# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_evsr53b
_database_code_depnum_ccdc_archive 'CCDC 2034413'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C64 H51 Fe4 Gd N10 O22, C5 H5 N, 3(C H4 O), H2 O
;
_chemical_formula_sum            'C72 H70 Fe4 Gd N11 O26'
_chemical_formula_weight         1886.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.21501(16)
_cell_length_b                   30.8930(3)
_cell_length_c                   38.1360(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17925.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    38340
_cell_measurement_theta_min      2.8540
_cell_measurement_theta_max      67.7220

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             7640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    10.413
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            268915
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         69.841
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16817
_reflns_number_gt                13731
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Partially occupied lattice methanol solvated were restrained (SADI) to 
 have a common C-O distance.  The water molecule bonded to Gd1 was restrained
 (DFIX) to target O-H and H...H distances.  Partially occupied lattice waters 
 were refined with use of ISOR restraints.  The water hydrogens were not placed 
 but are included as part of the overall chemical formula.  The lattice pyridine 
 solvates were restrained via FLAT and RIGU.  RIGU restraints were also employed
 on one -Shi ligand to maintain reasonable thermal displacements.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1387P)²+37.0393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16817
_refine_ls_number_parameters     1191
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2250
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.16789(3) 0.64630(2) 0.11537(2) 0.04270(15) Uani 1 1 d . . . . .
Fe2 Fe 0.06064(6) 0.70055(3) 0.03419(2) 0.0391(2) Uani 1 1 d . . . . .
Fe3 Fe 0.05261(7) 0.53227(3) 0.13143(2) 0.0432(2) Uani 1 1 d . . . . .
Fe4 Fe -0.02823(7) 0.68001(3) 0.15490(2) 0.0453(3) Uani 1 1 d . . . . .
Fe5 Fe 0.26940(6) 0.58409(3) 0.05086(2) 0.0397(2) Uani 1 1 d . . . . .
N1 N 0.1411(4) 0.64776(16) 0.02806(12) 0.0406(11) Uani 1 1 d . . . . .
N2 N -0.0189(3) 0.69647(17) 0.10299(13) 0.0435(11) Uani 1 1 d . . . . .
N3 N -0.0075(4) 0.58730(18) 0.14689(12) 0.0448(12) Uani 1 1 d . . . . .
N4 N 0.1913(3) 0.54746(17) 0.08369(12) 0.0404(11) Uani 1 1 d . . . . .
N5 N 0.1949(4) 0.76365(18) 0.03059(13) 0.0458(12) Uani 1 1 d . . . . .
H5N H 0.242371 0.778866 0.035350 0.055 Uiso 1 1 calc R U . . .
N6 N 0.1338(5) 0.6978(2) 0.18835(17) 0.0659(17) Uani 1 1 d . . . . .
H6N H 0.189873 0.702278 0.192745 0.079 Uiso 1 1 calc R U . . .
N7 N 0.3452(3) 0.5898(2) 0.12536(14) 0.0471(12) Uani 1 1 d . . . . .
H7N H 0.383216 0.568746 0.122094 0.057 Uiso 1 1 calc R U . . .
N8 N 0.3697(3) 0.62040(17) 0.02353(13) 0.0439(11) Uani 1 1 d . . . . .
N9 N -0.0171(3) 0.53349(16) 0.08095(12) 0.0416(11) Uani 1 1 d . . . . .
N10 N 0.1290(4) 0.52691(19) 0.17993(13) 0.0506(13) Uani 1 1 d . . . . .
O1 O -0.1199(3) 0.63340(15) 0.15755(10) 0.0477(10) Uani 1 1 d . . . . .
O2 O 0.0425(3) 0.62549(14) 0.14716(10) 0.0426(9) Uani 1 1 d . . . . .
O3 O -0.0429(3) 0.50076(15) 0.15159(11) 0.0494(10) Uani 1 1 d . . . . .
O4 O 0.1300(3) 0.48830(15) 0.10990(11) 0.0470(10) Uani 1 1 d . . . . .
O5 O 0.3321(3) 0.53175(14) 0.04195(11) 0.0461(10) Uani 1 1 d . . . . .
O7 O 0.0909(3) 0.74158(13) -0.00574(10) 0.0428(9) Uani 1 1 d . . . . .
O8 O 0.1573(3) 0.73720(15) 0.05503(10) 0.0479(10) Uani 1 1 d . . . . .
O9 O 0.3227(3) 0.80853(16) 0.00384(12) 0.0510(11) Uani 1 1 d . . . . .
H9 H 0.373682 0.818224 0.000704 0.076 Uiso 1 1 calc R U . . .
O10 O -0.1052(3) 0.72868(16) 0.15968(11) 0.0547(11) Uani 1 1 d . . . . .
O11 O -0.0434(3) 0.73200(14) 0.05188(10) 0.0453(10) Uani 1 1 d . . . . .
O12 O 0.0478(3) 0.67619(14) 0.08336(10) 0.0439(9) Uani 1 1 d . . . . .
O13 O 0.1419(3) 0.57082(14) 0.10831(10) 0.0418(9) Uani 1 1 d . . . . .
O14 O 0.1990(3) 0.58570(13) 0.00560(10) 0.0401(9) Uani 1 1 d . . . . .
O15 O -0.0132(3) 0.66993(13) -0.00053(10) 0.0428(9) Uani 1 1 d . . . . .
O16 O 0.1946(3) 0.63644(14) 0.05659(9) 0.0411(9) Uani 1 1 d . . . . .
O17 O 0.4321(5) 0.5271(2) 0.15683(15) 0.0805(18) Uani 1 1 d . . . . .
H17 H 0.435811 0.500116 0.159421 0.121 Uiso 1 1 calc R U . . .
O18 O 0.0013(4) 0.68107(18) 0.20659(11) 0.0609(13) Uani 1 1 d . . . . .
O19 O 0.1020(3) 0.70165(16) 0.15466(11) 0.0542(11) Uani 1 1 d . . . . .
O20 O 0.2616(3) 0.63073(17) 0.16171(11) 0.0518(11) Uani 1 1 d . . . . .
O21 O 0.3086(3) 0.61201(14) 0.09751(10) 0.0439(9) Uani 1 1 d . . . . .
O22 O 0.2516(5) 0.7099(2) 0.2379(2) 0.095(2) Uani 1 1 d . . . . .
H22 H 0.284648 0.727552 0.248214 0.143 Uiso 1 1 calc R U . . .
O23 O 0.2584(4) 0.70794(17) 0.10751(14) 0.0610(13) Uani 1 1 d D . . . .
H23A H 0.306(3) 0.716(2) 0.1200(17) 0.06(2) Uiso 1 1 d D . . . .
H23B H 0.244(5) 0.7314(15) 0.0942(18) 0.067 Uiso 1 1 d D U . . .
C1 C 0.1481(4) 0.6192(2) 0.00304(14) 0.0399(13) Uani 1 1 d . . . . .
C2 C 0.0967(4) 0.6271(2) -0.02967(14) 0.0398(12) Uani 1 1 d . . . . .
C3 C 0.0194(4) 0.6520(2) -0.02980(15) 0.0422(13) Uani 1 1 d . . . . .
C4 C -0.0257(5) 0.6570(2) -0.06165(16) 0.0496(15) Uani 1 1 d . . . . .
H4 H -0.078166 0.673732 -0.062222 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0046(5) 0.6383(2) -0.09201(16) 0.0537(17) Uani 1 1 d . . . . .
H5 H -0.027842 0.641524 -0.113133 0.064 Uiso 1 1 calc R U . . .
C6 C 0.0830(5) 0.6144(2) -0.09208(15) 0.0472(14) Uani 1 1 d . . . . .
H6 H 0.105058 0.602433 -0.113264 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1274(5) 0.6086(2) -0.06104(15) 0.0446(14) Uani 1 1 d . . . . .
H7 H 0.179703 0.591804 -0.060782 0.054 Uiso 1 1 calc R U . . .
C8 C -0.0630(5) 0.7255(2) 0.08449(15) 0.0469(14) Uani 1 1 d . . . . .
C9 C -0.1359(5) 0.7498(2) 0.10015(17) 0.0514(15) Uani 1 1 d . . . . .
C10 C -0.1534(5) 0.7506(2) 0.13661(18) 0.0546(17) Uani 1 1 d . . . . .
C11 C -0.2227(7) 0.7764(3) 0.1486(2) 0.083(3) Uani 1 1 d . . . . .
H11 H -0.233944 0.778521 0.172999 0.099 Uiso 1 1 calc R U . . .
C12 C -0.2748(8) 0.7990(4) 0.1253(2) 0.095(4) Uani 1 1 d . . . . .
H12 H -0.321645 0.816104 0.134121 0.114 Uiso 1 1 calc R U . . .
C13 C -0.2611(7) 0.7974(3) 0.0896(2) 0.086(3) Uani 1 1 d . . . . .
H13 H -0.299009 0.812094 0.073790 0.104 Uiso 1 1 calc R U . . .
C14 C -0.1895(6) 0.7735(3) 0.0776(2) 0.066(2) Uani 1 1 d . . . . .
H14 H -0.176780 0.773390 0.053234 0.079 Uiso 1 1 calc R U . . .
C15 C -0.0915(5) 0.5942(2) 0.15307(14) 0.0464(14) Uani 1 1 d . . . . .
C16 C -0.1519(4) 0.5574(2) 0.15479(15) 0.0448(14) Uani 1 1 d . . . . .
C17 C -0.1273(5) 0.5136(2) 0.15435(15) 0.0489(15) Uani 1 1 d . . . . .
C18 C -0.1920(5) 0.4817(3) 0.15766(16) 0.0546(17) Uani 1 1 d . . . . .
H18 H -0.175188 0.452074 0.157538 0.066 Uiso 1 1 calc R U . . .
C19 C -0.2804(5) 0.4924(3) 0.16114(18) 0.063(2) Uani 1 1 d . . . . .
H19 H -0.323492 0.470216 0.162944 0.076 Uiso 1 1 calc R U . . .
C20 C -0.3053(5) 0.5356(3) 0.16194(19) 0.0596(18) Uani 1 1 d . . . . .
H20 H -0.365434 0.543303 0.164616 0.072 Uiso 1 1 calc R U . . .
C21 C -0.2426(5) 0.5671(3) 0.15886(15) 0.0520(16) Uani 1 1 d . . . . .
H21 H -0.260322 0.596560 0.159455 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1825(4) 0.5051(2) 0.08690(16) 0.0438(14) Uani 1 1 d . . . . .
C23 C 0.2331(4) 0.4765(2) 0.06379(15) 0.0420(13) Uani 1 1 d . . . . .
C24 C 0.3040(4) 0.4906(2) 0.04277(16) 0.0449(14) Uani 1 1 d . . . . .
C25 C 0.3483(5) 0.4602(2) 0.02161(18) 0.0504(15) Uani 1 1 d . . . . .
H25 H 0.397222 0.469079 0.007915 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3210(5) 0.4177(2) 0.0207(2) 0.0588(18) Uani 1 1 d . . . . .
H26 H 0.350337 0.397745 0.005795 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2506(5) 0.4035(2) 0.0413(2) 0.0579(17) Uani 1 1 d . . . . .
H27 H 0.232323 0.374138 0.040585 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2081(5) 0.4329(2) 0.06285(18) 0.0511(15) Uani 1 1 d . . . . .
H28 H 0.161122 0.423260 0.077273 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3200(5) 0.6019(2) 0.15758(16) 0.0498(15) Uani 1 1 d . . . . .
C30 C 0.3625(5) 0.5826(3) 0.18903(19) 0.0593(18) Uani 1 1 d . . . . .
C31 C 0.4152(6) 0.5457(3) 0.1881(2) 0.069(2) Uani 1 1 d . . . . .
C32 C 0.4488(7) 0.5297(4) 0.2200(3) 0.085(3) Uani 1 1 d . . . . .
H32 H 0.484717 0.504558 0.220130 0.103 Uiso 1 1 calc R U . . .
C33 C 0.4300(6) 0.5502(4) 0.2507(2) 0.083(3) Uani 1 1 d . . . . .
H33 H 0.451708 0.538443 0.272040 0.099 Uiso 1 1 calc R U . . .
C34 C 0.3812(7) 0.5867(4) 0.2517(2) 0.082(3) Uani 1 1 d . . . . .
H34 H 0.370335 0.600752 0.273470 0.098 Uiso 1 1 calc R U . . .
C35 C 0.3471(6) 0.6037(3) 0.22083(18) 0.068(2) Uani 1 1 d . . . . .
H35 H 0.313354 0.629544 0.221352 0.082 Uiso 1 1 calc R U . . .
C36 C 0.1573(4) 0.7653(2) -0.00022(16) 0.0429(13) Uani 1 1 d . . . . .
C37 C 0.1922(4) 0.7947(2) -0.02743(17) 0.0487(15) Uani 1 1 d . . . . .
C38 C 0.2742(4) 0.8153(2) -0.02522(17) 0.0487(15) Uani 1 1 d . . . . .
C39 C 0.3027(5) 0.8409(3) -0.0529(2) 0.0604(18) Uani 1 1 d . . . . .
H39 H 0.358962 0.854204 -0.052006 0.072 Uiso 1 1 calc R U . . .
C40 C 0.2492(6) 0.8470(4) -0.0818(3) 0.085(3) Uani 1 1 d . . . . .
H40 H 0.269402 0.864665 -0.100529 0.102 Uiso 1 1 calc R U . . .
C41 C 0.1670(6) 0.8281(4) -0.0841(3) 0.098(4) Uani 1 1 d . . . . .
H41 H 0.130135 0.833211 -0.103800 0.117 Uiso 1 1 calc R U . . .
C42 C 0.1399(6) 0.8013(3) -0.0570(2) 0.072(2) Uani 1 1 d . . . . .
H42 H 0.084507 0.787251 -0.058511 0.086 Uiso 1 1 calc R U . . .
C43 C 0.0804(6) 0.6874(3) 0.21354(19) 0.063(2) Uani 1 1 d . . . . .
C44 C 0.1135(7) 0.6817(3) 0.2500(2) 0.077(2) Uani 1 1 d . . . . .
C45 C 0.1938(9) 0.6924(4) 0.2615(3) 0.093(3) Uani 1 1 d . . . . .
C46 C 0.2209(9) 0.6858(4) 0.2976(3) 0.104(3) Uani 1 1 d . . . . .
H46 H 0.278833 0.692451 0.305183 0.124 Uiso 1 1 calc R U . . .
C47 C 0.1594(12) 0.6697(5) 0.3199(4) 0.128(4) Uani 1 1 d . . . . .
H47 H 0.173971 0.666283 0.343971 0.154 Uiso 1 1 calc R U . . .
C48 C 0.0800(11) 0.6587(4) 0.3091(3) 0.115(4) Uani 1 1 d . . . . .
H48 H 0.038966 0.646623 0.325204 0.138 Uiso 1 1 calc R U . . .
C49 C 0.0569(9) 0.6646(3) 0.2748(2) 0.091(3) Uani 1 1 d . . . . .
H49 H -0.000642 0.656670 0.267630 0.109 Uiso 1 1 calc R U . . .
C50 C 0.3800(4) 0.6628(2) 0.02944(17) 0.0476(14) Uani 1 1 d . . . . .
H50 H 0.351635 0.675317 0.049196 0.057 Uiso 1 1 calc R U . . .
C51 C 0.4298(5) 0.6892(2) 0.00821(19) 0.0545(16) Uani 1 1 d . . . . .
H51 H 0.435014 0.719236 0.013027 0.065 Uiso 1 1 calc R U . . .
C52 C 0.4720(5) 0.6710(2) -0.02030(18) 0.0514(15) Uani 1 1 d . . . . .
H52 H 0.506535 0.688328 -0.035544 0.062 Uiso 1 1 calc R U . . .
C53 C 0.4630(5) 0.6272(2) -0.02623(17) 0.0526(16) Uani 1 1 d . . . . .
H53 H 0.492023 0.613916 -0.045504 0.063 Uiso 1 1 calc R U . . .
C54 C 0.4117(4) 0.6028(2) -0.00399(16) 0.0486(14) Uani 1 1 d . . . . .
H54 H 0.405757 0.572635 -0.008233 0.058 Uiso 1 1 calc R U . . .
C55 C -0.0214(5) 0.5694(2) 0.06073(15) 0.0467(14) Uani 1 1 d . . . . .
H55 H 0.003315 0.595527 0.069323 0.056 Uiso 1 1 calc R U . . .
C56 C -0.0603(4) 0.5694(2) 0.02811(16) 0.0478(14) Uani 1 1 d . . . . .
H56 H -0.062341 0.595148 0.014549 0.057 Uiso 1 1 calc R U . . .
C57 C -0.0965(5) 0.5314(2) 0.01531(16) 0.0479(15) Uani 1 1 d . . . . .
H57 H -0.123656 0.530551 -0.007099 0.057 Uiso 1 1 calc R U . . .
C58 C -0.0920(5) 0.4951(2) 0.03578(16) 0.0506(15) Uani 1 1 d . . . . .
H58 H -0.115651 0.468599 0.027445 0.061 Uiso 1 1 calc R U . . .
C59 C -0.0533(5) 0.4968(2) 0.06847(17) 0.0492(15) Uani 1 1 d . . . . .
H59 H -0.052237 0.471488 0.082557 0.059 Uiso 1 1 calc R U . . .
C60 C 0.1202(6) 0.5564(3) 0.20575(17) 0.0634(19) Uani 1 1 d . . . . .
H60 H 0.084186 0.581051 0.202030 0.076 Uiso 1 1 calc R U . . .
C61 C 0.1633(6) 0.5513(3) 0.23810(18) 0.067(2) Uani 1 1 d . . . . .
H61 H 0.158268 0.572942 0.255653 0.080 Uiso 1 1 calc R U . . .
C62 C 0.2116(7) 0.5157(3) 0.2441(2) 0.078(3) Uani 1 1 d . . . . .
H62 H 0.239995 0.511704 0.266075 0.094 Uiso 1 1 calc R U . . .
C63 C 0.2197(8) 0.4850(4) 0.2181(2) 0.091(3) Uani 1 1 d . . . . .
H63 H 0.252817 0.459393 0.221928 0.110 Uiso 1 1 calc R U . . .
C64 C 0.1782(6) 0.4922(3) 0.1857(2) 0.073(2) Uani 1 1 d . . . . .
H64 H 0.185456 0.471602 0.167489 0.087 Uiso 1 1 calc R U . . .
N12 N 0.1024(11) 0.0193(6) -0.0745(4) 0.058(4) Uani 0.5 1 d D . P A 1
C66 C 0.0326(12) -0.0091(7) -0.0727(4) 0.086(5) Uani 0.5 1 d D . P A 1
H66 H -0.024233 0.003192 -0.075437 0.103 Uiso 0.5 1 calc R U P A 1
C67 C 0.0359(14) -0.0535(8) -0.0673(6) 0.113(8) Uani 0.5 1 d D . P A 1
H67 H -0.015967 -0.070384 -0.064863 0.136 Uiso 0.5 1 calc R U P A 1
C68 C 0.1162(14) -0.0713(7) -0.0658(5) 0.096(5) Uani 0.5 1 d D . P A 1
H68 H 0.123601 -0.101741 -0.064038 0.115 Uiso 0.5 1 calc R U P A 1
C69 C 0.1884(13) -0.0436(7) -0.0669(5) 0.090(5) Uani 0.5 1 d D . P A 1
H69 H 0.245058 -0.056472 -0.065734 0.109 Uiso 0.5 1 calc R U P A 1
C70 C 0.1844(12) 0.0019(7) -0.0697(6) 0.085(6) Uani 0.5 1 d D . P A 1
H70 H 0.235515 0.019443 -0.068239 0.102 Uiso 0.5 1 calc R U P A 1
N11 N 0.3919(10) 0.7438(7) 0.1398(5) 0.109(7) Uani 0.5 1 d D . P B 1
C71 C 0.3975(17) 0.7502(8) 0.1754(6) 0.24(3) Uani 0.5 1 d D . P B 1
H71 H 0.344503 0.745716 0.188129 0.288 Uiso 0.5 1 calc R U P B 1
C72 C 0.4703(14) 0.7625(8) 0.1957(6) 0.103(7) Uani 0.5 1 d D . P B 1
H72 H 0.470315 0.765424 0.220482 0.124 Uiso 0.5 1 calc R U P B 1
C73 C 0.5410(14) 0.7697(8) 0.1746(6) 0.108(8) Uani 0.5 1 d D . P B 1
H73 H 0.593032 0.781484 0.184501 0.129 Uiso 0.5 1 calc R U P B 1
C74 C 0.5389(16) 0.7601(9) 0.1385(6) 0.115(8) Uani 0.5 1 d D . P B 1
H74 H 0.591479 0.764408 0.125553 0.138 Uiso 0.5 1 calc R U P B 1
C75 C 0.4654(12) 0.7445(8) 0.1203(6) 0.096(7) Uani 0.5 1 d D . P B 1
H75 H 0.467425 0.735468 0.096494 0.116 Uiso 0.5 1 calc R U P B 1
O24 O 0.5026(10) -0.0821(4) 0.1801(3) 0.087(4) Uani 0.5 1 d D . P C 1
H24 H 0.539594 -0.069376 0.167434 0.131 Uiso 0.5 1 calc R U P C 1
C79 C 0.5173(15) -0.0722(9) 0.2137(4) 0.106(7) Uani 0.5 1 d D . P C 1
H79A H 0.577842 -0.062018 0.216458 0.160 Uiso 0.5 1 calc R U P C 1
H79B H 0.508252 -0.098040 0.228234 0.160 Uiso 0.5 1 calc R U P C 1
H79C H 0.476464 -0.049454 0.221089 0.160 Uiso 0.5 1 calc R U P C 1
O27 O 0.4320(6) -0.0884(3) 0.3878(2) 0.050(2) Uani 0.5 1 d D . P D 1
H27A H 0.476603 -0.099602 0.378549 0.075 Uiso 0.5 1 calc R U P D 1
C82 C 0.3632(9) -0.1168(4) 0.3862(4) 0.053(3) Uani 0.5 1 d D . P D 1
H82A H 0.340435 -0.121934 0.409900 0.080 Uiso 0.5 1 calc R U P D 1
H82B H 0.383361 -0.144239 0.376119 0.080 Uiso 0.5 1 calc R U P D 1
H82C H 0.316524 -0.104647 0.371509 0.080 Uiso 0.5 1 calc R U P D 1
O28 O 0.6333(14) -0.2049(6) 0.3652(6) 0.145(8) Uani 0.5 1 d D . P E 1
H28A H 0.606232 -0.223562 0.351733 0.217 Uiso 0.5 1 d R U P E 1
C78 C 0.579(3) -0.1811(11) 0.3846(8) 0.20(2) Uani 0.5 1 d D . P E 1
H78A H 0.567841 -0.195817 0.406927 0.304 Uiso 0.5 1 calc R U P E 1
H78B H 0.523212 -0.177205 0.372047 0.304 Uiso 0.5 1 calc R U P E 1
H78C H 0.605500 -0.152748 0.389095 0.304 Uiso 0.5 1 calc R U P E 1
O33 O 0.458(2) 0.7765(12) 0.2679(7) 0.110(10) Uani 0.25 1 d D . P F 1
H33A H 0.420039 0.796247 0.268080 0.165 Uiso 0.25 1 calc R U P F 1
C81 C 0.541(2) 0.7944(12) 0.2722(14) 0.103(13) Uani 0.25 1 d D . P F 1
H81A H 0.536791 0.819328 0.288053 0.154 Uiso 0.25 1 calc R U P F 1
H81B H 0.563315 0.803819 0.249437 0.154 Uiso 0.25 1 calc R U P F 1
H81C H 0.580305 0.772705 0.282296 0.154 Uiso 0.25 1 calc R U P F 1
O26 O 0.3720(6) 0.7546(3) 0.2691(2) 0.054(2) Uani 0.5 1 d D . P G 2
H26A H 0.390818 0.772612 0.283831 0.081 Uiso 0.5 1 calc R U P G 2
C80 C 0.4187(14) 0.7585(11) 0.2386(5) 0.115(9) Uani 0.5 1 d D . P G 2
H80A H 0.441110 0.788087 0.236470 0.172 Uiso 0.5 1 calc R U P G 2
H80B H 0.380265 0.752000 0.218663 0.172 Uiso 0.5 1 calc R U P G 2
H80C H 0.468012 0.738096 0.238876 0.172 Uiso 0.5 1 calc R U P G 2
O30 O -0.0087(9) -0.0418(4) -0.0797(4) 0.075(3) Uani 0.5 1 d D . P H 2
H30 H -0.015195 -0.037668 -0.101275 0.113 Uiso 0.5 1 calc R U P H 2
C77 C 0.0371(11) -0.0796(5) -0.0744(6) 0.067(4) Uani 0.5 1 d D . P H 2
H77A H 0.084972 -0.081666 -0.091483 0.101 Uiso 0.5 1 calc R U P H 2
H77B H -0.002639 -0.104364 -0.077303 0.101 Uiso 0.5 1 calc R U P H 2
H77C H 0.061478 -0.079867 -0.050606 0.101 Uiso 0.5 1 calc R U P H 2
O29 O 0.0957(17) 0.0292(9) -0.0631(8) 0.064(8) Uani 0.25 1 d D U P I 2
H29 H 0.068877 0.012456 -0.076718 0.096 Uiso 0.25 1 calc R U P I 2
C76 C 0.1837(19) 0.0205(14) -0.0643(16) 0.079(13) Uani 0.25 1 d D U P I 2
H76A H 0.211563 0.038736 -0.082135 0.118 Uiso 0.25 1 calc R U P I 2
H76B H 0.192568 -0.010082 -0.070318 0.118 Uiso 0.25 1 calc R U P I 2
H76C H 0.210107 0.026423 -0.041378 0.118 Uiso 0.25 1 calc R U P I 2
O35 O 0.204(3) 0.1787(13) 0.6326(13) 0.070(12) Uani 0.125 1 d . U P J 2
O31 O 0.315(3) 0.8400(11) 0.2610(8) 0.067(12) Uani 0.125 1 d . U P . .
O32 O 0.5098(9) -0.0515(3) 0.3346(3) 0.078(4) Uani 0.5 1 d . U P . .
O34 O 0.291(4) 0.1279(17) 0.6347(9) 0.20(2) Uani 0.25 1 d . U P K 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O16 2.298(4) . ?
Gd1 O20 2.321(4) . ?
Gd1 O2 2.350(4) . ?
Gd1 O23 2.369(5) . ?
Gd1 O13 2.381(4) . ?
Gd1 O12 2.383(4) . ?
Gd1 O21 2.484(4) . ?
Gd1 O19 2.485(5) . ?
Gd1 Fe5 3.4832(10) . ?
Gd1 Fe4 3.5015(11) . ?
Fe2 O11 1.976(4) . ?
Fe2 O15 1.978(4) . ?
Fe2 O8 2.019(5) . ?
Fe2 O12 2.030(4) . ?
Fe2 O7 2.034(4) . ?
Fe2 N1 2.052(5) . ?
Fe3 O3 1.910(5) . ?
Fe3 O4 1.976(5) . ?
Fe3 O13 2.010(4) . ?
Fe3 N3 2.019(6) . ?
Fe3 N10 2.191(5) . ?
Fe3 N9 2.198(5) . ?
Fe4 O10 1.915(5) . ?
Fe4 O1 2.007(5) . ?
Fe4 O2 2.020(5) . ?
Fe4 O18 2.022(5) . ?
Fe4 N2 2.049(5) . ?
Fe4 O19 2.091(5) . ?
Fe5 O5 1.908(4) . ?
Fe5 O16 1.990(4) . ?
Fe5 O14 2.032(4) . ?
Fe5 N4 2.064(5) . ?
Fe5 O21 2.065(4) . ?
Fe5 N8 2.162(5) . ?
N1 C1 1.304(8) . ?
N1 O16 1.403(6) . ?
N2 C8 1.323(8) . ?
N2 O12 1.408(6) . ?
N3 C15 1.317(9) . ?
N3 O2 1.403(7) . ?
N4 C22 1.321(8) . ?
N4 O13 1.403(6) . ?
N5 C36 1.309(8) . ?
N5 O8 1.365(7) . ?
N5 H5N 0.8800 . ?
N6 C43 1.298(11) . ?
N6 O19 1.378(8) . ?
N6 H6N 0.8800 . ?
N7 C29 1.340(9) . ?
N7 O21 1.381(7) . ?
N7 H7N 0.8800 . ?
N8 C50 1.340(9) . ?
N8 C54 1.343(8) . ?
N9 C59 1.346(8) . ?
N9 C55 1.352(8) . ?
N10 C64 1.326(10) . ?
N10 C60 1.347(10) . ?
O1 C15 1.296(8) . ?
O3 C17 1.348(8) . ?
O4 C22 1.296(8) . ?
O5 C24 1.341(8) . ?
O7 C36 1.266(8) . ?
O9 C38 1.348(8) . ?
O9 H9 0.8400 . ?
O10 C10 1.330(8) . ?
O11 C8 1.295(7) . ?
O14 C1 1.296(7) . ?
O15 C3 1.342(7) . ?
O17 C31 1.348(10) . ?
O17 H17 0.8400 . ?
O18 C43 1.248(10) . ?
O20 C29 1.268(9) . ?
O22 C45 1.370(15) . ?
O22 H22 0.8400 . ?
O23 H23A 0.91(2) . ?
O23 H23B 0.91(2) . ?
C1 C2 1.492(8) . ?
C2 C3 1.405(9) . ?
C2 C7 1.405(8) . ?
C3 C4 1.404(9) . ?
C4 C5 1.375(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.467(10) . ?
C9 C14 1.393(10) . ?
C9 C10 1.416(9) . ?
C10 C11 1.399(11) . ?
C11 C12 1.379(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.463(9) . ?
C16 C17 1.406(10) . ?
C16 C21 1.420(9) . ?
C17 C18 1.398(10) . ?
C18 C19 1.392(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(11) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.467(9) . ?
C23 C28 1.401(9) . ?
C23 C24 1.413(9) . ?
C24 C25 1.410(9) . ?
C25 C26 1.377(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.487(9) . ?
C30 C31 1.394(12) . ?
C30 C35 1.396(11) . ?
C31 C32 1.412(12) . ?
C32 C33 1.360(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.351(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.477(8) . ?
C37 C42 1.394(10) . ?
C37 C38 1.403(10) . ?
C38 C39 1.389(10) . ?
C39 C40 1.383(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.488(10) . ?
C44 C45 1.339(15) . ?
C44 C49 1.384(16) . ?
C45 C46 1.450(14) . ?
C46 C47 1.36(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.32(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.369(13) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.375(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(9) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.378(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.367(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(9) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.406(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.342(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.379(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.402(12) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
N12 C70 1.37(2) . ?
N12 C66 1.38(2) . ?
C66 C67 1.39(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.34(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.39(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.41(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
N11 C75 1.34(2) . ?
N11 C71 1.38(2) . ?
C71 C72 1.40(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.36(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.41(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.40(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
O24 C79 1.336(16) . ?
O24 H24 0.8400 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O27 C82 1.369(13) . ?
O27 H27A 0.8400 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O28 C78 1.333(17) . ?
O28 H28A 0.8745 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O33 C81 1.384(18) . ?
O33 H33A 0.8400 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O26 C80 1.368(15) . ?
O26 H26A 0.8400 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O30 C77 1.375(15) . ?
O30 H30 0.8400 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
O29 C76 1.366(18) . ?
O29 H29 0.8400 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Gd1 O20 127.34(16) . . ?
O16 Gd1 O2 127.60(14) . . ?
O20 Gd1 O2 92.83(15) . . ?
O16 Gd1 O23 83.13(17) . . ?
O20 Gd1 O23 84.60(19) . . ?
O2 Gd1 O23 139.21(17) . . ?
O16 Gd1 O13 77.83(14) . . ?
O20 Gd1 O13 89.14(16) . . ?
O2 Gd1 O13 69.84(14) . . ?
O23 Gd1 O13 150.42(17) . . ?
O16 Gd1 O12 71.77(14) . . ?
O20 Gd1 O12 160.25(15) . . ?
O2 Gd1 O12 75.40(14) . . ?
O23 Gd1 O12 93.98(18) . . ?
O13 Gd1 O12 101.20(15) . . ?
O16 Gd1 O21 61.56(14) . . ?
O20 Gd1 O21 65.85(14) . . ?
O2 Gd1 O21 136.43(15) . . ?
O23 Gd1 O21 78.87(18) . . ?
O13 Gd1 O21 72.21(14) . . ?
O12 Gd1 O21 133.27(13) . . ?
O16 Gd1 O19 138.65(15) . . ?
O20 Gd1 O19 86.06(16) . . ?
O2 Gd1 O19 63.23(16) . . ?
O23 Gd1 O19 75.98(18) . . ?
O13 Gd1 O19 132.47(15) . . ?
O12 Gd1 O19 74.52(15) . . ?
O21 Gd1 O19 143.76(15) . . ?
O16 Gd1 Fe5 32.83(11) . . ?
O20 Gd1 Fe5 98.68(12) . . ?
O2 Gd1 Fe5 124.98(11) . . ?
O23 Gd1 Fe5 95.53(13) . . ?
O13 Gd1 Fe5 56.86(10) . . ?
O12 Gd1 Fe5 101.06(10) . . ?
O21 Gd1 Fe5 35.78(9) . . ?
O19 Gd1 Fe5 169.93(12) . . ?
O16 Gd1 Fe4 127.58(11) . . ?
O20 Gd1 Fe4 104.91(11) . . ?
O2 Gd1 Fe4 33.64(11) . . ?
O23 Gd1 Fe4 108.11(14) . . ?
O13 Gd1 Fe4 101.44(10) . . ?
O12 Gd1 Fe4 56.78(9) . . ?
O21 Gd1 Fe4 168.35(10) . . ?
O19 Gd1 Fe4 36.09(12) . . ?
Fe5 Gd1 Fe4 147.79(2) . . ?
O11 Fe2 O15 90.49(18) . . ?
O11 Fe2 O8 99.99(19) . . ?
O15 Fe2 O8 161.03(17) . . ?
O11 Fe2 O12 77.88(16) . . ?
O15 Fe2 O12 112.74(18) . . ?
O8 Fe2 O12 85.08(18) . . ?
O11 Fe2 O7 97.50(17) . . ?
O15 Fe2 O7 85.73(17) . . ?
O8 Fe2 O7 77.30(17) . . ?
O12 Fe2 O7 160.78(18) . . ?
O11 Fe2 N1 155.13(19) . . ?
O15 Fe2 N1 83.26(19) . . ?
O8 Fe2 N1 93.2(2) . . ?
O12 Fe2 N1 82.41(18) . . ?
O7 Fe2 N1 105.96(19) . . ?
O3 Fe3 O4 105.65(19) . . ?
O3 Fe3 O13 172.90(19) . . ?
O4 Fe3 O13 79.78(18) . . ?
O3 Fe3 N3 88.1(2) . . ?
O4 Fe3 N3 166.0(2) . . ?
O13 Fe3 N3 86.30(19) . . ?
O3 Fe3 N10 91.5(2) . . ?
O4 Fe3 N10 89.0(2) . . ?
O13 Fe3 N10 93.23(19) . . ?
N3 Fe3 N10 93.3(2) . . ?
O3 Fe3 N9 89.68(19) . . ?
O4 Fe3 N9 86.28(19) . . ?
O13 Fe3 N9 86.08(18) . . ?
N3 Fe3 N9 91.31(19) . . ?
N10 Fe3 N9 175.3(2) . . ?
O10 Fe4 O1 97.7(2) . . ?
O10 Fe4 O2 173.9(2) . . ?
O1 Fe4 O2 77.25(18) . . ?
O10 Fe4 O18 91.7(2) . . ?
O1 Fe4 O18 96.7(2) . . ?
O2 Fe4 O18 92.17(19) . . ?
O10 Fe4 N2 86.5(2) . . ?
O1 Fe4 N2 105.97(19) . . ?
O2 Fe4 N2 91.64(18) . . ?
O18 Fe4 N2 157.3(2) . . ?
O10 Fe4 O19 109.2(2) . . ?
O1 Fe4 O19 152.6(2) . . ?
O2 Fe4 O19 76.19(18) . . ?
O18 Fe4 O19 77.8(2) . . ?
N2 Fe4 O19 81.4(2) . . ?
O10 Fe4 Gd1 142.73(15) . . ?
O1 Fe4 Gd1 113.62(13) . . ?
O2 Fe4 Gd1 40.13(12) . . ?
O18 Fe4 Gd1 103.61(16) . . ?
N2 Fe4 Gd1 66.33(14) . . ?
O19 Fe4 Gd1 44.42(13) . . ?
O5 Fe5 O16 173.97(19) . . ?
O5 Fe5 O14 97.65(18) . . ?
O16 Fe5 O14 76.80(16) . . ?
O5 Fe5 N4 86.05(19) . . ?
O16 Fe5 N4 92.84(18) . . ?
O14 Fe5 N4 103.01(18) . . ?
O5 Fe5 O21 111.28(18) . . ?
O16 Fe5 O21 74.41(17) . . ?
O14 Fe5 O21 150.90(17) . . ?
N4 Fe5 O21 82.70(18) . . ?
O5 Fe5 N8 90.05(19) . . ?
O16 Fe5 N8 92.02(19) . . ?
O14 Fe5 N8 87.14(18) . . ?
N4 Fe5 N8 169.5(2) . . ?
O21 Fe5 N8 89.68(18) . . ?
O5 Fe5 Gd1 144.60(13) . . ?
O16 Fe5 Gd1 38.76(11) . . ?
O14 Fe5 Gd1 110.65(12) . . ?
N4 Fe5 Gd1 67.59(14) . . ?
O21 Fe5 Gd1 44.70(12) . . ?
N8 Fe5 Gd1 111.54(14) . . ?
C1 N1 O16 110.6(5) . . ?
C1 N1 Fe2 132.0(4) . . ?
O16 N1 Fe2 117.1(3) . . ?
C8 N2 O12 112.5(5) . . ?
C8 N2 Fe4 130.4(4) . . ?
O12 N2 Fe4 117.0(3) . . ?
C15 N3 O2 112.8(5) . . ?
C15 N3 Fe3 129.0(5) . . ?
O2 N3 Fe3 117.7(4) . . ?
C22 N4 O13 113.2(5) . . ?
C22 N4 Fe5 131.1(4) . . ?
O13 N4 Fe5 115.6(4) . . ?
C36 N5 O8 116.9(5) . . ?
C36 N5 H5N 121.5 . . ?
O8 N5 H5N 121.5 . . ?
C43 N6 O19 119.4(7) . . ?
C43 N6 H6N 120.3 . . ?
O19 N6 H6N 120.3 . . ?
C29 N7 O21 116.9(5) . . ?
C29 N7 H7N 121.6 . . ?
O21 N7 H7N 121.6 . . ?
C50 N8 C54 118.2(5) . . ?
C50 N8 Fe5 120.6(4) . . ?
C54 N8 Fe5 120.1(4) . . ?
C59 N9 C55 117.9(5) . . ?
C59 N9 Fe3 119.5(4) . . ?
C55 N9 Fe3 122.5(4) . . ?
C64 N10 C60 118.7(6) . . ?
C64 N10 Fe3 120.1(5) . . ?
C60 N10 Fe3 120.9(5) . . ?
C15 O1 Fe4 115.5(4) . . ?
N3 O2 Fe4 114.4(3) . . ?
N3 O2 Gd1 131.8(3) . . ?
Fe4 O2 Gd1 106.23(18) . . ?
C17 O3 Fe3 127.3(4) . . ?
C22 O4 Fe3 111.9(4) . . ?
C24 O5 Fe5 129.8(4) . . ?
C36 O7 Fe2 114.7(4) . . ?
N5 O8 Fe2 111.9(3) . . ?
C38 O9 H9 109.5 . . ?
C10 O10 Fe4 132.4(4) . . ?
C8 O11 Fe2 115.8(4) . . ?
N2 O12 Fe2 113.3(3) . . ?
N2 O12 Gd1 116.9(3) . . ?
Fe2 O12 Gd1 122.91(19) . . ?
N4 O13 Fe3 110.6(3) . . ?
N4 O13 Gd1 119.4(3) . . ?
Fe3 O13 Gd1 130.02(19) . . ?
C1 O14 Fe5 113.5(4) . . ?
C3 O15 Fe2 123.0(4) . . ?
N1 O16 Fe5 116.7(3) . . ?
N1 O16 Gd1 128.4(3) . . ?
Fe5 O16 Gd1 108.41(17) . . ?
C31 O17 H17 109.5 . . ?
C43 O18 Fe4 115.1(5) . . ?
N6 O19 Fe4 107.5(4) . . ?
N6 O19 Gd1 111.1(4) . . ?
Fe4 O19 Gd1 99.49(18) . . ?
C29 O20 Gd1 118.8(4) . . ?
N7 O21 Fe5 124.9(4) . . ?
N7 O21 Gd1 110.4(3) . . ?
Fe5 O21 Gd1 99.52(17) . . ?
C45 O22 H22 109.5 . . ?
Gd1 O23 H23A 128(4) . . ?
Gd1 O23 H23B 125(4) . . ?
H23A O23 H23B 106(3) . . ?
O14 C1 N1 122.3(5) . . ?
O14 C1 C2 120.5(5) . . ?
N1 C1 C2 117.3(5) . . ?
C3 C2 C7 119.9(5) . . ?
C3 C2 C1 122.1(5) . . ?
C7 C2 C1 118.1(6) . . ?
O15 C3 C4 119.5(6) . . ?
O15 C3 C2 122.2(5) . . ?
C4 C3 C2 118.3(6) . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.0(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 121.1(6) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O11 C8 N2 120.1(6) . . ?
O11 C8 C9 119.0(6) . . ?
N2 C8 C9 120.9(5) . . ?
C14 C9 C10 119.1(6) . . ?
C14 C9 C8 117.5(6) . . ?
C10 C9 C8 123.4(6) . . ?
O10 C10 C11 119.4(6) . . ?
O10 C10 C9 122.5(6) . . ?
C11 C10 C9 118.1(7) . . ?
C12 C11 C10 120.8(8) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 122.1(8) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 117.5(8) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
C9 C14 C13 122.3(7) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
O1 C15 N3 120.0(6) . . ?
O1 C15 C16 120.6(6) . . ?
N3 C15 C16 119.4(6) . . ?
C17 C16 C21 117.5(6) . . ?
C17 C16 C15 125.5(6) . . ?
C21 C16 C15 116.9(6) . . ?
O3 C17 C18 118.1(7) . . ?
O3 C17 C16 122.5(6) . . ?
C18 C17 C16 119.4(7) . . ?
C19 C18 C17 121.5(8) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C16 122.6(7) . . ?
C20 C21 H21 118.7 . . ?
C16 C21 H21 118.7 . . ?
O4 C22 N4 121.5(6) . . ?
O4 C22 C23 119.3(6) . . ?
N4 C22 C23 119.2(5) . . ?
C28 C23 C24 119.3(6) . . ?
C28 C23 C22 116.9(6) . . ?
C24 C23 C22 123.8(6) . . ?
O5 C24 C25 117.8(6) . . ?
O5 C24 C23 123.3(6) . . ?
C25 C24 C23 118.9(6) . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.0(7) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 119.1(7) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C23 121.3(7) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
O20 C29 N7 120.6(6) . . ?
O20 C29 C30 119.1(6) . . ?
N7 C29 C30 120.3(6) . . ?
C31 C30 C35 120.0(7) . . ?
C31 C30 C29 123.8(7) . . ?
C35 C30 C29 116.2(7) . . ?
O17 C31 C30 118.9(7) . . ?
O17 C31 C32 122.9(8) . . ?
C30 C31 C32 118.2(8) . . ?
C33 C32 C31 120.2(9) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 121.9(8) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 119.7(9) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C30 119.9(9) . . ?
C34 C35 H35 120.1 . . ?
C30 C35 H35 120.1 . . ?
O7 C36 N5 118.4(5) . . ?
O7 C36 C37 121.7(5) . . ?
N5 C36 C37 119.9(6) . . ?
C42 C37 C38 119.3(6) . . ?
C42 C37 C36 116.9(6) . . ?
C38 C37 C36 123.8(6) . . ?
O9 C38 C39 122.9(6) . . ?
O9 C38 C37 117.8(6) . . ?
C39 C38 C37 119.4(6) . . ?
C40 C39 C38 120.0(7) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.7(7) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 118.2(8) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C41 C42 C37 121.4(8) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
O18 C43 N6 119.0(7) . . ?
O18 C43 C44 120.4(8) . . ?
N6 C43 C44 120.5(8) . . ?
C45 C44 C49 115.8(9) . . ?
C45 C44 C43 125.9(11) . . ?
C49 C44 C43 118.3(9) . . ?
C44 C45 O22 117.8(9) . . ?
C44 C45 C46 122.5(13) . . ?
O22 C45 C46 119.6(11) . . ?
C47 C46 C45 116.7(13) . . ?
C47 C46 H46 121.7 . . ?
C45 C46 H46 121.7 . . ?
C48 C47 C46 122.0(12) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 119.8(15) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C44 123.2(13) . . ?
C48 C49 H49 118.4 . . ?
C44 C49 H49 118.4 . . ?
N8 C50 C51 123.0(6) . . ?
N8 C50 H50 118.5 . . ?
C51 C50 H50 118.5 . . ?
C50 C51 C52 118.6(7) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C53 C52 C51 118.9(6) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C54 C53 C52 119.4(6) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
N8 C54 C53 122.0(6) . . ?
N8 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
N9 C55 C56 122.4(6) . . ?
N9 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C57 119.3(6) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C58 C57 C56 118.3(6) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C57 C58 C59 120.4(6) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
N9 C59 C58 121.8(6) . . ?
N9 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
N10 C60 C61 121.3(8) . . ?
N10 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 119.8(8) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 119.2(8) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C62 C63 C64 119.0(9) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
N10 C64 C63 122.0(9) . . ?
N10 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C70 N12 C66 116.3(17) . . ?
N12 C66 C67 127.5(18) . . ?
N12 C66 H66 116.3 . . ?
C67 C66 H66 116.3 . . ?
C68 C67 C66 116.3(18) . . ?
C68 C67 H67 121.8 . . ?
C66 C67 H67 121.8 . . ?
C67 C68 C69 117.8(19) . . ?
C67 C68 H68 121.1 . . ?
C69 C68 H68 121.1 . . ?
C68 C69 C70 125.4(19) . . ?
C68 C69 H69 117.3 . . ?
C70 C69 H69 117.3 . . ?
N12 C70 C69 116.2(18) . . ?
N12 C70 H70 121.9 . . ?
C69 C70 H70 121.9 . . ?
C75 N11 C71 119.5(17) . . ?
N11 C71 C72 129(2) . . ?
N11 C71 H71 115.5 . . ?
C72 C71 H71 115.5 . . ?
C73 C72 C71 110.1(19) . . ?
C73 C72 H72 125.0 . . ?
C71 C72 H72 125.0 . . ?
C72 C73 C74 121.7(19) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 H73 119.1 . . ?
C75 C74 C73 125(2) . . ?
C75 C74 H74 117.4 . . ?
C73 C74 H74 117.4 . . ?
N11 C75 C74 113.3(19) . . ?
N11 C75 H75 123.3 . . ?
C74 C75 H75 123.3 . . ?
C79 O24 H24 109.5 . . ?
O24 C79 H79A 109.5 . . ?
O24 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O24 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 O27 H27A 109.5 . . ?
O27 C82 H82A 109.5 . . ?
O27 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O27 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C78 O28 H28A 113.4 . . ?
O28 C78 H78A 109.5 . . ?
O28 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O28 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 O33 H33A 109.5 . . ?
O33 C81 H81A 109.5 . . ?
O33 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O33 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 O26 H26A 109.5 . . ?
O26 C80 H80A 109.5 . . ?
O26 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O26 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 O30 H30 109.5 . . ?
O30 C77 H77A 109.5 . . ?
O30 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O30 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 O29 H29 109.5 . . ?
O29 C76 H76A 109.5 . . ?
O29 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O29 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N3 O2 Fe4 -2.3(5) . . . . ?
Fe3 N3 O2 Fe4 170.0(2) . . . . ?
C15 N3 O2 Gd1 -147.1(4) . . . . ?
Fe3 N3 O2 Gd1 25.2(5) . . . . ?
C36 N5 O8 Fe2 8.1(7) . . . . ?
C8 N2 O12 Fe2 3.9(6) . . . . ?
Fe4 N2 O12 Fe2 -172.7(2) . . . . ?
C8 N2 O12 Gd1 155.7(4) . . . . ?
Fe4 N2 O12 Gd1 -20.8(5) . . . . ?
C22 N4 O13 Fe3 -14.4(6) . . . . ?
Fe5 N4 O13 Fe3 168.8(2) . . . . ?
C22 N4 O13 Gd1 168.0(4) . . . . ?
Fe5 N4 O13 Gd1 -8.8(5) . . . . ?
C1 N1 O16 Fe5 3.4(6) . . . . ?
Fe2 N1 O16 Fe5 178.1(2) . . . . ?
C1 N1 O16 Gd1 -144.8(4) . . . . ?
Fe2 N1 O16 Gd1 29.9(5) . . . . ?
C43 N6 O19 Fe4 -7.8(8) . . . . ?
C43 N6 O19 Gd1 -115.7(6) . . . . ?
C29 N7 O21 Fe5 -140.6(5) . . . . ?
C29 N7 O21 Gd1 -22.3(7) . . . . ?
Fe5 O14 C1 N1 -2.7(7) . . . . ?
Fe5 O14 C1 C2 175.5(4) . . . . ?
O16 N1 C1 O14 -0.4(8) . . . . ?
Fe2 N1 C1 O14 -174.0(4) . . . . ?
O16 N1 C1 C2 -178.6(5) . . . . ?
Fe2 N1 C1 C2 7.7(8) . . . . ?
O14 C1 C2 C3 156.1(6) . . . . ?
N1 C1 C2 C3 -25.6(9) . . . . ?
O14 C1 C2 C7 -23.5(8) . . . . ?
N1 C1 C2 C7 154.8(6) . . . . ?
Fe2 O15 C3 C4 -137.2(5) . . . . ?
Fe2 O15 C3 C2 44.5(7) . . . . ?
C7 C2 C3 O15 179.2(5) . . . . ?
C1 C2 C3 O15 -0.4(9) . . . . ?
C7 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C3 C4 -178.8(6) . . . . ?
O15 C3 C4 C5 -178.5(6) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C3 C4 C5 C6 -1.6(11) . . . . ?
C4 C5 C6 C7 2.5(10) . . . . ?
C5 C6 C7 C2 -1.7(10) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
C1 C2 C7 C6 179.7(6) . . . . ?
Fe2 O11 C8 N2 -5.5(8) . . . . ?
Fe2 O11 C8 C9 176.1(5) . . . . ?
O12 N2 C8 O11 0.9(9) . . . . ?
Fe4 N2 C8 O11 176.9(4) . . . . ?
O12 N2 C8 C9 179.3(6) . . . . ?
Fe4 N2 C8 C9 -4.8(10) . . . . ?
O11 C8 C9 C14 10.2(10) . . . . ?
N2 C8 C9 C14 -168.2(7) . . . . ?
O11 C8 C9 C10 -169.1(7) . . . . ?
N2 C8 C9 C10 12.5(11) . . . . ?
Fe4 O10 C10 C11 161.3(7) . . . . ?
Fe4 O10 C10 C9 -20.6(11) . . . . ?
C14 C9 C10 O10 179.9(8) . . . . ?
C8 C9 C10 O10 -0.8(12) . . . . ?
C14 C9 C10 C11 -2.0(12) . . . . ?
C8 C9 C10 C11 177.4(8) . . . . ?
O10 C10 C11 C12 -178.9(10) . . . . ?
C9 C10 C11 C12 2.9(15) . . . . ?
C10 C11 C12 C13 -0.5(19) . . . . ?
C11 C12 C13 C14 -2.7(19) . . . . ?
C10 C9 C14 C13 -1.3(14) . . . . ?
C8 C9 C14 C13 179.3(9) . . . . ?
C12 C13 C14 C9 3.6(17) . . . . ?
Fe4 O1 C15 N3 -0.7(7) . . . . ?
Fe4 O1 C15 C16 179.3(4) . . . . ?
O2 N3 C15 O1 2.0(7) . . . . ?
Fe3 N3 C15 O1 -169.3(4) . . . . ?
O2 N3 C15 C16 -178.0(4) . . . . ?
Fe3 N3 C15 C16 10.7(8) . . . . ?
O1 C15 C16 C17 -172.3(5) . . . . ?
N3 C15 C16 C17 7.7(9) . . . . ?
O1 C15 C16 C21 4.7(8) . . . . ?
N3 C15 C16 C21 -175.3(5) . . . . ?
Fe3 O3 C17 C18 156.9(4) . . . . ?
Fe3 O3 C17 C16 -24.6(8) . . . . ?
C21 C16 C17 O3 -178.2(5) . . . . ?
C15 C16 C17 O3 -1.2(9) . . . . ?
C21 C16 C17 C18 0.4(8) . . . . ?
C15 C16 C17 C18 177.3(5) . . . . ?
O3 C17 C18 C19 179.1(6) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C17 C18 C19 C20 -1.1(10) . . . . ?
C18 C19 C20 C21 0.8(10) . . . . ?
C19 C20 C21 C16 0.0(10) . . . . ?
C17 C16 C21 C20 -0.6(9) . . . . ?
C15 C16 C21 C20 -177.8(6) . . . . ?
Fe3 O4 C22 N4 10.7(7) . . . . ?
Fe3 O4 C22 C23 -168.9(4) . . . . ?
O13 N4 C22 O4 2.7(8) . . . . ?
Fe5 N4 C22 O4 178.9(4) . . . . ?
O13 N4 C22 C23 -177.6(5) . . . . ?
Fe5 N4 C22 C23 -1.4(9) . . . . ?
O4 C22 C23 C28 13.1(9) . . . . ?
N4 C22 C23 C28 -166.6(6) . . . . ?
O4 C22 C23 C24 -167.3(6) . . . . ?
N4 C22 C23 C24 13.0(9) . . . . ?
Fe5 O5 C24 C25 153.3(5) . . . . ?
Fe5 O5 C24 C23 -27.0(8) . . . . ?
C28 C23 C24 O5 179.8(6) . . . . ?
C22 C23 C24 O5 0.1(9) . . . . ?
C28 C23 C24 C25 -0.6(9) . . . . ?
C22 C23 C24 C25 179.8(6) . . . . ?
O5 C24 C25 C26 -178.3(6) . . . . ?
C23 C24 C25 C26 2.0(10) . . . . ?
C24 C25 C26 C27 -1.8(11) . . . . ?
C25 C26 C27 C28 0.2(12) . . . . ?
C26 C27 C28 C23 1.3(11) . . . . ?
C24 C23 C28 C27 -1.0(10) . . . . ?
C22 C23 C28 C27 178.6(6) . . . . ?
Gd1 O20 C29 N7 19.6(9) . . . . ?
Gd1 O20 C29 C30 -162.4(5) . . . . ?
O21 N7 C29 O20 3.8(10) . . . . ?
O21 N7 C29 C30 -174.1(6) . . . . ?
O20 C29 C30 C31 168.0(8) . . . . ?
N7 C29 C30 C31 -14.0(12) . . . . ?
O20 C29 C30 C35 -12.0(11) . . . . ?
N7 C29 C30 C35 165.9(7) . . . . ?
C35 C30 C31 O17 -177.2(8) . . . . ?
C29 C30 C31 O17 2.7(13) . . . . ?
C35 C30 C31 C32 2.6(13) . . . . ?
C29 C30 C31 C32 -177.5(8) . . . . ?
O17 C31 C32 C33 179.5(10) . . . . ?
C30 C31 C32 C33 -0.3(15) . . . . ?
C31 C32 C33 C34 -1.9(17) . . . . ?
C32 C33 C34 C35 1.6(17) . . . . ?
C33 C34 C35 C30 0.7(15) . . . . ?
C31 C30 C35 C34 -2.8(13) . . . . ?
C29 C30 C35 C34 177.2(8) . . . . ?
Fe2 O7 C36 N5 -4.8(7) . . . . ?
Fe2 O7 C36 C37 175.5(5) . . . . ?
O8 N5 C36 O7 -2.3(9) . . . . ?
O8 N5 C36 C37 177.3(6) . . . . ?
O7 C36 C37 C42 11.7(10) . . . . ?
N5 C36 C37 C42 -167.9(7) . . . . ?
O7 C36 C37 C38 -167.3(6) . . . . ?
N5 C36 C37 C38 13.1(10) . . . . ?
C42 C37 C38 O9 179.4(7) . . . . ?
C36 C37 C38 O9 -1.6(10) . . . . ?
C42 C37 C38 C39 -1.8(11) . . . . ?
C36 C37 C38 C39 177.2(7) . . . . ?
O9 C38 C39 C40 -179.2(8) . . . . ?
C37 C38 C39 C40 2.1(12) . . . . ?
C38 C39 C40 C41 -0.2(17) . . . . ?
C39 C40 C41 C42 -1.9(19) . . . . ?
C40 C41 C42 C37 2.2(18) . . . . ?
C38 C37 C42 C41 -0.4(15) . . . . ?
C36 C37 C42 C41 -179.5(10) . . . . ?
Fe4 O18 C43 N6 8.1(9) . . . . ?
Fe4 O18 C43 C44 -169.8(5) . . . . ?
O19 N6 C43 O18 0.2(11) . . . . ?
O19 N6 C43 C44 178.1(6) . . . . ?
O18 C43 C44 C45 -171.6(9) . . . . ?
N6 C43 C44 C45 10.5(13) . . . . ?
O18 C43 C44 C49 7.1(12) . . . . ?
N6 C43 C44 C49 -170.7(8) . . . . ?
C49 C44 C45 O22 -179.3(8) . . . . ?
C43 C44 C45 O22 -0.5(14) . . . . ?
C49 C44 C45 C46 1.1(14) . . . . ?
C43 C44 C45 C46 179.9(8) . . . . ?
C44 C45 C46 C47 -2.6(16) . . . . ?
O22 C45 C46 C47 177.8(11) . . . . ?
C45 C46 C47 C48 3(2) . . . . ?
C46 C47 C48 C49 -2(2) . . . . ?
C47 C48 C49 C44 0.4(18) . . . . ?
C45 C44 C49 C48 0.0(15) . . . . ?
C43 C44 C49 C48 -178.9(9) . . . . ?
C54 N8 C50 C51 1.5(10) . . . . ?
Fe5 N8 C50 C51 -166.6(5) . . . . ?
N8 C50 C51 C52 -0.8(11) . . . . ?
C50 C51 C52 C53 -0.4(11) . . . . ?
C51 C52 C53 C54 0.8(11) . . . . ?
C50 N8 C54 C53 -1.1(10) . . . . ?
Fe5 N8 C54 C53 167.1(5) . . . . ?
C52 C53 C54 N8 0.0(11) . . . . ?
C59 N9 C55 C56 -0.7(10) . . . . ?
Fe3 N9 C55 C56 175.8(5) . . . . ?
N9 C55 C56 C57 -0.1(10) . . . . ?
C55 C56 C57 C58 0.0(10) . . . . ?
C56 C57 C58 C59 0.8(11) . . . . ?
C55 N9 C59 C58 1.6(10) . . . . ?
Fe3 N9 C59 C58 -175.1(5) . . . . ?
C57 C58 C59 N9 -1.7(11) . . . . ?
C64 N10 C60 C61 1.3(12) . . . . ?
Fe3 N10 C60 C61 174.6(6) . . . . ?
N10 C60 C61 C62 -2.6(13) . . . . ?
C60 C61 C62 C63 1.3(15) . . . . ?
C61 C62 C63 C64 1.0(16) . . . . ?
C60 N10 C64 C63 1.1(13) . . . . ?
Fe3 N10 C64 C63 -172.2(8) . . . . ?
C62 C63 C64 N10 -2.3(16) . . . . ?
C70 N12 C66 C67 -1.7(17) . . . . ?
N12 C66 C67 C68 -4.3(19) . . . . ?
C66 C67 C68 C69 5(3) . . . . ?
C67 C68 C69 C70 0(3) . . . . ?
C66 N12 C70 C69 6(3) . . . . ?
C68 C69 C70 N12 -6(3) . . . . ?
C75 N11 C71 C72 8(2) . . . . ?
N11 C71 C72 C73 2.4(19) . . . . ?
C71 C72 C73 C74 -7(3) . . . . ?
C72 C73 C74 C75 3(4) . . . . ?
C71 N11 C75 C74 -11(3) . . . . ?
C73 C74 C75 N11 7(4) . . . . ?

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
_geom_hbond_publ_flag
N5 H5N O9 0.88 1.94 2.596(7) 129.8 . yes
N6 H6N O22 0.88 1.98 2.631(8) 130.2 . yes
N7 H7N O17 0.88 1.99 2.636(8) 129.1 . yes
N7 H7N O30^b 0.88 2.45 3.190(15) 141.7 4 yes
O9 H9 O15 0.84 1.76 2.587(6) 167.9 4_565 yes
O17 H17 O32 0.84 1.81 2.604(12) 156.6 3_655 yes
O22 H22 O26^b 0.84 1.76 2.585(11) 166.5 . yes
O23 H23A N11^a 0.91(2) 1.73(3) 2.620(15) 166(6) . yes
O23 H23B O8 0.91(2) 2.01(5) 2.681(7) 130(5) . yes
O24^a H24^a O3 0.84 2.25 2.848(13) 128.3 8_655 yes
O28^a H28A^a O19 0.87 2.32 3.02(2) 136.9 6_646 yes
O33^a H33A^a O31 0.84 2.11 2.95(5) 169.9 . yes
O30^b H30^b O17 0.84 2.29 3.111(15) 166.3 4_455 yes
O29^b H29^b O30^b 0.84 2.05 2.78(3) 144.8 . yes

_refine_diff_density_max         1.232
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.180



_exptl_crystal_preparation       'Magnetic properties'
