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 O10 126.7(8) . . ?
O9 C16 C17 118.6(8) . . ?
O10 C16 C17 114.6(8) . . ?
C19 C17 C18 109.8(8) . . ?
C19 C17 C16 109.3(8) . . ?
C18 C17 C16 110.8(8) . . ?
C19 C17 C20 108.4(9) . . ?
C18 C17 C20 109.3(9) . . ?
C16 C17 C20 109.2(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11 C21 O12 123.8(9) . . ?
O11 C21 C22 119.0(9) . . ?
O12 C21 C22 117.1(9) . . ?
C25 C22 C21 112.5(9) . . ?
C25 C22 C23 109.2(10) . . ?
C21 C22 C23 109.5(9) . . ?
C25 C22 C24 111.4(10) . . ?
C21 C22 C24 105.7(9) . . ?
C23 C22 C24 108.4(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 115.9(8) . . ?
N1 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
N1 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
O13 C27 C26 115.2(8) . . ?
O13 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
O13 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
N1 C28 C29 110.8(8) . . ?
N1 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
O14 C29 C28 110.0(7) . . ?
O14 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
O14 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N1 C30 C31 116.3(9) . . ?
N1 C30 H30A 108.2 . . ?
C31 C30 H30A 108.2 . . ?
N1 C30 H30B 108.2 . . ?
C31 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 109.6(9) . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 112.5(9) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
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 . . ?
N2 C34 C35 115.5(7) . . ?
N2 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
N2 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
O15 C35 C34 114.6(8) . . ?
O15 C35 H35A 108.6 . . ?
C34 C35 H35A 108.6 . . ?
O15 C35 H35B 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
N2 C36 C37 111.3(8) . . ?
N2 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
N2 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
O16 C37 C36 117.9(8) . . ?
O16 C37 H37A 107.8 . . ?
C36 C37 H37A 107.8 . . ?
O16 C37 H37B 107.8 . . ?
C36 C37 H37B 107.8 . . ?
H37A C37 H37B 107.2 . . ?
C39 C38 N2 116.3(8) . . ?
C39 C38 H38A 108.2 . . ?
N2 C38 H38A 108.2 . . ?
C39 C38 H38B 108.2 . . ?
N2 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C38 C39 C40 112.4(8) . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 112.8(9) . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C43 112.1(8) . . ?
N3 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
N3 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O17 C43 C42 114.4(8) . . ?
O17 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
O17 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
N3 C44 C45 107.9(7) . . ?
O18 C45 C44 110.0(7) . . ?
O18 C45 H45A 109.7 . . ?
C44 C45 H45A 109.7 . . ?
O18 C45 H45B 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
N3 C46 C47 116.2(8) . . ?
N3 C46 H46A 108.2 . . ?
C47 C46 H46A 108.2 . . ?
N3 C46 H46B 108.2 . . ?
C47 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
C48 C47 C46 110.9(9) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C49 112.1(9) . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 C51 110.7(7) . . ?
N4 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
O19 C51 C50 108.8(7) . . ?
O19 C51 H51A 109.9 . . ?
C50 C51 H51A 109.9 . . ?
O19 C51 H51B 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
N4 C52 C53 110.8(6) . . ?
N4 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
O20 C53 C52 108.9(6) . . ?
O20 C53 H53A 109.9 . . ?
C52 C53 H53A 109.9 . . ?
O20 C53 H53B 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
N4 C54 C55 116.3(7) . . ?
N4 C54 H54A 108.2 . . ?
C55 C54 H54A 108.2 . . ?
N4 C54 H54B 108.2 . . ?
C55 C54 H54B 108.2 . . ?
H54A C54 H54B 107.4 . . ?
C54 C55 C56 108.3(8) . . ?
C54 C55 H55A 110.0 . . ?
C56 C55 H55A 110.0 . . ?
C54 C55 H55B 110.0 . . ?
C56 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
C57 C56 C55 114.6(9) . . ?
C57 C56 H56A 108.6 . . ?
C55 C56 H56A 108.6 . . ?
C57 C56 H56B 108.6 . . ?
C55 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Fe3 O1 Y1 109.5(2) . . ?
Fe3 O1 Y2 100.2(2) . . ?
Y1 O1 Y2 107.22(18) . . ?
Fe3 O1 H1 118.4 . . ?
Y1 O1 H1 109.6 . . ?
Y2 O1 H1 111.1 . . ?
Fe1 O2 Y2 110.2(2) . . ?
Fe1 O2 Y1 100.8(2) . . ?
Y2 O2 Y1 108.28(18) . . ?
Fe1 O2 H2 123.3 . . ?
Y2 O2 H2 108.6 . . ?
Y1 O2 H2 104.3 . . ?
C1 O3 Y1 135.9(6) . . ?
C6 O5 Y1 137.9(5) . . ?
C6 O6 Fe4 128.3(5) . . ?
C11 O7 Y1 141.9(7) . . ?
C11 O8 Fe1 124.9(6) . . ?
C16 O9 Y2 136.3(6) . . ?
C16 O10 Fe2 128.1(6) . . ?
C21 O11 Y2 139.8(6) . . ?
C21 O12 Fe3 126.1(6) . . ?
C27 O13 Fe1 116.3(5) . . ?
C27 O13 Y1 129.9(5) . . ?
Fe1 O13 Y1 104.2(2) . . ?
C29 O14 Fe2 120.2(6) . . ?
C29 O14 Fe1 109.4(6) . . ?
Fe2 O14 Fe1 99.9(2) . . ?
C29 O14 Y2 128.6(5) . . ?
Fe2 O14 Y2 95.7(2) . . ?
Fe1 O14 Y2 97.9(2) . . ?
C35 O15 Fe1 129.0(6) . . ?
C35 O15 Fe2 116.0(5) . . ?
Fe1 O15 Fe2 105.9(2) . . ?
C37 O16 Fe2 113.2(6) . . ?
C37 O16 Y2 136.4(5) . . ?
Fe2 O16 Y2 108.1(2) . . ?
C43 O17 Fe3 113.6(5) . . ?
C43 O17 Y2 130.0(5) . . ?
Fe3 O17 Y2 104.9(2) . . ?
C45 O18 Fe4 116.8(5) . . ?
C45 O18 Fe3 110.0(5) . . ?
Fe4 O18 Fe3 101.1(2) . . ?
C45 O18 Y1 130.2(4) . . ?
Fe4 O18 Y1 96.02(19) . . ?
Fe3 O18 Y1 97.99(17) . . ?
C51 O19 Fe4 114.3(5) . . ?
C51 O19 Y1 134.2(5) . . ?
Fe4 O19 Y1 109.3(2) . . ?
C53 O20 Fe3 129.1(5) . . ?
C53 O20 Fe4 116.6(4) . . ?
Fe3 O20 Fe4 105.9(2) . . ?
Y2 O26 H26C 133.5 . . ?
Y2 O26 H26D 128.5 . . ?
H26C O26 H26D 98.1 . . ?
C26 N1 C28 112.2(9) . . ?
C26 N1 C30 109.6(8) . . ?
C28 N1 C30 110.0(7) . . ?
C26 N1 Fe1 107.0(6) . . ?
C28 N1 Fe1 106.5(6) . . ?
C30 N1 Fe1 111.4(6) . . ?
C34 N2 C36 112.2(9) . . ?
C34 N2 C38 107.0(7) . . ?
C36 N2 C38 110.3(7) . . ?
C34 N2 Fe2 105.3(5) . . ?
C36 N2 Fe2 107.2(5) . . ?
C38 N2 Fe2 114.9(6) . . ?
C42 N3 C44 108.9(8) . . ?
C42 N3 C46 111.0(8) . . ?
C44 N3 C46 110.4(7) . . ?
C42 N3 Fe3 108.6(5) . . ?
C44 N3 Fe3 107.3(5) . . ?
C46 N3 Fe3 110.5(6) . . ?
C50 N4 C52 111.9(6) . . ?
C50 N4 C54 112.7(8) . . ?
C52 N4 C54 107.4(6) . . ?
C50 N4 Fe4 106.0(5) . . ?
C52 N4 Fe4 103.3(5) . . ?
C54 N4 Fe4 115.2(6) . . ?
N6 N5 Fe2 127.0(8) . . ?
N7 N6 N5 175.7(11) . . ?
N9 N8 Fe4 127.7(7) . . ?
N10 N9 N8 175.7(11) . . ?
O21 N11 O23 120.6(8) . . ?
O21 N11 O22 120.1(7) . . ?
O23 N11 O22 119.3(7) . . ?

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
O1 H1 O21 0.90 1.93 2.803(8) 163.0 1_545
O2 H2 O4 0.90 1.73 2.601(8) 162.6 .
O26 H26D O23 0.90 1.80 2.701(9) 174.0 1_545

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        23.58
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_twin5
_database_code_depnum_ccdc_archive 'CCDC 959016'
_audit_update_record             
;
2013-11-17 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H124 Fe4 Gd2 N12 O27'
_chemical_formula_weight         1959.59

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.278(2)
_cell_length_b                   16.228(3)
_cell_length_c                   16.672(3)
_cell_angle_alpha                88.375(2)
_cell_angle_beta                 89.375(2)
_cell_angle_gamma                82.960(2)
_cell_volume                     4100.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4772
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4920
_exptl_absorpt_correction_T_max  0.5788
_exptl_absorpt_process_details   twinabs

_exptl_special_details           
; 
 This compound forms non-merohedrally twinned crystal, and its data sets were 
 treated with the programs CELL_NOW and TWINABS. Both components of the twin were
 indexed with the program CELL_NOW. Using all reflection data, integrated intensities 
 for the reflections from two components were written into HKLF 5 reflection files. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31637
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         25.26
_reflns_number_total             16127
_reflns_number_gt                14116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 organic ligands in this structure have the distorted geometry and
 unreasonably high temperature factors therefore the rigid-body constrains
 and restrsains were applied to light atoms together to keep the similar
 and reasonable geometry of all similar groups. 

 The positions of metal atoms were found by the direct methods. The remaining atoms
 were located in an alternating series of least-squares cycles and difference Fourier
 maps. All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
 H-atoms of OH groups have been located from Fourier difference maps  and fixed to its position.
 The remaining H-atoms were placed in the structure factor calculation at idealized positions 
 and were allowed to ride on the neighboring atoms  with relative isotropic displacement coefficients.
;

_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)+(0.0990P)²+25.7436P] 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         16127
_refine_ls_number_parameters     944
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.77362(3) 0.62102(3) 0.28685(3) 0.00956(13) Uani 1 1 d . . .
Gd2 Gd 0.69103(3) 0.86779(3) 0.29460(3) 0.00927(13) Uani 1 1 d . . .
Fe4 Fe 0.89155(9) 0.78637(9) 0.21230(9) 0.0095(3) Uani 1 1 d . . .
Fe3 Fe 0.99436(9) 0.60364(9) 0.22166(9) 0.0108(3) Uani 1 1 d . . .
Fe1 Fe 0.57222(9) 0.71156(9) 0.21235(9) 0.0097(3) Uani 1 1 d . . .
Fe2 Fe 0.47181(10) 0.89400(9) 0.22945(8) 0.0104(3) Uani 1 1 d . . .
C1 C 0.5679(8) 0.5508(7) 0.2931(8) 0.0249(9) Uani 1 1 d U . .
C2 C 0.5182(8) 0.4803(8) 0.3225(8) 0.0269(10) Uani 1 1 d U . .
C3 C 0.4240(8) 0.5121(8) 0.3421(8) 0.0292(12) Uani 1 1 d U . .
H3A H 0.3938 0.5342 0.2931 0.044 Uiso 1 1 calc R . .
H3B H 0.4227 0.5564 0.3811 0.044 Uiso 1 1 calc R . .
H3C H 0.3942 0.4667 0.3649 0.044 Uiso 1 1 calc R . .
C4 C 0.5663(8) 0.4345(8) 0.3938(8) 0.0312(13) Uani 1 1 d U . .
H4A H 0.5250 0.4048 0.4252 0.047 Uiso 1 1 calc R . .
H4B H 0.5902 0.4746 0.4276 0.047 Uiso 1 1 calc R . .
H4C H 0.6147 0.3947 0.3740 0.047 Uiso 1 1 calc R . .
C5 C 0.5185(8) 0.4201(8) 0.2530(8) 0.0304(12) Uani 1 1 d U . .
H5A H 0.5762 0.3865 0.2498 0.046 Uiso 1 1 calc R . .
H5B H 0.5069 0.4518 0.2025 0.046 Uiso 1 1 calc R . .
H5C H 0.4727 0.3836 0.2624 0.046 Uiso 1 1 calc R . .
C6 C 0.8891(7) 0.4612(7) 0.1993(8) 0.0232(9) Uani 1 1 d U . .
C7 C 0.8868(8) 0.3677(7) 0.1818(7) 0.0241(10) Uani 1 1 d U . .
C8 C 0.8402(8) 0.3624(8) 0.1040(8) 0.0275(12) Uani 1 1 d U . .
H8A H 0.8389 0.3040 0.0914 0.041 Uiso 1 1 calc R . .
H8B H 0.8715 0.3896 0.0612 0.041 Uiso 1 1 calc R . .
H8C H 0.7797 0.3902 0.1085 0.041 Uiso 1 1 calc R . .
C9 C 0.8321(8) 0.3292(8) 0.2503(8) 0.0266(12) Uani 1 1 d U . .
H9A H 0.7691 0.3415 0.2388 0.040 Uiso 1 1 calc R . .
H9B H 0.8447 0.3532 0.3017 0.040 Uiso 1 1 calc R . .
H9C H 0.8485 0.2689 0.2534 0.040 Uiso 1 1 calc R . .
C10 C 0.9791(8) 0.3203(7) 0.1807(8) 0.0242(12) Uani 1 1 d U . .
H10A H 0.9756 0.2623 0.1677 0.036 Uiso 1 1 calc R . .
H10B H 1.0060 0.3225 0.2336 0.036 Uiso 1 1 calc R . .
H10C H 1.0152 0.3455 0.1402 0.036 Uiso 1 1 calc R . .
C13 C 0.5791(7) 1.0381(7) 0.2090(7) 0.0177(9) Uani 1 1 d U . .
C14 C 0.5822(7) 1.1311(7) 0.1945(7) 0.0185(9) Uani 1 1 d U . .
C15 C 0.6378(7) 1.1403(7) 0.1183(7) 0.0203(11) Uani 1 1 d U . .
H15A H 0.6082 1.1195 0.0725 0.030 Uiso 1 1 calc R . .
H15B H 0.6960 1.1082 0.1252 0.030 Uiso 1 1 calc R . .
H15C H 0.6446 1.1990 0.1085 0.030 Uiso 1 1 calc R . .
C16 C 0.6275(8) 1.1655(7) 0.2653(7) 0.0212(11) Uani 1 1 d U . .
H16A H 0.6387 1.2226 0.2524 0.032 Uiso 1 1 calc R . .
H16B H 0.6836 1.1309 0.2761 0.032 Uiso 1 1 calc R . .
H16C H 0.5893 1.1650 0.3129 0.032 Uiso 1 1 calc R . .
C17 C 0.4894(7) 1.1772(7) 0.1846(7) 0.0188(12) Uani 1 1 d U . .
H17A H 0.4590 1.1521 0.1418 0.028 Uiso 1 1 calc R . .
H17B H 0.4932 1.2357 0.1706 0.028 Uiso 1 1 calc R . .
H17C H 0.4564 1.1733 0.2351 0.028 Uiso 1 1 calc R . .
C18 C 0.8959(7) 0.9379(7) 0.2999(7) 0.0177(8) Uani 1 1 d U . .
C19 C 0.9441(8) 1.0087(7) 0.3299(7) 0.0193(9) Uani 1 1 d U . .
C20 C 1.0416(7) 0.9790(7) 0.3430(7) 0.0212(11) Uani 1 1 d U . .
H20A H 1.0715 1.0254 0.3606 0.032 Uiso 1 1 calc R . .
H20B H 1.0683 0.9582 0.2926 0.032 Uiso 1 1 calc R . .
H20C H 1.0478 0.9344 0.3841 0.032 Uiso 1 1 calc R . .
C21 C 0.9313(8) 1.0759(7) 0.2649(7) 0.0223(11) Uani 1 1 d U . .
H21A H 0.9517 1.1267 0.2842 0.033 Uiso 1 1 calc R . .
H21B H 0.8686 1.0870 0.2514 0.033 Uiso 1 1 calc R . .
H21C H 0.9653 1.0576 0.2171 0.033 Uiso 1 1 calc R . .
C22 C 0.9037(8) 1.0387(7) 0.4103(7) 0.0220(11) Uani 1 1 d U . .
H22A H 0.9181 0.9955 0.4520 0.033 Uiso 1 1 calc R . .
H22B H 0.8395 1.0504 0.4051 0.033 Uiso 1 1 calc R . .
H22C H 0.9278 1.0894 0.4250 0.033 Uiso 1 1 calc R . .
C25 C 0.6270(7) 0.6605(6) 0.0445(6) 0.0124(11) Uani 1 1 d U . .
H25A H 0.6666 0.7009 0.0251 0.015 Uiso 1 1 calc R . .
H25B H 0.6114 0.6285 -0.0019 0.015 Uiso 1 1 calc R . .
C26 C 0.6728(7) 0.6029(6) 0.1067(6) 0.0122(11) Uani 1 1 d U . .
H26A H 0.6364 0.5584 0.1219 0.015 Uiso 1 1 calc R . .
H26B H 0.7304 0.5770 0.0861 0.015 Uiso 1 1 calc R . .
C27 C 0.5319(7) 0.7928(7) 0.0513(6) 0.0130(12) Uani 1 1 d U . .
H27A H 0.4699 0.8162 0.0608 0.016 Uiso 1 1 calc R . .
H27B H 0.5435 0.7954 -0.0072 0.016 Uiso 1 1 calc R . .
C28 C 0.5927(7) 0.8443(7) 0.0937(6) 0.0128(11) Uani 1 1 d U . .
H28A H 0.6545 0.8272 0.0770 0.015 Uiso 1 1 calc R . .
H28B H 0.5775 0.9037 0.0785 0.015 Uiso 1 1 calc R . .
C29 C 0.4686(8) 0.6604(8) 0.0571(7) 0.0249(14) Uani 1 1 d U . .
H29A H 0.4584 0.6697 -0.0012 0.030 Uiso 1 1 calc R . .
H29B H 0.4858 0.6001 0.0664 0.030 Uiso 1 1 calc R . .
C30 C 0.3823(8) 0.6848(8) 0.1007(7) 0.0252(14) Uani 1 1 d U . .
H30A H 0.3678 0.7459 0.0982 0.030 Uiso 1 1 calc R . .
H30B H 0.3882 0.6669 0.1579 0.030 Uiso 1 1 calc R . .
C31 C 0.3079(8) 0.6444(8) 0.0628(7) 0.0255(14) Uani 1 1 d U . .
H31A H 0.2521 0.6626 0.0914 0.031 Uiso 1 1 calc R . .
H31B H 0.3011 0.6646 0.0063 0.031 Uiso 1 1 calc R . .
C32 C 0.3229(8) 0.5504(8) 0.0645(8) 0.0270(15) Uani 1 1 d U . .
H32A H 0.3708 0.5316 0.0273 0.041 Uiso 1 1 calc R . .
H32B H 0.2688 0.5288 0.0483 0.041 Uiso 1 1 calc R . .
H32C H 0.3386 0.5300 0.1189 0.041 Uiso 1 1 calc R . .
C33 C 0.3252(7) 0.8247(6) 0.3118(6) 0.0145(12) Uani 1 1 d U . .
H33A H 0.2878 0.8242 0.2638 0.017 Uiso 1 1 calc R . .
H33B H 0.2883 0.8162 0.3598 0.017 Uiso 1 1 calc R . .
C34 C 0.4004(7) 0.7545(6) 0.3078(6) 0.0143(11) Uani 1 1 d U . .
H34A H 0.4324 0.7487 0.3594 0.017 Uiso 1 1 calc R . .
H34B H 0.3769 0.7015 0.2980 0.017 Uiso 1 1 calc R . .
C35 C 0.3991(7) 0.9170(7) 0.3973(6) 0.0131(12) Uani 1 1 d U . .
H35A H 0.4056 0.8633 0.4277 0.016 Uiso 1 1 calc R . .
H35B H 0.3598 0.9577 0.4282 0.016 Uiso 1 1 calc R . .
C36 C 0.4906(7) 0.9479(7) 0.3854(6) 0.0128(11) Uani 1 1 d U . .
H36A H 0.4833 1.0064 0.3655 0.015 Uiso 1 1 calc R . .
H36B H 0.5223 0.9448 0.4371 0.015 Uiso 1 1 calc R . .
C37 C 0.2851(7) 0.9731(7) 0.2983(8) 0.0221(14) Uani 1 1 d U . .
H37A H 0.2408 0.9727 0.3421 0.026 Uiso 1 1 calc R . .
H37B H 0.2563 0.9603 0.2480 0.026 Uiso 1 1 calc R . .
C38 C 0.3124(7) 1.0592(7) 0.2899(8) 0.0225(13) Uani 1 1 d U . .
H38A H 0.3551 1.0607 0.2450 0.027 Uiso 1 1 calc R . .
H38B H 0.3422 1.0721 0.3396 0.027 Uiso 1 1 calc R . .
C39 C 0.2324(7) 1.1262(7) 0.2741(7) 0.0232(14) Uani 1 1 d U . .
H39A H 0.1877 1.1209 0.3168 0.028 Uiso 1 1 calc R . .
H39B H 0.2522 1.1818 0.2780 0.028 Uiso 1 1 calc R . .
C40 C 0.1890(8) 1.1207(7) 0.1928(7) 0.0254(15) Uani 1 1 d U . .
H40A H 0.2316 1.1295 0.1500 0.038 Uiso 1 1 calc R . .
H40B H 0.1380 1.1635 0.1882 0.038 Uiso 1 1 calc R . .
H40C H 0.1696 1.0657 0.1881 0.038 Uiso 1 1 calc R . .
C41 C 1.0625(7) 0.5931(7) 0.3890(6) 0.0156(12) Uani 1 1 d U . .
H41A H 1.0530 0.6509 0.4078 0.019 Uiso 1 1 calc R . .
H41B H 1.1024 0.5596 0.4271 0.019 Uiso 1 1 calc R . .
C42 C 0.9723(7) 0.5571(7) 0.3866(6) 0.0154(12) Uani 1 1 d U . .
H42A H 0.9820 0.4964 0.3790 0.019 Uiso 1 1 calc R . .
H42B H 0.9393 0.5679 0.4375 0.019 Uiso 1 1 calc R . .
C43 C 1.1454(6) 0.6698(6) 0.2919(7) 0.0157(12) Uani 1 1 d U . .
H43A H 1.1810 0.6636 0.2420 0.019 Uiso 1 1 calc R . .
H43B H 1.1855 0.6779 0.3364 0.019 Uiso 1 1 calc R . .
C44 C 1.0772(6) 0.7451(6) 0.2832(7) 0.0156(11) Uani 1 1 d U . .
H44A H 1.0512 0.7603 0.3362 0.019 Uiso 1 1 calc R . .
H44B H 1.1047 0.7929 0.2606 0.019 Uiso 1 1 calc R . .
C45 C 1.1745(8) 0.5210(7) 0.2982(9) 0.0291(16) Uani 1 1 d U . .
H45A H 1.2222 0.5263 0.3368 0.035 Uiso 1 1 calc R . .
H45B H 1.1997 0.5247 0.2435 0.035 Uiso 1 1 calc R . .
C46 C 1.1431(8) 0.4356(7) 0.3109(8) 0.0295(15) Uani 1 1 d U . .
H46A H 1.1195 0.4303 0.3661 0.035 Uiso 1 1 calc R . .
H46B H 1.0951 0.4296 0.2728 0.035 Uiso 1 1 calc R . .
C47 C 1.2197(8) 0.3672(7) 0.2976(9) 0.0301(15) Uani 1 1 d U . .
H47A H 1.2683 0.3762 0.3339 0.036 Uiso 1 1 calc R . .
H47B H 1.1999 0.3131 0.3132 0.036 Uiso 1 1 calc R . .
C48 C 1.2547(8) 0.3622(8) 0.2146(9) 0.0322(17) Uani 1 1 d U . .
H48A H 1.2062 0.3589 0.1773 0.048 Uiso 1 1 calc R . .
H48B H 1.2978 0.3126 0.2102 0.048 Uiso 1 1 calc R . .
H48C H 1.2833 0.4117 0.2014 0.048 Uiso 1 1 calc R . .
C49 C 0.9335(7) 0.7236(6) 0.0493(6) 0.0114(11) Uani 1 1 d U . .
H49A H 0.9953 0.6986 0.0571 0.014 Uiso 1 1 calc R . .
H49B H 0.9219 0.7281 -0.0091 0.014 Uiso 1 1 calc R . .
C50 C 0.8702(7) 0.6674(6) 0.0904(6) 0.0113(11) Uani 1 1 d U . .
H50A H 0.8084 0.6883 0.0764 0.014 Uiso 1 1 calc R . .
H50B H 0.8832 0.6101 0.0709 0.014 Uiso 1 1 calc R . .
C51 C 0.8410(6) 0.8594(6) 0.0483(6) 0.0111(11) Uani 1 1 d U . .
H51A H 0.8020 0.8231 0.0233 0.013 Uiso 1 1 calc R . .
H51B H 0.8598 0.8981 0.0064 0.013 Uiso 1 1 calc R . .
C52 C 0.7921(7) 0.9078(6) 0.1151(6) 0.0109(11) Uani 1 1 d U . .
H52A H 0.8270 0.9508 0.1342 0.013 Uiso 1 1 calc R . .
H52B H 0.7345 0.9354 0.0958 0.013 Uiso 1 1 calc R . .
C53 C 1.0003(8) 0.8494(8) 0.0747(7) 0.0233(14) Uani 1 1 d U . .
H53A H 1.0465 0.8196 0.1096 0.028 Uiso 1 1 calc R . .
H53B H 0.9867 0.9063 0.0950 0.028 Uiso 1 1 calc R . .
C54 C 1.0385(7) 0.8558(8) -0.0089(7) 0.0236(14) Uani 1 1 d U . .
H54A H 0.9908 0.8776 -0.0463 0.028 Uiso 1 1 calc R . .
H54B H 1.0625 0.7996 -0.0262 0.028 Uiso 1 1 calc R . .
C55 C 1.1113(8) 0.9120(8) -0.0143(7) 0.0240(14) Uani 1 1 d U . .
H55A H 1.0867 0.9686 0.0013 0.029 Uiso 1 1 calc R . .
H55B H 1.1318 0.9153 -0.0707 0.029 Uiso 1 1 calc R . .
C56 C 1.1901(8) 0.8822(8) 0.0388(7) 0.0256(15) Uani 1 1 d U . .
H56A H 1.1746 0.8936 0.0950 0.038 Uiso 1 1 calc R . .
H56B H 1.2402 0.9115 0.0228 0.038 Uiso 1 1 calc R . .
H56C H 1.2062 0.8223 0.0330 0.038 Uiso 1 1 calc R . .
C57 C 0.5469(9) 0.7555(9) 0.5093(7) 0.0309(16) Uani 1 1 d U . .
H57A H 0.4838 0.7540 0.5228 0.037 Uiso 1 1 calc R . .
H57B H 0.5519 0.8093 0.4812 0.037 Uiso 1 1 calc R . .
C58 C 0.5970(9) 0.7530(9) 0.5855(7) 0.0312(17) Uani 1 1 d U . .
H58A H 0.5992 0.6976 0.6108 0.047 Uiso 1 1 calc R . .
H58B H 0.5676 0.7943 0.6218 0.047 Uiso 1 1 calc R . .
H58C H 0.6571 0.7655 0.5741 0.047 Uiso 1 1 calc R . .
C59 C 0.9506(10) 0.7913(10) 0.5091(8) 0.0401(19) Uani 1 1 d U . .
H59A H 0.9214 0.8476 0.5209 0.048 Uiso 1 1 calc R . .
H59B H 1.0065 0.7977 0.4805 0.048 Uiso 1 1 calc R . .
C60 C 0.9708(10) 0.7451(10) 0.5858(8) 0.040(2) Uani 1 1 d U . .
H60A H 0.9157 0.7354 0.6130 0.060 Uiso 1 1 calc R . .
H60B H 1.0045 0.7776 0.6201 0.060 Uiso 1 1 calc R . .
H60C H 1.0056 0.6917 0.5750 0.060 Uiso 1 1 calc R . .
C61 C 0.7791(11) 0.2976(10) 0.4835(9) 0.049(2) Uani 1 1 d U . .
H61A H 0.8332 0.2705 0.5099 0.058 Uiso 1 1 calc R . .
H61B H 0.7966 0.3391 0.4437 0.058 Uiso 1 1 calc R . .
C62 C 0.7364(12) 0.2343(11) 0.4413(9) 0.049(2) Uani 1 1 d U . .
H62A H 0.7203 0.1922 0.4802 0.074 Uiso 1 1 calc R . .
H62B H 0.7774 0.2078 0.4014 0.074 Uiso 1 1 calc R . .
H62C H 0.6832 0.2609 0.4143 0.074 Uiso 1 1 calc R . .
N1 N 0.5453(6) 0.7056(5) 0.0802(5) 0.0118(18) Uani 1 1 d . . .
N2 N 0.3590(6) 0.9062(6) 0.3157(5) 0.0148(19) Uani 1 1 d . . .
N3 N 1.1034(6) 0.5919(5) 0.3084(5) 0.0138(19) Uani 1 1 d . . .
N4 N 0.9204(6) 0.8075(5) 0.0839(5) 0.0124(18) Uani 1 1 d . . .
N5 N 0.3853(6) 0.9167(6) 0.1390(5) 0.017(2) Uani 1 1 d . . .
N6 N 0.3730(6) 0.9778(6) 0.0974(5) 0.014(2) Uani 1 1 d . . .
N7 N 0.3592(8) 1.0353(7) 0.0559(6) 0.030(3) Uani 1 1 d . . .
N8 N 1.0814(6) 0.5851(6) 0.1318(5) 0.015(2) Uani 1 1 d . . .
N9 N 1.0956(6) 0.5239(7) 0.0938(6) 0.023(2) Uani 1 1 d . . .
N10 N 1.1115(9) 0.4658(8) 0.0562(7) 0.045(3) Uani 1 1 d . . .
N11 N 0.7626(6) 0.5468(6) 0.4503(5) 0.015(2) Uani 1 1 d . . .
N12 N 0.7163(7) 0.9087(7) 0.4630(6) 0.026(2) Uani 1 1 d . . .
O1 O 0.6444(5) 0.7306(4) 0.3060(4) 0.0102(9) Uani 1 1 d . . .
H1 H 0.633(8) 0.735(6) 0.348(3) 0.012 Uiso 1 1 d D . .
O2 O 0.8194(4) 0.7554(4) 0.3057(4) 0.0102(9) Uani 1 1 d . . .
H2 H 0.8434 0.7546 0.3535 0.012 Uiso 1 1 d R . .
O3 O 0.6471(5) 0.5504(5) 0.3111(5) 0.0242(10) Uani 1 1 d U . .
O4 O 0.5244(5) 0.6079(5) 0.2479(5) 0.0240(10) Uani 1 1 d U . .
O5 O 0.8171(5) 0.5029(5) 0.2144(5) 0.0228(10) Uani 1 1 d U . .
O6 O 0.9630(5) 0.4897(5) 0.1960(5) 0.0229(10) Uani 1 1 d U . .
O7 O 0.6508(5) 0.9954(5) 0.2290(4) 0.0172(9) Uani 1 1 d U . .
O8 O 0.5066(5) 1.0088(5) 0.2010(5) 0.0172(9) Uani 1 1 d U . .
O9 O 0.8183(5) 0.9359(5) 0.3216(5) 0.0174(9) Uani 1 1 d U . .
O10 O 0.9397(5) 0.8853(5) 0.2542(4) 0.0169(9) Uani 1 1 d U . .
O11 O 0.6851(5) 0.6523(4) 0.1742(4) 0.0121(11) Uani 1 1 d U . .
O12 O 0.5843(5) 0.8332(5) 0.1790(4) 0.0125(11) Uani 1 1 d U . .
O13 O 0.4584(5) 0.7726(4) 0.2448(4) 0.0139(11) Uani 1 1 d U . .
O14 O 0.5391(5) 0.8967(4) 0.3289(4) 0.0126(11) Uani 1 1 d U . .
O15 O 0.9241(5) 0.5976(5) 0.3210(4) 0.0152(12) Uani 1 1 d U . .
O16 O 1.0107(5) 0.7246(5) 0.2308(4) 0.0153(11) Uani 1 1 d U . .
O17 O 0.8804(5) 0.6671(4) 0.1743(4) 0.0113(11) Uani 1 1 d U . .
O18 O 0.7795(5) 0.8495(4) 0.1779(4) 0.0111(11) Uani 1 1 d U . .
O19 O 0.7508(5) 0.6255(5) 0.4344(4) 0.0199(18) Uani 1 1 d . . .
O20 O 0.7966(5) 0.5003(5) 0.3970(4) 0.0171(17) Uani 1 1 d . . .
O21 O 0.7409(6) 0.5187(6) 0.5164(5) 0.031(2) Uani 1 1 d . . .
O22 O 0.7214(5) 0.8341(5) 0.4371(5) 0.0216(18) Uani 1 1 d . . .
O23 O 0.6767(5) 0.9650(5) 0.4202(5) 0.0240(19) Uani 1 1 d . . .
O24 O 0.7503(6) 0.9216(7) 0.5280(5) 0.039(2) Uani 1 1 d . . .
O25 O 0.5732(6) 0.6916(6) 0.4561(5) 0.0302(16) Uani 1 1 d U . .
H25 H 0.6294 0.6704 0.4660 0.036 Uiso 1 1 d RD . .
O26 O 0.8954(6) 0.7522(7) 0.4582(5) 0.0409(19) Uani 1 1 d U . .
H26 H 0.8413 0.7550 0.4805 0.049 Uiso 1 1 d R . .
O27 O 0.7230(7) 0.3387(7) 0.5418(6) 0.048(2) Uani 1 1 d U . .
H27 H 0.7333 0.3882 0.5440 0.057 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O5 2.318(8) . ?
Gd1 O11 2.334(7) . ?
Gd1 O15 2.356(7) . ?
Gd1 O3 2.389(8) . ?
Gd1 O2 2.401(7) . ?
Gd1 O19 2.482(7) . ?
Gd1 O1 2.514(7) . ?
Gd1 O17 2.626(6) . ?
Gd1 O20 2.642(7) . ?
Gd1 N11 2.959(8) . ?
Gd1 Fe1 3.4700(16) . ?
Gd1 Fe3 3.5127(16) . ?
Gd2 O7 2.331(7) . ?
Gd2 O18 2.362(7) . ?
Gd2 O14 2.378(7) . ?
Gd2 O9 2.404(8) . ?
Gd2 O1 2.421(7) . ?
Gd2 O22 2.460(8) . ?
Gd2 O2 2.514(7) . ?
Gd2 O23 2.648(8) . ?
Gd2 O12 2.653(7) . ?
Gd2 N12 2.943(11) . ?
Gd2 Fe4 3.4687(15) . ?
Gd2 Fe2 3.5047(16) . ?
Gd2 H1 2.57(9) . ?
Fe4 O18 1.966(7) . ?
Fe4 O2 1.986(7) . ?
Fe4 O16 1.990(7) . ?
Fe4 O10 1.992(8) . ?
Fe4 O17 2.081(7) . ?
Fe4 N4 2.207(8) . ?
Fe3 O15 1.970(7) . ?
Fe3 N8 1.997(8) . ?
Fe3 O16 2.019(7) . ?
Fe3 O6 2.024(8) . ?
Fe3 O17 2.064(7) . ?
Fe3 N3 2.205(9) . ?
Fe1 O13 1.971(7) . ?
Fe1 O1 1.974(7) . ?
Fe1 O11 1.977(7) . ?
Fe1 O4 1.988(8) . ?
Fe1 O12 2.065(7) . ?
Fe1 N1 2.253(9) . ?
Fe2 O14 1.965(7) . ?
Fe2 N5 2.012(9) . ?
Fe2 O13 2.015(7) . ?
Fe2 O8 2.041(7) . ?
Fe2 O12 2.058(7) . ?
Fe2 N2 2.226(9) . ?
C1 O3 1.249(14) . ?
C1 O4 1.298(14) . ?
C1 C2 1.517(16) . ?
C2 C3 1.503(17) . ?
C2 C4 1.530(18) . ?
C2 C5 1.535(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O5 1.246(13) . ?
C6 O6 1.271(14) . ?
C6 C7 1.557(16) . ?
C7 C8 1.496(18) . ?
C7 C10 1.522(16) . ?
C7 C9 1.568(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 O7 1.265(13) . ?
C13 O8 1.267(13) . ?
C13 C14 1.528(15) . ?
C14 C16 1.528(16) . ?
C14 C17 1.528(15) . ?
C14 C15 1.535(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O9 1.239(13) . ?
C18 O10 1.282(13) . ?
C18 C19 1.536(15) . ?
C19 C21 1.512(16) . ?
C19 C20 1.525(15) . ?
C19 C22 1.536(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 N1 1.494(13) . ?
C25 C26 1.498(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O11 1.427(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N1 1.473(13) . ?
C27 C28 1.516(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O12 1.435(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.514(16) . ?
C29 N1 1.516(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.530(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.514(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N2 1.480(14) . ?
C33 C34 1.518(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O13 1.414(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N2 1.521(14) . ?
C35 C36 1.551(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O14 1.416(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N2 1.492(13) . ?
C37 C38 1.509(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.553(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.524(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N3 1.475(13) . ?
C41 C42 1.563(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O15 1.424(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N3 1.502(13) . ?
C43 C44 1.511(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O16 1.423(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N3 1.494(14) . ?
C45 C46 1.530(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.530(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.479(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N4 1.484(13) . ?
C49 C50 1.550(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O17 1.409(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N4 1.506(13) . ?
C51 C52 1.519(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O18 1.418(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N4 1.472(14) . ?
C53 C54 1.512(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.522(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.525(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O25 1.403(15) . ?
C57 C58 1.487(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O26 1.418(17) . ?
C59 C60 1.48(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O27 1.416(17) . ?
C61 C62 1.48(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N5 N6 1.191(12) . ?
N6 N7 1.145(13) . ?
N8 N9 1.189(14) . ?
N9 N10 1.147(15) . ?
N11 O21 1.238(12) . ?
N11 O20 1.249(12) . ?
N11 O19 1.288(12) . ?
N12 O24 1.241(14) . ?
N12 O23 1.243(13) . ?
N12 O22 1.290(13) . ?
O1 H1 0.73(7) . ?
O2 H2 0.8800 . ?
O25 H25 0.9000 . ?
O26 H26 0.8999 . ?
O27 H27 0.8400 . ?

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
O5 Gd1 O11 81.0(3) . . ?
O5 Gd1 O15 79.9(3) . . ?
O11 Gd1 O15 139.6(2) . . ?
O5 Gd1 O3 81.4(3) . . ?
O11 Gd1 O3 75.0(3) . . ?
O15 Gd1 O3 135.8(3) . . ?
O5 Gd1 O2 138.7(3) . . ?
O11 Gd1 O2 99.0(2) . . ?
O15 Gd1 O2 73.7(2) . . ?
O3 Gd1 O2 139.0(3) . . ?
O5 Gd1 O19 125.8(3) . . ?
O11 Gd1 O19 135.7(2) . . ?
O15 Gd1 O19 83.7(2) . . ?
O3 Gd1 O19 75.5(3) . . ?
O2 Gd1 O19 82.6(2) . . ?
O5 Gd1 O1 141.3(3) . . ?
O11 Gd1 O1 64.7(2) . . ?
O15 Gd1 O1 138.2(2) . . ?
O3 Gd1 O1 73.0(2) . . ?
O2 Gd1 O1 68.1(2) . . ?
O19 Gd1 O1 75.4(2) . . ?
O5 Gd1 O17 74.4(3) . . ?
O11 Gd1 O17 74.8(2) . . ?
O15 Gd1 O17 65.9(2) . . ?
O3 Gd1 O17 143.7(3) . . ?
O2 Gd1 O17 66.0(2) . . ?
O19 Gd1 O17 140.8(3) . . ?
O1 Gd1 O17 110.9(2) . . ?
O5 Gd1 O20 75.8(3) . . ?
O11 Gd1 O20 136.6(2) . . ?
O15 Gd1 O20 71.0(2) . . ?
O3 Gd1 O20 65.7(3) . . ?
O2 Gd1 O20 122.6(2) . . ?
O19 Gd1 O20 50.1(2) . . ?
O1 Gd1 O20 116.9(2) . . ?
O17 Gd1 O20 130.8(2) . . ?
O5 Gd1 N11 100.4(3) . . ?
O11 Gd1 N11 139.4(2) . . ?
O15 Gd1 N11 79.2(2) . . ?
O3 Gd1 N11 65.3(3) . . ?
O2 Gd1 N11 105.2(2) . . ?
O19 Gd1 N11 25.5(3) . . ?
O1 Gd1 N11 94.8(2) . . ?
O17 Gd1 N11 145.1(2) . . ?
O20 Gd1 N11 25.0(2) . . ?
O5 Gd1 Fe1 107.9(2) . . ?
O11 Gd1 Fe1 33.02(17) . . ?
O15 Gd1 Fe1 162.38(18) . . ?
O3 Gd1 Fe1 61.82(19) . . ?
O2 Gd1 Fe1 90.83(16) . . ?
O19 Gd1 Fe1 103.06(18) . . ?
O1 Gd1 Fe1 33.99(16) . . ?
O17 Gd1 Fe1 100.37(16) . . ?
O20 Gd1 Fe1 125.79(16) . . ?
N11 Gd1 Fe1 113.81(17) . . ?
O5 Gd1 Fe3 66.1(2) . . ?
O11 Gd1 Fe3 107.47(17) . . ?
O15 Gd1 Fe3 32.20(17) . . ?
O3 Gd1 Fe3 146.2(2) . . ?
O2 Gd1 Fe3 74.78(16) . . ?
O19 Gd1 Fe3 115.49(18) . . ?
O1 Gd1 Fe3 139.62(16) . . ?
O17 Gd1 Fe3 35.75(16) . . ?
O20 Gd1 Fe3 96.00(16) . . ?
N11 Gd1 Fe3 110.05(17) . . ?
Fe1 Gd1 Fe3 136.03(4) . . ?
O7 Gd2 O18 80.2(2) . . ?
O7 Gd2 O14 77.6(2) . . ?
O18 Gd2 O14 138.4(2) . . ?
O7 Gd2 O9 80.0(3) . . ?
O18 Gd2 O9 75.3(2) . . ?
O14 Gd2 O9 133.2(2) . . ?
O7 Gd2 O1 139.7(3) . . ?
O18 Gd2 O1 98.8(2) . . ?
O14 Gd2 O1 77.3(2) . . ?
O9 Gd2 O1 139.3(2) . . ?
O7 Gd2 O22 130.5(3) . . ?
O18 Gd2 O22 132.3(2) . . ?
O14 Gd2 O22 88.3(2) . . ?
O9 Gd2 O22 76.1(3) . . ?
O1 Gd2 O22 79.5(3) . . ?
O7 Gd2 O2 140.3(2) . . ?
O18 Gd2 O2 64.9(2) . . ?
O14 Gd2 O2 141.7(2) . . ?
O9 Gd2 O2 73.6(2) . . ?
O1 Gd2 O2 67.8(2) . . ?
O22 Gd2 O2 70.8(2) . . ?
O7 Gd2 O23 80.7(3) . . ?
O18 Gd2 O23 137.9(2) . . ?
O14 Gd2 O23 71.6(2) . . ?
O9 Gd2 O23 64.6(2) . . ?
O1 Gd2 O23 119.7(2) . . ?
O22 Gd2 O23 49.9(3) . . ?
O2 Gd2 O23 112.5(2) . . ?
O7 Gd2 O12 75.8(2) . . ?
O18 Gd2 O12 74.0(2) . . ?
O14 Gd2 O12 66.8(2) . . ?
O9 Gd2 O12 143.5(2) . . ?
O1 Gd2 O12 65.4(2) . . ?
O22 Gd2 O12 140.2(2) . . ?
O2 Gd2 O12 109.7(2) . . ?
O23 Gd2 O12 135.5(2) . . ?
O7 Gd2 N12 104.9(3) . . ?
O18 Gd2 N12 136.8(3) . . ?
O14 Gd2 N12 83.1(3) . . ?
O9 Gd2 N12 63.9(3) . . ?
O1 Gd2 N12 102.8(3) . . ?
O22 Gd2 N12 25.7(3) . . ?
O2 Gd2 N12 89.5(2) . . ?
O23 Gd2 N12 25.0(3) . . ?
O12 Gd2 N12 149.2(2) . . ?
O7 Gd2 Fe4 106.59(18) . . ?
O18 Gd2 Fe4 32.98(17) . . ?
O14 Gd2 Fe4 164.53(17) . . ?
O9 Gd2 Fe4 62.06(18) . . ?
O1 Gd2 Fe4 90.86(16) . . ?
O22 Gd2 Fe4 99.40(18) . . ?
O2 Gd2 Fe4 34.31(15) . . ?
O23 Gd2 Fe4 123.49(18) . . ?
O12 Gd2 Fe4 99.39(15) . . ?
N12 Gd2 Fe4 109.47(19) . . ?
O7 Gd2 Fe2 66.80(19) . . ?
O18 Gd2 Fe2 106.21(17) . . ?
O14 Gd2 Fe2 32.39(17) . . ?
O9 Gd2 Fe2 145.60(18) . . ?
O1 Gd2 Fe2 75.09(17) . . ?
O22 Gd2 Fe2 118.89(18) . . ?
O2 Gd2 Fe2 139.19(16) . . ?
O23 Gd2 Fe2 100.08(18) . . ?
O12 Gd2 Fe2 35.78(15) . . ?
N12 Gd2 Fe2 115.28(19) . . ?
Fe4 Gd2 Fe2 134.98(4) . . ?
O7 Gd2 H1 144(2) . . ?
O18 Gd2 H1 114(2) . . ?
O14 Gd2 H1 70(3) . . ?
O9 Gd2 H1 135(2) . . ?
O1 Gd2 H1 16(2) . . ?
O22 Gd2 H1 65.1(19) . . ?
O2 Gd2 H1 72(3) . . ?
O23 Gd2 H1 103(2) . . ?
O12 Gd2 H1 77(2) . . ?
N12 Gd2 H1 87.1(19) . . ?
Fe4 Gd2 H1 101(3) . . ?
Fe2 Gd2 H1 77(2) . . ?
O18 Fe4 O2 83.0(3) . . ?
O18 Fe4 O16 171.7(3) . . ?
O2 Fe4 O16 104.9(3) . . ?
O18 Fe4 O10 94.1(3) . . ?
O2 Fe4 O10 100.6(3) . . ?
O16 Fe4 O10 86.8(3) . . ?
O18 Fe4 O17 103.0(3) . . ?
O2 Fe4 O17 84.8(3) . . ?
O16 Fe4 O17 75.9(3) . . ?
O10 Fe4 O17 162.6(3) . . ?
O18 Fe4 N4 79.7(3) . . ?
O2 Fe4 N4 155.4(3) . . ?
O16 Fe4 N4 92.1(3) . . ?
O10 Fe4 N4 97.9(3) . . ?
O17 Fe4 N4 82.3(3) . . ?
O18 Fe4 Gd2 40.8(2) . . ?
O2 Fe4 Gd2 45.50(19) . . ?
O16 Fe4 Gd2 147.4(2) . . ?
O10 Fe4 Gd2 86.5(2) . . ?
O17 Fe4 Gd2 108.47(19) . . ?
N4 Fe4 Gd2 120.5(2) . . ?
O15 Fe3 N8 166.4(3) . . ?
O15 Fe3 O16 95.4(3) . . ?
N8 Fe3 O16 93.8(3) . . ?
O15 Fe3 O6 87.9(3) . . ?
N8 Fe3 O6 84.9(4) . . ?
O16 Fe3 O6 169.6(3) . . ?
O15 Fe3 O17 84.7(3) . . ?
N8 Fe3 O17 107.4(3) . . ?
O16 Fe3 O17 75.6(3) . . ?
O6 Fe3 O17 94.9(3) . . ?
O15 Fe3 N3 81.7(3) . . ?
N8 Fe3 N3 89.9(3) . . ?
O16 Fe3 N3 80.4(3) . . ?
O6 Fe3 N3 109.9(3) . . ?
O17 Fe3 N3 151.1(3) . . ?
O15 Fe3 Gd1 39.6(2) . . ?
N8 Fe3 Gd1 148.5(3) . . ?
O16 Fe3 Gd1 97.0(2) . . ?
O6 Fe3 Gd1 79.2(2) . . ?
O17 Fe3 Gd1 48.00(18) . . ?
N3 Fe3 Gd1 121.0(2) . . ?
O13 Fe1 O1 100.0(3) . . ?
O13 Fe1 O11 177.1(3) . . ?
O1 Fe1 O11 82.3(3) . . ?
O13 Fe1 O4 87.5(3) . . ?
O1 Fe1 O4 100.7(3) . . ?
O11 Fe1 O4 93.8(3) . . ?
O13 Fe1 O12 76.4(3) . . ?
O1 Fe1 O12 85.8(3) . . ?
O11 Fe1 O12 102.2(3) . . ?
O4 Fe1 O12 163.5(3) . . ?
O13 Fe1 N1 98.1(3) . . ?
O1 Fe1 N1 154.4(3) . . ?
O11 Fe1 N1 79.2(3) . . ?
O4 Fe1 N1 98.1(3) . . ?
O12 Fe1 N1 80.9(3) . . ?
O13 Fe1 Gd1 142.7(2) . . ?
O1 Fe1 Gd1 45.4(2) . . ?
O11 Fe1 Gd1 40.0(2) . . ?
O4 Fe1 Gd1 86.8(2) . . ?
O12 Fe1 Gd1 108.2(2) . . ?
N1 Fe1 Gd1 119.2(2) . . ?
O14 Fe2 N5 165.6(3) . . ?
O14 Fe2 O13 93.1(3) . . ?
N5 Fe2 O13 96.3(3) . . ?
O14 Fe2 O8 87.6(3) . . ?
N5 Fe2 O8 85.3(3) . . ?
O13 Fe2 O8 168.8(3) . . ?
O14 Fe2 O12 87.3(3) . . ?
N5 Fe2 O12 105.6(3) . . ?
O13 Fe2 O12 75.6(3) . . ?
O8 Fe2 O12 93.3(3) . . ?
O14 Fe2 N2 81.7(3) . . ?
N5 Fe2 N2 88.9(3) . . ?
O13 Fe2 N2 81.6(3) . . ?
O8 Fe2 N2 109.6(3) . . ?
O12 Fe2 N2 154.0(3) . . ?
O14 Fe2 Gd2 40.4(2) . . ?
N5 Fe2 Gd2 148.9(3) . . ?
O13 Fe2 Gd2 93.5(2) . . ?
O8 Fe2 Gd2 79.8(2) . . ?
O12 Fe2 Gd2 48.9(2) . . ?
N2 Fe2 Gd2 121.7(2) . . ?
O3 C1 O4 123.8(10) . . ?
O3 C1 C2 119.7(11) . . ?
O4 C1 C2 116.4(10) . . ?
C3 C2 C1 110.6(10) . . ?
C3 C2 C4 112.5(11) . . ?
C1 C2 C4 109.8(11) . . ?
C3 C2 C5 108.4(11) . . ?
C1 C2 C5 106.7(10) . . ?
C4 C2 C5 108.7(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C6 O6 124.8(11) . . ?
O5 C6 C7 116.8(10) . . ?
O6 C6 C7 118.4(9) . . ?
C8 C7 C10 112.0(10) . . ?
C8 C7 C6 108.1(10) . . ?
C10 C7 C6 111.5(10) . . ?
C8 C7 C9 108.6(10) . . ?
C10 C7 C9 108.4(10) . . ?
C6 C7 C9 108.1(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C13 O8 124.3(10) . . ?
O7 C13 C14 116.4(10) . . ?
O8 C13 C14 119.2(9) . . ?
C16 C14 C17 109.8(9) . . ?
C16 C14 C13 109.2(9) . . ?
C17 C14 C13 110.9(9) . . ?
C16 C14 C15 109.3(9) . . ?
C17 C14 C15 111.0(9) . . ?
C13 C14 C15 106.6(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 O10 125.2(10) . . ?
O9 C18 C19 117.9(9) . . ?
O10 C18 C19 116.9(9) . . ?
C21 C19 C20 111.3(10) . . ?
C21 C19 C18 105.2(9) . . ?
C20 C19 C18 110.8(9) . . ?
C21 C19 C22 111.8(9) . . ?
C20 C19 C22 108.2(10) . . ?
C18 C19 C22 109.6(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C25 C26 109.2(8) . . ?
N1 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
N1 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
O11 C26 C25 106.4(8) . . ?
O11 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 . . ?
O11 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
H26A C26 H26B 108.6 . . ?
N1 C27 C28 111.1(8) . . ?
N1 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O12 C28 C27 110.1(8) . . ?
O12 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O12 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 N1 116.2(10) . . ?
C30 C29 H29A 108.2 . . ?
N1 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
N1 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 110.4(10) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 113.9(10) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 111.1(8) . . ?
N2 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
N2 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O13 C34 C33 108.7(8) . . ?
O13 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O13 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
N2 C35 C36 109.3(8) . . ?
N2 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
N2 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O14 C36 C35 108.2(8) . . ?
O14 C36 H36A 110.1 . . ?
C35 C36 H36A 110.1 . . ?
O14 C36 H36B 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
N2 C37 C38 114.5(10) . . ?
N2 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
N2 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 112.0(10) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 114.3(10) . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 110.2(9) . . ?
N3 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
N3 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
O15 C42 C41 107.0(8) . . ?
O15 C42 H42A 110.3 . . ?
C41 C42 H42A 110.3 . . ?
O15 C42 H42B 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
N3 C43 C44 111.7(8) . . ?
N3 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
N3 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
O16 C44 C43 107.6(9) . . ?
O16 C44 H44A 110.2 . . ?
C43 C44 H44A 110.2 . . ?
O16 C44 H44B 110.2 . . ?
C43 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
N3 C45 C46 113.8(9) . . ?
N3 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
N3 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 110.0(10) . . ?
C47 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C48 C47 C46 115.2(11) . . ?
C48 C47 H47A 108.5 . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
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 . . ?
N4 C49 C50 110.0(8) . . ?
N4 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
N4 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
O17 C50 C49 110.0(8) . . ?
O17 C50 H50A 109.7 . . ?
C49 C50 H50A 109.7 . . ?
O17 C50 H50B 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
N4 C51 C52 108.2(8) . . ?
N4 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
N4 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
O18 C52 C51 106.7(8) . . ?
O18 C52 H52A 110.4 . . ?
C51 C52 H52A 110.4 . . ?
O18 C52 H52B 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
N4 C53 C54 117.2(10) . . ?
N4 C53 H53A 108.0 . . ?
C54 C53 H53A 108.0 . . ?
N4 C53 H53B 108.0 . . ?
C54 C53 H53B 108.0 . . ?
H53A C53 H53B 107.3 . . ?
C53 C54 C55 112.9(10) . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 C56 113.4(10) . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O25 C57 C58 116.0(11) . . ?
O25 C57 H57A 108.3 . . ?
C58 C57 H57A 108.3 . . ?
O25 C57 H57B 108.3 . . ?
C58 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
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 . . ?
O26 C59 C60 113.4(14) . . ?
O26 C59 H59A 108.9 . . ?
C60 C59 H59A 108.9 . . ?
O26 C59 H59B 108.9 . . ?
C60 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O27 C61 C62 112.4(14) . . ?
O27 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
O27 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C27 N1 C25 111.0(8) . . ?
C27 N1 C29 110.9(8) . . ?
C25 N1 C29 107.5(8) . . ?
C27 N1 Fe1 105.0(6) . . ?
C25 N1 Fe1 105.7(6) . . ?
C29 N1 Fe1 116.6(7) . . ?
C33 N2 C37 108.7(8) . . ?
C33 N2 C35 111.0(8) . . ?
C37 N2 C35 111.0(9) . . ?
C33 N2 Fe2 103.0(6) . . ?
C37 N2 Fe2 117.2(7) . . ?
C35 N2 Fe2 105.6(6) . . ?
C41 N3 C45 113.1(9) . . ?
C41 N3 C43 110.6(9) . . ?
C45 N3 C43 106.4(8) . . ?
C41 N3 Fe3 106.5(6) . . ?
C45 N3 Fe3 116.9(8) . . ?
C43 N3 Fe3 102.7(6) . . ?
C53 N4 C49 111.2(8) . . ?
C53 N4 C51 111.5(8) . . ?
C49 N4 C51 111.1(8) . . ?
C53 N4 Fe4 110.1(7) . . ?
C49 N4 Fe4 105.3(6) . . ?
C51 N4 Fe4 107.3(6) . . ?
N6 N5 Fe2 127.4(8) . . ?
N7 N6 N5 177.7(12) . . ?
N9 N8 Fe3 126.2(8) . . ?
N10 N9 N8 177.9(13) . . ?
O21 N11 O20 121.5(9) . . ?
O21 N11 O19 120.7(9) . . ?
O20 N11 O19 117.8(8) . . ?
O21 N11 Gd1 167.8(7) . . ?
O20 N11 Gd1 63.2(5) . . ?
O19 N11 Gd1 56.1(5) . . ?
O24 N12 O23 123.0(11) . . ?
O24 N12 O22 119.8(11) . . ?
O23 N12 O22 117.1(10) . . ?
O24 N12 Gd2 162.9(8) . . ?
O23 N12 Gd2 64.1(6) . . ?
O22 N12 Gd2 55.7(5) . . ?
Fe1 O1 Gd2 109.7(3) . . ?
Fe1 O1 Gd1 100.6(3) . . ?
Gd2 O1 Gd1 110.4(3) . . ?
Fe1 O1 H1 131(9) . . ?
Gd2 O1 H1 93(9) . . ?
Gd1 O1 H1 111(8) . . ?
Fe4 O2 Gd1 109.8(3) . . ?
Fe4 O2 Gd2 100.2(3) . . ?
Gd1 O2 Gd2 111.1(3) . . ?
Fe4 O2 H2 117.6 . . ?
Gd1 O2 H2 107.4 . . ?
Gd2 O2 H2 110.7 . . ?
C1 O3 Gd1 143.2(8) . . ?
C1 O4 Fe1 123.2(7) . . ?
C6 O5 Gd1 134.9(8) . . ?
C6 O6 Fe3 130.3(7) . . ?
C13 O7 Gd2 135.9(7) . . ?
C13 O8 Fe2 130.8(7) . . ?
C18 O9 Gd2 141.6(7) . . ?
C18 O10 Fe4 123.5(7) . . ?
C26 O11 Fe1 111.6(6) . . ?
C26 O11 Gd1 129.7(6) . . ?
Fe1 O11 Gd1 106.9(3) . . ?
C28 O12 Fe2 115.5(6) . . ?
C28 O12 Fe1 112.2(6) . . ?
Fe2 O12 Fe1 101.0(3) . . ?
C28 O12 Gd2 129.5(6) . . ?
Fe2 O12 Gd2 95.3(3) . . ?
Fe1 O12 Gd2 98.8(3) . . ?
C34 O13 Fe1 129.5(6) . . ?
C34 O13 Fe2 114.6(6) . . ?
Fe1 O13 Fe2 105.9(3) . . ?
C36 O14 Fe2 110.5(6) . . ?
C36 O14 Gd2 134.7(6) . . ?
Fe2 O14 Gd2 107.2(3) . . ?
C42 O15 Fe3 113.7(6) . . ?
C42 O15 Gd1 134.6(6) . . ?
Fe3 O15 Gd1 108.2(3) . . ?
C44 O16 Fe4 127.7(6) . . ?
C44 O16 Fe3 118.0(6) . . ?
Fe4 O16 Fe3 105.0(3) . . ?
C50 O17 Fe3 117.6(6) . . ?
C50 O17 Fe4 110.4(6) . . ?
Fe3 O17 Fe4 100.3(3) . . ?
C50 O17 Gd1 128.6(6) . . ?
Fe3 O17 Gd1 96.2(3) . . ?
Fe4 O17 Gd1 99.0(3) . . ?
C52 O18 Fe4 111.9(6) . . ?
C52 O18 Gd2 128.9(6) . . ?
Fe4 O18 Gd2 106.2(3) . . ?
N11 O19 Gd1 98.4(6) . . ?
N11 O20 Gd1 91.9(5) . . ?
N12 O22 Gd2 98.6(6) . . ?
N12 O23 Gd2 90.9(6) . . ?
C57 O25 H25 109.6 . . ?
C59 O26 H26 108.6 . . ?
C61 O27 H27 109.0 . . ?

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
O27 H27 O21 0.84 2.17 2.986(15) 163.4 .
O26 H26 O22 0.90 2.22 2.844(12) 126.0 .
O25 H25 O19 0.90 1.98 2.817(12) 153.9 .
O2 H2 O26 0.88 1.92 2.803(11) 179.7 .
O1 H1 O25 0.73(7) 2.14(5) 2.804(10) 151(12) .

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.26
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         3.652
_refine_diff_density_min         -2.409
_refine_diff_density_rms         0.230
####################################################################### 
# 
# 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_sb560twi5
_database_code_depnum_ccdc_archive 'CCDC 959017'
_audit_update_record             
;
2013-11-17 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H124 Eu2 Fe4 N12 O27'
_chemical_formula_weight         1949.01

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.269(2)
_cell_length_b                   16.216(2)
_cell_length_c                   16.655(2)
_cell_angle_alpha                88.379(2)
_cell_angle_beta                 89.398(2)
_cell_angle_gamma                82.993(2)
_cell_volume                     4091.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4551
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5113
_exptl_absorpt_correction_T_max  0.6108
_exptl_absorpt_process_details   twinabs

_exptl_special_details           
; 
 This compound forms non-merohedrally twinned crystals, and its data sets were 
 treated with the programs CELL_NOW and TWINABS. Both components of the twin were
 indexed with the program CELL_NOW. Using all reflection data, integrated intensities 
 for the reflections from two components were written into HKLF 5 reflection files.  
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32597
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         27.15
_reflns_number_total             17568
_reflns_number_gt                15112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 organic ligands in this structure have the distorted geometry and
 unreasonably high temperature factors therefore the rigid-body constrains
 and restrsains were applied to light atoms together to keep the similar
 and reasonable geometry of all similar groups. 

 The positions of metal atoms were found by the direct methods. The remaining atoms
 were located in an alternating series of least-squares cycles and difference Fourier
 maps. All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
 H-atoms of OH groups have been located from Fourier difference maps  and fixed to its position.
 The remaining H-atoms were placed in the structure factor calculation at idealized positions 
 and were allowed to ride on the neighboring atoms  with relative isotropic displacement coefficients.
 
;

_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)+(0.0592P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17568
_refine_ls_number_parameters     947
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.77385(2) 0.620483(19) 0.287089(19) 0.00869(8) Uani 1 1 d . . .
Eu2 Eu 0.69137(2) 0.867925(19) 0.295033(19) 0.00908(8) Uani 1 1 d . . .
Fe1 Fe 0.57232(6) 0.71129(6) 0.21233(6) 0.00870(19) Uani 1 1 d . . .
Fe2 Fe 0.47231(6) 0.89418(6) 0.22935(5) 0.00925(19) Uani 1 1 d . . .
Fe3 Fe 0.89205(6) 0.78628(6) 0.21221(6) 0.00875(19) Uani 1 1 d . . .
Fe4 Fe 0.99465(6) 0.60338(6) 0.22159(5) 0.0103(2) Uani 1 1 d . . .
C1 C 0.5673(5) 0.5502(4) 0.2916(5) 0.0215(7) Uani 1 1 d U . .
C2 C 0.5180(5) 0.4797(5) 0.3212(5) 0.0298(9) Uani 1 1 d U . .
C3 C 0.4246(5) 0.5103(5) 0.3406(6) 0.0389(14) Uani 1 1 d U . .
H3A H 0.3956 0.5365 0.2926 0.058 Uiso 1 1 calc R . .
H3B H 0.4228 0.5511 0.3831 0.058 Uiso 1 1 calc R . .
H3C H 0.3939 0.4635 0.3591 0.058 Uiso 1 1 calc R . .
C4 C 0.5204(6) 0.4218(5) 0.2512(6) 0.0447(15) Uani 1 1 d U . .
H4A H 0.5071 0.4543 0.2014 0.067 Uiso 1 1 calc R . .
H4B H 0.4763 0.3831 0.2599 0.067 Uiso 1 1 calc R . .
H4C H 0.5792 0.3903 0.2470 0.067 Uiso 1 1 calc R . .
C5 C 0.5646(6) 0.4346(6) 0.3905(6) 0.0495(16) Uani 1 1 d U . .
H5A H 0.5292 0.3926 0.4123 0.074 Uiso 1 1 calc R . .
H5B H 0.5733 0.4741 0.4323 0.074 Uiso 1 1 calc R . .
H5C H 0.6221 0.4074 0.3726 0.074 Uiso 1 1 calc R . .
C6 C 0.8897(5) 0.4595(4) 0.1993(4) 0.0180(7) Uani 1 1 d U . .
C7 C 0.8883(5) 0.3684(4) 0.1814(4) 0.0213(8) Uani 1 1 d U . .
C8 C 0.8418(6) 0.3632(5) 0.1032(5) 0.0357(14) Uani 1 1 d U . .
H8A H 0.8331 0.3053 0.0942 0.054 Uiso 1 1 calc R . .
H8B H 0.8776 0.3834 0.0593 0.054 Uiso 1 1 calc R . .
H8C H 0.7844 0.3975 0.1049 0.054 Uiso 1 1 calc R . .
C9 C 0.8358(6) 0.3316(5) 0.2544(5) 0.0343(14) Uani 1 1 d U . .
H9A H 0.8774 0.2974 0.2897 0.051 Uiso 1 1 calc R . .
H9B H 0.7929 0.2974 0.2336 0.051 Uiso 1 1 calc R . .
H9C H 0.8048 0.3774 0.2847 0.051 Uiso 1 1 calc R . .
C10 C 0.9793(5) 0.3202(4) 0.1797(5) 0.0221(12) Uani 1 1 d U . .
H10A H 1.0057 0.3198 0.2331 0.033 Uiso 1 1 calc R . .
H10B H 1.0163 0.3465 0.1406 0.033 Uiso 1 1 calc R . .
H10C H 0.9750 0.2630 0.1642 0.033 Uiso 1 1 calc R . .
C13 C 0.5788(4) 1.0379(4) 0.2086(4) 0.0153(7) Uani 1 1 d U . .
C14 C 0.5822(5) 1.1315(4) 0.1931(4) 0.0177(8) Uani 1 1 d U . .
C15 C 0.6363(5) 1.1389(5) 0.1165(5) 0.0262(12) Uani 1 1 d U . .
H15A H 0.6046 1.1198 0.0711 0.039 Uiso 1 1 calc R . .
H15B H 0.6934 1.1047 0.1223 0.039 Uiso 1 1 calc R . .
H15C H 0.6457 1.1971 0.1069 0.039 Uiso 1 1 calc R . .
C16 C 0.6279(5) 1.1656(5) 0.2637(5) 0.0287(13) Uani 1 1 d U . .
H16A H 0.6407 1.2221 0.2502 0.043 Uiso 1 1 calc R . .
H16B H 0.6832 1.1300 0.2752 0.043 Uiso 1 1 calc R . .
H16C H 0.5893 1.1665 0.3111 0.043 Uiso 1 1 calc R . .
C17 C 0.4898(4) 1.1779(4) 0.1844(4) 0.0178(11) Uani 1 1 d U . .
H17A H 0.4592 1.1542 0.1408 0.027 Uiso 1 1 calc R . .
H17B H 0.4938 1.2368 0.1721 0.027 Uiso 1 1 calc R . .
H17C H 0.4569 1.1725 0.2348 0.027 Uiso 1 1 calc R . .
C18 C 0.8970(4) 0.9381(4) 0.3002(4) 0.0159(7) Uani 1 1 d U . .
C19 C 0.9457(5) 1.0088(4) 0.3289(5) 0.0206(8) Uani 1 1 d U . .
C20 C 1.0421(5) 0.9793(5) 0.3437(5) 0.0284(13) Uani 1 1 d U . .
H20A H 1.0720 1.0262 0.3599 0.043 Uiso 1 1 calc R . .
H20B H 1.0694 0.9564 0.2943 0.043 Uiso 1 1 calc R . .
H20C H 1.0473 0.9363 0.3864 0.043 Uiso 1 1 calc R . .
C21 C 0.9341(6) 1.0764(5) 0.2657(5) 0.0321(13) Uani 1 1 d U . .
H21A H 0.8712 1.0964 0.2601 0.048 Uiso 1 1 calc R . .
H21B H 0.9574 1.0548 0.2144 0.048 Uiso 1 1 calc R . .
H21C H 0.9660 1.1223 0.2811 0.048 Uiso 1 1 calc R . .
C22 C 0.9043(5) 1.0404(5) 0.4098(5) 0.0290(13) Uani 1 1 d U . .
H22A H 0.8410 1.0574 0.4027 0.044 Uiso 1 1 calc R . .
H22B H 0.9328 1.0879 0.4268 0.044 Uiso 1 1 calc R . .
H22C H 0.9131 0.9956 0.4508 0.044 Uiso 1 1 calc R . .
C25 C 0.6274(4) 0.6606(4) 0.0445(4) 0.0134(10) Uani 1 1 d U . .
H25A H 0.6126 0.6287 -0.0022 0.016 Uiso 1 1 calc R . .
H25B H 0.6667 0.7016 0.0258 0.016 Uiso 1 1 calc R . .
C26 C 0.6732(4) 0.6032(4) 0.1065(4) 0.0127(9) Uani 1 1 d U . .
H26A H 0.6369 0.5586 0.1218 0.015 Uiso 1 1 calc R . .
H26B H 0.7309 0.5774 0.0858 0.015 Uiso 1 1 calc R . .
C27 C 0.5322(4) 0.7936(4) 0.0512(4) 0.0134(10) Uani 1 1 d U . .
H27A H 0.4704 0.8175 0.0612 0.016 Uiso 1 1 calc R . .
H27B H 0.5435 0.7966 -0.0073 0.016 Uiso 1 1 calc R . .
C28 C 0.5943(4) 0.8437(4) 0.0943(4) 0.0126(9) Uani 1 1 d U . .
H28A H 0.6560 0.8247 0.0787 0.015 Uiso 1 1 calc R . .
H28B H 0.5812 0.9032 0.0784 0.015 Uiso 1 1 calc R . .
C29 C 0.4695(5) 0.6606(5) 0.0573(4) 0.0229(11) Uani 1 1 d U . .
H29A H 0.4866 0.6002 0.0668 0.028 Uiso 1 1 calc R . .
H29B H 0.4595 0.6698 -0.0010 0.028 Uiso 1 1 calc R . .
C30 C 0.3828(5) 0.6853(5) 0.1010(5) 0.0242(10) Uani 1 1 d U . .
H30A H 0.3682 0.7465 0.0983 0.029 Uiso 1 1 calc R . .
H30B H 0.3883 0.6674 0.1582 0.029 Uiso 1 1 calc R . .
C31 C 0.3084(5) 0.6438(5) 0.0612(5) 0.0265(11) Uani 1 1 d U . .
H31A H 0.2517 0.6627 0.0882 0.032 Uiso 1 1 calc R . .
H31B H 0.3035 0.6627 0.0043 0.032 Uiso 1 1 calc R . .
C32 C 0.3229(5) 0.5510(5) 0.0650(5) 0.0334(14) Uani 1 1 d U . .
H32A H 0.3784 0.5316 0.0376 0.050 Uiso 1 1 calc R . .
H32B H 0.2739 0.5291 0.0386 0.050 Uiso 1 1 calc R . .
H32C H 0.3259 0.5316 0.1213 0.050 Uiso 1 1 calc R . .
C33 C 0.3256(4) 0.8249(4) 0.3114(4) 0.0148(10) Uani 1 1 d U . .
H33A H 0.2880 0.8250 0.2634 0.018 Uiso 1 1 calc R . .
H33B H 0.2884 0.8168 0.3594 0.018 Uiso 1 1 calc R . .
C34 C 0.3999(4) 0.7533(4) 0.3073(4) 0.0139(9) Uani 1 1 d U . .
H34A H 0.4315 0.7461 0.3591 0.017 Uiso 1 1 calc R . .
H34B H 0.3757 0.7009 0.2959 0.017 Uiso 1 1 calc R . .
C35 C 0.3997(4) 0.9158(4) 0.3957(4) 0.0147(10) Uani 1 1 d U . .
H35A H 0.4066 0.8617 0.4254 0.018 Uiso 1 1 calc R . .
H35B H 0.3599 0.9557 0.4273 0.018 Uiso 1 1 calc R . .
C36 C 0.4902(4) 0.9476(4) 0.3857(4) 0.0137(9) Uani 1 1 d U . .
H36A H 0.4829 1.0062 0.3662 0.016 Uiso 1 1 calc R . .
H36B H 0.5214 0.9440 0.4377 0.016 Uiso 1 1 calc R . .
C37 C 0.2855(4) 0.9724(4) 0.2980(5) 0.0199(11) Uani 1 1 d U . .
H37A H 0.2409 0.9713 0.3415 0.024 Uiso 1 1 calc R . .
H37B H 0.2573 0.9596 0.2474 0.024 Uiso 1 1 calc R . .
C38 C 0.3122(5) 1.0591(4) 0.2903(5) 0.0222(10) Uani 1 1 d U . .
H38A H 0.3563 1.0607 0.2465 0.027 Uiso 1 1 calc R . .
H38B H 0.3403 1.0724 0.3408 0.027 Uiso 1 1 calc R . .
C39 C 0.2328(5) 1.1255(4) 0.2724(5) 0.0250(11) Uani 1 1 d U . .
H39A H 0.1879 1.1213 0.3151 0.030 Uiso 1 1 calc R . .
H39B H 0.2530 1.1811 0.2755 0.030 Uiso 1 1 calc R . .
C40 C 0.1895(5) 1.1199(5) 0.1923(5) 0.0327(15) Uani 1 1 d U . .
H40A H 0.2329 1.1250 0.1493 0.049 Uiso 1 1 calc R . .
H40B H 0.1408 1.1649 0.1864 0.049 Uiso 1 1 calc R . .
H40C H 0.1666 1.0662 0.1893 0.049 Uiso 1 1 calc R . .
C41 C 0.9341(4) 0.7229(4) 0.0494(4) 0.0116(9) Uani 1 1 d U . .
H41A H 0.9959 0.6981 0.0580 0.014 Uiso 1 1 calc R . .
H41B H 0.9232 0.7267 -0.0092 0.014 Uiso 1 1 calc R . .
C42 C 0.8713(4) 0.6677(4) 0.0900(4) 0.0112(8) Uani 1 1 d U . .
H42A H 0.8097 0.6886 0.0757 0.013 Uiso 1 1 calc R . .
H42B H 0.8844 0.6102 0.0710 0.013 Uiso 1 1 calc R . .
C43 C 0.8411(4) 0.8588(4) 0.0482(4) 0.0126(9) Uani 1 1 d U . .
H43A H 0.8017 0.8225 0.0237 0.015 Uiso 1 1 calc R . .
H43B H 0.8597 0.8972 0.0059 0.015 Uiso 1 1 calc R . .
C44 C 0.7932(4) 0.9074(4) 0.1144(4) 0.0111(8) Uani 1 1 d U . .
H44A H 0.8287 0.9502 0.1331 0.013 Uiso 1 1 calc R . .
H44B H 0.7358 0.9353 0.0951 0.013 Uiso 1 1 calc R . .
C45 C 1.0002(5) 0.8507(4) 0.0742(4) 0.0188(11) Uani 1 1 d U . .
H45A H 1.0465 0.8221 0.1098 0.023 Uiso 1 1 calc R . .
H45B H 0.9856 0.9079 0.0936 0.023 Uiso 1 1 calc R . .
C46 C 1.0381(5) 0.8560(4) -0.0087(4) 0.0211(10) Uani 1 1 d U . .
H46A H 0.9906 0.8778 -0.0464 0.025 Uiso 1 1 calc R . .
H46B H 1.0619 0.7996 -0.0255 0.025 Uiso 1 1 calc R . .
C47 C 1.1119(5) 0.9126(5) -0.0134(5) 0.0234(10) Uani 1 1 d U . .
H47A H 1.1326 0.9163 -0.0698 0.028 Uiso 1 1 calc R . .
H47B H 1.0876 0.9692 0.0026 0.028 Uiso 1 1 calc R . .
C48 C 1.1904(5) 0.8820(5) 0.0397(5) 0.0327(14) Uani 1 1 d U . .
H48A H 1.1758 0.8953 0.0957 0.049 Uiso 1 1 calc R . .
H48B H 1.2415 0.9093 0.0225 0.049 Uiso 1 1 calc R . .
H48C H 1.2045 0.8217 0.0352 0.049 Uiso 1 1 calc R . .
C49 C 1.1451(4) 0.6684(4) 0.2919(4) 0.0146(10) Uani 1 1 d U . .
H49A H 1.1804 0.6624 0.2418 0.017 Uiso 1 1 calc R . .
H49B H 1.1856 0.6763 0.3363 0.017 Uiso 1 1 calc R . .
C50 C 1.0772(4) 0.7446(4) 0.2837(4) 0.0145(9) Uani 1 1 d U . .
H50A H 1.0514 0.7596 0.3368 0.017 Uiso 1 1 calc R . .
H50B H 1.1051 0.7923 0.2613 0.017 Uiso 1 1 calc R . .
C51 C 1.0621(4) 0.5919(4) 0.3891(4) 0.0157(10) Uani 1 1 d U . .
H51A H 1.0537 0.6494 0.4087 0.019 Uiso 1 1 calc R . .
H51B H 1.1017 0.5574 0.4269 0.019 Uiso 1 1 calc R . .
C52 C 0.9730(4) 0.5581(4) 0.3872(4) 0.0145(9) Uani 1 1 d U . .
H52A H 0.9817 0.4971 0.3808 0.017 Uiso 1 1 calc R . .
H52B H 0.9401 0.5703 0.4379 0.017 Uiso 1 1 calc R . .
C53 C 1.1747(5) 0.5202(4) 0.2990(5) 0.0234(12) Uani 1 1 d U . .
H53A H 1.2216 0.5254 0.3385 0.028 Uiso 1 1 calc R . .
H53B H 1.2012 0.5240 0.2447 0.028 Uiso 1 1 calc R . .
C54 C 1.1440(5) 0.4352(4) 0.3105(5) 0.0260(11) Uani 1 1 d U . .
H54A H 1.0958 0.4296 0.2724 0.031 Uiso 1 1 calc R . .
H54B H 1.1207 0.4291 0.3657 0.031 Uiso 1 1 calc R . .
C55 C 1.2204(5) 0.3671(4) 0.2962(5) 0.0294(11) Uani 1 1 d U . .
H55A H 1.2699 0.3772 0.3311 0.035 Uiso 1 1 calc R . .
H55B H 1.2013 0.3132 0.3136 0.035 Uiso 1 1 calc R . .
C56 C 1.2538(6) 0.3596(5) 0.2136(6) 0.0386(16) Uani 1 1 d U . .
H56A H 1.2052 0.3523 0.1776 0.058 Uiso 1 1 calc R . .
H56B H 1.2990 0.3113 0.2106 0.058 Uiso 1 1 calc R . .
H56C H 1.2796 0.4100 0.1975 0.058 Uiso 1 1 calc R . .
C57 C 0.5465(6) 0.7561(5) 0.5104(5) 0.0314(13) Uani 1 1 d U . .
H57A H 0.4838 0.7539 0.5248 0.038 Uiso 1 1 calc R . .
H57B H 0.5507 0.8103 0.4826 0.038 Uiso 1 1 calc R . .
C58 C 0.5985(6) 0.7522(5) 0.5853(5) 0.0335(15) Uani 1 1 d U . .
H58A H 0.5894 0.7018 0.6165 0.050 Uiso 1 1 calc R . .
H58B H 0.5793 0.8012 0.6171 0.050 Uiso 1 1 calc R . .
H58C H 0.6613 0.7511 0.5718 0.050 Uiso 1 1 calc R . .
C59 C 0.9496(6) 0.7905(6) 0.5078(5) 0.0408(15) Uani 1 1 d U . .
H59A H 0.9210 0.8473 0.5188 0.049 Uiso 1 1 calc R . .
H59B H 1.0060 0.7959 0.4795 0.049 Uiso 1 1 calc R . .
C60 C 0.9689(6) 0.7446(6) 0.5861(5) 0.0416(17) Uani 1 1 d U . .
H60A H 0.9135 0.7319 0.6110 0.062 Uiso 1 1 calc R . .
H60B H 0.9985 0.7792 0.6219 0.062 Uiso 1 1 calc R . .
H60C H 1.0072 0.6928 0.5766 0.062 Uiso 1 1 calc R . .
C61 C 0.7793(7) 0.2976(7) 0.4836(6) 0.0529(17) Uani 1 1 d U . .
H61A H 0.8335 0.2711 0.5105 0.063 Uiso 1 1 calc R . .
H61B H 0.7968 0.3390 0.4437 0.063 Uiso 1 1 calc R . .
C62 C 0.7384(7) 0.2344(7) 0.4422(6) 0.057(2) Uani 1 1 d U . .
H62A H 0.7318 0.1876 0.4794 0.086 Uiso 1 1 calc R . .
H62B H 0.7756 0.2149 0.3966 0.086 Uiso 1 1 calc R . .
H62C H 0.6802 0.2583 0.4227 0.086 Uiso 1 1 calc R . .
N1 N 0.5449(4) 0.7048(3) 0.0800(3) 0.0115(12) Uani 1 1 d . . .
N2 N 0.3602(4) 0.9060(3) 0.3156(3) 0.0129(12) Uani 1 1 d . . .
N3 N 0.9202(4) 0.8072(3) 0.0833(3) 0.0129(12) Uani 1 1 d . . .
N4 N 1.1037(4) 0.5915(3) 0.3081(3) 0.0134(12) Uani 1 1 d . . .
N5 N 0.3857(4) 0.9162(3) 0.1396(3) 0.0145(12) Uani 1 1 d . . .
N6 N 0.3735(4) 0.9773(4) 0.0977(3) 0.0145(12) Uani 1 1 d . . .
N7 N 0.3591(5) 1.0356(4) 0.0547(4) 0.0294(16) Uani 1 1 d . . .
N8 N 1.0823(4) 0.5859(3) 0.1312(3) 0.0160(13) Uani 1 1 d . . .
N9 N 1.0955(4) 0.5238(4) 0.0934(4) 0.0202(14) Uani 1 1 d . . .
N10 N 1.1116(5) 0.4665(5) 0.0563(5) 0.043(2) Uani 1 1 d . . .
N11 N 0.7620(4) 0.5455(4) 0.4515(3) 0.0163(13) Uani 1 1 d . . .
N12 N 0.7174(4) 0.9090(4) 0.4648(4) 0.0254(15) Uani 1 1 d . . .
O1 O 0.6446(3) 0.7308(3) 0.3067(3) 0.0119(10) Uani 1 1 d . . .
H1 H 0.5997 0.7265 0.3415 0.014 Uiso 1 1 d R . .
O2 O 0.8205(3) 0.7560(3) 0.3049(2) 0.0095(9) Uani 1 1 d . . .
H2 H 0.8347 0.7516 0.3560 0.011 Uiso 1 1 d RD . .
O3 O 0.6466(3) 0.5498(3) 0.3110(3) 0.0191(8) Uani 1 1 d U . .
O4 O 0.5252(3) 0.6074(3) 0.2471(3) 0.0187(8) Uani 1 1 d U . .
O5 O 0.8179(3) 0.5021(3) 0.2137(3) 0.0173(8) Uani 1 1 d U . .
O6 O 0.9634(3) 0.4886(3) 0.1952(3) 0.0172(8) Uani 1 1 d U . .
O7 O 0.6508(3) 0.9948(3) 0.2290(3) 0.0164(8) Uani 1 1 d U . .
O8 O 0.5070(3) 1.0092(3) 0.2005(3) 0.0143(8) Uani 1 1 d U . .
O9 O 0.8187(3) 0.9359(3) 0.3221(3) 0.0152(8) Uani 1 1 d U . .
O10 O 0.9403(3) 0.8860(3) 0.2531(3) 0.0148(8) Uani 1 1 d U . .
O11 O 0.6853(3) 0.6529(3) 0.1735(3) 0.0117(8) Uani 1 1 d U . .
O12 O 0.5836(3) 0.8336(3) 0.1796(2) 0.0109(8) Uani 1 1 d U . .
O13 O 0.4582(3) 0.7731(3) 0.2447(3) 0.0126(8) Uani 1 1 d U . .
O14 O 0.5386(3) 0.8968(3) 0.3294(2) 0.0125(8) Uani 1 1 d U . .
O15 O 0.7803(3) 0.8497(3) 0.1779(3) 0.0107(8) Uani 1 1 d U . .
O16 O 0.8813(3) 0.6681(3) 0.1750(3) 0.0105(8) Uani 1 1 d U . .
O17 O 1.0110(3) 0.7246(3) 0.2315(3) 0.0131(8) Uani 1 1 d U . .
O18 O 0.9249(3) 0.5976(3) 0.3208(3) 0.0129(8) Uani 1 1 d U . .
O19 O 0.7507(3) 0.6248(3) 0.4351(3) 0.0218(11) Uani 1 1 d . . .
O20 O 0.7957(3) 0.5007(3) 0.3976(3) 0.0173(11) Uani 1 1 d . . .
O21 O 0.7403(4) 0.5190(4) 0.5172(3) 0.0320(14) Uani 1 1 d . . .
O22 O 0.7232(3) 0.8349(3) 0.4384(3) 0.0206(11) Uani 1 1 d . . .
O23 O 0.6770(3) 0.9644(3) 0.4211(3) 0.0244(12) Uani 1 1 d . . .
O24 O 0.7506(4) 0.9230(4) 0.5287(3) 0.0405(16) Uani 1 1 d . . .
O25 O 0.5732(4) 0.6923(3) 0.4567(3) 0.0315(12) Uani 1 1 d U . .
H25 H 0.6201 0.6671 0.4722 0.038 Uiso 1 1 d R . .
O26 O 0.8967(4) 0.7533(4) 0.4590(3) 0.0434(14) Uani 1 1 d U . .
H26 H 0.8503 0.7474 0.4825 0.052 Uiso 1 1 d RD . .
O27 O 0.7223(4) 0.3389(4) 0.5418(4) 0.0485(15) Uani 1 1 d U . .
H27 H 0.7272 0.3902 0.5345 0.058 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O5 2.331(5) . ?
Eu1 O11 2.346(4) . ?
Eu1 O18 2.362(4) . ?
Eu1 O3 2.397(5) . ?
Eu1 O2 2.418(4) . ?
Eu1 O19 2.488(5) . ?
Eu1 O1 2.523(4) . ?
Eu1 O20 2.632(5) . ?
Eu1 O16 2.634(4) . ?
Eu1 N11 2.978(6) . ?
Eu1 Fe1 3.4728(10) . ?
Eu1 Fe4 3.5136(11) . ?
Eu1 H2 2.7104 . ?
Eu2 O7 2.325(5) . ?
Eu2 O15 2.369(4) . ?
Eu2 O14 2.390(4) . ?
Eu2 O9 2.401(5) . ?
Eu2 O1 2.419(4) . ?
Eu2 O22 2.472(5) . ?
Eu2 O2 2.515(4) . ?
Eu2 O23 2.645(5) . ?
Eu2 O12 2.658(4) . ?
Eu2 N12 2.964(6) . ?
Eu2 Fe3 3.4742(10) . ?
Eu2 Fe2 3.5028(10) . ?
Fe1 O11 1.976(4) . ?
Fe1 O13 1.979(4) . ?
Fe1 O4 1.981(5) . ?
Fe1 O1 1.984(4) . ?
Fe1 O12 2.070(4) . ?
Fe1 N1 2.255(5) . ?
Fe2 O14 1.962(4) . ?
Fe2 N5 2.002(5) . ?
Fe2 O13 2.009(4) . ?
Fe2 O12 2.037(4) . ?
Fe2 O8 2.043(5) . ?
Fe2 N2 2.217(5) . ?
Fe3 O15 1.964(4) . ?
Fe3 O2 1.967(4) . ?
Fe3 O17 1.988(4) . ?
Fe3 O10 1.995(5) . ?
Fe3 O16 2.056(4) . ?
Fe3 N3 2.209(6) . ?
Fe4 O18 1.963(4) . ?
Fe4 N8 2.006(6) . ?
Fe4 O17 2.023(4) . ?
Fe4 O6 2.039(5) . ?
Fe4 O16 2.058(4) . ?
Fe4 N4 2.201(6) . ?
C1 O3 1.255(8) . ?
C1 O4 1.284(8) . ?
C1 C2 1.513(10) . ?
C2 C3 1.486(11) . ?
C2 C5 1.489(12) . ?
C2 C4 1.515(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O5 1.247(7) . ?
C6 O6 1.272(8) . ?
C6 C7 1.517(10) . ?
C7 C8 1.500(11) . ?
C7 C10 1.510(10) . ?
C7 C9 1.591(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 O8 1.253(8) . ?
C13 O7 1.273(8) . ?
C13 C14 1.539(9) . ?
C14 C17 1.522(9) . ?
C14 C15 1.522(10) . ?
C14 C16 1.524(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O9 1.252(8) . ?
C18 O10 1.287(7) . ?
C18 C19 1.530(9) . ?
C19 C21 1.495(11) . ?
C19 C20 1.511(10) . ?
C19 C22 1.556(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 C26 1.492(9) . ?
C25 N1 1.495(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O11 1.421(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N1 1.495(8) . ?
C27 C28 1.519(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O12 1.435(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N1 1.486(9) . ?
C29 C30 1.520(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.552(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.492(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N2 1.480(8) . ?
C33 C34 1.524(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O13 1.420(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N2 1.491(8) . ?
C35 C36 1.538(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O14 1.409(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N2 1.494(8) . ?
C37 C38 1.512(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.546(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.505(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N3 1.486(8) . ?
C41 C42 1.529(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O16 1.426(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N3 1.497(8) . ?
C43 C44 1.504(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O15 1.420(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N3 1.488(9) . ?
C45 C46 1.495(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.538(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.523(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N4 1.483(8) . ?
C49 C50 1.516(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O17 1.413(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N4 1.485(8) . ?
C51 C52 1.529(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O18 1.425(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N4 1.495(8) . ?
C53 C54 1.516(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.527(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.465(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O25 1.407(9) . ?
C57 C58 1.481(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O26 1.356(10) . ?
C59 C60 1.496(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O27 1.422(11) . ?
C61 C62 1.457(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N5 N6 1.192(8) . ?
N6 N7 1.171(8) . ?
N8 N9 1.198(8) . ?
N9 N10 1.132(8) . ?
N11 O21 1.222(7) . ?
N11 O20 1.239(7) . ?
N11 O19 1.298(7) . ?
N12 O24 1.223(8) . ?
N12 O23 1.246(8) . ?
N12 O22 1.284(8) . ?
O1 H1 0.9001 . ?
O2 H2 0.8803 . ?
O25 H25 0.8199 . ?
O26 H26 0.8200 . ?
O27 H27 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Eu1 O11 81.13(16) . . ?
O5 Eu1 O18 79.93(16) . . ?
O11 Eu1 O18 139.16(15) . . ?
O5 Eu1 O3 81.65(16) . . ?
O11 Eu1 O3 75.18(16) . . ?
O18 Eu1 O3 136.27(15) . . ?
O5 Eu1 O2 137.97(16) . . ?
O11 Eu1 O2 98.27(14) . . ?
O18 Eu1 O2 73.50(15) . . ?
O3 Eu1 O2 139.25(15) . . ?
O5 Eu1 O19 126.04(17) . . ?
O11 Eu1 O19 135.68(16) . . ?
O18 Eu1 O19 84.01(15) . . ?
O3 Eu1 O19 75.56(17) . . ?
O2 Eu1 O19 83.17(15) . . ?
O5 Eu1 O1 141.55(15) . . ?
O11 Eu1 O1 64.86(14) . . ?
O18 Eu1 O1 137.88(15) . . ?
O3 Eu1 O1 73.06(15) . . ?
O2 Eu1 O1 68.04(13) . . ?
O19 Eu1 O1 75.18(15) . . ?
O5 Eu1 O20 76.42(16) . . ?
O11 Eu1 O20 136.96(15) . . ?
O18 Eu1 O20 71.62(15) . . ?
O3 Eu1 O20 65.62(15) . . ?
O2 Eu1 O20 122.85(14) . . ?
O19 Eu1 O20 49.64(15) . . ?
O1 Eu1 O20 116.44(14) . . ?
O5 Eu1 O16 74.67(15) . . ?
O11 Eu1 O16 74.83(14) . . ?
O18 Eu1 O16 65.39(14) . . ?
O3 Eu1 O16 144.10(15) . . ?
O2 Eu1 O16 64.89(13) . . ?
O19 Eu1 O16 140.33(16) . . ?
O1 Eu1 O16 110.60(14) . . ?
O20 Eu1 O16 131.32(14) . . ?
O5 Eu1 N11 100.63(17) . . ?
O11 Eu1 N11 139.50(15) . . ?
O18 Eu1 N11 79.73(15) . . ?
O3 Eu1 N11 65.24(16) . . ?
O2 Eu1 N11 105.84(15) . . ?
O19 Eu1 N11 25.52(16) . . ?
O1 Eu1 N11 94.59(15) . . ?
O20 Eu1 N11 24.54(14) . . ?
O16 Eu1 N11 145.12(14) . . ?
O5 Eu1 Fe1 107.89(12) . . ?
O11 Eu1 Fe1 33.03(10) . . ?
O18 Eu1 Fe1 162.00(11) . . ?
O3 Eu1 Fe1 61.69(11) . . ?
O2 Eu1 Fe1 90.71(10) . . ?
O19 Eu1 Fe1 103.00(11) . . ?
O1 Eu1 Fe1 34.22(10) . . ?
O20 Eu1 Fe1 125.52(10) . . ?
O16 Eu1 Fe1 100.40(10) . . ?
N11 Eu1 Fe1 113.64(11) . . ?
O5 Eu1 Fe4 65.93(12) . . ?
O11 Eu1 Fe4 107.17(11) . . ?
O18 Eu1 Fe4 32.03(10) . . ?
O3 Eu1 Fe4 146.26(11) . . ?
O2 Eu1 Fe4 74.43(10) . . ?
O19 Eu1 Fe4 115.67(12) . . ?
O1 Eu1 Fe4 139.39(10) . . ?
O20 Eu1 Fe4 96.50(10) . . ?
O16 Eu1 Fe4 35.61(10) . . ?
N11 Eu1 Fe4 110.37(11) . . ?
Fe1 Eu1 Fe4 135.88(2) . . ?
O5 Eu1 H2 143.0 . . ?
O11 Eu1 H2 115.5 . . ?
O18 Eu1 H2 65.9 . . ?
O3 Eu1 H2 133.2 . . ?
O2 Eu1 H2 18.7 . . ?
O19 Eu1 H2 66.0 . . ?
O1 Eu1 H2 72.2 . . ?
O20 Eu1 H2 104.4 . . ?
O16 Eu1 H2 78.3 . . ?
N11 Eu1 H2 87.5 . . ?
Fe1 Eu1 H2 101.4 . . ?
Fe4 Eu1 H2 77.3 . . ?
O7 Eu2 O15 80.05(15) . . ?
O7 Eu2 O14 77.53(15) . . ?
O15 Eu2 O14 138.40(14) . . ?
O7 Eu2 O9 80.31(16) . . ?
O15 Eu2 O9 75.24(15) . . ?
O14 Eu2 O9 133.39(15) . . ?
O7 Eu2 O1 139.40(16) . . ?
O15 Eu2 O1 98.98(15) . . ?
O14 Eu2 O1 77.12(15) . . ?
O9 Eu2 O1 139.21(15) . . ?
O7 Eu2 O22 130.52(16) . . ?
O15 Eu2 O22 131.90(15) . . ?
O14 Eu2 O22 88.75(15) . . ?
O9 Eu2 O22 75.51(16) . . ?
O1 Eu2 O22 79.86(16) . . ?
O7 Eu2 O2 139.74(15) . . ?
O15 Eu2 O2 64.31(14) . . ?
O14 Eu2 O2 142.16(14) . . ?
O9 Eu2 O2 73.28(14) . . ?
O1 Eu2 O2 68.17(14) . . ?
O22 Eu2 O2 71.14(14) . . ?
O7 Eu2 O23 81.27(16) . . ?
O15 Eu2 O23 138.02(16) . . ?
O14 Eu2 O23 71.68(15) . . ?
O9 Eu2 O23 64.73(15) . . ?
O1 Eu2 O23 119.28(16) . . ?
O22 Eu2 O23 49.41(16) . . ?
O2 Eu2 O23 112.64(14) . . ?
O7 Eu2 O12 75.41(15) . . ?
O15 Eu2 O12 74.32(14) . . ?
O14 Eu2 O12 66.36(14) . . ?
O9 Eu2 O12 143.71(14) . . ?
O1 Eu2 O12 65.53(14) . . ?
O22 Eu2 O12 140.59(15) . . ?
O2 Eu2 O12 109.82(13) . . ?
O23 Eu2 O12 135.28(14) . . ?
O7 Eu2 N12 105.28(18) . . ?
O15 Eu2 N12 136.62(16) . . ?
O14 Eu2 N12 83.38(15) . . ?
O9 Eu2 N12 63.78(17) . . ?
O1 Eu2 N12 102.69(17) . . ?
O22 Eu2 N12 25.30(17) . . ?
O2 Eu2 N12 89.80(15) . . ?
O23 Eu2 N12 24.84(16) . . ?
O12 Eu2 N12 149.06(15) . . ?
O7 Eu2 Fe3 106.55(11) . . ?
O15 Eu2 Fe3 32.86(10) . . ?
O14 Eu2 Fe3 164.32(11) . . ?
O9 Eu2 Fe3 62.11(10) . . ?
O1 Eu2 Fe3 90.92(10) . . ?
O22 Eu2 Fe3 99.20(11) . . ?
O2 Eu2 Fe3 33.76(9) . . ?
O23 Eu2 Fe3 123.63(11) . . ?
O12 Eu2 Fe3 99.60(9) . . ?
N12 Eu2 Fe3 109.44(12) . . ?
O7 Eu2 Fe2 66.49(12) . . ?
O15 Eu2 Fe2 106.11(11) . . ?
O14 Eu2 Fe2 32.43(10) . . ?
O9 Eu2 Fe2 145.63(11) . . ?
O1 Eu2 Fe2 75.12(10) . . ?
O22 Eu2 Fe2 119.50(12) . . ?
O2 Eu2 Fe2 139.26(10) . . ?
O23 Eu2 Fe2 100.20(11) . . ?
O12 Eu2 Fe2 35.36(9) . . ?
N12 Eu2 Fe2 115.55(12) . . ?
Fe3 Eu2 Fe2 134.75(2) . . ?
O11 Fe1 O13 176.53(19) . . ?
O11 Fe1 O4 93.80(19) . . ?
O13 Fe1 O4 88.22(19) . . ?
O11 Fe1 O1 82.68(18) . . ?
O13 Fe1 O1 99.71(18) . . ?
O4 Fe1 O1 100.98(19) . . ?
O11 Fe1 O12 102.21(18) . . ?
O13 Fe1 O12 75.58(18) . . ?
O4 Fe1 O12 163.39(19) . . ?
O1 Fe1 O12 85.60(17) . . ?
O11 Fe1 N1 78.96(19) . . ?
O13 Fe1 N1 97.99(19) . . ?
O4 Fe1 N1 97.5(2) . . ?
O1 Fe1 N1 154.7(2) . . ?
O12 Fe1 N1 81.45(18) . . ?
O11 Fe1 Eu1 40.35(13) . . ?
O13 Fe1 Eu1 142.75(14) . . ?
O4 Fe1 Eu1 86.59(14) . . ?
O1 Fe1 Eu1 45.66(12) . . ?
O12 Fe1 Eu1 108.49(13) . . ?
N1 Fe1 Eu1 119.26(14) . . ?
O11 Fe1 Eu2 89.25(13) . . ?
O13 Fe1 Eu2 91.06(13) . . ?
O4 Fe1 Eu2 139.19(15) . . ?
O1 Fe1 Eu2 39.10(13) . . ?
O12 Fe1 Eu2 46.69(12) . . ?
N1 Fe1 Eu2 122.95(15) . . ?
Eu1 Fe1 Eu2 69.96(2) . . ?
O14 Fe2 N5 165.3(2) . . ?
O14 Fe2 O13 93.07(19) . . ?
N5 Fe2 O13 95.8(2) . . ?
O14 Fe2 O12 87.74(18) . . ?
N5 Fe2 O12 105.8(2) . . ?
O13 Fe2 O12 75.66(18) . . ?
O14 Fe2 O8 88.01(19) . . ?
N5 Fe2 O8 85.5(2) . . ?
O13 Fe2 O8 169.03(19) . . ?
O12 Fe2 O8 93.49(18) . . ?
O14 Fe2 N2 81.02(19) . . ?
N5 Fe2 N2 88.8(2) . . ?
O13 Fe2 N2 81.26(19) . . ?
O12 Fe2 N2 153.71(19) . . ?
O8 Fe2 N2 109.68(19) . . ?
O14 Fe2 Eu2 40.78(13) . . ?
N5 Fe2 Eu2 149.39(17) . . ?
O13 Fe2 Eu2 93.68(13) . . ?
O12 Fe2 Eu2 49.04(12) . . ?
O8 Fe2 Eu2 80.03(13) . . ?
N2 Fe2 Eu2 121.45(14) . . ?
O15 Fe3 O2 82.91(17) . . ?
O15 Fe3 O17 172.08(19) . . ?
O2 Fe3 O17 104.77(18) . . ?
O15 Fe3 O10 93.66(18) . . ?
O2 Fe3 O10 100.90(18) . . ?
O17 Fe3 O10 86.86(19) . . ?
O15 Fe3 O16 103.38(18) . . ?
O2 Fe3 O16 84.92(17) . . ?
O17 Fe3 O16 75.78(18) . . ?
O10 Fe3 O16 162.59(19) . . ?
O15 Fe3 N3 79.47(19) . . ?
O2 Fe3 N3 155.12(19) . . ?
O17 Fe3 N3 92.63(19) . . ?
O10 Fe3 N3 97.6(2) . . ?
O16 Fe3 N3 82.26(19) . . ?
O15 Fe3 Eu2 40.90(12) . . ?
O2 Fe3 Eu2 45.28(12) . . ?
O17 Fe3 Eu2 146.97(13) . . ?
O10 Fe3 Eu2 86.57(13) . . ?
O16 Fe3 Eu2 108.62(13) . . ?
N3 Fe3 Eu2 120.33(14) . . ?
O15 Fe3 Eu1 89.95(13) . . ?
O2 Fe3 Eu1 39.06(12) . . ?
O17 Fe3 Eu1 94.85(14) . . ?
O10 Fe3 Eu1 138.93(14) . . ?
O16 Fe3 Eu1 46.08(12) . . ?
N3 Fe3 Eu1 123.19(15) . . ?
Eu2 Fe3 Eu1 70.01(2) . . ?
O18 Fe4 N8 166.8(2) . . ?
O18 Fe4 O17 94.94(18) . . ?
N8 Fe4 O17 93.5(2) . . ?
O18 Fe4 O6 88.37(19) . . ?
N8 Fe4 O6 85.1(2) . . ?
O17 Fe4 O6 169.72(19) . . ?
O18 Fe4 O16 84.66(17) . . ?
N8 Fe4 O16 107.4(2) . . ?
O17 Fe4 O16 74.99(17) . . ?
O6 Fe4 O16 95.69(18) . . ?
O18 Fe4 N4 81.58(19) . . ?
N8 Fe4 N4 89.8(2) . . ?
O17 Fe4 N4 80.28(19) . . ?
O6 Fe4 N4 109.9(2) . . ?
O16 Fe4 N4 150.45(18) . . ?
O18 Fe4 Eu1 39.67(13) . . ?
N8 Fe4 Eu1 148.67(18) . . ?
O17 Fe4 Eu1 96.93(13) . . ?
O6 Fe4 Eu1 79.44(13) . . ?
O16 Fe4 Eu1 48.17(12) . . ?
N4 Fe4 Eu1 121.04(15) . . ?
O3 C1 O4 123.5(7) . . ?
O3 C1 C2 119.0(6) . . ?
O4 C1 C2 117.4(6) . . ?
C3 C2 C5 112.3(8) . . ?
C3 C2 C1 111.0(6) . . ?
C5 C2 C1 110.4(7) . . ?
C3 C2 C4 109.1(8) . . ?
C5 C2 C4 108.9(7) . . ?
C1 C2 C4 104.9(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C6 O6 124.0(6) . . ?
O5 C6 C7 117.9(7) . . ?
O6 C6 C7 118.1(6) . . ?
C8 C7 C10 111.2(6) . . ?
C8 C7 C6 108.3(6) . . ?
C10 C7 C6 112.9(6) . . ?
C8 C7 C9 111.7(7) . . ?
C10 C7 C9 107.3(6) . . ?
C6 C7 C9 105.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C13 O7 124.4(6) . . ?
O8 C13 C14 119.0(6) . . ?
O7 C13 C14 116.5(6) . . ?
C17 C14 C15 111.4(6) . . ?
C17 C14 C16 109.3(6) . . ?
C15 C14 C16 110.3(6) . . ?
C17 C14 C13 111.0(6) . . ?
C15 C14 C13 106.1(6) . . ?
C16 C14 C13 108.6(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 O10 124.8(6) . . ?
O9 C18 C19 118.7(6) . . ?
O10 C18 C19 116.5(6) . . ?
C21 C19 C20 111.6(7) . . ?
C21 C19 C18 107.0(6) . . ?
C20 C19 C18 111.3(6) . . ?
C21 C19 C22 110.4(6) . . ?
C20 C19 C22 107.6(6) . . ?
C18 C19 C22 109.1(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C25 N1 109.3(5) . . ?
C26 C25 H25A 109.8 . . ?
N1 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
N1 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
O11 C26 C25 105.9(5) . . ?
O11 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 . . ?
O11 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
N1 C27 C28 110.7(5) . . ?
N1 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
O12 C28 C27 109.8(5) . . ?
O12 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
O12 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N1 C29 C30 116.3(6) . . ?
N1 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
N1 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 109.5(6) . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 113.8(7) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 111.6(5) . . ?
N2 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
N2 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
O13 C34 C33 107.4(5) . . ?
O13 C34 H34A 110.2 . . ?
C33 C34 H34A 110.2 . . ?
O13 C34 H34B 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
N2 C35 C36 110.3(5) . . ?
N2 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
N2 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
O14 C36 C35 107.1(5) . . ?
O14 C36 H36A 110.3 . . ?
C35 C36 H36A 110.3 . . ?
O14 C36 H36B 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
N2 C37 C38 114.3(6) . . ?
N2 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
N2 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 112.4(6) . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 115.6(6) . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 109.7(5) . . ?
N3 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
N3 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O16 C42 C41 109.9(5) . . ?
O16 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
O16 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
N3 C43 C44 108.3(5) . . ?
N3 C43 H43A 110.0 . . ?
C44 C43 H43A 110.0 . . ?
N3 C43 H43B 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O15 C44 C43 106.9(5) . . ?
O15 C44 H44A 110.3 . . ?
C43 C44 H44A 110.3 . . ?
O15 C44 H44B 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
N3 C45 C46 116.5(6) . . ?
N3 C45 H45A 108.2 . . ?
C46 C45 H45A 108.2 . . ?
N3 C45 H45B 108.2 . . ?
C46 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 C47 112.1(6) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 113.3(6) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
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 . . ?
N4 C49 C50 112.2(5) . . ?
N4 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
N4 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
O17 C50 C49 107.3(5) . . ?
O17 C50 H50A 110.3 . . ?
C49 C50 H50A 110.3 . . ?
O17 C50 H50B 110.3 . . ?
C49 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
N4 C51 C52 111.1(5) . . ?
N4 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N4 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
O18 C52 C51 107.6(5) . . ?
O18 C52 H52A 110.2 . . ?
C51 C52 H52A 110.2 . . ?
O18 C52 H52B 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
N4 C53 C54 114.5(6) . . ?
N4 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
N4 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 C55 110.2(6) . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 116.5(7) . . ?
C56 C55 H55A 108.2 . . ?
C54 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
C54 C55 H55B 108.2 . . ?
H55A C55 H55B 107.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O25 C57 C58 114.6(7) . . ?
O25 C57 H57A 108.6 . . ?
C58 C57 H57A 108.6 . . ?
O25 C57 H57B 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
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 . . ?
O26 C59 C60 113.7(8) . . ?
O26 C59 H59A 108.8 . . ?
C60 C59 H59A 108.8 . . ?
O26 C59 H59B 108.8 . . ?
C60 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O27 C61 C62 112.5(9) . . ?
O27 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
O27 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C29 N1 C25 108.4(5) . . ?
C29 N1 C27 111.4(5) . . ?
C25 N1 C27 110.2(5) . . ?
C29 N1 Fe1 116.9(4) . . ?
C25 N1 Fe1 105.3(4) . . ?
C27 N1 Fe1 104.3(3) . . ?
C33 N2 C35 110.9(5) . . ?
C33 N2 C37 107.6(5) . . ?
C35 N2 C37 111.8(5) . . ?
C33 N2 Fe2 103.3(4) . . ?
C35 N2 Fe2 105.7(4) . . ?
C37 N2 Fe2 117.2(4) . . ?
C41 N3 C45 111.7(5) . . ?
C41 N3 C43 112.0(5) . . ?
C45 N3 C43 111.0(5) . . ?
C41 N3 Fe3 105.0(4) . . ?
C45 N3 Fe3 109.7(4) . . ?
C43 N3 Fe3 107.3(4) . . ?
C49 N4 C51 111.1(5) . . ?
C49 N4 C53 106.8(5) . . ?
C51 N4 C53 112.2(6) . . ?
C49 N4 Fe4 102.7(4) . . ?
C51 N4 Fe4 106.1(4) . . ?
C53 N4 Fe4 117.5(4) . . ?
N6 N5 Fe2 127.0(5) . . ?
N7 N6 N5 177.0(7) . . ?
N9 N8 Fe4 124.7(5) . . ?
N10 N9 N8 176.6(8) . . ?
O21 N11 O20 123.7(6) . . ?
O21 N11 O19 120.2(6) . . ?
O20 N11 O19 116.1(5) . . ?
O21 N11 Eu1 167.8(5) . . ?
O20 N11 Eu1 61.9(3) . . ?
O19 N11 Eu1 55.7(3) . . ?
O24 N12 O23 123.1(7) . . ?
O24 N12 O22 121.0(7) . . ?
O23 N12 O22 115.9(6) . . ?
O24 N12 Eu2 163.3(5) . . ?
O23 N12 Eu2 63.1(3) . . ?
O22 N12 Eu2 55.4(3) . . ?
Fe1 O1 Eu2 109.76(19) . . ?
Fe1 O1 Eu1 100.12(17) . . ?
Eu2 O1 Eu1 110.54(17) . . ?
Fe1 O1 H1 93.1 . . ?
Eu2 O1 H1 114.6 . . ?
Eu1 O1 H1 124.8 . . ?
Fe3 O2 Eu1 110.11(17) . . ?
Fe3 O2 Eu2 100.95(16) . . ?
Eu1 O2 Eu2 110.83(17) . . ?
Fe3 O2 H2 128.9 . . ?
Eu1 O2 H2 99.8 . . ?
Eu2 O2 H2 105.9 . . ?
C1 O3 Eu1 142.8(5) . . ?
C1 O4 Fe1 124.0(5) . . ?
C6 O5 Eu1 135.3(5) . . ?
C6 O6 Fe4 130.2(4) . . ?
C13 O7 Eu2 136.2(5) . . ?
C13 O8 Fe2 130.5(4) . . ?
C18 O9 Eu2 141.7(4) . . ?
C18 O10 Fe3 123.4(4) . . ?
C26 O11 Fe1 111.8(4) . . ?
C26 O11 Eu1 129.1(4) . . ?
Fe1 O11 Eu1 106.62(18) . . ?
C28 O12 Fe2 116.8(4) . . ?
C28 O12 Fe1 111.4(4) . . ?
Fe2 O12 Fe1 101.7(2) . . ?
C28 O12 Eu2 128.3(4) . . ?
Fe2 O12 Eu2 95.59(15) . . ?
Fe1 O12 Eu2 98.79(16) . . ?
C34 O13 Fe1 128.5(4) . . ?
C34 O13 Fe2 115.9(4) . . ?
Fe1 O13 Fe2 106.0(2) . . ?
C36 O14 Fe2 110.9(4) . . ?
C36 O14 Eu2 134.7(4) . . ?
Fe2 O14 Eu2 106.79(18) . . ?
C44 O15 Fe3 111.7(4) . . ?
C44 O15 Eu2 129.5(4) . . ?
Fe3 O15 Eu2 106.24(18) . . ?
C42 O16 Fe3 110.5(4) . . ?
C42 O16 Fe4 116.8(4) . . ?
Fe3 O16 Fe4 101.30(19) . . ?
C42 O16 Eu1 128.1(4) . . ?
Fe3 O16 Eu1 99.70(16) . . ?
Fe4 O16 Eu1 96.22(16) . . ?
C50 O17 Fe3 128.2(4) . . ?
C50 O17 Fe4 117.9(4) . . ?
Fe3 O17 Fe4 105.0(2) . . ?
C52 O18 Fe4 114.2(4) . . ?
C52 O18 Eu1 134.2(4) . . ?
Fe4 O18 Eu1 108.30(18) . . ?
N11 O19 Eu1 98.8(4) . . ?
N11 O20 Eu1 93.6(4) . . ?
N12 O22 Eu2 99.3(4) . . ?
N12 O23 Eu2 92.1(4) . . ?
C57 O25 H25 108.7 . . ?
C59 O26 H26 109.5 . . ?
C61 O27 H27 105.1 . . ?

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
O1 H1 O25 0.90 2.03 2.800(7) 142.4 .
O2 H2 O26 0.88 1.97 2.827(6) 164.0 .
O2 H2 O22 0.88 2.47 2.901(6) 110.8 .
O25 H25 O19 0.82 2.12 2.820(7) 143.1 .
O26 H26 O22 0.82 2.37 2.833(7) 116.5 .
O27 H27 O21 0.85 2.13 2.983(9) 179.5 .

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.15
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.790
_refine_diff_density_rms         0.162
