# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_161205d
_database_code_depnum_ccdc_archive 'CCDC 1536893'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H144 Fe6 N6 O21 Tb'
_chemical_formula_weight         2200.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.8513(18)
_cell_length_b                   19.2733(19)
_cell_length_c                   20.608(2)
_cell_angle_alpha                70.2400(10)
_cell_angle_beta                 76.591(2)
_cell_angle_gamma                68.8250(10)
_cell_volume                     6519.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8348
_cell_measurement_theta_min      2.3355
_cell_measurement_theta_max      22.469

_exptl_crystal_description       block
_exptl_crystal_colour            blsck-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             2290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.237
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.8459
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33614
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.242
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.004 0.000 1372 178 ' '
2 0.104 0.070 0.398 50 4 ' '
3 0.500 0.500 0.500 252 56 ' '
4 0.896 0.930 0.602 50 4 ' '
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             22699
_reflns_number_gt                13170
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22699
_refine_ls_number_parameters     1205
_refine_ls_number_restraints     445
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.046
_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
Tb1 Tb 0.58093(2) 0.72320(2) 0.25297(2) 0.04192(9) Uani 1 1 d . . . . .
Fe1 Fe 0.71201(5) 0.76452(4) 0.30706(4) 0.0411(2) Uani 1 1 d . . . . .
Fe2 Fe 0.77352(5) 0.74371(5) 0.14421(4) 0.0464(2) Uani 1 1 d . . . . .
Fe3 Fe 0.63021(5) 0.61476(5) 0.13726(4) 0.0430(2) Uani 1 1 d . . . . .
Fe4 Fe 0.44316(5) 0.68743(4) 0.20391(4) 0.0440(2) Uani 1 1 d . . . . .
Fe5 Fe 0.57427(5) 0.51875(4) 0.27446(4) 0.0410(2) Uani 1 1 d . . . . .
Fe6 Fe 0.76579(4) 0.59975(4) 0.25486(4) 0.0388(2) Uani 1 1 d . . . . .
N1 N 0.7770(3) 0.8267(3) 0.2324(2) 0.0530(13) Uani 1 1 d . . . . .
N2 N 0.6849(3) 0.7510(3) 0.0951(2) 0.0501(13) Uani 1 1 d . . . . .
N3 N 0.8073(3) 0.6055(3) 0.3412(2) 0.0416(11) Uani 1 1 d . . . . .
N4 N 0.4138(3) 0.5923(3) 0.2718(2) 0.0473(12) Uani 1 1 d . . . . .
N5 N 0.5365(3) 0.6596(3) 0.0789(2) 0.0543(13) Uani 1 1 d . . . . .
N6 N 0.6457(2) 0.5316(2) 0.3300(2) 0.0386(11) Uani 1 1 d . . . . .
O1 O 0.7062(2) 0.8310(2) 0.36141(19) 0.0505(10) Uani 1 1 d . . . . .
O2 O 0.7908(3) 0.8247(3) 0.1639(2) 0.0747(14) Uani 1 1 d . . . . .
O3 O 0.8247(2) 0.7696(2) 0.0529(2) 0.0599(11) Uani 1 1 d . . . . .
O4 O 0.6234(2) 0.7236(2) 0.13457(18) 0.0474(10) Uani 1 1 d . . . . .
O5 O 0.8265(2) 0.4940(2) 0.28020(18) 0.0445(9) Uani 1 1 d . . . . .
O6 O 0.7758(2) 0.6722(2) 0.36363(18) 0.0477(10) Uani 1 1 d . . . . .
O7 O 0.3347(2) 0.7357(2) 0.2013(2) 0.0564(11) Uani 1 1 d . . . . .
O8 O 0.4691(2) 0.5274(2) 0.3023(2) 0.0566(11) Uani 1 1 d . . . . .
O9 O 0.6906(2) 0.6008(2) 0.05253(19) 0.0538(10) Uani 1 1 d . . . . .
O10 O 0.4621(2) 0.6888(2) 0.1091(2) 0.0638(12) Uani 1 1 d . . . . .
O11 O 0.6023(2) 0.41334(19) 0.32969(18) 0.0443(9) Uani 1 1 d . . . . .
O12 O 0.6621(2) 0.60200(19) 0.31124(17) 0.0393(9) Uani 1 1 d . . . . .
O13 O 0.7124(2) 0.71671(19) 0.23602(17) 0.0427(9) Uani 1 1 d . . . . .
O14 O 0.54996(19) 0.63077(19) 0.22161(17) 0.0397(9) Uani 1 1 d . . . . .
O15 O 0.7261(2) 0.5803(2) 0.18171(17) 0.0474(10) Uani 1 1 d . . . . .
H15E H 0.7396 0.5312 0.1919 0.057 Uiso 1 1 d R U . . .
O16 O 0.8429(2) 0.6426(2) 0.18232(18) 0.0493(10) Uani 1 1 d . . . . .
O17 O 0.6156(2) 0.5090(2) 0.18179(18) 0.0498(10) Uani 1 1 d . . . . .
O18 O 0.6048(2) 0.7726(2) 0.33017(19) 0.0518(10) Uani 1 1 d . . . . .
O19 O 0.4577(2) 0.7705(2) 0.2263(2) 0.0545(10) Uani 1 1 d . . . . .
O20 O 0.5077(2) 0.6705(2) 0.3617(2) 0.0631(12) Uani 1 1 d . . . . .
H20D H 0.5333 0.6240 0.3802 0.076 Uiso 1 1 d R U . . .
O21 O 0.5679(3) 0.8604(2) 0.1916(2) 0.0796(14) Uani 1 1 d . . . . .
H21E H 0.5205 0.8772 0.1869 0.095 Uiso 1 1 d R U . . .
H21F H 0.5906 0.8561 0.1517 0.095 Uiso 1 1 d R U . . .
C1 C 0.7505(3) 0.8694(3) 0.3640(3) 0.0469(15) Uani 1 1 d . . . . .
C2 C 0.7399(3) 0.9008(3) 0.4197(3) 0.0477(15) Uani 1 1 d . . . . .
C3 C 0.7900(4) 0.9389(3) 0.4187(3) 0.0555(16) Uani 1 1 d . . . . .
H3 H 0.7842 0.9577 0.4563 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8491(4) 0.9510(3) 0.3648(4) 0.0639(19) Uani 1 1 d . . . . .
C5 C 0.8555(4) 0.9234(4) 0.3109(4) 0.0676(19) Uani 1 1 d . . . . .
H5 H 0.8932 0.9314 0.2737 0.081 Uiso 1 1 calc R U . . .
C6 C 0.8077(4) 0.8830(3) 0.3089(3) 0.0577(17) Uani 1 1 d . . . . .
C7 C 0.8157(4) 0.8633(3) 0.2445(3) 0.0620(18) Uani 1 1 d . . . . .
H7 H 0.8521 0.8786 0.2089 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6732(4) 0.8956(4) 0.4782(3) 0.0609(17) Uani 1 1 d . U . . .
C9 C 0.6716(4) 0.8120(4) 0.5125(3) 0.0703(19) Uani 1 1 d . U . . .
H9A H 0.6719 0.7893 0.4776 0.106 Uiso 1 1 calc R U . . .
H9B H 0.6261 0.8119 0.5452 0.106 Uiso 1 1 calc R U . . .
H9C H 0.7160 0.7824 0.5364 0.106 Uiso 1 1 calc R U . . .
C10 C 0.5974(4) 0.9448(4) 0.4473(4) 0.0749(19) Uani 1 1 d . U . . .
H10A H 0.5940 0.9986 0.4331 0.112 Uiso 1 1 calc R U . . .
H10B H 0.5549 0.9367 0.4818 0.112 Uiso 1 1 calc R U . . .
H10C H 0.5960 0.9297 0.4079 0.112 Uiso 1 1 calc R U . . .
C11 C 0.6758(4) 0.9278(4) 0.5365(4) 0.090(2) Uani 1 1 d . U . . .
H11A H 0.7216 0.8974 0.5580 0.136 Uiso 1 1 calc R U . . .
H11B H 0.6318 0.9253 0.5707 0.136 Uiso 1 1 calc R U . . .
H11C H 0.6756 0.9807 0.5171 0.136 Uiso 1 1 calc R U . . .
C12 C 0.9000(6) 0.9965(6) 0.3658(5) 0.103(3) Uani 1 1 d . U . . .
C13 C 0.9769(7) 0.9732(7) 0.3280(7) 0.183(4) Uani 1 1 d . U . . .
H13A H 0.9737 0.9910 0.2790 0.275 Uiso 1 1 calc R U . . .
H13B H 0.9980 0.9178 0.3420 0.275 Uiso 1 1 calc R U . . .
H13C H 1.0093 0.9957 0.3383 0.275 Uiso 1 1 calc R U . . .
C14 C 0.9152(6) 0.9860(6) 0.4374(6) 0.157(4) Uani 1 1 d . U . . .
H14A H 0.9259 0.9323 0.4632 0.235 Uiso 1 1 calc R U . . .
H14B H 0.8709 1.0164 0.4607 0.235 Uiso 1 1 calc R U . . .
H14C H 0.9584 1.0027 0.4341 0.235 Uiso 1 1 calc R U . . .
C15 C 0.8671(7) 1.0778(6) 0.3370(7) 0.180(4) Uani 1 1 d . U . . .
H15A H 0.9010 1.1043 0.3384 0.270 Uiso 1 1 calc R U . . .
H15B H 0.8187 1.0957 0.3636 0.270 Uiso 1 1 calc R U . . .
H15C H 0.8596 1.0881 0.2898 0.270 Uiso 1 1 calc R U . . .
C16 C 0.8055(4) 0.8011(3) -0.0109(3) 0.0566(17) Uani 1 1 d . . . . .
C17 C 0.8579(4) 0.8285(3) -0.0665(3) 0.0600(18) Uani 1 1 d . . . . .
C18 C 0.9352(4) 0.8261(4) -0.0547(3) 0.073(2) Uani 1 1 d . U . . .
C19 C 0.9833(5) 0.7428(5) -0.0306(4) 0.102(3) Uani 1 1 d . U . . .
H19A H 0.9602 0.7183 0.0138 0.153 Uiso 1 1 calc R U . . .
H19B H 1.0338 0.7407 -0.0265 0.153 Uiso 1 1 calc R U . . .
H19C H 0.9867 0.7164 -0.0637 0.153 Uiso 1 1 calc R U . . .
C20 C 0.9263(5) 0.8677(5) -0.0012(4) 0.094(2) Uani 1 1 d . U . . .
H20A H 0.8926 0.9197 -0.0155 0.141 Uiso 1 1 calc R U . . .
H20B H 0.9755 0.8690 0.0026 0.141 Uiso 1 1 calc R U . . .
H20C H 0.9051 0.8407 0.0430 0.141 Uiso 1 1 calc R U . . .
C21 C 0.9800(5) 0.8650(5) -0.1224(4) 0.100(2) Uani 1 1 d . U . . .
H21A H 0.9924 0.8357 -0.1553 0.149 Uiso 1 1 calc R U . . .
H21B H 1.0264 0.8662 -0.1117 0.149 Uiso 1 1 calc R U . . .
H21C H 0.9488 0.9169 -0.1419 0.149 Uiso 1 1 calc R U . . .
C22 C 0.8343(5) 0.8574(4) -0.1322(4) 0.073(2) Uani 1 1 d . . . . .
H22A H 0.8678 0.8765 -0.1689 0.087 Uiso 1 1 calc R U . . .
C23 C 0.7661(5) 0.8605(4) -0.1478(3) 0.073(2) Uani 1 1 d . . . . .
C24 C 0.7476(7) 0.8894(6) -0.2213(4) 0.104(3) Uani 1 1 d . U . . .
C25 C 0.7656(9) 0.9575(7) -0.2607(6) 0.211(5) Uani 1 1 d . U . . .
H25A H 0.8202 0.9457 -0.2722 0.316 Uiso 1 1 calc R U . . .
H25B H 0.7471 0.9944 -0.2341 0.316 Uiso 1 1 calc R U . . .
H25C H 0.7419 0.9790 -0.3026 0.316 Uiso 1 1 calc R U . . .
C26 C 0.7759(8) 0.8271(8) -0.2524(6) 0.195(5) Uani 1 1 d . U . . .
H26A H 0.7415 0.8342 -0.2836 0.293 Uiso 1 1 calc R U . . .
H26B H 0.7796 0.7789 -0.2168 0.293 Uiso 1 1 calc R U . . .
H26C H 0.8257 0.8263 -0.2778 0.293 Uiso 1 1 calc R U . . .
C27 C 0.6648(8) 0.9137(9) -0.2283(6) 0.235(6) Uani 1 1 d . U . . .
H27A H 0.6587 0.9242 -0.2760 0.352 Uiso 1 1 calc R U . . .
H27B H 0.6384 0.9596 -0.2132 0.352 Uiso 1 1 calc R U . . .
H27C H 0.6438 0.8729 -0.2000 0.352 Uiso 1 1 calc R U . . .
C28 C 0.7167(4) 0.8328(4) -0.0927(3) 0.070(2) Uani 1 1 d . . . . .
H28A H 0.6699 0.8335 -0.1010 0.084 Uiso 1 1 calc R U . . .
C29 C 0.7353(4) 0.8036(3) -0.0243(3) 0.0599(17) Uani 1 1 d . . . . .
C30 C 0.6797(4) 0.7761(3) 0.0297(3) 0.0551(17) Uani 1 1 d . . . . .
H30 H 0.6359 0.7767 0.0158 0.066 Uiso 1 1 calc R U . . .
C31 C 0.9005(3) 0.4778(3) 0.3662(3) 0.0465(14) Uani 1 1 d . . . . .
C32 C 0.9602(4) 0.4312(4) 0.4057(3) 0.0567(16) Uani 1 1 d . . . . .
H32 H 0.9704 0.4494 0.4379 0.068 Uiso 1 1 calc R U . . .
C33 C 1.0044(4) 0.3595(4) 0.3987(3) 0.0574(17) Uani 1 1 d . . . . .
C34 C 1.0733(5) 0.3101(5) 0.4400(5) 0.098(3) Uani 1 1 d . U . . .
C35 C 1.0924(5) 0.3510(5) 0.4798(5) 0.134(3) Uani 1 1 d . U . . .
H35A H 1.0483 0.3688 0.5111 0.201 Uiso 1 1 calc R U . . .
H35B H 1.1073 0.3945 0.4482 0.201 Uiso 1 1 calc R U . . .
H35C H 1.1339 0.3160 0.5057 0.201 Uiso 1 1 calc R U . . .
C36 C 1.1472(6) 0.3052(7) 0.3808(7) 0.193(5) Uani 1 1 d . U . . .
H36A H 1.1866 0.3151 0.3953 0.290 Uiso 1 1 calc R U . . .
H36B H 1.1325 0.3432 0.3379 0.290 Uiso 1 1 calc R U . . .
H36C H 1.1662 0.2544 0.3740 0.290 Uiso 1 1 calc R U . . .
C37 C 1.0724(6) 0.2362(6) 0.4767(6) 0.175(4) Uani 1 1 d . U . . .
H37A H 1.1219 0.2056 0.4912 0.262 Uiso 1 1 calc R U . . .
H37B H 1.0600 0.2133 0.4477 0.262 Uiso 1 1 calc R U . . .
H37C H 1.0346 0.2379 0.5168 0.262 Uiso 1 1 calc R U . . .
C38 C 0.9837(4) 0.3330(4) 0.3541(3) 0.0621(18) Uani 1 1 d . . . . .
H38 H 1.0112 0.2829 0.3517 0.074 Uiso 1 1 calc R U . . .
C39 C 0.9255(3) 0.3741(3) 0.3125(3) 0.0486(15) Uani 1 1 d . . . . .
C40 C 0.9079(4) 0.3396(4) 0.2642(4) 0.0609(17) Uani 1 1 d . U . . .
C41 C 0.9597(4) 0.2564(4) 0.2691(4) 0.085(2) Uani 1 1 d . U . . .
H41A H 1.0120 0.2560 0.2543 0.128 Uiso 1 1 calc R U . . .
H41B H 0.9447 0.2359 0.2398 0.128 Uiso 1 1 calc R U . . .
H41C H 0.9549 0.2250 0.3163 0.128 Uiso 1 1 calc R U . . .
C42 C 0.8247(4) 0.3375(4) 0.2820(4) 0.0749(19) Uani 1 1 d . U . . .
H42A H 0.8164 0.3088 0.3298 0.112 Uiso 1 1 calc R U . . .
H42B H 0.8156 0.3128 0.2527 0.112 Uiso 1 1 calc R U . . .
H42C H 0.7902 0.3894 0.2747 0.112 Uiso 1 1 calc R U . . .
C43 C 0.9188(4) 0.3886(4) 0.1881(4) 0.085(2) Uani 1 1 d . U . . .
H43A H 0.8889 0.4418 0.1842 0.127 Uiso 1 1 calc R U . . .
H43B H 0.9022 0.3696 0.1586 0.127 Uiso 1 1 calc R U . . .
H43C H 0.9720 0.3849 0.1741 0.127 Uiso 1 1 calc R U . . .
C44 C 0.8821(3) 0.4505(3) 0.3180(3) 0.0416(13) Uani 1 1 d . . . . .
C45 C 0.8593(3) 0.5525(3) 0.3757(3) 0.0434(14) Uani 1 1 d . . . . .
H45 H 0.8719 0.5640 0.4111 0.052 Uiso 1 1 calc R U . . .
C46 C 0.3466(3) 0.5844(3) 0.2879(3) 0.0518(16) Uani 1 1 d . . . . .
H46 H 0.3432 0.5370 0.3183 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2755(3) 0.6404(3) 0.2646(3) 0.0498(15) Uani 1 1 d . . . . .
C48 C 0.2089(4) 0.6174(4) 0.2875(3) 0.0622(18) Uani 1 1 d . . . . .
H48 H 0.2127 0.5678 0.3169 0.075 Uiso 1 1 calc R U . . .
C49 C 0.1390(4) 0.6649(4) 0.2682(4) 0.0700(19) Uani 1 1 d . . . . .
C50 C 0.0673(6) 0.6410(8) 0.2946(7) 0.134(3) Uani 1 1 d . U . . .
C51 C 0.0677(6) 0.5845(7) 0.3666(6) 0.177(5) Uani 1 1 d . U . . .
H51A H 0.0767 0.6060 0.3985 0.266 Uiso 1 1 calc R U . . .
H51B H 0.1075 0.5366 0.3656 0.266 Uiso 1 1 calc R U . . .
H51C H 0.0190 0.5750 0.3813 0.266 Uiso 1 1 calc R U . . .
C52 C 0.0643(7) 0.5956(9) 0.2511(7) 0.207(5) Uani 1 1 d . U . . .
H52A H 0.0241 0.5724 0.2714 0.310 Uiso 1 1 calc R U . . .
H52B H 0.1125 0.5557 0.2480 0.310 Uiso 1 1 calc R U . . .
H52C H 0.0545 0.6291 0.2054 0.310 Uiso 1 1 calc R U . . .
C53 C -0.0020(7) 0.7013(8) 0.2996(7) 0.207(5) Uani 1 1 d . U . . .
H53A H -0.0112 0.7358 0.2540 0.310 Uiso 1 1 calc R U . . .
H53B H 0.0015 0.7295 0.3286 0.310 Uiso 1 1 calc R U . . .
H53C H -0.0434 0.6797 0.3193 0.310 Uiso 1 1 calc R U . . .
C54 C 0.1373(4) 0.7378(4) 0.2226(4) 0.074(2) Uani 1 1 d . . . . .
H54 H 0.0904 0.7709 0.2081 0.089 Uiso 1 1 calc R U . . .
C55 C 0.2006(4) 0.7648(4) 0.1972(3) 0.0610(17) Uani 1 1 d . . . . .
C56 C 0.2729(3) 0.7152(3) 0.2201(3) 0.0493(15) Uani 1 1 d . . . . .
C57 C 0.1920(5) 0.8469(5) 0.1463(5) 0.091(2) Uani 1 1 d . U . . .
C58 C 0.1114(5) 0.8869(5) 0.1236(5) 0.116(3) Uani 1 1 d . U . . .
H58A H 0.1083 0.9379 0.0931 0.174 Uiso 1 1 calc R U . . .
H58B H 0.0740 0.8908 0.1638 0.174 Uiso 1 1 calc R U . . .
H58C H 0.1014 0.8570 0.0998 0.174 Uiso 1 1 calc R U . . .
C59 C 0.2046(5) 0.8972(5) 0.1837(5) 0.123(3) Uani 1 1 d . U . . .
H59A H 0.2488 0.8686 0.2078 0.184 Uiso 1 1 calc R U . . .
H59B H 0.1604 0.9110 0.2164 0.184 Uiso 1 1 calc R U . . .
H59C H 0.2125 0.9433 0.1503 0.184 Uiso 1 1 calc R U . . .
C60 C 0.2487(5) 0.8421(5) 0.0844(5) 0.128(3) Uani 1 1 d . U . . .
H60A H 0.2481 0.8934 0.0562 0.192 Uiso 1 1 calc R U . . .
H60B H 0.2363 0.8163 0.0581 0.192 Uiso 1 1 calc R U . . .
H60C H 0.2988 0.8135 0.0984 0.192 Uiso 1 1 calc R U . . .
C61 C 0.5371(4) 0.6663(4) 0.0142(3) 0.0660(19) Uani 1 1 d . . . . .
C62 C 0.6068(4) 0.6412(4) -0.0322(3) 0.0659(19) Uani 1 1 d . . . . .
C63 C 0.5972(5) 0.6489(5) -0.1007(4) 0.091(3) Uani 1 1 d . . . . .
H63 H 0.5479 0.6695 -0.1134 0.109 Uiso 1 1 calc R U . . .
C64 C 0.6574(6) 0.6272(5) -0.1486(4) 0.092(3) Uani 1 1 d . U . . .
C65 C 0.6417(7) 0.6334(7) -0.2205(5) 0.127(3) Uani 1 1 d . U . . .
C66 C 0.5784(7) 0.6007(7) -0.2177(5) 0.175(4) Uani 1 1 d . U . . .
H66A H 0.5819 0.5913 -0.2613 0.263 Uiso 1 1 calc R U . . .
H66B H 0.5295 0.6373 -0.2087 0.263 Uiso 1 1 calc R U . . .
H66C H 0.5840 0.5530 -0.1812 0.263 Uiso 1 1 calc R U . . .
C67 C 0.7081(8) 0.5905(9) -0.2587(6) 0.219(5) Uani 1 1 d . U . . .
H67A H 0.6955 0.5954 -0.3029 0.329 Uiso 1 1 calc R U . . .
H67B H 0.7231 0.5368 -0.2327 0.329 Uiso 1 1 calc R U . . .
H67C H 0.7497 0.6110 -0.2658 0.329 Uiso 1 1 calc R U . . .
C68 C 0.6192(9) 0.7125(8) -0.2593(5) 0.201(5) Uani 1 1 d . U . . .
H68A H 0.6563 0.7359 -0.2592 0.302 Uiso 1 1 calc R U . . .
H68B H 0.5700 0.7390 -0.2388 0.302 Uiso 1 1 calc R U . . .
H68C H 0.6160 0.7163 -0.3063 0.302 Uiso 1 1 calc R U . . .
C69 C 0.7296(5) 0.5954(4) -0.1274(3) 0.078(2) Uani 1 1 d . . . . .
H69 H 0.7707 0.5789 -0.1595 0.093 Uiso 1 1 calc R U . . .
C70 C 0.7456(4) 0.5862(4) -0.0618(3) 0.0644(18) Uani 1 1 d . . . . .
C71 C 0.8272(4) 0.5523(4) -0.0427(3) 0.0688(18) Uani 1 1 d . U . . .
C72 C 0.8873(4) 0.5303(5) -0.1041(4) 0.098(2) Uani 1 1 d . U . . .
H72A H 0.8781 0.4904 -0.1158 0.147 Uiso 1 1 calc R U . . .
H72B H 0.9379 0.5119 -0.0908 0.147 Uiso 1 1 calc R U . . .
H72C H 0.8830 0.5752 -0.1437 0.147 Uiso 1 1 calc R U . . .
C73 C 0.8481(4) 0.6116(5) -0.0242(4) 0.090(2) Uani 1 1 d . U . . .
H73A H 0.8423 0.6578 -0.0625 0.135 Uiso 1 1 calc R U . . .
H73B H 0.9003 0.5908 -0.0146 0.135 Uiso 1 1 calc R U . . .
H73C H 0.8149 0.6237 0.0161 0.135 Uiso 1 1 calc R U . . .
C74 C 0.8360(5) 0.4793(5) 0.0175(4) 0.099(2) Uani 1 1 d . U . . .
H74A H 0.7973 0.4896 0.0555 0.148 Uiso 1 1 calc R U . . .
H74B H 0.8858 0.4628 0.0320 0.148 Uiso 1 1 calc R U . . .
H74C H 0.8306 0.4392 0.0031 0.148 Uiso 1 1 calc R U . . .
C75 C 0.6812(4) 0.6086(4) -0.0110(3) 0.0540(16) Uani 1 1 d . . . . .
C76 C 0.6815(3) 0.4797(3) 0.3806(3) 0.0411(13) Uani 1 1 d . . . . .
H76 H 0.7099 0.4957 0.4009 0.049 Uiso 1 1 calc R U . . .
C77 C 0.6825(3) 0.4004(3) 0.4091(3) 0.0413(13) Uani 1 1 d . . . . .
C78 C 0.7299(3) 0.3533(3) 0.4607(3) 0.0502(15) Uani 1 1 d . . . . .
H78 H 0.7565 0.3754 0.4766 0.060 Uiso 1 1 calc R U . . .
C79 C 0.7384(3) 0.2767(3) 0.4882(3) 0.0494(15) Uani 1 1 d . . . . .
C80 C 0.7965(4) 0.2230(4) 0.5391(4) 0.073(2) Uani 1 1 d . U . . .
C81 C 0.8095(6) 0.2650(5) 0.5807(5) 0.146(4) Uani 1 1 d . U . . .
H81A H 0.8467 0.2301 0.6114 0.220 Uiso 1 1 calc R U . . .
H81B H 0.7622 0.2856 0.6075 0.220 Uiso 1 1 calc R U . . .
H81C H 0.8282 0.3067 0.5504 0.220 Uiso 1 1 calc R U . . .
C82 C 0.8700(5) 0.1902(5) 0.4982(5) 0.134(4) Uani 1 1 d . U . . .
H82A H 0.8937 0.2300 0.4740 0.202 Uiso 1 1 calc R U . . .
H82B H 0.8601 0.1706 0.4653 0.202 Uiso 1 1 calc R U . . .
H82C H 0.9037 0.1488 0.5291 0.202 Uiso 1 1 calc R U . . .
C83 C 0.7717(5) 0.1538(5) 0.5884(5) 0.138(4) Uani 1 1 d . U . . .
H83A H 0.8028 0.1289 0.6257 0.207 Uiso 1 1 calc R U . . .
H83B H 0.7779 0.1176 0.5634 0.207 Uiso 1 1 calc R U . . .
H83C H 0.7188 0.1715 0.6070 0.207 Uiso 1 1 calc R U . . .
C84 C 0.6967(4) 0.2466(3) 0.4624(3) 0.0554(16) Uani 1 1 d . . . . .
H84 H 0.7020 0.1940 0.4805 0.067 Uiso 1 1 calc R U . . .
C85 C 0.6482(3) 0.2899(3) 0.4119(3) 0.0490(15) Uani 1 1 d . . . . .
C86 C 0.6030(4) 0.2527(3) 0.3881(3) 0.0620(17) Uani 1 1 d . U . . .
C87 C 0.6120(5) 0.1677(4) 0.4309(4) 0.089(2) Uani 1 1 d . U . . .
H87A H 0.5804 0.1482 0.4156 0.133 Uiso 1 1 calc R U . . .
H87B H 0.5964 0.1652 0.4792 0.133 Uiso 1 1 calc R U . . .
H87C H 0.6646 0.1369 0.4245 0.133 Uiso 1 1 calc R U . . .
C88 C 0.6298(4) 0.2554(4) 0.3116(4) 0.083(2) Uani 1 1 d . U . . .
H88A H 0.6182 0.3084 0.2837 0.125 Uiso 1 1 calc R U . . .
H88B H 0.6039 0.2290 0.2977 0.125 Uiso 1 1 calc R U . . .
H88C H 0.6841 0.2304 0.3055 0.125 Uiso 1 1 calc R U . . .
C89 C 0.5157(4) 0.2964(4) 0.3983(4) 0.081(2) Uani 1 1 d . U . . .
H89A H 0.5058 0.3490 0.3696 0.121 Uiso 1 1 calc R U . . .
H89B H 0.4998 0.2959 0.4461 0.121 Uiso 1 1 calc R U . . .
H89C H 0.4877 0.2711 0.3855 0.121 Uiso 1 1 calc R U . . .
C90 C 0.6425(3) 0.3698(3) 0.3812(3) 0.0434(14) Uani 1 1 d . . . . .
C91 C 0.6490(5) 0.4440(4) 0.1563(4) 0.102(3) Uani 1 1 d . . . . .
H91A H 0.6964 0.4134 0.1751 0.153 Uiso 1 1 calc R U . . .
H91B H 0.6588 0.4606 0.1065 0.153 Uiso 1 1 calc R U . . .
H91C H 0.6148 0.4135 0.1698 0.153 Uiso 1 1 calc R U . . .
C92 C 0.9129(4) 0.6006(4) 0.1506(3) 0.0698(19) Uani 1 1 d . . . . .
H92A H 0.9025 0.5813 0.1178 0.105 Uiso 1 1 calc R U . . .
H92B H 0.9399 0.5580 0.1856 0.105 Uiso 1 1 calc R U . . .
H92C H 0.9438 0.6342 0.1270 0.105 Uiso 1 1 calc R U . . .
C93 C 0.4289(4) 0.6833(5) 0.3902(4) 0.100(3) Uani 1 1 d . . . . .
H93A H 0.4180 0.7081 0.4262 0.151 Uiso 1 1 calc R U . . .
H93B H 0.4187 0.6345 0.4093 0.151 Uiso 1 1 calc R U . . .
H93C H 0.3971 0.7158 0.3543 0.151 Uiso 1 1 calc R U . . .
C95 C 0.4012(4) 0.8413(4) 0.2349(4) 0.082(2) Uani 1 1 d . . . . .
H95A H 0.3779 0.8696 0.1929 0.123 Uiso 1 1 calc R U . . .
H95B H 0.4252 0.8722 0.2450 0.123 Uiso 1 1 calc R U . . .
H95C H 0.3626 0.8297 0.2726 0.123 Uiso 1 1 calc R U . . .
C96 C 0.5496(4) 0.8075(4) 0.3794(4) 0.081(2) Uani 1 1 d . . . . .
H96A H 0.5215 0.8594 0.3560 0.122 Uiso 1 1 calc R U . . .
H96B H 0.5752 0.8088 0.4139 0.122 Uiso 1 1 calc R U . . .
H96C H 0.5148 0.7778 0.4013 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O19 2.292(4) . ?
Tb1 O18 2.304(4) . ?
Tb1 O12 2.370(3) . ?
Tb1 O14 2.374(3) . ?
Tb1 O4 2.383(4) . ?
Tb1 O13 2.385(4) . ?
Tb1 O20 2.449(4) . ?
Tb1 O21 2.463(4) . ?
Tb1 Fe4 3.3504(9) . ?
Tb1 Fe1 3.3589(8) . ?
Tb1 Fe6 3.4375(9) . ?
Tb1 Fe3 3.4433(9) . ?
Fe1 O6 1.916(4) . ?
Fe1 O18 1.926(4) . ?
Fe1 O1 1.928(4) . ?
Fe1 O13 1.973(3) . ?
Fe1 N1 2.060(4) . ?
Fe2 O2 1.887(4) . ?
Fe2 O3 1.895(4) . ?
Fe2 O16 1.929(4) . ?
Fe2 O13 1.983(3) . ?
Fe2 N2 2.087(5) . ?
Fe2 Fe6 2.9630(11) . ?
Fe3 O9 1.895(4) . ?
Fe3 O15 2.010(3) . ?
Fe3 O17 2.024(4) . ?
Fe3 O4 2.038(4) . ?
Fe3 O14 2.052(3) . ?
Fe3 N5 2.120(5) . ?
Fe4 O10 1.897(4) . ?
Fe4 O7 1.922(4) . ?
Fe4 O19 1.930(4) . ?
Fe4 O14 1.965(3) . ?
Fe4 N4 2.065(4) . ?
Fe5 O8 1.893(4) . ?
Fe5 O11 1.908(3) . ?
Fe5 O17 1.933(4) . ?
Fe5 O14 1.996(3) . ?
Fe5 N6 2.081(4) . ?
Fe6 O5 1.899(4) . ?
Fe6 O16 2.013(3) . ?
Fe6 O15 2.019(3) . ?
Fe6 O12 2.022(3) . ?
Fe6 O13 2.048(3) . ?
Fe6 N3 2.152(4) . ?
N1 C7 1.291(7) . ?
N1 O2 1.386(6) . ?
N2 C30 1.284(6) . ?
N2 O4 1.412(5) . ?
N3 C45 1.272(6) . ?
N3 O6 1.395(5) . ?
N4 C46 1.283(7) . ?
N4 O8 1.370(5) . ?
N5 C61 1.292(7) . ?
N5 O10 1.389(6) . ?
N6 C76 1.295(6) . ?
N6 O12 1.408(5) . ?
O1 C1 1.321(6) . ?
O3 C16 1.323(7) . ?
O5 C44 1.308(6) . ?
O7 C56 1.298(6) . ?
O9 C75 1.312(6) . ?
O11 C90 1.310(6) . ?
O16 C92 1.418(7) . ?
O17 C91 1.401(7) . ?
O18 C96 1.425(7) . ?
O19 C95 1.435(7) . ?
O20 C93 1.428(7) . ?
C1 C6 1.398(8) . ?
C1 C2 1.415(8) . ?
C2 C3 1.384(8) . ?
C2 C8 1.533(8) . ?
C3 C4 1.402(9) . ?
C4 C5 1.351(8) . ?
C4 C12 1.522(9) . ?
C5 C6 1.402(8) . ?
C6 C7 1.460(8) . ?
C8 C9 1.534(8) . ?
C8 C10 1.543(8) . ?
C8 C11 1.544(8) . ?
C12 C15 1.426(12) . ?
C12 C13 1.466(14) . ?
C12 C14 1.501(12) . ?
C16 C29 1.394(8) . ?
C16 C17 1.417(8) . ?
C17 C22 1.390(9) . ?
C17 C18 1.514(9) . ?
C18 C19 1.504(10) . ?
C18 C20 1.516(9) . ?
C18 C21 1.558(8) . ?
C22 C23 1.372(9) . ?
C23 C28 1.380(9) . ?
C23 C24 1.504(9) . ?
C24 C25 1.404(12) . ?
C24 C26 1.427(13) . ?
C24 C27 1.485(15) . ?
C28 C29 1.406(8) . ?
C29 C30 1.442(8) . ?
C31 C32 1.392(7) . ?
C31 C44 1.424(7) . ?
C31 C45 1.424(7) . ?
C32 C33 1.368(8) . ?
C33 C38 1.374(8) . ?
C33 C34 1.545(9) . ?
C34 C37 1.374(11) . ?
C34 C35 1.483(11) . ?
C34 C36 1.622(14) . ?
C38 C39 1.383(8) . ?
C39 C44 1.432(7) . ?
C39 C40 1.518(8) . ?
C40 C41 1.530(8) . ?
C40 C42 1.537(8) . ?
C40 C43 1.544(9) . ?
C46 C47 1.449(8) . ?
C47 C48 1.408(8) . ?
C47 C56 1.412(7) . ?
C48 C49 1.362(8) . ?
C49 C54 1.396(9) . ?
C49 C50 1.507(10) . ?
C50 C53 1.410(15) . ?
C50 C52 1.472(15) . ?
C50 C51 1.514(14) . ?
C54 C55 1.395(9) . ?
C55 C56 1.430(8) . ?
C55 C57 1.550(9) . ?
C57 C60 1.468(12) . ?
C57 C59 1.531(11) . ?
C57 C58 1.536(10) . ?
C61 C62 1.465(9) . ?
C62 C75 1.419(8) . ?
C62 C63 1.417(9) . ?
C63 C64 1.361(10) . ?
C64 C69 1.383(10) . ?
C64 C65 1.535(11) . ?
C65 C68 1.418(14) . ?
C65 C67 1.451(15) . ?
C65 C66 1.520(14) . ?
C69 C70 1.392(8) . ?
C70 C75 1.447(9) . ?
C70 C71 1.527(9) . ?
C71 C74 1.514(9) . ?
C71 C73 1.515(9) . ?
C71 C72 1.553(9) . ?
C76 C77 1.435(7) . ?
C77 C78 1.398(7) . ?
C77 C90 1.413(7) . ?
C78 C79 1.353(7) . ?
C79 C84 1.403(8) . ?
C79 C80 1.532(8) . ?
C80 C81 1.470(10) . ?
C80 C82 1.489(11) . ?
C80 C83 1.531(10) . ?
C84 C85 1.384(7) . ?
C85 C90 1.427(7) . ?
C85 C86 1.536(8) . ?
C86 C88 1.527(9) . ?
C86 C87 1.544(8) . ?
C86 C89 1.555(9) . ?

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 Tb1 O18 115.91(14) . . ?
O19 Tb1 O12 136.19(12) . . ?
O18 Tb1 O12 86.40(13) . . ?
O19 Tb1 O14 69.04(12) . . ?
O18 Tb1 O14 154.27(12) . . ?
O12 Tb1 O14 75.65(11) . . ?
O19 Tb1 O4 87.85(13) . . ?
O18 Tb1 O4 136.41(12) . . ?
O12 Tb1 O4 101.30(12) . . ?
O14 Tb1 O4 66.51(11) . . ?
O19 Tb1 O13 155.44(12) . . ?
O18 Tb1 O13 68.96(12) . . ?
O12 Tb1 O13 66.00(11) . . ?
O14 Tb1 O13 117.95(12) . . ?
O4 Tb1 O13 75.29(12) . . ?
O19 Tb1 O20 76.67(14) . . ?
O18 Tb1 O20 77.35(13) . . ?
O12 Tb1 O20 72.12(13) . . ?
O14 Tb1 O20 79.64(12) . . ?
O4 Tb1 O20 145.99(13) . . ?
O13 Tb1 O20 126.83(12) . . ?
O19 Tb1 O21 77.66(14) . . ?
O18 Tb1 O21 74.33(14) . . ?
O12 Tb1 O21 146.15(13) . . ?
O14 Tb1 O21 129.98(13) . . ?
O4 Tb1 O21 76.24(14) . . ?
O13 Tb1 O21 81.02(13) . . ?
O20 Tb1 O21 127.78(15) . . ?
O19 Tb1 Fe4 33.85(9) . . ?
O18 Tb1 Fe4 143.45(9) . . ?
O12 Tb1 Fe4 107.09(8) . . ?
O14 Tb1 Fe4 35.20(8) . . ?
O4 Tb1 Fe4 75.34(9) . . ?
O13 Tb1 Fe4 147.60(8) . . ?
O20 Tb1 Fe4 75.05(10) . . ?
O21 Tb1 Fe4 104.86(11) . . ?
O19 Tb1 Fe1 143.69(9) . . ?
O18 Tb1 Fe1 33.67(9) . . ?
O12 Tb1 Fe1 74.38(8) . . ?
O14 Tb1 Fe1 147.24(8) . . ?
O4 Tb1 Fe1 107.00(9) . . ?
O13 Tb1 Fe1 35.30(8) . . ?
O20 Tb1 Fe1 103.20(10) . . ?
O21 Tb1 Fe1 74.24(11) . . ?
Fe4 Tb1 Fe1 177.05(2) . . ?
O19 Tb1 Fe6 155.18(10) . . ?
O18 Tb1 Fe6 88.55(10) . . ?
O12 Tb1 Fe6 35.02(8) . . ?
O14 Tb1 Fe6 87.14(8) . . ?
O4 Tb1 Fe6 75.89(9) . . ?
O13 Tb1 Fe6 35.74(8) . . ?
O20 Tb1 Fe6 106.69(10) . . ?
O21 Tb1 Fe6 115.37(11) . . ?
Fe4 Tb1 Fe6 122.11(2) . . ?
Fe1 Tb1 Fe6 60.56(2) . . ?
O19 Tb1 Fe3 89.05(10) . . ?
O18 Tb1 Fe3 154.91(10) . . ?
O12 Tb1 Fe3 76.18(8) . . ?
O14 Tb1 Fe3 35.67(8) . . ?
O4 Tb1 Fe3 35.37(8) . . ?
O13 Tb1 Fe3 87.31(8) . . ?
O20 Tb1 Fe3 113.19(10) . . ?
O21 Tb1 Fe3 111.00(11) . . ?
Fe4 Tb1 Fe3 60.64(2) . . ?
Fe1 Tb1 Fe3 122.31(2) . . ?
Fe6 Tb1 Fe3 66.817(19) . . ?
O6 Fe1 O18 112.69(16) . . ?
O6 Fe1 O1 95.67(15) . . ?
O18 Fe1 O1 93.97(16) . . ?
O6 Fe1 O13 95.34(14) . . ?
O18 Fe1 O13 85.82(15) . . ?
O1 Fe1 O13 168.14(15) . . ?
O6 Fe1 N1 111.08(19) . . ?
O18 Fe1 N1 136.09(19) . . ?
O1 Fe1 N1 85.08(17) . . ?
O13 Fe1 N1 86.87(17) . . ?
O6 Fe1 Tb1 110.31(11) . . ?
O18 Fe1 Tb1 41.54(11) . . ?
O1 Fe1 Tb1 134.08(12) . . ?
O13 Fe1 Tb1 44.29(10) . . ?
N1 Fe1 Tb1 117.17(14) . . ?
O2 Fe2 O3 90.69(17) . . ?
O2 Fe2 O16 113.61(19) . . ?
O3 Fe2 O16 100.30(17) . . ?
O2 Fe2 O13 92.59(16) . . ?
O3 Fe2 O13 174.93(16) . . ?
O16 Fe2 O13 81.91(15) . . ?
O2 Fe2 N2 127.7(2) . . ?
O3 Fe2 N2 84.91(18) . . ?
O16 Fe2 N2 118.45(17) . . ?
O13 Fe2 N2 90.03(16) . . ?
O2 Fe2 Fe6 121.00(13) . . ?
O3 Fe2 Fe6 136.67(13) . . ?
O16 Fe2 Fe6 42.36(10) . . ?
O13 Fe2 Fe6 43.55(10) . . ?
N2 Fe2 Fe6 95.36(12) . . ?
O9 Fe3 O15 89.87(16) . . ?
O9 Fe3 O17 100.61(16) . . ?
O15 Fe3 O17 91.13(15) . . ?
O9 Fe3 O4 103.98(16) . . ?
O15 Fe3 O4 85.26(14) . . ?
O17 Fe3 O4 155.13(15) . . ?
O9 Fe3 O14 170.48(15) . . ?
O15 Fe3 O14 99.36(14) . . ?
O17 Fe3 O14 77.06(14) . . ?
O4 Fe3 O14 79.27(14) . . ?
O9 Fe3 N5 84.59(18) . . ?
O15 Fe3 N5 172.45(17) . . ?
O17 Fe3 N5 94.92(17) . . ?
O4 Fe3 N5 91.10(17) . . ?
O14 Fe3 N5 86.41(17) . . ?
O9 Fe3 Tb1 143.96(12) . . ?
O15 Fe3 Tb1 76.47(11) . . ?
O17 Fe3 Tb1 112.67(10) . . ?
O4 Fe3 Tb1 42.61(10) . . ?
O14 Fe3 Tb1 42.43(9) . . ?
N5 Fe3 Tb1 105.20(15) . . ?
O10 Fe4 O7 93.07(18) . . ?
O10 Fe4 O19 117.53(18) . . ?
O7 Fe4 O19 94.51(17) . . ?
O10 Fe4 O14 94.63(16) . . ?
O7 Fe4 O14 171.28(16) . . ?
O19 Fe4 O14 85.54(15) . . ?
O10 Fe4 N4 114.58(19) . . ?
O7 Fe4 N4 85.13(17) . . ?
O19 Fe4 N4 127.83(18) . . ?
O14 Fe4 N4 87.95(16) . . ?
O10 Fe4 Tb1 112.74(13) . . ?
O7 Fe4 Tb1 135.15(13) . . ?
O19 Fe4 Tb1 41.41(11) . . ?
O14 Fe4 Tb1 44.14(10) . . ?
N4 Fe4 Tb1 113.30(13) . . ?
O8 Fe5 O11 90.48(15) . . ?
O8 Fe5 O17 116.83(17) . . ?
O11 Fe5 O17 102.15(16) . . ?
O8 Fe5 O14 92.00(15) . . ?
O11 Fe5 O14 175.07(15) . . ?
O17 Fe5 O14 80.50(15) . . ?
O8 Fe5 N6 125.75(18) . . ?
O11 Fe5 N6 84.55(16) . . ?
O17 Fe5 N6 117.01(17) . . ?
O14 Fe5 N6 90.54(15) . . ?
O5 Fe6 O16 98.64(16) . . ?
O5 Fe6 O15 90.05(15) . . ?
O16 Fe6 O15 90.60(15) . . ?
O5 Fe6 O12 104.83(15) . . ?
O16 Fe6 O12 156.33(15) . . ?
O15 Fe6 O12 86.38(14) . . ?
O5 Fe6 O13 170.26(15) . . ?
O16 Fe6 O13 78.31(15) . . ?
O15 Fe6 O13 99.19(14) . . ?
O12 Fe6 O13 79.02(14) . . ?
O5 Fe6 N3 83.93(16) . . ?
O16 Fe6 N3 94.89(15) . . ?
O15 Fe6 N3 172.39(16) . . ?
O12 Fe6 N3 90.65(15) . . ?
O13 Fe6 N3 87.10(16) . . ?
O5 Fe6 Fe2 137.73(12) . . ?
O16 Fe6 Fe2 40.22(11) . . ?
O15 Fe6 Fe2 82.90(10) . . ?
O12 Fe6 Fe2 116.16(10) . . ?
O13 Fe6 Fe2 41.85(10) . . ?
N3 Fe6 Fe2 104.69(12) . . ?
O5 Fe6 Tb1 144.18(11) . . ?
O16 Fe6 Tb1 114.30(11) . . ?
O15 Fe6 Tb1 76.52(11) . . ?
O12 Fe6 Tb1 42.25(9) . . ?
O13 Fe6 Tb1 42.85(10) . . ?
N3 Fe6 Tb1 105.82(13) . . ?
Fe2 Fe6 Tb1 74.13(2) . . ?
C7 N1 O2 113.0(5) . . ?
C7 N1 Fe1 125.0(4) . . ?
O2 N1 Fe1 121.5(3) . . ?
C30 N2 O4 112.9(5) . . ?
C30 N2 Fe2 127.0(4) . . ?
O4 N2 Fe2 120.0(3) . . ?
C45 N3 O6 114.5(4) . . ?
C45 N3 Fe6 126.2(4) . . ?
O6 N3 Fe6 119.3(3) . . ?
C46 N4 O8 112.9(4) . . ?
C46 N4 Fe4 126.7(4) . . ?
O8 N4 Fe4 120.3(3) . . ?
C61 N5 O10 110.4(5) . . ?
C61 N5 Fe3 128.8(5) . . ?
O10 N5 Fe3 120.8(3) . . ?
C76 N6 O12 112.9(4) . . ?
C76 N6 Fe5 127.4(4) . . ?
O12 N6 Fe5 119.7(3) . . ?
C1 O1 Fe1 134.7(4) . . ?
N1 O2 Fe2 118.3(3) . . ?
C16 O3 Fe2 136.8(4) . . ?
N2 O4 Fe3 116.4(3) . . ?
N2 O4 Tb1 122.9(3) . . ?
Fe3 O4 Tb1 102.02(14) . . ?
C44 O5 Fe6 138.0(3) . . ?
N3 O6 Fe1 119.8(3) . . ?
C56 O7 Fe4 138.0(4) . . ?
N4 O8 Fe5 120.5(3) . . ?
C75 O9 Fe3 139.0(4) . . ?
N5 O10 Fe4 120.1(3) . . ?
C90 O11 Fe5 138.6(3) . . ?
N6 O12 Fe6 114.1(3) . . ?
N6 O12 Tb1 124.0(3) . . ?
Fe6 O12 Tb1 102.73(13) . . ?
Fe1 O13 Fe2 118.30(17) . . ?
Fe1 O13 Fe6 116.91(16) . . ?
Fe2 O13 Fe6 94.60(15) . . ?
Fe1 O13 Tb1 100.41(14) . . ?
Fe2 O13 Tb1 124.84(16) . . ?
Fe6 O13 Tb1 101.41(13) . . ?
Fe4 O14 Fe5 117.40(16) . . ?
Fe4 O14 Fe3 117.27(16) . . ?
Fe5 O14 Fe3 95.78(15) . . ?
Fe4 O14 Tb1 100.66(14) . . ?
Fe5 O14 Tb1 123.78(15) . . ?
Fe3 O14 Tb1 101.90(13) . . ?
Fe3 O15 Fe6 140.2(2) . . ?
C92 O16 Fe2 129.4(3) . . ?
C92 O16 Fe6 127.6(4) . . ?
Fe2 O16 Fe6 97.42(17) . . ?
C91 O17 Fe5 131.7(4) . . ?
C91 O17 Fe3 126.8(4) . . ?
Fe5 O17 Fe3 98.71(16) . . ?
C96 O18 Fe1 128.7(4) . . ?
C96 O18 Tb1 126.3(3) . . ?
Fe1 O18 Tb1 104.78(16) . . ?
C95 O19 Fe4 127.9(4) . . ?
C95 O19 Tb1 126.7(4) . . ?
Fe4 O19 Tb1 104.74(16) . . ?
C93 O20 Tb1 137.1(4) . . ?
O1 C1 C6 119.8(5) . . ?
O1 C1 C2 121.9(5) . . ?
C6 C1 C2 118.2(5) . . ?
C3 C2 C1 117.9(6) . . ?
C3 C2 C8 120.8(5) . . ?
C1 C2 C8 121.3(5) . . ?
C2 C3 C4 124.5(6) . . ?
C5 C4 C3 116.1(6) . . ?
C5 C4 C12 122.3(7) . . ?
C3 C4 C12 121.5(7) . . ?
C4 C5 C6 122.7(7) . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 C7 122.3(5) . . ?
C5 C6 C7 116.9(6) . . ?
N1 C7 C6 126.3(6) . . ?
C2 C8 C9 112.2(5) . . ?
C2 C8 C10 108.5(5) . . ?
C9 C8 C10 109.0(5) . . ?
C2 C8 C11 112.8(5) . . ?
C9 C8 C11 107.0(5) . . ?
C10 C8 C11 107.2(6) . . ?
C15 C12 C13 107.5(9) . . ?
C15 C12 C14 106.0(9) . . ?
C13 C12 C14 103.7(9) . . ?
C15 C12 C4 112.0(8) . . ?
C13 C12 C4 113.4(8) . . ?
C14 C12 C4 113.6(7) . . ?
O3 C16 C29 120.1(5) . . ?
O3 C16 C17 120.1(6) . . ?
C29 C16 C17 119.7(6) . . ?
C22 C17 C16 116.3(7) . . ?
C22 C17 C18 122.0(6) . . ?
C16 C17 C18 121.7(6) . . ?
C19 C18 C17 108.9(6) . . ?
C19 C18 C20 110.1(7) . . ?
C17 C18 C20 111.0(6) . . ?
C19 C18 C21 107.0(6) . . ?
C17 C18 C21 112.3(6) . . ?
C20 C18 C21 107.4(6) . . ?
C23 C22 C17 126.0(6) . . ?
C22 C23 C28 116.4(6) . . ?
C22 C23 C24 121.9(7) . . ?
C28 C23 C24 121.6(8) . . ?
C25 C24 C26 115.9(11) . . ?
C25 C24 C27 100.9(10) . . ?
C26 C24 C27 99.9(10) . . ?
C25 C24 C23 114.1(8) . . ?
C26 C24 C23 110.0(8) . . ?
C27 C24 C23 115.0(8) . . ?
C23 C28 C29 121.5(7) . . ?
C16 C29 C28 120.2(6) . . ?
C16 C29 C30 122.5(6) . . ?
C28 C29 C30 117.2(6) . . ?
N2 C30 C29 126.3(6) . . ?
C32 C31 C44 120.2(6) . . ?
C32 C31 C45 117.9(5) . . ?
C44 C31 C45 121.9(5) . . ?
C33 C32 C31 122.1(6) . . ?
C32 C33 C38 116.7(6) . . ?
C32 C33 C34 121.7(6) . . ?
C38 C33 C34 121.6(7) . . ?
C37 C34 C35 114.1(9) . . ?
C37 C34 C33 114.7(8) . . ?
C35 C34 C33 114.2(7) . . ?
C37 C34 C36 108.8(9) . . ?
C35 C34 C36 99.0(8) . . ?
C33 C34 C36 104.1(7) . . ?
C33 C38 C39 126.0(6) . . ?
C38 C39 C44 116.6(6) . . ?
C38 C39 C40 121.8(6) . . ?
C44 C39 C40 121.7(5) . . ?
C39 C40 C41 112.3(5) . . ?
C39 C40 C42 110.8(5) . . ?
C41 C40 C42 107.0(5) . . ?
C39 C40 C43 110.3(5) . . ?
C41 C40 C43 107.9(6) . . ?
C42 C40 C43 108.4(5) . . ?
O5 C44 C31 120.7(5) . . ?
O5 C44 C39 121.0(5) . . ?
C31 C44 C39 118.3(5) . . ?
N3 C45 C31 127.4(5) . . ?
N4 C46 C47 127.7(5) . . ?
C48 C47 C56 121.1(6) . . ?
C48 C47 C46 117.5(6) . . ?
C56 C47 C46 121.5(5) . . ?
C49 C48 C47 122.6(6) . . ?
C48 C49 C54 116.0(6) . . ?
C48 C49 C50 122.5(8) . . ?
C54 C49 C50 121.5(8) . . ?
C53 C50 C52 111.4(11) . . ?
C53 C50 C49 116.2(10) . . ?
C52 C50 C49 107.8(10) . . ?
C53 C50 C51 103.8(11) . . ?
C52 C50 C51 102.6(11) . . ?
C49 C50 C51 114.2(8) . . ?
C49 C54 C55 124.9(6) . . ?
C54 C55 C56 118.2(6) . . ?
C54 C55 C57 120.4(6) . . ?
C56 C55 C57 121.4(6) . . ?
O7 C56 C47 119.9(5) . . ?
O7 C56 C55 123.0(5) . . ?
C47 C56 C55 117.1(5) . . ?
C60 C57 C59 110.1(8) . . ?
C60 C57 C58 109.0(7) . . ?
C59 C57 C58 107.0(7) . . ?
C60 C57 C55 109.8(7) . . ?
C59 C57 C55 108.3(7) . . ?
C58 C57 C55 112.4(7) . . ?
N5 C61 C62 123.8(6) . . ?
C75 C62 C63 120.0(7) . . ?
C75 C62 C61 123.2(6) . . ?
C63 C62 C61 116.8(7) . . ?
C64 C63 C62 122.4(8) . . ?
C63 C64 C69 117.2(7) . . ?
C63 C64 C65 119.2(9) . . ?
C69 C64 C65 123.5(8) . . ?
C68 C65 C67 109.4(11) . . ?
C68 C65 C64 109.2(9) . . ?
C67 C65 C64 112.3(9) . . ?
C68 C65 C66 107.4(10) . . ?
C67 C65 C66 104.8(10) . . ?
C64 C65 C66 113.5(9) . . ?
C70 C69 C64 125.1(7) . . ?
C69 C70 C75 117.4(6) . . ?
C69 C70 C71 122.1(6) . . ?
C75 C70 C71 120.6(6) . . ?
C74 C71 C73 109.7(6) . . ?
C74 C71 C70 111.3(6) . . ?
C73 C71 C70 109.9(6) . . ?
C74 C71 C72 107.0(6) . . ?
C73 C71 C72 106.6(6) . . ?
C70 C71 C72 112.2(6) . . ?
O9 C75 C62 120.4(6) . . ?
O9 C75 C70 121.6(6) . . ?
C62 C75 C70 117.9(6) . . ?
N6 C76 C77 127.5(5) . . ?
C78 C77 C90 121.6(5) . . ?
C78 C77 C76 117.4(5) . . ?
C90 C77 C76 120.7(5) . . ?
C79 C78 C77 122.2(5) . . ?
C78 C79 C84 116.5(5) . . ?
C78 C79 C80 122.5(6) . . ?
C84 C79 C80 120.7(5) . . ?
C81 C80 C82 109.5(8) . . ?
C81 C80 C79 111.4(6) . . ?
C82 C80 C79 108.3(6) . . ?
C81 C80 C83 108.7(7) . . ?
C82 C80 C83 106.3(7) . . ?
C79 C80 C83 112.5(6) . . ?
C85 C84 C79 124.4(5) . . ?
C84 C85 C90 118.5(5) . . ?
C84 C85 C86 121.0(5) . . ?
C90 C85 C86 120.5(5) . . ?
C88 C86 C85 109.6(5) . . ?
C88 C86 C87 108.7(6) . . ?
C85 C86 C87 112.9(5) . . ?
C88 C86 C89 110.1(6) . . ?
C85 C86 C89 110.0(5) . . ?
C87 C86 C89 105.4(6) . . ?
O11 C90 C77 121.1(5) . . ?
O11 C90 C85 122.2(5) . . ?
C77 C90 C85 116.7(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
C7 N1 O2 Fe2 155.6(4) . . . . ?
Fe1 N1 O2 Fe2 -17.0(6) . . . . ?
O3 Fe2 O2 N1 -168.0(4) . . . . ?
O16 Fe2 O2 N1 -66.4(5) . . . . ?
O13 Fe2 O2 N1 15.9(4) . . . . ?
N2 Fe2 O2 N1 107.9(4) . . . . ?
Fe6 Fe2 O2 N1 -19.1(5) . . . . ?
O2 Fe2 O3 C16 -109.1(6) . . . . ?
O16 Fe2 O3 C16 136.8(5) . . . . ?
N2 Fe2 O3 C16 18.7(6) . . . . ?
Fe6 Fe2 O3 C16 111.1(5) . . . . ?
C30 N2 O4 Fe3 80.1(5) . . . . ?
Fe2 N2 O4 Fe3 -97.5(3) . . . . ?
C30 N2 O4 Tb1 -153.1(4) . . . . ?
Fe2 N2 O4 Tb1 29.2(5) . . . . ?
O16 Fe6 O5 C44 77.6(5) . . . . ?
O15 Fe6 O5 C44 168.2(5) . . . . ?
O12 Fe6 O5 C44 -105.5(5) . . . . ?
N3 Fe6 O5 C44 -16.4(5) . . . . ?
Fe2 Fe6 O5 C44 88.8(5) . . . . ?
Tb1 Fe6 O5 C44 -125.2(5) . . . . ?
C45 N3 O6 Fe1 167.7(4) . . . . ?
Fe6 N3 O6 Fe1 -12.5(5) . . . . ?
C46 N4 O8 Fe5 169.5(4) . . . . ?
Fe4 N4 O8 Fe5 -7.7(5) . . . . ?
O11 Fe5 O8 N4 -171.9(4) . . . . ?
O17 Fe5 O8 N4 -68.0(4) . . . . ?
O14 Fe5 O8 N4 12.3(4) . . . . ?
N6 Fe5 O8 N4 104.5(4) . . . . ?
O15 Fe3 O9 C75 -179.6(6) . . . . ?
O17 Fe3 O9 C75 89.3(6) . . . . ?
O4 Fe3 O9 C75 -94.5(6) . . . . ?
N5 Fe3 O9 C75 -4.7(6) . . . . ?
Tb1 Fe3 O9 C75 -113.3(5) . . . . ?
C61 N5 O10 Fe4 -179.6(4) . . . . ?
Fe3 N5 O10 Fe4 -0.9(5) . . . . ?
O7 Fe4 O10 N5 179.4(4) . . . . ?
O19 Fe4 O10 N5 82.7(4) . . . . ?
O14 Fe4 O10 N5 -4.7(4) . . . . ?
N4 Fe4 O10 N5 -94.6(4) . . . . ?
Tb1 Fe4 O10 N5 37.0(4) . . . . ?
C76 N6 O12 Fe6 76.4(4) . . . . ?
Fe5 N6 O12 Fe6 -100.9(3) . . . . ?
C76 N6 O12 Tb1 -157.2(3) . . . . ?
Fe5 N6 O12 Tb1 25.5(4) . . . . ?
Fe1 O1 C1 C6 17.0(8) . . . . ?
Fe1 O1 C1 C2 -166.1(4) . . . . ?
O1 C1 C2 C3 178.8(5) . . . . ?
C6 C1 C2 C3 -4.2(8) . . . . ?
O1 C1 C2 C8 -3.4(9) . . . . ?
C6 C1 C2 C8 173.6(5) . . . . ?
C1 C2 C3 C4 2.5(9) . . . . ?
C8 C2 C3 C4 -175.3(6) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C2 C3 C4 C12 177.3(7) . . . . ?
C3 C4 C5 C6 -1.6(10) . . . . ?
C12 C4 C5 C6 -178.4(7) . . . . ?
O1 C1 C6 C5 -179.7(6) . . . . ?
C2 C1 C6 C5 3.3(9) . . . . ?
O1 C1 C6 C7 6.4(9) . . . . ?
C2 C1 C6 C7 -170.6(6) . . . . ?
C4 C5 C6 C1 -0.3(10) . . . . ?
C4 C5 C6 C7 173.9(6) . . . . ?
O2 N1 C7 C6 172.7(6) . . . . ?
Fe1 N1 C7 C6 -15.0(10) . . . . ?
C1 C6 C7 N1 -5.7(11) . . . . ?
C5 C6 C7 N1 -179.8(6) . . . . ?
C3 C2 C8 C9 -127.6(6) . . . . ?
C1 C2 C8 C9 54.7(7) . . . . ?
C3 C2 C8 C10 111.8(6) . . . . ?
C1 C2 C8 C10 -65.9(7) . . . . ?
C3 C2 C8 C11 -6.7(8) . . . . ?
C1 C2 C8 C11 175.6(6) . . . . ?
C5 C4 C12 C15 90.6(11) . . . . ?
C3 C4 C12 C15 -86.0(10) . . . . ?
C5 C4 C12 C13 -31.3(13) . . . . ?
C3 C4 C12 C13 152.1(9) . . . . ?
C5 C4 C12 C14 -149.3(9) . . . . ?
C3 C4 C12 C14 34.0(12) . . . . ?
Fe2 O3 C16 C29 -18.7(9) . . . . ?
Fe2 O3 C16 C17 164.8(4) . . . . ?
O3 C16 C17 C22 177.1(6) . . . . ?
C29 C16 C17 C22 0.6(9) . . . . ?
O3 C16 C17 C18 -2.7(9) . . . . ?
C29 C16 C17 C18 -179.2(6) . . . . ?
C22 C17 C18 C19 -113.9(7) . . . . ?
C16 C17 C18 C19 66.0(8) . . . . ?
C22 C17 C18 C20 124.8(7) . . . . ?
C16 C17 C18 C20 -55.3(8) . . . . ?
C22 C17 C18 C21 4.5(9) . . . . ?
C16 C17 C18 C21 -175.7(6) . . . . ?
C16 C17 C22 C23 -1.2(10) . . . . ?
C18 C17 C22 C23 178.7(7) . . . . ?
C17 C22 C23 C28 0.7(11) . . . . ?
C17 C22 C23 C24 -176.9(7) . . . . ?
C22 C23 C24 C25 -44.7(14) . . . . ?
C28 C23 C24 C25 137.9(11) . . . . ?
C22 C23 C24 C26 87.6(11) . . . . ?
C28 C23 C24 C26 -89.9(12) . . . . ?
C22 C23 C24 C27 -160.6(10) . . . . ?
C28 C23 C24 C27 22.0(13) . . . . ?
C22 C23 C28 C29 0.4(10) . . . . ?
C24 C23 C28 C29 178.0(7) . . . . ?
O3 C16 C29 C28 -176.2(5) . . . . ?
C17 C16 C29 C28 0.3(9) . . . . ?
O3 C16 C29 C30 3.0(10) . . . . ?
C17 C16 C29 C30 179.5(6) . . . . ?
C23 C28 C29 C16 -0.9(10) . . . . ?
C23 C28 C29 C30 179.9(6) . . . . ?
O4 N2 C30 C29 -176.2(5) . . . . ?
Fe2 N2 C30 C29 1.2(9) . . . . ?
C16 C29 C30 N2 4.3(10) . . . . ?
C28 C29 C30 N2 -176.5(6) . . . . ?
C44 C31 C32 C33 1.8(9) . . . . ?
C45 C31 C32 C33 -178.0(6) . . . . ?
C31 C32 C33 C38 -4.5(9) . . . . ?
C31 C32 C33 C34 176.7(7) . . . . ?
C32 C33 C34 C37 127.0(10) . . . . ?
C38 C33 C34 C37 -51.7(13) . . . . ?
C32 C33 C34 C35 -7.4(12) . . . . ?
C38 C33 C34 C35 173.9(8) . . . . ?
C32 C33 C34 C36 -114.3(9) . . . . ?
C38 C33 C34 C36 67.0(10) . . . . ?
C32 C33 C38 C39 4.5(10) . . . . ?
C34 C33 C38 C39 -176.7(7) . . . . ?
C33 C38 C39 C44 -1.5(10) . . . . ?
C33 C38 C39 C40 179.1(6) . . . . ?
C38 C39 C40 C41 1.4(9) . . . . ?
C44 C39 C40 C41 -178.0(6) . . . . ?
C38 C39 C40 C42 121.0(6) . . . . ?
C44 C39 C40 C42 -58.3(8) . . . . ?
C38 C39 C40 C43 -119.0(7) . . . . ?
C44 C39 C40 C43 61.7(7) . . . . ?
Fe6 O5 C44 C31 14.7(8) . . . . ?
Fe6 O5 C44 C39 -166.1(4) . . . . ?
C32 C31 C44 O5 -179.4(5) . . . . ?
C45 C31 C44 O5 0.3(8) . . . . ?
C32 C31 C44 C39 1.3(8) . . . . ?
C45 C31 C44 C39 -178.9(5) . . . . ?
C38 C39 C44 O5 179.3(5) . . . . ?
C40 C39 C44 O5 -1.3(8) . . . . ?
C38 C39 C44 C31 -1.5(8) . . . . ?
C40 C39 C44 C31 177.9(5) . . . . ?
O6 N3 C45 C31 178.4(5) . . . . ?
Fe6 N3 C45 C31 -1.3(8) . . . . ?
C32 C31 C45 N3 174.2(6) . . . . ?
C44 C31 C45 N3 -5.6(9) . . . . ?
O8 N4 C46 C47 -179.1(5) . . . . ?
Fe4 N4 C46 C47 -2.1(9) . . . . ?
N4 C46 C47 C48 177.7(6) . . . . ?
N4 C46 C47 C56 -1.9(10) . . . . ?
C56 C47 C48 C49 0.4(10) . . . . ?
C46 C47 C48 C49 -179.2(6) . . . . ?
C47 C48 C49 C54 1.6(11) . . . . ?
C47 C48 C49 C50 -178.0(8) . . . . ?
C48 C49 C50 C53 150.7(11) . . . . ?
C54 C49 C50 C53 -28.8(16) . . . . ?
C48 C49 C50 C52 -83.4(13) . . . . ?
C54 C49 C50 C52 97.1(12) . . . . ?
C48 C49 C50 C51 29.9(15) . . . . ?
C54 C49 C50 C51 -149.6(10) . . . . ?
C48 C49 C54 C55 -1.1(11) . . . . ?
C50 C49 C54 C55 178.4(8) . . . . ?
C49 C54 C55 C56 -1.2(11) . . . . ?
C49 C54 C55 C57 179.6(7) . . . . ?
Fe4 O7 C56 C47 12.8(9) . . . . ?
Fe4 O7 C56 C55 -166.4(5) . . . . ?
C48 C47 C56 O7 178.1(6) . . . . ?
C46 C47 C56 O7 -2.4(9) . . . . ?
C48 C47 C56 C55 -2.7(9) . . . . ?
C46 C47 C56 C55 176.9(6) . . . . ?
C54 C55 C56 O7 -177.7(6) . . . . ?
C57 C55 C56 O7 1.4(10) . . . . ?
C54 C55 C56 C47 3.0(9) . . . . ?
C57 C55 C56 C47 -177.8(6) . . . . ?
C54 C55 C57 C60 -127.7(8) . . . . ?
C56 C55 C57 C60 53.2(10) . . . . ?
C54 C55 C57 C59 112.0(8) . . . . ?
C56 C55 C57 C59 -67.1(9) . . . . ?
C54 C55 C57 C58 -6.1(11) . . . . ?
C56 C55 C57 C58 174.8(7) . . . . ?
O10 N5 C61 C62 179.8(6) . . . . ?
Fe3 N5 C61 C62 1.2(9) . . . . ?
N5 C61 C62 C75 -1.6(11) . . . . ?
N5 C61 C62 C63 176.8(6) . . . . ?
C75 C62 C63 C64 -1.2(12) . . . . ?
C61 C62 C63 C64 -179.6(8) . . . . ?
C62 C63 C64 C69 1.2(13) . . . . ?
C62 C63 C64 C65 176.7(8) . . . . ?
C63 C64 C65 C68 73.3(13) . . . . ?
C69 C64 C65 C68 -111.6(12) . . . . ?
C63 C64 C65 C67 -165.2(11) . . . . ?
C69 C64 C65 C67 10.0(16) . . . . ?
C63 C64 C65 C66 -46.6(14) . . . . ?
C69 C64 C65 C66 128.6(11) . . . . ?
C63 C64 C69 C70 -2.2(13) . . . . ?
C65 C64 C69 C70 -177.4(8) . . . . ?
C64 C69 C70 C75 2.9(11) . . . . ?
C64 C69 C70 C71 -178.5(7) . . . . ?
C69 C70 C71 C74 -119.9(7) . . . . ?
C75 C70 C71 C74 58.7(8) . . . . ?
C69 C70 C71 C73 118.3(7) . . . . ?
C75 C70 C71 C73 -63.1(8) . . . . ?
C69 C70 C71 C72 -0.1(9) . . . . ?
C75 C70 C71 C72 178.5(6) . . . . ?
Fe3 O9 C75 C62 5.5(9) . . . . ?
Fe3 O9 C75 C70 -176.0(4) . . . . ?
C63 C62 C75 O9 -179.6(6) . . . . ?
C61 C62 C75 O9 -1.3(10) . . . . ?
C63 C62 C75 C70 1.8(9) . . . . ?
C61 C62 C75 C70 -179.9(6) . . . . ?
C69 C70 C75 O9 178.9(6) . . . . ?
C71 C70 C75 O9 0.2(9) . . . . ?
C69 C70 C75 C62 -2.6(9) . . . . ?
C71 C70 C75 C62 178.8(6) . . . . ?
O12 N6 C76 C77 -175.0(5) . . . . ?
Fe5 N6 C76 C77 2.1(8) . . . . ?
N6 C76 C77 C78 175.5(5) . . . . ?
N6 C76 C77 C90 1.3(9) . . . . ?
C90 C77 C78 C79 -2.1(9) . . . . ?
C76 C77 C78 C79 -176.2(5) . . . . ?
C77 C78 C79 C84 -0.2(9) . . . . ?
C77 C78 C79 C80 173.4(6) . . . . ?
C78 C79 C80 C81 30.0(10) . . . . ?
C84 C79 C80 C81 -156.6(7) . . . . ?
C78 C79 C80 C82 -90.5(8) . . . . ?
C84 C79 C80 C82 82.9(8) . . . . ?
C78 C79 C80 C83 152.3(7) . . . . ?
C84 C79 C80 C83 -34.3(10) . . . . ?
C78 C79 C84 C85 -0.4(9) . . . . ?
C80 C79 C84 C85 -174.1(6) . . . . ?
C79 C84 C85 C90 3.1(9) . . . . ?
C79 C84 C85 C86 -178.3(6) . . . . ?
C84 C85 C86 C88 -115.6(6) . . . . ?
C90 C85 C86 C88 62.9(8) . . . . ?
C84 C85 C86 C87 5.7(9) . . . . ?
C90 C85 C86 C87 -175.8(6) . . . . ?
C84 C85 C86 C89 123.2(6) . . . . ?
C90 C85 C86 C89 -58.3(7) . . . . ?
Fe5 O11 C90 C77 -2.5(9) . . . . ?
Fe5 O11 C90 C85 177.5(4) . . . . ?
C78 C77 C90 O11 -175.4(5) . . . . ?
C76 C77 C90 O11 -1.4(8) . . . . ?
C78 C77 C90 C85 4.6(8) . . . . ?
C76 C77 C90 C85 178.6(5) . . . . ?
C84 C85 C90 O11 175.0(5) . . . . ?
C86 C85 C90 O11 -3.6(9) . . . . ?
C84 C85 C90 C77 -5.0(8) . . . . ?
C86 C85 C90 C77 176.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C96 H96C O20 0.96 2.52 3.165(8) 124.6 .
C96 H96B O1 0.96 2.58 3.066(8) 111.5 .
C95 H95B O21 0.96 2.62 3.182(8) 117.8 .
C93 H93C O19 0.96 2.64 3.241(9) 121.0 .
O21 H21F O4 0.85 2.53 2.992(6) 115.3 .
O21 H21F N2 0.85 2.58 3.271(7) 139.2 .
O21 H21E O19 0.85 2.54 2.984(6) 113.3 .
O20 H20D N6 0.85 2.50 3.119(6) 130.6 .
O20 H20D N6 0.85 2.50 3.119(6) 130.6 .
O21 H21E O19 0.85 2.54 2.984(6) 113.3 .
O21 H21F N2 0.85 2.58 3.271(7) 139.2 .
O21 H21F O4 0.85 2.53 2.992(6) 115.3 .
C93 H93C O19 0.96 2.64 3.241(9) 121.0 .
C95 H95B O21 0.96 2.62 3.182(8) 117.8 .
C96 H96B O1 0.96 2.58 3.066(8) 111.5 .
C96 H96C O20 0.96 2.52 3.165(8) 124.6 .

_refine_diff_density_max         1.155
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.087

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_161215b
_database_code_depnum_ccdc_archive 'CCDC 1536895'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H145 Fe6 N6 O21 Y'
_chemical_formula_weight         2131.17

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.8699(15)
_cell_length_b                   19.3020(17)
_cell_length_c                   20.6676(18)
_cell_angle_alpha                70.1240(10)
_cell_angle_beta                 76.593(2)
_cell_angle_gamma                68.8370(10)
_cell_volume                     6550.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5196
_cell_measurement_theta_min      2.502
_cell_measurement_theta_max      25.7725

_exptl_crystal_description       block
_exptl_crystal_colour            black-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.136
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33593
_diffrn_reflns_av_unetI/netI     0.1767
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.242
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.003 0.000 1312 179 ' '
2 0.056 0.077 0.402 24 3 ' '
3 0.021 0.171 0.862 6 0 ' '
4 0.500 0.500 0.500 250 53 ' '
5 0.944 0.923 0.598 24 3 ' '
6 0.979 0.829 0.138 5 0 ' '
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             22742
_reflns_number_gt                9525
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22742
_refine_ls_number_parameters     1281
_refine_ls_number_restraints     518
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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
Y1 Y 0.58118(3) 0.72233(3) 0.25209(3) 0.04439(18) Uani 1 1 d . U . . .
Fe1 Fe 0.71060(5) 0.76458(4) 0.30625(4) 0.0450(2) Uani 1 1 d . . . . .
Fe2 Fe 0.77262(5) 0.74374(5) 0.14359(5) 0.0504(3) Uani 1 1 d . . . . .
Fe6 Fe 0.76548(4) 0.59963(4) 0.25443(4) 0.0420(2) Uani 1 1 d . . . . .
Fe4 Fe 0.44282(5) 0.68766(5) 0.20439(5) 0.0483(3) Uani 1 1 d . . . . .
Fe3 Fe 0.62966(5) 0.61386(5) 0.13744(4) 0.0460(2) Uani 1 1 d . . . . .
Fe5 Fe 0.57353(5) 0.51842(4) 0.27497(4) 0.0440(2) Uani 1 1 d . . . . .
N1 N 0.7768(3) 0.8276(3) 0.2310(3) 0.0557(14) Uani 1 1 d . . . . .
N2 N 0.6839(3) 0.7509(3) 0.0944(3) 0.0487(14) Uani 1 1 d . . . . .
N3 N 0.8059(3) 0.6063(3) 0.3397(2) 0.0424(13) Uani 1 1 d . . . . .
N4 N 0.4132(3) 0.5920(3) 0.2716(2) 0.0471(13) Uani 1 1 d . . . . .
N5 N 0.5353(3) 0.6591(3) 0.0788(3) 0.0547(14) Uani 1 1 d . . . . .
N6 N 0.6448(2) 0.5316(3) 0.3305(2) 0.0404(12) Uani 1 1 d . . . . .
O1 O 0.7038(2) 0.8314(2) 0.35947(19) 0.0524(11) Uani 1 1 d . . . . .
O2 O 0.7903(3) 0.8248(2) 0.1628(2) 0.0746(14) Uani 1 1 d . . . . .
O3 O 0.8235(2) 0.7699(2) 0.0524(2) 0.0610(12) Uani 1 1 d . . . . .
O4 O 0.6233(2) 0.7226(2) 0.13577(19) 0.0493(11) Uani 1 1 d . . . . .
O5 O 0.8264(2) 0.4946(2) 0.27956(19) 0.0454(10) Uani 1 1 d . . . . .
O6 O 0.7752(2) 0.6724(2) 0.3630(2) 0.0515(11) Uani 1 1 d . . . . .
O7 O 0.3353(2) 0.7367(2) 0.2015(2) 0.0585(12) Uani 1 1 d . . . . .
O8 O 0.4677(2) 0.5274(2) 0.3041(2) 0.0586(12) Uani 1 1 d . . . . .
O9 O 0.6901(2) 0.5998(2) 0.0526(2) 0.0538(11) Uani 1 1 d . . . . .
O10 O 0.4609(2) 0.6883(2) 0.1097(2) 0.0703(13) Uani 1 1 d . . . . .
O11 O 0.6015(2) 0.4131(2) 0.3302(2) 0.0480(11) Uani 1 1 d . . . . .
O12 O 0.66115(18) 0.60200(19) 0.31023(18) 0.0402(10) Uani 1 1 d . . . . .
O13 O 0.72599(19) 0.58007(19) 0.18186(18) 0.0504(11) Uani 1 1 d . . . . .
H13H H 0.7397 0.5310 0.1920 0.060 Uiso 1 1 d R U . . .
O14 O 0.71180(18) 0.71608(18) 0.23567(18) 0.0403(10) Uani 1 1 d . . . . .
C12' C 0.8909(18) 1.0072(17) 0.4371(9) 0.122(6) Uani 0.412(4) 1 d D . P A 2
H12A H 0.9334 1.0212 0.4408 0.183 Uiso 0.412(4) 1 calc R U P A 2
H12B H 0.8889 0.9601 0.4724 0.183 Uiso 0.412(4) 1 calc R U P A 2
H12C H 0.8442 1.0479 0.4430 0.183 Uiso 0.412(4) 1 calc R U P A 2
C13' C 0.8873(13) 1.0712(9) 0.3072(9) 0.119(6) Uani 0.412(4) 1 d D . P A 2
H13A H 0.9168 1.1008 0.3109 0.178 Uiso 0.412(4) 1 calc R U P A 2
H13B H 0.8339 1.1005 0.3106 0.178 Uiso 0.412(4) 1 calc R U P A 2
H13C H 0.9029 1.0599 0.2633 0.178 Uiso 0.412(4) 1 calc R U P A 2
C14' C 0.9822(9) 0.9409(10) 0.3508(13) 0.126(6) Uani 0.412(4) 1 d D . P A 2
H14A H 0.9910 0.9400 0.3034 0.189 Uiso 0.412(4) 1 calc R U P A 2
H14B H 0.9867 0.8896 0.3809 0.189 Uiso 0.412(4) 1 calc R U P A 2
H14C H 1.0193 0.9595 0.3587 0.189 Uiso 0.412(4) 1 calc R U P A 2
O15 O 0.55077(18) 0.62971(17) 0.22177(17) 0.0393(10) Uani 1 1 d . . . . .
O16 O 0.6030(2) 0.7732(2) 0.3282(2) 0.0537(11) Uani 1 1 d . . . . .
O17 O 0.4586(2) 0.7698(2) 0.2262(2) 0.0581(12) Uani 1 1 d . . . . .
O18 O 0.5088(2) 0.6713(2) 0.3603(2) 0.0649(13) Uani 1 1 d D . . . .
H18B H 0.5315 0.6230 0.3745 0.078 Uiso 1 1 d R U . . .
O19 O 0.5649(2) 0.8599(2) 0.1889(2) 0.0795(14) Uani 1 1 d . U . . .
H19B H 0.5915 0.8611 0.1495 0.095 Uiso 1 1 d R U . . .
H19C H 0.5855 0.8764 0.2107 0.095 Uiso 1 1 d R U . . .
O20 O 0.6147(2) 0.5084(2) 0.18228(19) 0.0498(11) Uani 1 1 d . . . . .
O21 O 0.8422(2) 0.6432(2) 0.18169(19) 0.0482(11) Uani 1 1 d . . . . .
C1 C 0.7474(3) 0.8702(3) 0.3639(3) 0.0441(16) Uani 1 1 d . . . . .
C2 C 0.7379(3) 0.8997(3) 0.4196(3) 0.0469(16) Uani 1 1 d . . . . .
C3 C 0.7875(4) 0.9389(3) 0.4176(4) 0.0599(19) Uani 1 1 d . . . . .
H3 H 0.7801 0.9588 0.4547 0.072 Uiso 1 1 calc R U . . .
C4 C 0.8477(4) 0.9517(3) 0.3654(4) 0.0598(19) Uani 1 1 d . . . . .
C5 C 0.8540(4) 0.9244(4) 0.3105(4) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.8911 0.9330 0.2729 0.081 Uiso 1 1 calc R U . . .
C6 C 0.8059(4) 0.8836(3) 0.3091(4) 0.0551(18) Uani 1 1 d . . . . .
C7 C 0.6710(4) 0.8947(4) 0.4783(4) 0.0580(18) Uani 1 1 d . U . . .
C8 C 0.6705(3) 0.8104(3) 0.5126(3) 0.072(2) Uani 1 1 d . U . . .
H8A H 0.7174 0.7801 0.5323 0.108 Uiso 1 1 calc R U . . .
H8B H 0.6660 0.7894 0.4783 0.108 Uiso 1 1 calc R U . . .
H8C H 0.6280 0.8091 0.5484 0.108 Uiso 1 1 calc R U . . .
C9 C 0.5958(3) 0.9436(4) 0.4470(4) 0.082(2) Uani 1 1 d . U . . .
H9A H 0.5532 0.9360 0.4813 0.123 Uiso 1 1 calc R U . . .
H9B H 0.5947 0.9281 0.4079 0.123 Uiso 1 1 calc R U . . .
H9C H 0.5927 0.9974 0.4323 0.123 Uiso 1 1 calc R U . . .
C10 C 0.6737(4) 0.9258(4) 0.5356(4) 0.093(2) Uani 1 1 d . U . . .
H10A H 0.6745 0.9784 0.5163 0.140 Uiso 1 1 calc R U . . .
H10B H 0.7190 0.8947 0.5576 0.140 Uiso 1 1 calc R U . . .
H10C H 0.6292 0.9241 0.5693 0.140 Uiso 1 1 calc R U . . .
C11 C 0.9004(5) 0.9955(5) 0.3658(5) 0.087(2) Uani 1 1 d D U . . .
C12 C 0.9256(12) 0.9750(12) 0.4339(9) 0.122(6) Uani 0.588(4) 1 d . U P A 1
H12D H 0.9591 0.9226 0.4447 0.183 Uiso 0.588(4) 1 calc R U P A 1
H12E H 0.8818 0.9795 0.4686 0.183 Uiso 0.588(4) 1 calc R U P A 1
H12F H 0.9523 1.0093 0.4328 0.183 Uiso 0.588(4) 1 calc R U P A 1
C13 C 0.8496(9) 1.0820(8) 0.3579(9) 0.119(6) Uani 0.588(4) 1 d . U P A 1
H13D H 0.8785 1.1102 0.3651 0.178 Uiso 0.588(4) 1 calc R U P A 1
H13E H 0.8049 1.0837 0.3917 0.178 Uiso 0.588(4) 1 calc R U P A 1
H13F H 0.8344 1.1049 0.3122 0.178 Uiso 0.588(4) 1 calc R U P A 1
C14 C 0.9740(9) 0.9874(9) 0.3140(9) 0.126(6) Uani 0.588(4) 1 d . U P A 1
H14D H 1.0093 1.0038 0.3276 0.189 Uiso 0.588(4) 1 calc R U P A 1
H14E H 0.9617 1.0192 0.2685 0.189 Uiso 0.588(4) 1 calc R U P A 1
H14F H 0.9968 0.9343 0.3137 0.189 Uiso 0.588(4) 1 calc R U P A 1
C15 C 0.8131(4) 0.8655(3) 0.2455(4) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.8483 0.8831 0.2100 0.079 Uiso 1 1 calc R U . . .
C16 C 0.8049(4) 0.8007(4) -0.0105(4) 0.0562(19) Uani 1 1 d . . . . .
C17 C 0.8548(4) 0.8290(4) -0.0680(4) 0.0603(19) Uani 1 1 d . . . . .
C18 C 0.8324(5) 0.8576(4) -0.1340(4) 0.071(2) Uani 1 1 d . . . . .
H18 H 0.8660 0.8765 -0.1706 0.086 Uiso 1 1 calc R U . . .
C19 C 0.7647(5) 0.8600(4) -0.1490(4) 0.075(2) Uani 1 1 d . . . . .
C20 C 0.7155(4) 0.8328(4) -0.0933(4) 0.073(2) Uani 1 1 d . . . . .
H20 H 0.6686 0.8334 -0.1011 0.087 Uiso 1 1 calc R U . . .
C21 C 0.7344(4) 0.8040(3) -0.0247(3) 0.0568(18) Uani 1 1 d . . . . .
C22 C 0.9331(5) 0.8260(4) -0.0553(4) 0.077(2) Uani 1 1 d . U . . .
C23 C 0.9825(4) 0.7416(4) -0.0319(4) 0.104(3) Uani 1 1 d . U . . .
H23A H 1.0338 0.7396 -0.0307 0.155 Uiso 1 1 calc R U . . .
H23B H 0.9832 0.7151 -0.0639 0.155 Uiso 1 1 calc R U . . .
H23C H 0.9616 0.7172 0.0135 0.155 Uiso 1 1 calc R U . . .
C24 C 0.9255(4) 0.8678(4) -0.0010(4) 0.097(3) Uani 1 1 d . U . . .
H24A H 0.9035 0.8415 0.0430 0.146 Uiso 1 1 calc R U . . .
H24B H 0.8932 0.9203 -0.0155 0.146 Uiso 1 1 calc R U . . .
H24C H 0.9753 0.8675 0.0032 0.146 Uiso 1 1 calc R U . . .
C25 C 0.9769(4) 0.8676(4) -0.1244(4) 0.103(3) Uani 1 1 d . U . . .
H25A H 0.9492 0.9218 -0.1381 0.154 Uiso 1 1 calc R U . . .
H25B H 0.9807 0.8451 -0.1604 0.154 Uiso 1 1 calc R U . . .
H25C H 1.0274 0.8609 -0.1163 0.154 Uiso 1 1 calc R U . . .
C26 C 0.7477(5) 0.8869(4) -0.2234(4) 0.090(3) Uani 1 1 d D U . . .
C27 C 0.7544(10) 0.9690(7) -0.2617(8) 0.128(5) Uani 0.588(4) 1 d D U P A 1
H27A H 0.7272 0.9910 -0.3015 0.192 Uiso 0.588(4) 1 calc R U P A 1
H27B H 0.8073 0.9658 -0.2763 0.192 Uiso 0.588(4) 1 calc R U P A 1
H27C H 0.7327 1.0013 -0.2309 0.192 Uiso 0.588(4) 1 calc R U P A 1
C28 C 0.7989(9) 0.8287(9) -0.2625(9) 0.139(6) Uani 0.588(4) 1 d D U P A 1
H28A H 0.8012 0.7772 -0.2339 0.208 Uiso 0.588(4) 1 calc R U P A 1
H28B H 0.8495 0.8336 -0.2740 0.208 Uiso 0.588(4) 1 calc R U P A 1
H28C H 0.7783 0.8387 -0.3043 0.208 Uiso 0.588(4) 1 calc R U P A 1
C29 C 0.6644(7) 0.8926(10) -0.2269(9) 0.156(7) Uani 0.588(4) 1 d D U P A 1
H29A H 0.6293 0.9254 -0.1996 0.233 Uiso 0.588(4) 1 calc R U P A 1
H29B H 0.6584 0.8419 -0.2090 0.233 Uiso 0.588(4) 1 calc R U P A 1
H29C H 0.6538 0.9142 -0.2742 0.233 Uiso 0.588(4) 1 calc R U P A 1
C27' C 0.8167(9) 0.9106(13) -0.2727(10) 0.128(5) Uani 0.412(4) 1 d D . P A 2
H27D H 0.8126 0.9151 -0.3195 0.192 Uiso 0.412(4) 1 calc R U P A 2
H27E H 0.8638 0.8718 -0.2590 0.192 Uiso 0.412(4) 1 calc R U P A 2
H27F H 0.8161 0.9594 -0.2698 0.192 Uiso 0.412(4) 1 calc R U P A 2
C28' C 0.7428(15) 0.8189(11) -0.2416(14) 0.139(6) Uani 0.412(4) 1 d D . P A 2
H28D H 0.6912 0.8166 -0.2295 0.208 Uiso 0.412(4) 1 calc R U P A 2
H28E H 0.7767 0.7716 -0.2165 0.208 Uiso 0.412(4) 1 calc R U P A 2
H28F H 0.7574 0.8254 -0.2905 0.208 Uiso 0.412(4) 1 calc R U P A 2
C29' C 0.6763(10) 0.9552(11) -0.2298(13) 0.156(7) Uani 0.412(4) 1 d D . P A 2
H29D H 0.6843 0.9960 -0.2703 0.233 Uiso 0.412(4) 1 calc R U P A 2
H29E H 0.6643 0.9732 -0.1894 0.233 Uiso 0.412(4) 1 calc R U P A 2
H29F H 0.6346 0.9401 -0.2338 0.233 Uiso 0.412(4) 1 calc R U P A 2
C30 C 0.6793(4) 0.7758(3) 0.0289(4) 0.0573(18) Uani 1 1 d . . . . .
H30 H 0.6361 0.7756 0.0148 0.069 Uiso 1 1 calc R U . . .
C31 C 0.8826(3) 0.4507(4) 0.3183(3) 0.0441(16) Uani 1 1 d . . . . .
C32 C 0.9258(3) 0.3737(4) 0.3132(3) 0.0491(17) Uani 1 1 d . . . . .
C33 C 0.9850(4) 0.3332(3) 0.3535(4) 0.0619(19) Uani 1 1 d . . . . .
H33 H 1.0139 0.2840 0.3498 0.074 Uiso 1 1 calc R U . . .
C34 C 1.0050(4) 0.3602(4) 0.3997(4) 0.0596(19) Uani 1 1 d . . . . .
C35 C 0.9611(3) 0.4314(4) 0.4061(3) 0.0574(18) Uani 1 1 d . . . . .
H35 H 0.9714 0.4501 0.4377 0.069 Uiso 1 1 calc R U . . .
C36 C 0.8998(3) 0.4783(3) 0.3662(3) 0.0452(16) Uani 1 1 d . . . . .
C37 C 0.9083(4) 0.3392(3) 0.2644(4) 0.0598(19) Uani 1 1 d . U . . .
C38 C 0.9608(4) 0.2560(3) 0.2682(4) 0.097(3) Uani 1 1 d . U . . .
H38A H 0.9434 0.2347 0.2413 0.145 Uiso 1 1 calc R U . . .
H38B H 0.9594 0.2248 0.3156 0.145 Uiso 1 1 calc R U . . .
H38C H 1.0123 0.2565 0.2501 0.145 Uiso 1 1 calc R U . . .
C39 C 0.9189(4) 0.3870(4) 0.1889(4) 0.087(2) Uani 1 1 d . U . . .
H39A H 0.8803 0.4367 0.1821 0.131 Uiso 1 1 calc R U . . .
H39B H 0.9144 0.3605 0.1590 0.131 Uiso 1 1 calc R U . . .
H39C H 0.9687 0.3939 0.1781 0.131 Uiso 1 1 calc R U . . .
C40 C 0.8235(3) 0.3361(3) 0.2847(3) 0.074(2) Uani 1 1 d . U . . .
H40A H 0.7887 0.3877 0.2782 0.112 Uiso 1 1 calc R U . . .
H40B H 0.8166 0.3070 0.3324 0.112 Uiso 1 1 calc R U . . .
H40C H 0.8136 0.3115 0.2559 0.112 Uiso 1 1 calc R U . . .
C41 C 1.0743(4) 0.3107(4) 0.4385(4) 0.089(3) Uani 1 1 d D U . . .
C42 C 1.1436(5) 0.3174(7) 0.3789(5) 0.086(4) Uani 0.588(4) 1 d D U P A 1
H42A H 1.1905 0.2819 0.3960 0.129 Uiso 0.588(4) 1 calc R U P A 1
H42B H 1.1463 0.3693 0.3642 0.129 Uiso 0.588(4) 1 calc R U P A 1
H42C H 1.1358 0.3051 0.3403 0.129 Uiso 0.588(4) 1 calc R U P A 1
C43 C 1.0798(9) 0.2253(6) 0.4673(9) 0.142(6) Uani 0.588(4) 1 d D U P A 1
H43A H 1.1265 0.1969 0.4878 0.213 Uiso 0.588(4) 1 calc R U P A 1
H43B H 1.0797 0.2058 0.4304 0.213 Uiso 0.588(4) 1 calc R U P A 1
H43C H 1.0369 0.2195 0.5018 0.213 Uiso 0.588(4) 1 calc R U P A 1
C44 C 1.0811(9) 0.3460(9) 0.4924(7) 0.119(5) Uani 0.588(4) 1 d D U P A 1
H44A H 1.0398 0.3428 0.5294 0.178 Uiso 0.588(4) 1 calc R U P A 1
H44B H 1.0785 0.3993 0.4708 0.178 Uiso 0.588(4) 1 calc R U P A 1
H44C H 1.1291 0.3179 0.5107 0.178 Uiso 0.588(4) 1 calc R U P A 1
C42' C 1.1054(12) 0.3577(12) 0.4657(10) 0.086(4) Uani 0.412(4) 1 d D . P A 2
H42D H 1.0636 0.3988 0.4788 0.129 Uiso 0.412(4) 1 calc R U P A 2
H42E H 1.1406 0.3791 0.4299 0.129 Uiso 0.412(4) 1 calc R U P A 2
H42F H 1.1313 0.3244 0.5053 0.129 Uiso 0.412(4) 1 calc R U P A 2
C43' C 1.1347(10) 0.2525(11) 0.4033(10) 0.142(6) Uani 0.412(4) 1 d D . P A 2
H43D H 1.1835 0.2403 0.4180 0.213 Uiso 0.412(4) 1 calc R U P A 2
H43E H 1.1379 0.2745 0.3539 0.213 Uiso 0.412(4) 1 calc R U P A 2
H43F H 1.1206 0.2061 0.4159 0.213 Uiso 0.412(4) 1 calc R U P A 2
C44' C 1.0392(10) 0.2589(10) 0.5078(8) 0.119(5) Uani 0.412(4) 1 d D . P A 2
H44D H 1.0050 0.2392 0.4964 0.178 Uiso 0.412(4) 1 calc R U P A 2
H44E H 1.0116 0.2899 0.5388 0.178 Uiso 0.412(4) 1 calc R U P A 2
H44F H 1.0799 0.2164 0.5297 0.178 Uiso 0.412(4) 1 calc R U P A 2
C45 C 0.8589(3) 0.5536(4) 0.3751(3) 0.0470(17) Uani 1 1 d . . . . .
H45 H 0.8718 0.5658 0.4097 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2725(4) 0.7158(4) 0.2208(3) 0.0507(17) Uani 1 1 d . . . . .
C47 C 0.2012(4) 0.7658(4) 0.1979(4) 0.0608(19) Uani 1 1 d . . . . .
C48 C 0.1375(4) 0.7399(4) 0.2224(4) 0.073(2) Uani 1 1 d . . . . .
H48 H 0.0908 0.7739 0.2083 0.088 Uiso 1 1 calc R U . . .
C49 C 0.1387(4) 0.6686(5) 0.2654(4) 0.078(2) Uani 1 1 d . . . . .
C50 C 0.2078(4) 0.6189(4) 0.2866(3) 0.070(2) Uani 1 1 d . . . . .
H50 H 0.2104 0.5699 0.3166 0.084 Uiso 1 1 calc R U . . .
C51 C 0.2755(3) 0.6413(4) 0.2636(3) 0.0495(17) Uani 1 1 d . . . . .
C52 C 0.0652(4) 0.6425(5) 0.2920(5) 0.112(3) Uani 1 1 d D U . . .
C53 C 0.0754(7) 0.5772(8) 0.2575(8) 0.133(5) Uani 0.588(4) 1 d D U P A 1
H53A H 0.1278 0.5448 0.2561 0.199 Uiso 0.588(4) 1 calc R U P A 1
H53B H 0.0619 0.6008 0.2112 0.199 Uiso 0.588(4) 1 calc R U P A 1
H53C H 0.0428 0.5464 0.2844 0.199 Uiso 0.588(4) 1 calc R U P A 1
C54 C -0.0105(6) 0.7020(7) 0.2801(9) 0.141(5) Uani 0.588(4) 1 d D U P A 1
H54A H -0.0504 0.6805 0.3068 0.211 Uiso 0.588(4) 1 calc R U P A 1
H54B H -0.0163 0.7182 0.2318 0.211 Uiso 0.588(4) 1 calc R U P A 1
H54C H -0.0137 0.7458 0.2941 0.211 Uiso 0.588(4) 1 calc R U P A 1
C55 C 0.0647(8) 0.5981(8) 0.3716(5) 0.110(5) Uani 0.588(4) 1 d D U P A 1
H55A H 0.0173 0.5866 0.3893 0.165 Uiso 0.588(4) 1 calc R U P A 1
H55B H 0.0700 0.6300 0.3960 0.165 Uiso 0.588(4) 1 calc R U P A 1
H55C H 0.1066 0.5508 0.3781 0.165 Uiso 0.588(4) 1 calc R U P A 1
C53' C 0.0698(13) 0.5673(8) 0.3479(9) 0.133(5) Uani 0.412(4) 1 d D . P A 2
H53D H 0.0212 0.5709 0.3762 0.199 Uiso 0.412(4) 1 calc R U P A 2
H53E H 0.1084 0.5569 0.3761 0.199 Uiso 0.412(4) 1 calc R U P A 2
H53F H 0.0829 0.5260 0.3271 0.199 Uiso 0.412(4) 1 calc R U P A 2
C54' C 0.0307(12) 0.6559(13) 0.2263(7) 0.141(5) Uani 0.412(4) 1 d D U P A 2
H54D H -0.0080 0.6308 0.2384 0.211 Uiso 0.412(4) 1 calc R U P A 2
H54E H 0.0704 0.6349 0.1933 0.211 Uiso 0.412(4) 1 calc R U P A 2
H54F H 0.0084 0.7105 0.2063 0.211 Uiso 0.412(4) 1 calc R U P A 2
C55' C 0.0085(9) 0.7100(8) 0.3244(10) 0.110(5) Uani 0.412(4) 1 d D . P A 2
H55D H 0.0342 0.7179 0.3551 0.165 Uiso 0.412(4) 1 calc R U P A 2
H55E H -0.0360 0.6957 0.3499 0.165 Uiso 0.412(4) 1 calc R U P A 2
H55F H -0.0067 0.7569 0.2879 0.165 Uiso 0.412(4) 1 calc R U P A 2
C56 C 0.1914(4) 0.8477(5) 0.1492(5) 0.082(2) Uani 1 1 d . U . . .
C57 C 0.2032(4) 0.8995(4) 0.1853(4) 0.120(3) Uani 1 1 d . U . . .
H57A H 0.2558 0.8823 0.1931 0.180 Uiso 1 1 calc R U . . .
H57B H 0.1710 0.8966 0.2289 0.180 Uiso 1 1 calc R U . . .
H57C H 0.1901 0.9521 0.1565 0.180 Uiso 1 1 calc R U . . .
C58 C 0.2487(5) 0.8446(4) 0.0837(5) 0.135(4) Uani 1 1 d . U . . .
H58A H 0.2438 0.8962 0.0540 0.203 Uiso 1 1 calc R U . . .
H58B H 0.2386 0.8151 0.0597 0.203 Uiso 1 1 calc R U . . .
H58C H 0.2998 0.8205 0.0961 0.203 Uiso 1 1 calc R U . . .
C59 C 0.1120(4) 0.8889(4) 0.1218(4) 0.127(3) Uani 1 1 d . U . . .
H59A H 0.0723 0.8928 0.1602 0.191 Uiso 1 1 calc R U . . .
H59B H 0.1044 0.8595 0.0961 0.191 Uiso 1 1 calc R U . . .
H59C H 0.1104 0.9399 0.0920 0.191 Uiso 1 1 calc R U . . .
C60 C 0.3454(4) 0.5858(3) 0.2877(3) 0.0522(18) Uani 1 1 d . . . . .
H60 H 0.3411 0.5393 0.3190 0.063 Uiso 1 1 calc R U . . .
C61 C 0.6809(4) 0.6086(4) -0.0122(4) 0.0558(18) Uani 1 1 d . . . . .
C62 C 0.7441(4) 0.5852(4) -0.0615(4) 0.063(2) Uani 1 1 d . . . . .
C63 C 0.7277(5) 0.5950(4) -0.1268(4) 0.077(2) Uani 1 1 d . . . . .
H63 H 0.7689 0.5791 -0.1588 0.093 Uiso 1 1 calc R U . . .
C64 C 0.6550(5) 0.6264(5) -0.1490(4) 0.088(3) Uani 1 1 d . . . . .
C65 C 0.5959(4) 0.6479(4) -0.0995(4) 0.087(2) Uani 1 1 d . . . . .
H65 H 0.5461 0.6684 -0.1109 0.104 Uiso 1 1 calc R U . . .
C66 C 0.6075(4) 0.6402(4) -0.0328(4) 0.066(2) Uani 1 1 d . . . . .
C67 C 0.6389(5) 0.6341(6) -0.2217(4) 0.117(3) Uani 1 1 d D U . . .
C68 C 0.7021(7) 0.5721(8) -0.2523(8) 0.138(6) Uani 0.588(4) 1 d D U P A 1
H68A H 0.6944 0.5802 -0.2990 0.207 Uiso 0.588(4) 1 calc R U P A 1
H68B H 0.6996 0.5215 -0.2247 0.207 Uiso 0.588(4) 1 calc R U P A 1
H68C H 0.7514 0.5760 -0.2523 0.207 Uiso 0.588(4) 1 calc R U P A 1
C69 C 0.6323(10) 0.7150(7) -0.2696(8) 0.142(6) Uani 0.588(4) 1 d D U P A 1
H69A H 0.6799 0.7252 -0.2761 0.213 Uiso 0.588(4) 1 calc R U P A 1
H69B H 0.5923 0.7522 -0.2495 0.213 Uiso 0.588(4) 1 calc R U P A 1
H69C H 0.6203 0.7188 -0.3136 0.213 Uiso 0.588(4) 1 calc R U P A 1
C70 C 0.5641(7) 0.6139(10) -0.2122(10) 0.130(6) Uani 0.588(4) 1 d D U P A 1
H70A H 0.5216 0.6532 -0.1972 0.195 Uiso 0.588(4) 1 calc R U P A 1
H70B H 0.5679 0.5648 -0.1780 0.195 Uiso 0.588(4) 1 calc R U P A 1
H70C H 0.5565 0.6112 -0.2555 0.195 Uiso 0.588(4) 1 calc R U P A 1
C68' C 0.7131(9) 0.6292(14) -0.2711(11) 0.138(6) Uani 0.412(4) 1 d D . P A 2
H68D H 0.7024 0.6410 -0.3176 0.207 Uiso 0.412(4) 1 calc R U P A 2
H68E H 0.7482 0.5779 -0.2581 0.207 Uiso 0.412(4) 1 calc R U P A 2
H68F H 0.7354 0.6658 -0.2690 0.207 Uiso 0.412(4) 1 calc R U P A 2
C69' C 0.5857(12) 0.7190(8) -0.2455(12) 0.142(6) Uani 0.412(4) 1 d D . P A 2
H69D H 0.6097 0.7539 -0.2428 0.213 Uiso 0.412(4) 1 calc R U P A 2
H69E H 0.5377 0.7248 -0.2159 0.213 Uiso 0.412(4) 1 calc R U P A 2
H69F H 0.5768 0.7305 -0.2925 0.213 Uiso 0.412(4) 1 calc R U P A 2
C70' C 0.5965(12) 0.5807(13) -0.2240(16) 0.130(6) Uani 0.412(4) 1 d D . P A 2
H70D H 0.5555 0.6102 -0.2520 0.195 Uiso 0.412(4) 1 calc R U P A 2
H70E H 0.5759 0.5579 -0.1778 0.195 Uiso 0.412(4) 1 calc R U P A 2
H70F H 0.6314 0.5406 -0.2437 0.195 Uiso 0.412(4) 1 calc R U P A 2
C71 C 0.8260(4) 0.5530(4) -0.0434(4) 0.067(2) Uani 1 1 d . U . . .
C72 C 0.8852(4) 0.5299(4) -0.1041(4) 0.107(3) Uani 1 1 d . U . . .
H72A H 0.8698 0.4973 -0.1206 0.161 Uiso 1 1 calc R U . . .
H72B H 0.9346 0.5024 -0.0883 0.161 Uiso 1 1 calc R U . . .
H72C H 0.8879 0.5757 -0.1410 0.161 Uiso 1 1 calc R U . . .
C73 C 0.8481(4) 0.6112(4) -0.0240(4) 0.088(2) Uani 1 1 d . U . . .
H73A H 0.8487 0.6552 -0.0636 0.133 Uiso 1 1 calc R U . . .
H73B H 0.8981 0.5874 -0.0090 0.133 Uiso 1 1 calc R U . . .
H73C H 0.8115 0.6277 0.0129 0.133 Uiso 1 1 calc R U . . .
C74 C 0.8342(4) 0.4803(4) 0.0158(4) 0.104(3) Uani 1 1 d . U . . .
H74A H 0.8080 0.4933 0.0578 0.156 Uiso 1 1 calc R U . . .
H74B H 0.8875 0.4541 0.0205 0.156 Uiso 1 1 calc R U . . .
H74C H 0.8124 0.4471 0.0068 0.156 Uiso 1 1 calc R U . . .
C75 C 0.5390(4) 0.6645(4) 0.0138(4) 0.067(2) Uani 1 1 d . . . . .
H75 H 0.4928 0.6861 -0.0049 0.081 Uiso 1 1 calc R U . . .
C76 C 0.6418(3) 0.3689(3) 0.3824(3) 0.0422(16) Uani 1 1 d . . . . .
C77 C 0.6472(3) 0.2906(3) 0.4122(3) 0.0460(16) Uani 1 1 d . . . . .
C78 C 0.6957(4) 0.2463(3) 0.4638(3) 0.0552(18) Uani 1 1 d . . . . .
H78 H 0.6997 0.1941 0.4822 0.066 Uiso 1 1 calc R U . . .
C79 C 0.7387(3) 0.2753(4) 0.4896(3) 0.0528(18) Uani 1 1 d . . . . .
C80 C 0.7292(3) 0.3532(4) 0.4614(3) 0.0498(17) Uani 1 1 d . . . . .
H80 H 0.7555 0.3757 0.4772 0.060 Uiso 1 1 calc R U . . .
C81 C 0.6811(3) 0.4007(3) 0.4092(3) 0.0396(15) Uani 1 1 d . . . . .
C82 C 0.6014(4) 0.2526(3) 0.3900(4) 0.0603(19) Uani 1 1 d . U . . .
C83 C 0.6278(4) 0.2545(4) 0.3142(4) 0.089(2) Uani 1 1 d . U . . .
H83A H 0.6169 0.3073 0.2859 0.133 Uiso 1 1 calc R U . . .
H83B H 0.6013 0.2285 0.3006 0.133 Uiso 1 1 calc R U . . .
H83C H 0.6820 0.2288 0.3082 0.133 Uiso 1 1 calc R U . . .
C84 C 0.5155(3) 0.2959(3) 0.3993(3) 0.077(2) Uani 1 1 d . U . . .
H84A H 0.4996 0.2977 0.4465 0.115 Uiso 1 1 calc R U . . .
H84B H 0.4874 0.2694 0.3884 0.115 Uiso 1 1 calc R U . . .
H84C H 0.5056 0.3477 0.3689 0.115 Uiso 1 1 calc R U . . .
C85 C 0.6141(4) 0.1650(3) 0.4323(4) 0.093(2) Uani 1 1 d . U . . .
H85A H 0.6674 0.1364 0.4256 0.139 Uiso 1 1 calc R U . . .
H85B H 0.5845 0.1441 0.4163 0.139 Uiso 1 1 calc R U . . .
H85C H 0.5982 0.1611 0.4806 0.139 Uiso 1 1 calc R U . . .
C86 C 0.7977(3) 0.2238(4) 0.5408(3) 0.063(2) Uani 1 1 d D U . . .
C87 C 0.8675(7) 0.1777(8) 0.5000(9) 0.079(5) Uani 0.588(4) 1 d D U P A 1
H87A H 0.8943 0.2121 0.4681 0.119 Uiso 0.588(4) 1 calc R U P A 1
H87B H 0.8503 0.1544 0.4748 0.119 Uiso 0.588(4) 1 calc R U P A 1
H87C H 0.9012 0.1380 0.5317 0.119 Uiso 0.588(4) 1 calc R U P A 1
C88 C 0.8274(9) 0.2701(10) 0.5697(8) 0.108(6) Uani 0.588(4) 1 d D U P A 1
H88A H 0.7850 0.3102 0.5839 0.162 Uiso 0.588(4) 1 calc R U P A 1
H88B H 0.8620 0.2930 0.5345 0.162 Uiso 0.588(4) 1 calc R U P A 1
H88C H 0.8536 0.2362 0.6089 0.162 Uiso 0.588(4) 1 calc R U P A 1
C89 C 0.7668(12) 0.1636(8) 0.5989(8) 0.113(6) Uani 0.588(4) 1 d D U P A 1
H89A H 0.8087 0.1225 0.6203 0.169 Uiso 0.588(4) 1 calc R U P A 1
H89B H 0.7397 0.1430 0.5799 0.169 Uiso 0.588(4) 1 calc R U P A 1
H89C H 0.7327 0.1877 0.6330 0.169 Uiso 0.588(4) 1 calc R U P A 1
C87' C 0.8776(9) 0.2133(13) 0.5008(13) 0.079(5) Uani 0.412(4) 1 d D . P A 2
H87D H 0.8869 0.2625 0.4821 0.119 Uiso 0.412(4) 1 calc R U P A 2
H87E H 0.8815 0.1924 0.4637 0.119 Uiso 0.412(4) 1 calc R U P A 2
H87F H 0.9148 0.1784 0.5314 0.119 Uiso 0.412(4) 1 calc R U P A 2
C88' C 0.7869(14) 0.2598(15) 0.5993(10) 0.108(6) Uani 0.412(4) 1 d D . P A 2
H88D H 0.8218 0.2258 0.6323 0.162 Uiso 0.412(4) 1 calc R U P A 2
H88E H 0.7352 0.2676 0.6220 0.162 Uiso 0.412(4) 1 calc R U P A 2
H88F H 0.7968 0.3088 0.5804 0.162 Uiso 0.412(4) 1 calc R U P A 2
C89' C 0.7857(18) 0.1434(10) 0.5709(13) 0.113(6) Uani 0.412(4) 1 d D . P A 2
H89D H 0.8250 0.1090 0.5995 0.169 Uiso 0.412(4) 1 calc R U P A 2
H89E H 0.7880 0.1232 0.5337 0.169 Uiso 0.412(4) 1 calc R U P A 2
H89F H 0.7365 0.1481 0.5984 0.169 Uiso 0.412(4) 1 calc R U P A 2
C90 C 0.6808(3) 0.4796(3) 0.3801(3) 0.0408(15) Uani 1 1 d . . . . .
H90 H 0.7103 0.4952 0.3995 0.049 Uiso 1 1 calc R U . . .
C91 C 0.9125(3) 0.6003(3) 0.1499(3) 0.072(2) Uani 1 1 d . . . . .
H91A H 0.9017 0.5824 0.1163 0.108 Uiso 1 1 calc R U . . .
H91B H 0.9386 0.5568 0.1847 0.108 Uiso 1 1 calc R U . . .
H91C H 0.9443 0.6331 0.1273 0.108 Uiso 1 1 calc R U . . .
C92 C 0.6465(4) 0.4431(4) 0.1584(4) 0.097(3) Uani 1 1 d . . . . .
H92A H 0.6789 0.4025 0.1908 0.145 Uiso 1 1 calc R U . . .
H92B H 0.6763 0.4554 0.1141 0.145 Uiso 1 1 calc R U . . .
H92C H 0.6064 0.4261 0.1539 0.145 Uiso 1 1 calc R U . . .
C93 C 0.5496(3) 0.8081(4) 0.3774(4) 0.087(2) Uani 1 1 d . . . . .
H93A H 0.5616 0.7776 0.4233 0.130 Uiso 1 1 calc R U . . .
H93B H 0.4989 0.8112 0.3730 0.130 Uiso 1 1 calc R U . . .
H93C H 0.5520 0.8593 0.3692 0.130 Uiso 1 1 calc R U . . .
C94 C 0.4021(4) 0.8403(4) 0.2341(4) 0.100(3) Uani 1 1 d . . . . .
H94A H 0.3896 0.8746 0.1894 0.150 Uiso 1 1 calc R U . . .
H94B H 0.4218 0.8644 0.2566 0.150 Uiso 1 1 calc R U . . .
H94C H 0.3569 0.8293 0.2619 0.150 Uiso 1 1 calc R U . . .
C95 C 0.4308(3) 0.6833(4) 0.3900(4) 0.097(3) Uani 1 1 d D . . . .
H95A H 0.4027 0.7373 0.3750 0.146 Uiso 1 1 calc R U . . .
H95B H 0.4280 0.6668 0.4397 0.146 Uiso 1 1 calc R U . . .
H95C H 0.4091 0.6538 0.3755 0.146 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O17 2.277(4) . ?
Y1 O16 2.290(4) . ?
Y1 O4 2.350(4) . ?
Y1 O12 2.351(3) . ?
Y1 O15 2.364(3) . ?
Y1 O14 2.373(3) . ?
Y1 O18 2.428(4) . ?
Y1 O19 2.467(3) . ?
Fe1 O1 1.916(4) . ?
Fe1 O6 1.925(4) . ?
Fe1 O16 1.934(4) . ?
Fe1 O14 1.975(3) . ?
Fe1 N1 2.090(5) . ?
Fe2 O2 1.892(4) . ?
Fe2 O3 1.896(4) . ?
Fe2 O21 1.926(4) . ?
Fe2 O14 1.991(3) . ?
Fe2 N2 2.094(5) . ?
Fe6 O5 1.892(4) . ?
Fe6 O13 2.013(4) . ?
Fe6 O21 2.018(3) . ?
Fe6 O12 2.031(3) . ?
Fe6 O14 2.043(3) . ?
Fe6 N3 2.134(5) . ?
Fe4 O10 1.903(4) . ?
Fe4 O7 1.910(4) . ?
Fe4 O17 1.922(4) . ?
Fe4 O15 1.988(3) . ?
Fe4 N4 2.072(4) . ?
Fe3 O9 1.902(4) . ?
Fe3 O13 2.021(3) . ?
Fe3 O20 2.023(3) . ?
Fe3 O15 2.044(3) . ?
Fe3 O4 2.046(3) . ?
Fe3 N5 2.135(5) . ?
Fe5 O8 1.909(4) . ?
Fe5 O11 1.909(4) . ?
Fe5 O20 1.940(4) . ?
Fe5 O15 1.989(3) . ?
Fe5 N6 2.085(5) . ?
N1 C15 1.304(7) . ?
N1 O2 1.389(6) . ?
N2 C30 1.285(7) . ?
N2 O4 1.421(5) . ?
N3 C45 1.292(6) . ?
N3 O6 1.396(5) . ?
N4 C60 1.283(6) . ?
N4 O8 1.375(5) . ?
N5 C75 1.300(7) . ?
N5 O10 1.399(5) . ?
N6 C90 1.286(6) . ?
N6 O12 1.406(5) . ?
O1 C1 1.331(6) . ?
O3 C16 1.304(7) . ?
O5 C31 1.330(6) . ?
O7 C46 1.320(6) . ?
O9 C61 1.337(7) . ?
O11 C76 1.325(6) . ?
C12' C11 1.527(10) . ?
C13' C11 1.529(9) . ?
C14' C11 1.553(9) . ?
O16 C93 1.416(6) . ?
O17 C94 1.429(6) . ?
O18 C95 1.424(5) . ?
O20 C92 1.390(6) . ?
O21 C91 1.432(6) . ?
C1 C2 1.400(7) . ?
C1 C6 1.413(7) . ?
C2 C3 1.388(7) . ?
C2 C7 1.541(8) . ?
C3 C4 1.404(8) . ?
C4 C5 1.371(8) . ?
C4 C11 1.523(8) . ?
C5 C6 1.409(7) . ?
C6 C15 1.436(8) . ?
C7 C10 1.517(8) . ?
C7 C9 1.538(8) . ?
C7 C8 1.540(7) . ?
C11 C12 1.469(18) . ?
C11 C14 1.537(15) . ?
C11 C13 1.570(15) . ?
C16 C21 1.402(8) . ?
C16 C17 1.417(8) . ?
C17 C18 1.389(9) . ?
C17 C22 1.538(9) . ?
C18 C19 1.365(9) . ?
C19 C20 1.382(8) . ?
C19 C26 1.517(10) . ?
C20 C21 1.415(8) . ?
C21 C30 1.439(8) . ?
C22 C23 1.527(8) . ?
C22 C24 1.544(8) . ?
C22 C25 1.587(8) . ?
C26 C29' 1.501(9) . ?
C26 C28' 1.522(9) . ?
C26 C28 1.524(8) . ?
C26 C27 1.549(8) . ?
C26 C29 1.553(8) . ?
C26 C27' 1.562(9) . ?
C31 C36 1.413(7) . ?
C31 C32 1.441(7) . ?
C32 C33 1.381(8) . ?
C32 C37 1.530(8) . ?
C33 C34 1.404(8) . ?
C34 C35 1.359(7) . ?
C34 C41 1.526(8) . ?
C35 C36 1.420(7) . ?
C36 C45 1.432(7) . ?
C37 C39 1.529(8) . ?
C37 C38 1.540(7) . ?
C37 C40 1.575(7) . ?
C41 C43 1.522(8) . ?
C41 C43' 1.527(9) . ?
C41 C42' 1.538(9) . ?
C41 C44 1.539(8) . ?
C41 C42 1.584(8) . ?
C41 C44' 1.598(9) . ?
C46 C51 1.397(7) . ?
C46 C47 1.420(8) . ?
C47 C48 1.388(8) . ?
C47 C56 1.530(8) . ?
C48 C49 1.357(8) . ?
C49 C50 1.374(8) . ?
C49 C52 1.564(9) . ?
C50 C51 1.421(7) . ?
C51 C60 1.435(7) . ?
C52 C54 1.486(8) . ?
C52 C53' 1.505(9) . ?
C52 C54' 1.543(9) . ?
C52 C55 1.576(8) . ?
C52 C53 1.581(8) . ?
C52 C55' 1.596(9) . ?
C56 C58 1.529(10) . ?
C56 C57 1.533(9) . ?
C56 C59 1.558(8) . ?
C61 C66 1.398(8) . ?
C61 C62 1.423(8) . ?
C62 C63 1.390(8) . ?
C62 C71 1.527(9) . ?
C63 C64 1.401(9) . ?
C64 C65 1.373(9) . ?
C64 C67 1.549(10) . ?
C65 C66 1.396(9) . ?
C66 C75 1.452(8) . ?
C67 C69 1.516(8) . ?
C67 C68' 1.523(9) . ?
C67 C70' 1.535(9) . ?
C67 C68 1.546(8) . ?
C67 C70 1.549(8) . ?
C67 C69' 1.558(9) . ?
C71 C74 1.500(8) . ?
C71 C73 1.523(8) . ?
C71 C72 1.546(8) . ?
C76 C81 1.410(7) . ?
C76 C77 1.401(7) . ?
C77 C78 1.403(7) . ?
C77 C82 1.538(8) . ?
C78 C79 1.411(8) . ?
C79 C80 1.376(7) . ?
C79 C86 1.543(8) . ?
C80 C81 1.417(7) . ?
C81 C90 1.433(7) . ?
C82 C84 1.533(8) . ?
C82 C83 1.522(8) . ?
C82 C85 1.574(7) . ?
C86 C87' 1.521(9) . ?
C86 C88' 1.531(9) . ?
C86 C88 1.533(8) . ?
C86 C89 1.531(8) . ?
C86 C89' 1.541(9) . ?
C86 C87 1.545(8) . ?

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
O17 Y1 O16 114.48(14) . . ?
O17 Y1 O4 88.33(14) . . ?
O16 Y1 O4 136.55(12) . . ?
O17 Y1 O12 136.09(12) . . ?
O16 Y1 O12 87.41(13) . . ?
O4 Y1 O12 101.32(12) . . ?
O17 Y1 O15 69.71(12) . . ?
O16 Y1 O15 154.32(12) . . ?
O4 Y1 O15 66.73(11) . . ?
O12 Y1 O15 75.13(11) . . ?
O17 Y1 O14 155.60(12) . . ?
O16 Y1 O14 69.48(12) . . ?
O4 Y1 O14 75.41(12) . . ?
O12 Y1 O14 66.26(11) . . ?
O15 Y1 O14 118.00(11) . . ?
O17 Y1 O18 76.67(14) . . ?
O16 Y1 O18 76.56(13) . . ?
O4 Y1 O18 146.71(13) . . ?
O12 Y1 O18 72.07(12) . . ?
O15 Y1 O18 80.16(12) . . ?
O14 Y1 O18 126.37(13) . . ?
O17 Y1 O19 75.89(13) . . ?
O16 Y1 O19 75.02(14) . . ?
O4 Y1 O19 75.76(13) . . ?
O12 Y1 O19 148.02(12) . . ?
O15 Y1 O19 128.85(13) . . ?
O14 Y1 O19 82.46(12) . . ?
O18 Y1 O19 127.02(13) . . ?
O1 Fe1 O6 96.00(16) . . ?
O1 Fe1 O16 93.89(16) . . ?
O6 Fe1 O16 113.67(15) . . ?
O1 Fe1 O14 167.99(15) . . ?
O6 Fe1 O14 95.16(15) . . ?
O16 Fe1 O14 85.67(15) . . ?
O1 Fe1 N1 84.81(18) . . ?
O6 Fe1 N1 110.50(17) . . ?
O16 Fe1 N1 135.69(18) . . ?
O14 Fe1 N1 87.13(18) . . ?
O2 Fe2 O3 90.41(18) . . ?
O2 Fe2 O21 113.25(18) . . ?
O3 Fe2 O21 100.38(17) . . ?
O2 Fe2 O14 92.96(16) . . ?
O3 Fe2 O14 174.94(17) . . ?
O21 Fe2 O14 81.75(14) . . ?
O2 Fe2 N2 127.9(2) . . ?
O3 Fe2 N2 84.74(19) . . ?
O21 Fe2 N2 118.70(17) . . ?
O14 Fe2 N2 90.21(17) . . ?
O5 Fe6 O13 90.05(15) . . ?
O5 Fe6 O21 98.68(15) . . ?
O13 Fe6 O21 90.64(14) . . ?
O5 Fe6 O12 105.27(14) . . ?
O13 Fe6 O12 85.93(14) . . ?
O21 Fe6 O12 155.79(15) . . ?
O5 Fe6 O14 170.28(15) . . ?
O13 Fe6 O14 99.18(14) . . ?
O21 Fe6 O14 78.27(14) . . ?
O12 Fe6 O14 78.64(13) . . ?
O5 Fe6 N3 84.39(17) . . ?
O13 Fe6 N3 172.61(16) . . ?
O21 Fe6 N3 95.00(15) . . ?
O12 Fe6 N3 90.84(16) . . ?
O14 Fe6 N3 86.67(17) . . ?
O10 Fe4 O7 92.71(18) . . ?
O10 Fe4 O17 117.93(18) . . ?
O7 Fe4 O17 94.61(16) . . ?
O10 Fe4 O15 94.54(16) . . ?
O7 Fe4 O15 171.75(16) . . ?
O17 Fe4 O15 85.47(15) . . ?
O10 Fe4 N4 113.38(19) . . ?
O7 Fe4 N4 85.56(18) . . ?
O17 Fe4 N4 128.61(18) . . ?
O15 Fe4 N4 87.94(16) . . ?
O9 Fe3 O13 90.00(15) . . ?
O9 Fe3 O20 100.72(16) . . ?
O13 Fe3 O20 91.61(14) . . ?
O9 Fe3 O15 170.99(15) . . ?
O13 Fe3 O15 98.74(14) . . ?
O20 Fe3 O15 76.97(14) . . ?
O9 Fe3 O4 104.57(16) . . ?
O13 Fe3 O4 84.33(14) . . ?
O20 Fe3 O4 154.36(16) . . ?
O15 Fe3 O4 78.65(14) . . ?
O9 Fe3 N5 84.51(19) . . ?
O13 Fe3 N5 172.17(17) . . ?
O20 Fe3 N5 94.89(16) . . ?
O15 Fe3 N5 87.00(17) . . ?
O4 Fe3 N5 91.63(17) . . ?
O8 Fe5 O11 90.33(16) . . ?
O8 Fe5 O20 117.45(17) . . ?
O11 Fe5 O20 102.04(16) . . ?
O8 Fe5 O15 92.80(15) . . ?
O11 Fe5 O15 174.78(15) . . ?
O20 Fe5 O15 80.20(14) . . ?
O8 Fe5 N6 124.83(17) . . ?
O11 Fe5 N6 84.73(17) . . ?
O20 Fe5 N6 117.31(16) . . ?
O15 Fe5 N6 90.06(16) . . ?
C15 N1 O2 116.1(5) . . ?
C15 N1 Fe1 123.0(5) . . ?
O2 N1 Fe1 120.6(4) . . ?
C30 N2 O4 114.9(5) . . ?
C30 N2 Fe2 126.7(4) . . ?
O4 N2 Fe2 118.3(4) . . ?
C45 N3 O6 112.4(5) . . ?
C45 N3 Fe6 126.7(4) . . ?
O6 N3 Fe6 120.9(3) . . ?
C60 N4 O8 113.3(5) . . ?
C60 N4 Fe4 125.8(4) . . ?
O8 N4 Fe4 120.8(3) . . ?
C75 N5 O10 113.5(5) . . ?
C75 N5 Fe3 126.4(5) . . ?
O10 N5 Fe3 120.1(4) . . ?
C90 N6 O12 114.0(5) . . ?
C90 N6 Fe5 127.0(4) . . ?
O12 N6 Fe5 118.9(3) . . ?
C1 O1 Fe1 136.1(4) . . ?
N1 O2 Fe2 118.8(3) . . ?
C16 O3 Fe2 137.3(4) . . ?
N2 O4 Fe3 116.1(3) . . ?
N2 O4 Y1 124.3(3) . . ?
Fe3 O4 Y1 102.69(14) . . ?
C31 O5 Fe6 137.8(4) . . ?
N3 O6 Fe1 118.5(3) . . ?
C46 O7 Fe4 137.4(4) . . ?
N4 O8 Fe5 119.3(3) . . ?
C61 O9 Fe3 139.4(4) . . ?
N5 O10 Fe4 120.4(3) . . ?
C76 O11 Fe5 138.8(4) . . ?
N6 O12 Fe6 114.6(3) . . ?
N6 O12 Y1 124.8(3) . . ?
Fe6 O12 Y1 102.73(14) . . ?
Fe6 O13 Fe3 140.38(19) . . ?
Fe1 O14 Fe2 118.25(15) . . ?
Fe1 O14 Fe6 117.30(17) . . ?
Fe2 O14 Fe6 94.66(14) . . ?
Fe1 O14 Y1 100.30(14) . . ?
Fe2 O14 Y1 124.48(16) . . ?
Fe6 O14 Y1 101.63(12) . . ?
Fe4 O15 Fe5 116.99(15) . . ?
Fe4 O15 Fe3 117.07(17) . . ?
Fe5 O15 Fe3 96.46(14) . . ?
Fe4 O15 Y1 99.82(13) . . ?
Fe5 O15 Y1 124.37(16) . . ?
Fe3 O15 Y1 102.28(13) . . ?
C93 O16 Fe1 126.8(3) . . ?
C93 O16 Y1 128.5(3) . . ?
Fe1 O16 Y1 104.54(17) . . ?
C94 O17 Fe4 126.9(4) . . ?
C94 O17 Y1 127.6(4) . . ?
Fe4 O17 Y1 104.99(16) . . ?
C95 O18 Y1 138.2(4) . . ?
C92 O20 Fe5 130.6(4) . . ?
C92 O20 Fe3 128.0(4) . . ?
Fe5 O20 Fe3 98.74(16) . . ?
C91 O21 Fe2 129.7(3) . . ?
C91 O21 Fe6 126.9(3) . . ?
Fe2 O21 Fe6 97.51(16) . . ?
O1 C1 C2 123.6(6) . . ?
O1 C1 C6 118.6(6) . . ?
C2 C1 C6 117.8(6) . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 C7 120.8(6) . . ?
C1 C2 C7 121.5(5) . . ?
C2 C3 C4 126.6(6) . . ?
C5 C4 C3 114.3(6) . . ?
C5 C4 C11 121.2(7) . . ?
C3 C4 C11 124.4(7) . . ?
C4 C5 C6 122.1(6) . . ?
C5 C6 C1 121.5(6) . . ?
C5 C6 C15 116.3(6) . . ?
C1 C6 C15 121.8(6) . . ?
C10 C7 C9 107.7(5) . . ?
C10 C7 C8 106.9(5) . . ?
C9 C7 C8 109.7(5) . . ?
C10 C7 C2 113.1(5) . . ?
C9 C7 C2 108.0(5) . . ?
C8 C7 C2 111.3(5) . . ?
C12 C11 C14 105.6(13) . . ?
C12' C11 C13' 113.2(11) . . ?
C12 C11 C4 113.2(12) . . ?
C12' C11 C4 110.5(16) . . ?
C14 C11 C4 116.8(9) . . ?
C13' C11 C4 110.2(10) . . ?
C12' C11 C14' 109.5(11) . . ?
C13' C11 C14' 109.0(10) . . ?
C4 C11 C14' 104.0(10) . . ?
C12 C11 C13 100.8(11) . . ?
C14 C11 C13 112.9(9) . . ?
C4 C11 C13 106.6(8) . . ?
N1 C15 C6 128.6(6) . . ?
O3 C16 C21 120.5(6) . . ?
O3 C16 C17 122.9(7) . . ?
C21 C16 C17 116.5(7) . . ?
C18 C17 C16 119.6(7) . . ?
C18 C17 C22 121.9(7) . . ?
C16 C17 C22 118.5(7) . . ?
C19 C18 C17 124.7(7) . . ?
C18 C19 C20 116.1(7) . . ?
C18 C19 C26 121.0(7) . . ?
C20 C19 C26 122.8(8) . . ?
C19 C20 C21 121.8(7) . . ?
C16 C21 C20 121.2(7) . . ?
C16 C21 C30 122.0(6) . . ?
C20 C21 C30 116.8(7) . . ?
C23 C22 C24 110.1(7) . . ?
C23 C22 C17 109.3(6) . . ?
C24 C22 C17 112.2(6) . . ?
C23 C22 C25 107.7(6) . . ?
C24 C22 C25 106.5(5) . . ?
C17 C22 C25 110.9(6) . . ?
C29' C26 C28' 114.6(11) . . ?
C29' C26 C19 107.7(11) . . ?
C28' C26 C19 108.8(12) . . ?
C19 C26 C28 110.8(9) . . ?
C19 C26 C27 112.1(8) . . ?
C28 C26 C27 111.2(8) . . ?
C19 C26 C29 111.4(9) . . ?
C28 C26 C29 105.5(9) . . ?
C27 C26 C29 105.5(8) . . ?
C29' C26 C27' 110.4(10) . . ?
C28' C26 C27' 106.2(10) . . ?
C19 C26 C27' 109.0(10) . . ?
N2 C30 C21 126.5(6) . . ?
O5 C31 C36 120.5(6) . . ?
O5 C31 C32 120.5(6) . . ?
C36 C31 C32 119.0(6) . . ?
C33 C32 C31 116.7(6) . . ?
C33 C32 C37 121.7(6) . . ?
C31 C32 C37 121.7(6) . . ?
C32 C33 C34 125.5(6) . . ?
C35 C34 C33 116.7(6) . . ?
C35 C34 C41 123.4(7) . . ?
C33 C34 C41 119.9(6) . . ?
C34 C35 C36 122.1(6) . . ?
C31 C36 C35 119.9(6) . . ?
C31 C36 C45 122.5(6) . . ?
C35 C36 C45 117.6(6) . . ?
C32 C37 C39 111.2(5) . . ?
C32 C37 C38 112.8(6) . . ?
C39 C37 C38 106.6(6) . . ?
C32 C37 C40 109.5(5) . . ?
C39 C37 C40 109.6(6) . . ?
C38 C37 C40 107.0(5) . . ?
C43 C41 C34 113.7(8) . . ?
C34 C41 C43' 114.8(10) . . ?
C34 C41 C42' 113.1(10) . . ?
C43' C41 C42' 115.6(10) . . ?
C43 C41 C44 113.6(9) . . ?
C34 C41 C44 111.8(9) . . ?
C43 C41 C42 107.3(8) . . ?
C34 C41 C42 102.2(6) . . ?
C44 C41 C42 107.3(8) . . ?
C34 C41 C44' 103.5(9) . . ?
C43' C41 C44' 104.8(9) . . ?
C42' C41 C44' 103.2(9) . . ?
N3 C45 C36 126.4(6) . . ?
O7 C46 C51 119.9(5) . . ?
O7 C46 C47 122.3(6) . . ?
C51 C46 C47 117.8(6) . . ?
C48 C47 C46 118.5(6) . . ?
C48 C47 C56 119.0(6) . . ?
C46 C47 C56 122.5(6) . . ?
C49 C48 C47 124.6(6) . . ?
C48 C49 C50 117.5(6) . . ?
C48 C49 C52 122.6(7) . . ?
C50 C49 C52 119.9(7) . . ?
C49 C50 C51 121.1(6) . . ?
C46 C51 C50 120.5(6) . . ?
C46 C51 C60 121.9(5) . . ?
C50 C51 C60 117.6(6) . . ?
C53' C52 C54' 117.8(10) . . ?
C54 C52 C49 118.4(8) . . ?
C53' C52 C49 118.6(10) . . ?
C54' C52 C49 105.6(10) . . ?
C54 C52 C55 109.1(9) . . ?
C49 C52 C55 109.1(8) . . ?
C54 C52 C53 109.1(9) . . ?
C49 C52 C53 106.8(7) . . ?
C55 C52 C53 103.3(8) . . ?
C53' C52 C55' 106.9(10) . . ?
C54' C52 C55' 103.8(9) . . ?
C49 C52 C55' 101.9(8) . . ?
C58 C56 C57 110.1(7) . . ?
C58 C56 C47 109.7(6) . . ?
C57 C56 C47 110.6(6) . . ?
C58 C56 C59 104.2(7) . . ?
C57 C56 C59 107.5(7) . . ?
C47 C56 C59 114.6(6) . . ?
N4 C60 C51 128.4(6) . . ?
O9 C61 C66 120.0(6) . . ?
O9 C61 C62 121.7(6) . . ?
C66 C61 C62 118.3(7) . . ?
C63 C62 C61 116.8(7) . . ?
C63 C62 C71 122.1(7) . . ?
C61 C62 C71 121.1(6) . . ?
C62 C63 C64 126.2(7) . . ?
C65 C64 C63 114.7(7) . . ?
C65 C64 C67 120.7(8) . . ?
C63 C64 C67 124.5(8) . . ?
C64 C65 C66 122.6(7) . . ?
C65 C66 C61 121.3(7) . . ?
C65 C66 C75 115.9(7) . . ?
C61 C66 C75 122.7(6) . . ?
C68' C67 C70' 113.5(11) . . ?
C69 C67 C68 111.4(8) . . ?
C69 C67 C70 111.2(10) . . ?
C68 C67 C70 105.2(8) . . ?
C69 C67 C64 111.2(10) . . ?
C68' C67 C64 109.0(11) . . ?
C70' C67 C64 115.9(14) . . ?
C68 C67 C64 110.0(9) . . ?
C70 C67 C64 107.7(10) . . ?
C68' C67 C69' 106.4(10) . . ?
C70' C67 C69' 107.3(11) . . ?
C64 C67 C69' 103.9(12) . . ?
C74 C71 C73 109.5(6) . . ?
C74 C71 C62 109.5(6) . . ?
C73 C71 C62 111.9(6) . . ?
C74 C71 C72 106.0(6) . . ?
C73 C71 C72 107.6(6) . . ?
C62 C71 C72 112.1(6) . . ?
N5 C75 C66 126.8(6) . . ?
O11 C76 C81 119.8(5) . . ?
O11 C76 C77 122.1(6) . . ?
C81 C76 C77 118.1(6) . . ?
C78 C77 C76 118.6(6) . . ?
C78 C77 C82 119.8(5) . . ?
C76 C77 C82 121.6(6) . . ?
C77 C78 C79 124.8(6) . . ?
C80 C79 C78 115.0(6) . . ?
C80 C79 C86 121.2(6) . . ?
C78 C79 C86 123.6(6) . . ?
C79 C80 C81 122.6(6) . . ?
C76 C81 C80 120.7(5) . . ?
C76 C81 C90 121.7(5) . . ?
C80 C81 C90 117.3(6) . . ?
C84 C82 C83 109.6(6) . . ?
C84 C82 C77 110.5(5) . . ?
C83 C82 C77 109.0(5) . . ?
C84 C82 C85 108.2(5) . . ?
C83 C82 C85 106.7(5) . . ?
C77 C82 C85 112.8(5) . . ?
C87' C86 C88' 112.0(11) . . ?
C88 C86 C89 111.6(9) . . ?
C87' C86 C79 108.5(12) . . ?
C88' C86 C79 110.2(12) . . ?
C88 C86 C79 113.3(9) . . ?
C89 C86 C79 111.4(10) . . ?
C87' C86 C89' 107.8(10) . . ?
C88' C86 C89' 110.0(11) . . ?
C79 C86 C89' 108.2(15) . . ?
C88 C86 C87 106.7(8) . . ?
C89 C86 C87 106.3(8) . . ?
C79 C86 C87 107.0(9) . . ?
N6 C90 C81 127.9(6) . . ?

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 N1 O2 Fe2 157.1(4) . . . . ?
Fe1 N1 O2 Fe2 -16.8(6) . . . . ?
O3 Fe2 O2 N1 -168.3(4) . . . . ?
O21 Fe2 O2 N1 -66.8(4) . . . . ?
O14 Fe2 O2 N1 15.5(4) . . . . ?
N2 Fe2 O2 N1 108.0(4) . . . . ?
O2 Fe2 O3 C16 -109.6(6) . . . . ?
O21 Fe2 O3 C16 136.7(6) . . . . ?
N2 Fe2 O3 C16 18.4(6) . . . . ?
C30 N2 O4 Fe3 78.1(5) . . . . ?
Fe2 N2 O4 Fe3 -99.1(3) . . . . ?
C30 N2 O4 Y1 -152.8(4) . . . . ?
Fe2 N2 O4 Y1 30.0(4) . . . . ?
O13 Fe6 O5 C31 169.0(5) . . . . ?
O21 Fe6 O5 C31 78.4(5) . . . . ?
O12 Fe6 O5 C31 -105.2(5) . . . . ?
N3 Fe6 O5 C31 -15.8(5) . . . . ?
C45 N3 O6 Fe1 167.8(3) . . . . ?
Fe6 N3 O6 Fe1 -12.0(4) . . . . ?
C60 N4 O8 Fe5 169.3(4) . . . . ?
Fe4 N4 O8 Fe5 -11.0(5) . . . . ?
C75 N5 O10 Fe4 -179.0(4) . . . . ?
Fe3 N5 O10 Fe4 -0.3(5) . . . . ?
C90 N6 O12 Fe6 74.4(5) . . . . ?
Fe5 N6 O12 Fe6 -101.4(3) . . . . ?
C90 N6 O12 Y1 -157.8(3) . . . . ?
Fe5 N6 O12 Y1 26.5(4) . . . . ?
Fe1 O1 C1 C2 -163.2(4) . . . . ?
Fe1 O1 C1 C6 17.8(8) . . . . ?
O1 C1 C2 C3 179.9(5) . . . . ?
C6 C1 C2 C3 -1.1(8) . . . . ?
O1 C1 C2 C7 -4.9(9) . . . . ?
C6 C1 C2 C7 174.2(5) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C7 C2 C3 C4 -176.1(6) . . . . ?
C2 C3 C4 C5 2.8(10) . . . . ?
C2 C3 C4 C11 179.9(6) . . . . ?
C3 C4 C5 C6 -3.0(9) . . . . ?
C11 C4 C5 C6 179.9(6) . . . . ?
C4 C5 C6 C1 1.4(10) . . . . ?
C4 C5 C6 C15 173.6(6) . . . . ?
O1 C1 C6 C5 179.9(5) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
O1 C1 C6 C15 8.1(9) . . . . ?
C2 C1 C6 C15 -171.0(5) . . . . ?
C3 C2 C7 C10 -8.2(8) . . . . ?
C1 C2 C7 C10 176.7(5) . . . . ?
C3 C2 C7 C9 110.9(6) . . . . ?
C1 C2 C7 C9 -64.2(7) . . . . ?
C3 C2 C7 C8 -128.5(6) . . . . ?
C1 C2 C7 C8 56.4(7) . . . . ?
C5 C4 C11 C12 -140.1(10) . . . . ?
C3 C4 C11 C12 43.1(13) . . . . ?
C5 C4 C11 C12' -170.3(12) . . . . ?
C3 C4 C11 C12' 12.8(13) . . . . ?
C5 C4 C11 C14 -17.2(13) . . . . ?
C3 C4 C11 C14 166.0(10) . . . . ?
C5 C4 C11 C13' 63.8(12) . . . . ?
C3 C4 C11 C13' -113.0(11) . . . . ?
C5 C4 C11 C14' -52.9(12) . . . . ?
C3 C4 C11 C14' 130.2(11) . . . . ?
C5 C4 C11 C13 110.1(9) . . . . ?
C3 C4 C11 C13 -66.8(11) . . . . ?
O2 N1 C15 C6 174.3(6) . . . . ?
Fe1 N1 C15 C6 -11.9(9) . . . . ?
C5 C6 C15 N1 178.8(6) . . . . ?
C1 C6 C15 N1 -9.0(11) . . . . ?
Fe2 O3 C16 C21 -17.8(10) . . . . ?
Fe2 O3 C16 C17 165.1(4) . . . . ?
O3 C16 C17 C18 177.0(6) . . . . ?
C21 C16 C17 C18 -0.2(9) . . . . ?
O3 C16 C17 C22 -2.3(9) . . . . ?
C21 C16 C17 C22 -179.5(6) . . . . ?
C16 C17 C18 C19 -1.0(11) . . . . ?
C22 C17 C18 C19 178.3(7) . . . . ?
C17 C18 C19 C20 1.1(11) . . . . ?
C17 C18 C19 C26 -175.5(7) . . . . ?
C18 C19 C20 C21 -0.1(10) . . . . ?
C26 C19 C20 C21 176.4(7) . . . . ?
O3 C16 C21 C20 -176.1(6) . . . . ?
C17 C16 C21 C20 1.2(9) . . . . ?
O3 C16 C21 C30 1.6(10) . . . . ?
C17 C16 C21 C30 178.9(6) . . . . ?
C19 C20 C21 C16 -1.0(10) . . . . ?
C19 C20 C21 C30 -178.9(6) . . . . ?
C18 C17 C22 C23 -112.2(7) . . . . ?
C16 C17 C22 C23 67.0(8) . . . . ?
C18 C17 C22 C24 125.3(7) . . . . ?
C16 C17 C22 C24 -55.5(8) . . . . ?
C18 C17 C22 C25 6.3(9) . . . . ?
C16 C17 C22 C25 -174.4(6) . . . . ?
C18 C19 C26 C29' -121.3(13) . . . . ?
C20 C19 C26 C29' 62.4(14) . . . . ?
C18 C19 C26 C28' 113.9(12) . . . . ?
C20 C19 C26 C28' -62.4(13) . . . . ?
C18 C19 C26 C28 68.6(11) . . . . ?
C20 C19 C26 C28 -107.7(10) . . . . ?
C18 C19 C26 C27 -56.2(11) . . . . ?
C20 C19 C26 C27 127.5(10) . . . . ?
C18 C19 C26 C29 -174.2(9) . . . . ?
C20 C19 C26 C29 9.5(12) . . . . ?
C18 C19 C26 C27' -1.4(13) . . . . ?
C20 C19 C26 C27' -177.8(11) . . . . ?
O4 N2 C30 C21 -176.8(5) . . . . ?
Fe2 N2 C30 C21 0.2(10) . . . . ?
C16 C21 C30 N2 5.8(10) . . . . ?
C20 C21 C30 N2 -176.4(6) . . . . ?
Fe6 O5 C31 C36 14.3(8) . . . . ?
Fe6 O5 C31 C32 -167.0(4) . . . . ?
O5 C31 C32 C33 177.7(5) . . . . ?
C36 C31 C32 C33 -3.6(8) . . . . ?
O5 C31 C32 C37 -0.9(8) . . . . ?
C36 C31 C32 C37 177.8(5) . . . . ?
C31 C32 C33 C34 1.5(9) . . . . ?
C37 C32 C33 C34 -179.9(6) . . . . ?
C32 C33 C34 C35 1.7(10) . . . . ?
C32 C33 C34 C41 -177.1(6) . . . . ?
C33 C34 C35 C36 -2.7(9) . . . . ?
C41 C34 C35 C36 176.1(6) . . . . ?
O5 C31 C36 C35 -178.6(5) . . . . ?
C32 C31 C36 C35 2.7(8) . . . . ?
O5 C31 C36 C45 -0.5(8) . . . . ?
C32 C31 C36 C45 -179.2(5) . . . . ?
C34 C35 C36 C31 0.5(9) . . . . ?
C34 C35 C36 C45 -177.7(6) . . . . ?
C33 C32 C37 C39 -117.4(6) . . . . ?
C31 C32 C37 C39 61.2(7) . . . . ?
C33 C32 C37 C38 2.3(8) . . . . ?
C31 C32 C37 C38 -179.2(5) . . . . ?
C33 C32 C37 C40 121.4(6) . . . . ?
C31 C32 C37 C40 -60.1(7) . . . . ?
C35 C34 C41 C43 138.1(9) . . . . ?
C33 C34 C41 C43 -43.2(11) . . . . ?
C35 C34 C41 C43' -154.5(11) . . . . ?
C33 C34 C41 C43' 24.2(12) . . . . ?
C35 C34 C41 C42' -19.0(12) . . . . ?
C33 C34 C41 C42' 159.7(9) . . . . ?
C35 C34 C41 C44 7.9(11) . . . . ?
C33 C34 C41 C44 -173.4(8) . . . . ?
C35 C34 C41 C42 -106.6(8) . . . . ?
C33 C34 C41 C42 72.1(8) . . . . ?
C35 C34 C41 C44' 91.9(10) . . . . ?
C33 C34 C41 C44' -89.4(10) . . . . ?
O6 N3 C45 C36 177.6(5) . . . . ?
Fe6 N3 C45 C36 -2.6(8) . . . . ?
C31 C36 C45 N3 -3.9(9) . . . . ?
C35 C36 C45 N3 174.2(5) . . . . ?
Fe4 O7 C46 C51 11.3(9) . . . . ?
Fe4 O7 C46 C47 -166.6(4) . . . . ?
O7 C46 C47 C48 -178.1(6) . . . . ?
C51 C46 C47 C48 3.9(9) . . . . ?
O7 C46 C47 C56 -0.1(10) . . . . ?
C51 C46 C47 C56 -178.1(6) . . . . ?
C46 C47 C48 C49 -2.3(11) . . . . ?
C56 C47 C48 C49 179.6(7) . . . . ?
C47 C48 C49 C50 0.7(11) . . . . ?
C47 C48 C49 C52 179.6(7) . . . . ?
C48 C49 C50 C51 -0.8(11) . . . . ?
C52 C49 C50 C51 -179.7(6) . . . . ?
O7 C46 C51 C50 177.9(6) . . . . ?
C47 C46 C51 C50 -4.1(9) . . . . ?
O7 C46 C51 C60 0.1(9) . . . . ?
C47 C46 C51 C60 178.1(6) . . . . ?
C49 C50 C51 C46 2.6(10) . . . . ?
C49 C50 C51 C60 -179.5(6) . . . . ?
C48 C49 C52 C54 -11.2(13) . . . . ?
C50 C49 C52 C54 167.6(10) . . . . ?
C48 C49 C52 C53' -170.7(11) . . . . ?
C50 C49 C52 C53' 8.1(14) . . . . ?
C48 C49 C52 C54' 54.5(12) . . . . ?
C50 C49 C52 C54' -126.6(11) . . . . ?
C48 C49 C52 C55 -136.7(9) . . . . ?
C50 C49 C52 C55 42.1(11) . . . . ?
C48 C49 C52 C53 112.2(9) . . . . ?
C50 C49 C52 C53 -69.0(10) . . . . ?
C48 C49 C52 C55' -53.7(11) . . . . ?
C50 C49 C52 C55' 125.1(10) . . . . ?
C48 C47 C56 C58 -127.0(7) . . . . ?
C46 C47 C56 C58 55.0(9) . . . . ?
C48 C47 C56 C57 111.3(7) . . . . ?
C46 C47 C56 C57 -66.6(9) . . . . ?
C48 C47 C56 C59 -10.3(10) . . . . ?
C46 C47 C56 C59 171.7(7) . . . . ?
O8 N4 C60 C51 -179.7(6) . . . . ?
Fe4 N4 C60 C51 0.7(9) . . . . ?
C46 C51 C60 N4 -5.3(10) . . . . ?
C50 C51 C60 N4 176.9(6) . . . . ?
Fe3 O9 C61 C66 3.4(10) . . . . ?
Fe3 O9 C61 C62 -175.4(4) . . . . ?
O9 C61 C62 C63 178.2(6) . . . . ?
C66 C61 C62 C63 -0.7(9) . . . . ?
O9 C61 C62 C71 -3.5(10) . . . . ?
C66 C61 C62 C71 177.7(6) . . . . ?
C61 C62 C63 C64 0.8(11) . . . . ?
C71 C62 C63 C64 -177.6(7) . . . . ?
C62 C63 C64 C65 -0.9(12) . . . . ?
C62 C63 C64 C67 -178.2(7) . . . . ?
C63 C64 C65 C66 1.0(12) . . . . ?
C67 C64 C65 C66 178.4(7) . . . . ?
C64 C65 C66 C61 -1.1(12) . . . . ?
C64 C65 C66 C75 -179.1(7) . . . . ?
O9 C61 C66 C65 -178.0(6) . . . . ?
C62 C61 C66 C65 0.8(10) . . . . ?
O9 C61 C66 C75 -0.1(10) . . . . ?
C62 C61 C66 C75 178.7(6) . . . . ?
C65 C64 C67 C69 85.2(11) . . . . ?
C63 C64 C67 C69 -97.8(11) . . . . ?
C65 C64 C67 C68' 163.6(11) . . . . ?
C63 C64 C67 C68' -19.4(14) . . . . ?
C65 C64 C67 C70' -66.9(14) . . . . ?
C63 C64 C67 C70' 110.1(13) . . . . ?
C65 C64 C67 C68 -151.0(9) . . . . ?
C63 C64 C67 C68 26.1(12) . . . . ?
C65 C64 C67 C70 -36.8(12) . . . . ?
C63 C64 C67 C70 140.2(9) . . . . ?
C65 C64 C67 C69' 50.5(13) . . . . ?
C63 C64 C67 C69' -132.5(11) . . . . ?
C63 C62 C71 C74 -120.2(7) . . . . ?
C61 C62 C71 C74 61.5(8) . . . . ?
C63 C62 C71 C73 118.1(7) . . . . ?
C61 C62 C71 C73 -60.1(8) . . . . ?
C63 C62 C71 C72 -2.9(10) . . . . ?
C61 C62 C71 C72 178.9(6) . . . . ?
O10 N5 C75 C66 179.3(6) . . . . ?
Fe3 N5 C75 C66 0.8(10) . . . . ?
C65 C66 C75 N5 176.3(7) . . . . ?
C61 C66 C75 N5 -1.7(11) . . . . ?
Fe5 O11 C76 C81 -2.7(9) . . . . ?
Fe5 O11 C76 C77 177.6(4) . . . . ?
O11 C76 C77 C78 175.3(5) . . . . ?
C81 C76 C77 C78 -4.5(8) . . . . ?
O11 C76 C77 C82 -4.9(9) . . . . ?
C81 C76 C77 C82 175.3(5) . . . . ?
C76 C77 C78 C79 1.6(9) . . . . ?
C82 C77 C78 C79 -178.2(6) . . . . ?
C77 C78 C79 C80 1.3(9) . . . . ?
C77 C78 C79 C86 -173.6(6) . . . . ?
C78 C79 C80 C81 -1.3(8) . . . . ?
C86 C79 C80 C81 173.7(5) . . . . ?
O11 C76 C81 C80 -175.2(5) . . . . ?
C77 C76 C81 C80 4.6(8) . . . . ?
O11 C76 C81 C90 -2.0(8) . . . . ?
C77 C76 C81 C90 177.7(5) . . . . ?
C79 C80 C81 C76 -1.6(9) . . . . ?
C79 C80 C81 C90 -175.1(5) . . . . ?
C78 C77 C82 C84 123.1(6) . . . . ?
C76 C77 C82 C84 -56.7(8) . . . . ?
C78 C77 C82 C83 -116.4(6) . . . . ?
C76 C77 C82 C83 63.8(7) . . . . ?
C78 C77 C82 C85 1.9(8) . . . . ?
C76 C77 C82 C85 -177.9(5) . . . . ?
C80 C79 C86 C87' -71.7(10) . . . . ?
C78 C79 C86 C87' 102.8(10) . . . . ?
C80 C79 C86 C88' 51.2(11) . . . . ?
C78 C79 C86 C88' -134.2(10) . . . . ?
C80 C79 C86 C88 14.5(10) . . . . ?
C78 C79 C86 C88 -170.9(8) . . . . ?
C80 C79 C86 C89 141.4(8) . . . . ?
C78 C79 C86 C89 -44.0(10) . . . . ?
C80 C79 C86 C89' 171.5(10) . . . . ?
C78 C79 C86 C89' -13.9(11) . . . . ?
C80 C79 C86 C87 -102.8(7) . . . . ?
C78 C79 C86 C87 71.7(8) . . . . ?
O12 N6 C90 C81 -175.3(5) . . . . ?
Fe5 N6 C90 C81 0.1(8) . . . . ?
C76 C81 C90 N6 3.1(9) . . . . ?
C80 C81 C90 N6 176.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O19 H19B N2 0.85 2.63 3.260(6) 132.2 .
O18 H18B N6 0.85 2.45 3.105(6) 134.9 .
O19 H19B N2 0.85 2.63 3.260(6) 132.2 .
O18 H18B N6 0.85 2.45 3.105(6) 134.9 .
O19 H19B N2 0.85 2.63 3.260(6) 132.2 .
O18 H18B N6 0.85 2.45 3.105(6) 134.9 .
O18 H18B N6 0.85 2.45 3.105(6) 134.9 .
O19 H19B N2 0.85 2.63 3.260(6) 132.2 .
O18 H18B N6 0.85 2.45 3.105(6) 134.9 .
O19 H19B N2 0.85 2.63 3.260(6) 132.2 .
O18 H18B N6 0.85 2.45 3.105(6) 134.9 .
O19 H19B N2 0.85 2.63 3.260(6) 132.2 .

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_161226f
_database_code_depnum_ccdc_archive 'CCDC 1536894'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H144 Fe6 Gd N6 O21'
_chemical_formula_weight         2198.50

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.8852(16)
_cell_length_b                   19.3133(17)
_cell_length_c                   20.5899(18)
_cell_angle_alpha                69.3400(10)
_cell_angle_beta                 76.908(2)
_cell_angle_gamma                68.0290(10)
_cell_volume                     6477.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4438
_cell_measurement_theta_min      2.3015
_cell_measurement_theta_max      20.455

_exptl_crystal_description       block
_exptl_crystal_colour            black-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.211
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_T_max  0.8585
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33171
_diffrn_reflns_av_unetI/netI     0.2121
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.242
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.004 0.000 1283 246 ' '
2 0.090 0.072 0.398 50 7 ' '
3 0.500 0.500 0.500 245 67 ' '
4 0.368 0.928 0.395 21 3 ' '
5 0.632 0.071 0.605 22 4 ' '
6 0.910 0.928 0.602 50 7 ' '
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             22523
_reflns_number_gt                9475
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22523
_refine_ls_number_parameters     1205
_refine_ls_number_restraints     446
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.041
_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 0.57419(3) 0.72709(3) 0.24758(2) 0.04789(17) Uani 1 1 d . . . . .
Fe1 Fe 0.70580(8) 0.76840(7) 0.30177(6) 0.0461(4) Uani 1 1 d . . . . .
Fe2 Fe 0.76724(8) 0.74548(8) 0.13989(7) 0.0509(4) Uani 1 1 d . . . . .
Fe3 Fe 0.62597(8) 0.61365(7) 0.13550(6) 0.0472(4) Uani 1 1 d . . . . .
Fe4 Fe 0.43822(7) 0.68643(7) 0.20049(7) 0.0494(4) Uani 1 1 d . . . . .
Fe5 Fe 0.57189(7) 0.51796(7) 0.27485(6) 0.0450(4) Uani 1 1 d . . . . .
Fe6 Fe 0.76144(7) 0.60093(7) 0.25329(6) 0.0433(3) Uani 1 1 d . . . . .
N1 N 0.7708(5) 0.8311(4) 0.2256(4) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.6785(4) 0.7524(4) 0.0901(4) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.8020(4) 0.6081(4) 0.3388(4) 0.0460(19) Uani 1 1 d . . . . .
N4 N 0.4101(5) 0.5916(4) 0.2713(4) 0.055(2) Uani 1 1 d . . . . .
N5 N 0.5300(4) 0.6585(5) 0.0751(4) 0.057(2) Uani 1 1 d . . . . .
N6 N 0.6422(4) 0.5333(4) 0.3305(4) 0.048(2) Uani 1 1 d . . . . .
O1 O 0.6988(4) 0.8351(4) 0.3554(3) 0.063(2) Uani 1 1 d . . . . .
O2 O 0.7841(4) 0.8269(4) 0.1580(3) 0.078(2) Uani 1 1 d . . . . .
O3 O 0.8164(4) 0.7725(4) 0.0488(3) 0.0635(19) Uani 1 1 d . . . . .
O4 O 0.6173(3) 0.7230(3) 0.1306(3) 0.0516(16) Uani 1 1 d . . . . .
O5 O 0.8245(4) 0.4939(3) 0.2804(3) 0.0516(16) Uani 1 1 d . . . . .
O6 O 0.7694(4) 0.6738(3) 0.3623(3) 0.0544(17) Uani 1 1 d . . . . .
O7 O 0.3286(4) 0.7345(4) 0.1977(3) 0.0640(19) Uani 1 1 d . . . . .
O8 O 0.4658(3) 0.5266(4) 0.3041(3) 0.0634(19) Uani 1 1 d . . . . .
O9 O 0.6850(4) 0.5992(3) 0.0514(3) 0.0555(17) Uani 1 1 d . . . . .
O10 O 0.4556(4) 0.6853(4) 0.1069(3) 0.073(2) Uani 1 1 d . . . . .
O11 O 0.6015(3) 0.4124(3) 0.3328(3) 0.0507(17) Uani 1 1 d . . . . .
O12 O 0.6576(3) 0.6045(3) 0.3080(3) 0.0456(16) Uani 1 1 d . . . . .
O13 O 0.7063(3) 0.7202(3) 0.2317(3) 0.0499(17) Uani 1 1 d . . . . .
O14 O 0.5458(3) 0.6301(3) 0.2191(3) 0.0491(16) Uani 1 1 d . . . . .
O15 O 0.7226(3) 0.5803(3) 0.1799(3) 0.0537(17) Uani 1 1 d . . . . .
H15E H 0.7357 0.5315 0.1904 0.064 Uiso 1 1 d R U . . .
O16 O 0.8382(3) 0.6436(3) 0.1791(3) 0.0497(16) Uani 1 1 d . . . . .
O17 O 0.6121(3) 0.5063(3) 0.1836(3) 0.0526(17) Uani 1 1 d . . . . .
O18 O 0.5985(4) 0.7789(3) 0.3226(3) 0.0591(18) Uani 1 1 d . . . . .
O19 O 0.4502(4) 0.7730(4) 0.2191(4) 0.078(2) Uani 1 1 d . U . . .
O20 O 0.5026(4) 0.6752(4) 0.3583(4) 0.090(3) Uani 1 1 d . . . . .
H20D H 0.5279 0.6293 0.3773 0.108 Uiso 1 1 d R U . . .
O21 O 0.5566(4) 0.8657(4) 0.1799(4) 0.088(2) Uani 1 1 d . . . . .
H21E H 0.5093 0.8823 0.1756 0.106 Uiso 1 1 d R U . . .
H21F H 0.5787 0.8615 0.1402 0.106 Uiso 1 1 d R U . . .
C1 C 0.7430(5) 0.8741(5) 0.3586(5) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.7346(6) 0.9021(5) 0.4126(5) 0.051(3) Uani 1 1 d . . . . .
C3 C 0.7856(6) 0.9407(5) 0.4127(5) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.7801 0.9585 0.4507 0.072 Uiso 1 1 calc R U . . .
C4 C 0.8425(7) 0.9532(6) 0.3595(6) 0.064(3) Uani 1 1 d . . . . .
C5 C 0.8483(6) 0.9284(6) 0.3039(6) 0.072(3) Uani 1 1 d . . . . .
H5 H 0.8846 0.9387 0.2661 0.087 Uiso 1 1 calc R U . . .
C6 C 0.8013(6) 0.8876(5) 0.3013(5) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.8074(6) 0.8678(5) 0.2385(5) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.8429 0.8839 0.2024 0.069 Uiso 1 1 calc R U . . .
C8 C 0.6690(7) 0.8969(6) 0.4719(5) 0.073(3) Uani 1 1 d . U . . .
C9 C 0.6703(6) 0.8103(6) 0.5068(5) 0.076(3) Uani 1 1 d . U . . .
H9A H 0.6578 0.7924 0.4742 0.114 Uiso 1 1 calc R U . . .
H9B H 0.6333 0.8073 0.5474 0.114 Uiso 1 1 calc R U . . .
H9C H 0.7206 0.7780 0.5203 0.114 Uiso 1 1 calc R U . . .
C10 C 0.5911(6) 0.9486(6) 0.4420(5) 0.080(3) Uani 1 1 d . U . . .
H10A H 0.5906 1.0018 0.4219 0.120 Uiso 1 1 calc R U . . .
H10B H 0.5499 0.9458 0.4789 0.120 Uiso 1 1 calc R U . . .
H10C H 0.5848 0.9301 0.4068 0.120 Uiso 1 1 calc R U . . .
C11 C 0.6729(6) 0.9256(6) 0.5304(5) 0.080(3) Uani 1 1 d . U . . .
H11A H 0.7168 0.8907 0.5546 0.120 Uiso 1 1 calc R U . . .
H11B H 0.6271 0.9273 0.5624 0.120 Uiso 1 1 calc R U . . .
H11C H 0.6774 0.9771 0.5111 0.120 Uiso 1 1 calc R U . . .
C12 C 0.8954(9) 0.9974(9) 0.3606(9) 0.116(4) Uani 1 1 d . U . . .
C13 C 0.9749(9) 0.9703(10) 0.3228(9) 0.168(5) Uani 1 1 d . U . . .
H13A H 0.9716 0.9869 0.2735 0.253 Uiso 1 1 calc R U . . .
H13B H 0.9955 0.9143 0.3391 0.253 Uiso 1 1 calc R U . . .
H13C H 1.0080 0.9926 0.3320 0.253 Uiso 1 1 calc R U . . .
C14 C 0.9040(9) 0.9918(9) 0.4361(8) 0.149(5) Uani 1 1 d . U . . .
H14A H 0.9504 0.9509 0.4512 0.224 Uiso 1 1 calc R U . . .
H14B H 0.8608 0.9806 0.4673 0.224 Uiso 1 1 calc R U . . .
H14C H 0.9060 1.0407 0.4364 0.224 Uiso 1 1 calc R U . . .
C15 C 0.8586(10) 1.0821(10) 0.3290(10) 0.180(6) Uani 1 1 d . U . . .
H15A H 0.8748 1.1109 0.3491 0.271 Uiso 1 1 calc R U . . .
H15B H 0.8038 1.0946 0.3379 0.271 Uiso 1 1 calc R U . . .
H15C H 0.8734 1.0957 0.2796 0.271 Uiso 1 1 calc R U . . .
C16 C 0.7990(6) 0.8022(6) -0.0152(5) 0.053(3) Uani 1 1 d . . . . .
C17 C 0.8507(7) 0.8307(6) -0.0712(5) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.9259(7) 0.8289(7) -0.0607(6) 0.077(3) Uani 1 1 d . U . . .
C19 C 0.9771(7) 0.7426(7) -0.0332(6) 0.106(4) Uani 1 1 d . U . . .
H19A H 0.9494 0.7152 0.0061 0.160 Uiso 1 1 calc R U . . .
H19B H 1.0229 0.7411 -0.0190 0.160 Uiso 1 1 calc R U . . .
H19C H 0.9908 0.7181 -0.0695 0.160 Uiso 1 1 calc R U . . .
C20 C 0.9198(7) 0.8696(7) -0.0076(6) 0.090(3) Uani 1 1 d . U . . .
H20A H 0.8858 0.9224 -0.0217 0.134 Uiso 1 1 calc R U . . .
H20B H 0.9697 0.8700 -0.0048 0.134 Uiso 1 1 calc R U . . .
H20C H 0.9000 0.8422 0.0373 0.134 Uiso 1 1 calc R U . . .
C21 C 0.9720(7) 0.8673(7) -0.1288(5) 0.097(4) Uani 1 1 d . U . . .
H21A H 0.9711 0.8487 -0.1660 0.145 Uiso 1 1 calc R U . . .
H21B H 1.0242 0.8536 -0.1203 0.145 Uiso 1 1 calc R U . . .
H21C H 0.9489 0.9231 -0.1416 0.145 Uiso 1 1 calc R U . . .
C22 C 0.8256(8) 0.8608(6) -0.1391(6) 0.076(4) Uani 1 1 d . . . . .
H22A H 0.8588 0.8797 -0.1762 0.091 Uiso 1 1 calc R U . . .
C23 C 0.7565(8) 0.8647(7) -0.1551(6) 0.076(4) Uani 1 1 d . . . . .
C24 C 0.7388(9) 0.8921(9) -0.2254(7) 0.105(4) Uani 1 1 d . U . . .
C25 C 0.7585(12) 0.9612(11) -0.2673(9) 0.204(7) Uani 1 1 d . U . . .
H25A H 0.8113 0.9525 -0.2645 0.306 Uiso 1 1 calc R U . . .
H25B H 0.7264 1.0045 -0.2502 0.306 Uiso 1 1 calc R U . . .
H25C H 0.7508 0.9726 -0.3149 0.306 Uiso 1 1 calc R U . . .
C26 C 0.7787(12) 0.8331(12) -0.2624(9) 0.222(8) Uani 1 1 d . U . . .
H26A H 0.7590 0.8504 -0.3065 0.333 Uiso 1 1 calc R U . . .
H26B H 0.7705 0.7845 -0.2348 0.333 Uiso 1 1 calc R U . . .
H26C H 0.8327 0.8260 -0.2700 0.333 Uiso 1 1 calc R U . . .
C27 C 0.6592(12) 0.9165(12) -0.2346(8) 0.207(8) Uani 1 1 d . U . . .
H27A H 0.6523 0.9432 -0.2830 0.310 Uiso 1 1 calc R U . . .
H27B H 0.6294 0.9511 -0.2072 0.310 Uiso 1 1 calc R U . . .
H27C H 0.6424 0.8716 -0.2197 0.310 Uiso 1 1 calc R U . . .
C28 C 0.7075(7) 0.8362(7) -0.0976(5) 0.086(4) Uani 1 1 d . . . . .
H28A H 0.6604 0.8371 -0.1051 0.103 Uiso 1 1 calc R U . . .
C29 C 0.7274(7) 0.8074(6) -0.0310(5) 0.067(3) Uani 1 1 d . . . . .
C30 C 0.6748(6) 0.7772(5) 0.0230(5) 0.060(3) Uani 1 1 d . . . . .
H30 H 0.6327 0.7750 0.0084 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8973(5) 0.4781(5) 0.3675(5) 0.043(2) Uani 1 1 d . . . . .
C32 C 0.9600(6) 0.4321(6) 0.4081(5) 0.057(3) Uani 1 1 d . . . . .
H32 H 0.9693 0.4505 0.4404 0.068 Uiso 1 1 calc R U . . .
C33 C 1.0060(6) 0.3625(6) 0.4002(5) 0.060(3) Uani 1 1 d . . . . .
C34 C 1.0750(9) 0.3142(10) 0.4422(10) 0.127(5) Uani 1 1 d . U . . .
C35 C 1.0962(8) 0.3514(9) 0.4795(9) 0.148(5) Uani 1 1 d . U . . .
H35A H 1.0509 0.3868 0.4967 0.223 Uiso 1 1 calc R U . . .
H35B H 1.1292 0.3799 0.4489 0.223 Uiso 1 1 calc R U . . .
H35C H 1.1228 0.3127 0.5180 0.223 Uiso 1 1 calc R U . . .
C36 C 1.1462(9) 0.3020(11) 0.3821(9) 0.191(6) Uani 1 1 d . U . . .
H36A H 1.1807 0.3270 0.3840 0.286 Uiso 1 1 calc R U . . .
H36B H 1.1273 0.3247 0.3372 0.286 Uiso 1 1 calc R U . . .
H36C H 1.1728 0.2471 0.3894 0.286 Uiso 1 1 calc R U . . .
C37 C 1.0752(9) 0.2383(10) 0.4840(9) 0.182(6) Uani 1 1 d . U . . .
H37A H 1.1188 0.2136 0.5101 0.272 Uiso 1 1 calc R U . . .
H37B H 1.0780 0.2080 0.4547 0.272 Uiso 1 1 calc R U . . .
H37C H 1.0289 0.2418 0.5156 0.272 Uiso 1 1 calc R U . . .
C38 C 0.9870(6) 0.3344(6) 0.3567(6) 0.071(3) Uani 1 1 d . . . . .
H38 H 1.0170 0.2843 0.3550 0.085 Uiso 1 1 calc R U . . .
C39 C 0.9265(6) 0.3739(6) 0.3140(5) 0.056(3) Uani 1 1 d . . . . .
C40 C 0.9081(6) 0.3388(6) 0.2662(6) 0.066(3) Uani 1 1 d . U . . .
C41 C 0.9620(7) 0.2544(6) 0.2731(6) 0.095(4) Uani 1 1 d . U . . .
H41A H 1.0144 0.2534 0.2648 0.143 Uiso 1 1 calc R U . . .
H41B H 0.9524 0.2357 0.2396 0.143 Uiso 1 1 calc R U . . .
H41C H 0.9527 0.2214 0.3193 0.143 Uiso 1 1 calc R U . . .
C42 C 0.8239(6) 0.3351(6) 0.2864(6) 0.077(3) Uani 1 1 d . U . . .
H42A H 0.8183 0.3037 0.3340 0.116 Uiso 1 1 calc R U . . .
H42B H 0.8137 0.3123 0.2563 0.116 Uiso 1 1 calc R U . . .
H42C H 0.7881 0.3870 0.2811 0.116 Uiso 1 1 calc R U . . .
C43 C 0.9184(6) 0.3878(6) 0.1912(5) 0.082(3) Uani 1 1 d . U . . .
H43A H 0.8885 0.4415 0.1868 0.123 Uiso 1 1 calc R U . . .
H43B H 0.9016 0.3696 0.1615 0.123 Uiso 1 1 calc R U . . .
H43C H 0.9717 0.3833 0.1776 0.123 Uiso 1 1 calc R U . . .
C44 C 0.8827(6) 0.4505(6) 0.3201(5) 0.053(3) Uani 1 1 d . . . . .
C45 C 0.8561(5) 0.5530(6) 0.3753(5) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.8689 0.5646 0.4104 0.066 Uiso 1 1 calc R U . . .
C46 C 0.3441(6) 0.5833(6) 0.2875(5) 0.063(3) Uani 1 1 d . . . . .
H46 H 0.3417 0.5358 0.3191 0.075 Uiso 1 1 calc R U . . .
C47 C 0.2713(6) 0.6397(6) 0.2624(5) 0.061(3) Uani 1 1 d . . . . .
C48 C 0.2057(6) 0.6151(6) 0.2856(5) 0.071(3) Uani 1 1 d . . . . .
H48 H 0.2103 0.5644 0.3141 0.085 Uiso 1 1 calc R U . . .
C49 C 0.1358(7) 0.6657(8) 0.2663(6) 0.080(4) Uani 1 1 d . . . . .
C50 C 0.0603(11) 0.6422(11) 0.2891(10) 0.144(5) Uani 1 1 d . U . . .
C51 C 0.0638(8) 0.5888(10) 0.3693(9) 0.166(6) Uani 1 1 d . U . . .
H51A H 0.0640 0.6188 0.3977 0.248 Uiso 1 1 calc R U . . .
H51B H 0.1098 0.5443 0.3732 0.248 Uiso 1 1 calc R U . . .
H51C H 0.0198 0.5713 0.3848 0.248 Uiso 1 1 calc R U . . .
C52 C 0.0658(9) 0.5848(11) 0.2561(10) 0.179(6) Uani 1 1 d . U . . .
H52A H 0.0325 0.5551 0.2830 0.269 Uiso 1 1 calc R U . . .
H52B H 0.1178 0.5503 0.2538 0.269 Uiso 1 1 calc R U . . .
H52C H 0.0509 0.6111 0.2097 0.269 Uiso 1 1 calc R U . . .
C53 C -0.0092(10) 0.7055(11) 0.3005(10) 0.205(7) Uani 1 1 d . U . . .
H53A H -0.0429 0.7195 0.2660 0.307 Uiso 1 1 calc R U . . .
H53B H 0.0043 0.7501 0.2967 0.307 Uiso 1 1 calc R U . . .
H53C H -0.0348 0.6886 0.3462 0.307 Uiso 1 1 calc R U . . .
C54 C 0.1330(7) 0.7386(7) 0.2216(6) 0.080(4) Uani 1 1 d . . . . .
H54 H 0.0854 0.7722 0.2072 0.095 Uiso 1 1 calc R U . . .
C55 C 0.1938(6) 0.7660(6) 0.1965(5) 0.059(3) Uani 1 1 d . . . . .
C56 C 0.2673(6) 0.7139(6) 0.2175(5) 0.053(3) Uani 1 1 d . . . . .
C57 C 0.1863(8) 0.8493(8) 0.1446(8) 0.105(4) Uani 1 1 d . U . . .
C58 C 0.1020(7) 0.8940(7) 0.1256(7) 0.124(5) Uani 1 1 d . U . . .
H58A H 0.0987 0.9453 0.0944 0.186 Uiso 1 1 calc R U . . .
H58B H 0.0679 0.8984 0.1674 0.186 Uiso 1 1 calc R U . . .
H58C H 0.0877 0.8658 0.1034 0.186 Uiso 1 1 calc R U . . .
C59 C 0.2006(8) 0.8987(7) 0.1841(7) 0.119(4) Uani 1 1 d . U . . .
H59A H 0.2375 0.8651 0.2166 0.179 Uiso 1 1 calc R U . . .
H59B H 0.1532 0.9223 0.2089 0.179 Uiso 1 1 calc R U . . .
H59C H 0.2198 0.9387 0.1509 0.179 Uiso 1 1 calc R U . . .
C60 C 0.2370(8) 0.8457(7) 0.0809(7) 0.125(5) Uani 1 1 d . U . . .
H60A H 0.2271 0.8971 0.0481 0.188 Uiso 1 1 calc R U . . .
H60B H 0.2283 0.8116 0.0613 0.188 Uiso 1 1 calc R U . . .
H60C H 0.2894 0.8259 0.0909 0.188 Uiso 1 1 calc R U . . .
C61 C 0.5319(6) 0.6643(6) 0.0124(5) 0.064(3) Uani 1 1 d . . . . .
C62 C 0.6016(7) 0.6411(7) -0.0334(5) 0.071(3) Uani 1 1 d . . . . .
C63 C 0.5915(7) 0.6479(7) -0.1033(6) 0.089(4) Uani 1 1 d . . . . .
H63 H 0.5419 0.6685 -0.1162 0.107 Uiso 1 1 calc R U . . .
C64 C 0.6502(8) 0.6261(8) -0.1506(7) 0.095(4) Uani 1 1 d . U . . .
C65 C 0.6386(11) 0.6341(11) -0.2241(8) 0.127(4) Uani 1 1 d . U . . .
C66 C 0.5808(10) 0.5971(10) -0.2205(7) 0.150(5) Uani 1 1 d . U . . .
H66A H 0.5658 0.6115 -0.2662 0.224 Uiso 1 1 calc R U . . .
H66B H 0.5366 0.6146 -0.1893 0.224 Uiso 1 1 calc R U . . .
H66C H 0.6029 0.5413 -0.2036 0.224 Uiso 1 1 calc R U . . .
C67 C 0.7038(10) 0.5975(11) -0.2658(8) 0.176(5) Uani 1 1 d . U . . .
H67A H 0.6876 0.5991 -0.3074 0.264 Uiso 1 1 calc R U . . .
H67B H 0.7270 0.5441 -0.2397 0.264 Uiso 1 1 calc R U . . .
H67C H 0.7405 0.6248 -0.2783 0.264 Uiso 1 1 calc R U . . .
C68 C 0.6131(11) 0.7132(11) -0.2648(8) 0.173(5) Uani 1 1 d . U . . .
H68A H 0.6443 0.7403 -0.2602 0.259 Uiso 1 1 calc R U . . .
H68B H 0.5605 0.7371 -0.2489 0.259 Uiso 1 1 calc R U . . .
H68C H 0.6171 0.7159 -0.3129 0.259 Uiso 1 1 calc R U . . .
C69 C 0.7250(7) 0.5959(7) -0.1292(6) 0.079(4) Uani 1 1 d . . . . .
H69 H 0.7665 0.5822 -0.1618 0.095 Uiso 1 1 calc R U . . .
C70 C 0.7404(6) 0.5856(6) -0.0629(5) 0.059(3) Uani 1 1 d . . . . .
C71 C 0.8232(7) 0.5511(7) -0.0438(6) 0.073(3) Uani 1 1 d . U . . .
C72 C 0.8824(6) 0.5324(7) -0.1061(6) 0.098(4) Uani 1 1 d . U . . .
H72A H 0.8711 0.4967 -0.1217 0.146 Uiso 1 1 calc R U . . .
H72B H 0.9332 0.5092 -0.0916 0.146 Uiso 1 1 calc R U . . .
H72C H 0.8796 0.5799 -0.1436 0.146 Uiso 1 1 calc R U . . .
C73 C 0.8436(7) 0.6097(7) -0.0247(6) 0.100(4) Uani 1 1 d . U . . .
H73A H 0.8417 0.6550 -0.0644 0.149 Uiso 1 1 calc R U . . .
H73B H 0.8944 0.5865 -0.0104 0.149 Uiso 1 1 calc R U . . .
H73C H 0.8075 0.6248 0.0130 0.149 Uiso 1 1 calc R U . . .
C74 C 0.8334(7) 0.4774(7) 0.0155(6) 0.096(4) Uani 1 1 d . U . . .
H74A H 0.8017 0.4888 0.0564 0.144 Uiso 1 1 calc R U . . .
H74B H 0.8863 0.4550 0.0245 0.144 Uiso 1 1 calc R U . . .
H74C H 0.8190 0.4411 0.0036 0.144 Uiso 1 1 calc R U . . .
C75 C 0.6777(6) 0.6070(6) -0.0132(5) 0.059(3) Uani 1 1 d . . . . .
C76 C 0.6798(5) 0.4787(5) 0.3817(4) 0.045(2) Uani 1 1 d . . . . .
H76 H 0.7092 0.4939 0.4014 0.054 Uiso 1 1 calc R U . . .
C77 C 0.6817(5) 0.4001(5) 0.4109(4) 0.045(2) Uani 1 1 d . . . . .
C78 C 0.7320(6) 0.3537(6) 0.4631(5) 0.057(3) Uani 1 1 d . . . . .
H78 H 0.7583 0.3762 0.4784 0.068 Uiso 1 1 calc R U . . .
C79 C 0.7417(6) 0.2734(6) 0.4915(5) 0.056(3) Uani 1 1 d . . . . .
C80 C 0.8044(8) 0.2217(7) 0.5404(7) 0.092(4) Uani 1 1 d . U . . .
C81 C 0.8231(9) 0.2612(8) 0.5793(8) 0.147(5) Uani 1 1 d . U . . .
H81A H 0.8554 0.2232 0.6144 0.221 Uiso 1 1 calc R U . . .
H81B H 0.7767 0.2904 0.6013 0.221 Uiso 1 1 calc R U . . .
H81C H 0.8497 0.2961 0.5481 0.221 Uiso 1 1 calc R U . . .
C82 C 0.8770(8) 0.1850(9) 0.4997(7) 0.140(5) Uani 1 1 d . U . . .
H82A H 0.8837 0.2219 0.4550 0.211 Uiso 1 1 calc R U . . .
H82B H 0.8737 0.1396 0.4931 0.211 Uiso 1 1 calc R U . . .
H82C H 0.9199 0.1701 0.5249 0.211 Uiso 1 1 calc R U . . .
C83 C 0.7789(8) 0.1535(8) 0.5926(7) 0.147(5) Uani 1 1 d . U . . .
H83A H 0.8040 0.1346 0.6342 0.220 Uiso 1 1 calc R U . . .
H83B H 0.7926 0.1121 0.5721 0.220 Uiso 1 1 calc R U . . .
H83C H 0.7243 0.1712 0.6043 0.220 Uiso 1 1 calc R U . . .
C84 C 0.7002(6) 0.2437(5) 0.4661(5) 0.058(3) Uani 1 1 d . . . . .
H84 H 0.7073 0.1904 0.4842 0.070 Uiso 1 1 calc R U . . .
C85 C 0.6499(6) 0.2867(5) 0.4165(5) 0.053(3) Uani 1 1 d . . . . .
C86 C 0.6044(7) 0.2489(5) 0.3949(6) 0.067(3) Uani 1 1 d . U . . .
C87 C 0.6178(7) 0.1642(6) 0.4388(6) 0.085(3) Uani 1 1 d . U . . .
H87A H 0.5853 0.1435 0.4267 0.127 Uiso 1 1 calc R U . . .
H87B H 0.6061 0.1613 0.4874 0.127 Uiso 1 1 calc R U . . .
H87C H 0.6706 0.1342 0.4302 0.127 Uiso 1 1 calc R U . . .
C88 C 0.6286(7) 0.2506(6) 0.3175(5) 0.083(3) Uani 1 1 d . U . . .
H88A H 0.6139 0.3038 0.2882 0.124 Uiso 1 1 calc R U . . .
H88B H 0.6035 0.2220 0.3061 0.124 Uiso 1 1 calc R U . . .
H88C H 0.6832 0.2270 0.3103 0.124 Uiso 1 1 calc R U . . .
C89 C 0.5169(6) 0.2952(6) 0.4056(6) 0.081(3) Uani 1 1 d . U . . .
H89A H 0.5073 0.3486 0.3774 0.122 Uiso 1 1 calc R U . . .
H89B H 0.5020 0.2931 0.4538 0.122 Uiso 1 1 calc R U . . .
H89C H 0.4876 0.2721 0.3921 0.122 Uiso 1 1 calc R U . . .
C90 C 0.6428(5) 0.3684(5) 0.3845(5) 0.048(2) Uani 1 1 d . . . . .
C91 C 0.6484(8) 0.4382(7) 0.1600(6) 0.103(5) Uani 1 1 d . . . . .
H91A H 0.7028 0.4291 0.1505 0.155 Uiso 1 1 calc R U . . .
H91B H 0.6282 0.4463 0.1182 0.155 Uiso 1 1 calc R U . . .
H91C H 0.6387 0.3937 0.1956 0.155 Uiso 1 1 calc R U . . .
C92 C 0.9079(6) 0.6000(6) 0.1505(5) 0.074(3) Uani 1 1 d . . . . .
H92A H 0.8995 0.5904 0.1106 0.111 Uiso 1 1 calc R U . . .
H92B H 0.9284 0.5510 0.1849 0.111 Uiso 1 1 calc R U . . .
H92C H 0.9437 0.6285 0.1365 0.111 Uiso 1 1 calc R U . . .
C93 C 0.4212(8) 0.6922(8) 0.3857(7) 0.142(6) Uani 1 1 d . . . . .
H93A H 0.4107 0.7181 0.4206 0.213 Uiso 1 1 calc R U . . .
H93B H 0.4094 0.6442 0.4061 0.213 Uiso 1 1 calc R U . . .
H93C H 0.3901 0.7254 0.3483 0.213 Uiso 1 1 calc R U . . .
C95 C 0.3901(8) 0.8481(8) 0.2313(7) 0.132(5) Uani 1 1 d . U . . .
H95A H 0.3916 0.8915 0.1904 0.197 Uiso 1 1 calc R U . . .
H95B H 0.4010 0.8572 0.2704 0.197 Uiso 1 1 calc R U . . .
H95C H 0.3399 0.8427 0.2408 0.197 Uiso 1 1 calc R U . . .
C96 C 0.5415(6) 0.8162(7) 0.3703(6) 0.089(4) Uani 1 1 d . . . . .
H96A H 0.5071 0.8640 0.3443 0.133 Uiso 1 1 calc R U . . .
H96B H 0.5665 0.8273 0.3994 0.133 Uiso 1 1 calc R U . . .
H96C H 0.5131 0.7819 0.3990 0.133 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O19 2.306(7) . ?
Gd1 O18 2.315(6) . ?
Gd1 O12 2.378(5) . ?
Gd1 O4 2.381(6) . ?
Gd1 O13 2.400(6) . ?
Gd1 O14 2.409(6) . ?
Gd1 O20 2.457(6) . ?
Gd1 O21 2.476(6) . ?
Fe1 O18 1.921(6) . ?
Fe1 O1 1.924(7) . ?
Fe1 O6 1.939(6) . ?
Fe1 O13 1.971(6) . ?
Fe1 N1 2.081(7) . ?
Fe2 O3 1.880(6) . ?
Fe2 O2 1.885(7) . ?
Fe2 O16 1.928(6) . ?
Fe2 O13 1.980(5) . ?
Fe2 N2 2.095(8) . ?
Fe3 O9 1.885(6) . ?
Fe3 O15 2.010(6) . ?
Fe3 O4 2.023(6) . ?
Fe3 O17 2.047(5) . ?
Fe3 O14 2.050(5) . ?
Fe3 N5 2.161(8) . ?
Fe4 O10 1.887(7) . ?
Fe4 O7 1.931(7) . ?
Fe4 O19 1.941(7) . ?
Fe4 O14 1.966(6) . ?
Fe4 N4 2.063(7) . ?
Fe5 O11 1.904(5) . ?
Fe5 O8 1.918(6) . ?
Fe5 O17 1.918(6) . ?
Fe5 O14 1.989(5) . ?
Fe5 N6 2.094(8) . ?
Fe6 O5 1.910(6) . ?
Fe6 O12 2.018(6) . ?
Fe6 O16 2.030(5) . ?
Fe6 O15 2.031(6) . ?
Fe6 O13 2.068(5) . ?
Fe6 N3 2.137(8) . ?
N1 C7 1.279(11) . ?
N1 O2 1.383(9) . ?
N2 C30 1.302(10) . ?
N2 O4 1.441(8) . ?
N3 C45 1.309(11) . ?
N3 O6 1.392(8) . ?
N4 C46 1.270(11) . ?
N4 O8 1.368(9) . ?
N5 C61 1.248(10) . ?
N5 O10 1.396(9) . ?
N6 C76 1.312(10) . ?
N6 O12 1.408(8) . ?
O1 C1 1.341(10) . ?
O3 C16 1.302(11) . ?
O5 C44 1.348(11) . ?
O7 C56 1.297(10) . ?
O9 C75 1.318(11) . ?
O11 C90 1.307(10) . ?
O16 C92 1.399(10) . ?
O17 C91 1.436(11) . ?
O18 C96 1.442(9) . ?
O19 C95 1.534(13) . ?
O20 C93 1.465(13) . ?
C1 C2 1.356(12) . ?
C1 C6 1.443(11) . ?
C2 C3 1.421(13) . ?
C2 C8 1.536(13) . ?
C3 C4 1.374(13) . ?
C4 C5 1.358(13) . ?
C4 C12 1.545(16) . ?
C5 C6 1.409(13) . ?
C6 C7 1.442(12) . ?
C8 C11 1.518(13) . ?
C8 C10 1.554(14) . ?
C8 C9 1.564(13) . ?
C12 C15 1.477(19) . ?
C12 C13 1.518(18) . ?
C12 C14 1.562(19) . ?
C16 C29 1.421(14) . ?
C16 C17 1.424(12) . ?
C17 C22 1.428(14) . ?
C17 C18 1.471(15) . ?
C18 C20 1.520(14) . ?
C18 C19 1.553(15) . ?
C18 C21 1.571(12) . ?
C22 C23 1.386(15) . ?
C23 C28 1.409(13) . ?
C23 C24 1.426(16) . ?
C24 C27 1.43(2) . ?
C24 C25 1.442(18) . ?
C24 C26 1.47(2) . ?
C28 C29 1.367(14) . ?
C29 C30 1.428(12) . ?
C31 C44 1.383(12) . ?
C31 C45 1.410(12) . ?
C31 C32 1.423(12) . ?
C32 C33 1.344(12) . ?
C33 C38 1.362(13) . ?
C33 C34 1.531(16) . ?
C34 C37 1.412(19) . ?
C34 C35 1.419(19) . ?
C34 C36 1.61(2) . ?
C38 C39 1.412(14) . ?
C39 C44 1.433(12) . ?
C39 C40 1.533(14) . ?
C40 C43 1.514(13) . ?
C40 C41 1.542(13) . ?
C40 C42 1.573(13) . ?
C46 C47 1.465(13) . ?
C47 C56 1.389(12) . ?
C47 C48 1.415(12) . ?
C48 C49 1.362(14) . ?
C49 C54 1.372(14) . ?
C49 C50 1.578(19) . ?
C50 C53 1.46(2) . ?
C50 C52 1.45(2) . ?
C50 C51 1.61(2) . ?
C54 C55 1.364(13) . ?
C55 C56 1.430(13) . ?
C55 C57 1.561(15) . ?
C57 C60 1.446(16) . ?
C57 C58 1.565(16) . ?
C57 C59 1.574(18) . ?
C61 C62 1.455(14) . ?
C62 C75 1.428(14) . ?
C62 C63 1.450(13) . ?
C63 C64 1.344(14) . ?
C64 C69 1.420(16) . ?
C64 C65 1.522(18) . ?
C65 C68 1.41(2) . ?
C65 C67 1.433(19) . ?
C65 C66 1.490(19) . ?
C69 C70 1.391(13) . ?
C70 C75 1.416(12) . ?
C70 C71 1.536(15) . ?
C71 C74 1.492(14) . ?
C71 C73 1.515(15) . ?
C71 C72 1.550(13) . ?
C76 C77 1.412(11) . ?
C77 C90 1.400(12) . ?
C77 C78 1.417(12) . ?
C78 C79 1.406(12) . ?
C79 C84 1.397(13) . ?
C79 C80 1.536(14) . ?
C80 C81 1.453(17) . ?
C80 C82 1.501(16) . ?
C80 C83 1.538(16) . ?
C84 C85 1.373(13) . ?
C85 C90 1.446(12) . ?
C85 C86 1.529(13) . ?
C86 C87 1.520(12) . ?
C86 C88 1.546(13) . ?
C86 C89 1.565(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 Gd1 O18 117.0(2) . . ?
O19 Gd1 O12 135.5(2) . . ?
O18 Gd1 O12 87.0(2) . . ?
O19 Gd1 O4 87.8(2) . . ?
O18 Gd1 O4 136.5(2) . . ?
O12 Gd1 O4 99.64(19) . . ?
O19 Gd1 O13 156.0(2) . . ?
O18 Gd1 O13 68.13(19) . . ?
O12 Gd1 O13 65.67(18) . . ?
O4 Gd1 O13 75.66(19) . . ?
O19 Gd1 O14 69.0(2) . . ?
O18 Gd1 O14 154.32(18) . . ?
O12 Gd1 O14 74.42(19) . . ?
O4 Gd1 O14 65.68(18) . . ?
O13 Gd1 O14 117.43(19) . . ?
O19 Gd1 O20 77.1(3) . . ?
O18 Gd1 O20 77.4(2) . . ?
O12 Gd1 O20 72.3(2) . . ?
O4 Gd1 O20 145.7(2) . . ?
O13 Gd1 O20 125.9(2) . . ?
O14 Gd1 O20 80.1(2) . . ?
O19 Gd1 O21 76.7(2) . . ?
O18 Gd1 O21 75.7(2) . . ?
O12 Gd1 O21 147.7(2) . . ?
O4 Gd1 O21 76.4(2) . . ?
O13 Gd1 O21 82.5(2) . . ?
O14 Gd1 O21 128.8(2) . . ?
O20 Gd1 O21 127.9(2) . . ?
O18 Fe1 O1 93.5(3) . . ?
O18 Fe1 O6 112.7(3) . . ?
O1 Fe1 O6 95.4(3) . . ?
O18 Fe1 O13 85.5(2) . . ?
O1 Fe1 O13 168.4(3) . . ?
O6 Fe1 O13 95.7(2) . . ?
O18 Fe1 N1 135.0(3) . . ?
O1 Fe1 N1 85.6(3) . . ?
O6 Fe1 N1 112.2(3) . . ?
O13 Fe1 N1 87.0(3) . . ?
O3 Fe2 O2 90.1(3) . . ?
O3 Fe2 O16 100.6(3) . . ?
O2 Fe2 O16 113.6(3) . . ?
O3 Fe2 O13 174.5(3) . . ?
O2 Fe2 O13 92.2(2) . . ?
O16 Fe2 O13 83.1(2) . . ?
O3 Fe2 N2 84.5(3) . . ?
O2 Fe2 N2 128.2(3) . . ?
O16 Fe2 N2 118.1(3) . . ?
O13 Fe2 N2 90.1(3) . . ?
O9 Fe3 O15 90.2(3) . . ?
O9 Fe3 O4 104.3(2) . . ?
O15 Fe3 O4 85.0(2) . . ?
O9 Fe3 O17 101.1(2) . . ?
O15 Fe3 O17 91.8(2) . . ?
O4 Fe3 O17 154.4(2) . . ?
O9 Fe3 O14 169.7(3) . . ?
O15 Fe3 O14 99.8(2) . . ?
O4 Fe3 O14 79.3(2) . . ?
O17 Fe3 O14 76.3(2) . . ?
O9 Fe3 N5 83.9(3) . . ?
O15 Fe3 N5 172.1(3) . . ?
O4 Fe3 N5 91.4(3) . . ?
O17 Fe3 N5 94.5(3) . . ?
O14 Fe3 N5 86.4(3) . . ?
O10 Fe4 O7 93.0(3) . . ?
O10 Fe4 O19 117.8(3) . . ?
O7 Fe4 O19 93.7(3) . . ?
O10 Fe4 O14 95.0(3) . . ?
O7 Fe4 O14 171.0(2) . . ?
O19 Fe4 O14 86.4(3) . . ?
O10 Fe4 N4 114.1(3) . . ?
O7 Fe4 N4 84.5(3) . . ?
O19 Fe4 N4 128.1(3) . . ?
O14 Fe4 N4 88.4(3) . . ?
O11 Fe5 O8 90.1(3) . . ?
O11 Fe5 O17 102.0(3) . . ?
O8 Fe5 O17 117.1(3) . . ?
O11 Fe5 O14 175.2(3) . . ?
O8 Fe5 O14 92.3(2) . . ?
O17 Fe5 O14 80.7(2) . . ?
O11 Fe5 N6 84.9(3) . . ?
O8 Fe5 N6 124.4(3) . . ?
O17 Fe5 N6 118.2(3) . . ?
O14 Fe5 N6 90.3(3) . . ?
O5 Fe6 O12 105.8(2) . . ?
O5 Fe6 O16 98.0(2) . . ?
O12 Fe6 O16 155.8(2) . . ?
O5 Fe6 O15 89.7(3) . . ?
O12 Fe6 O15 86.2(2) . . ?
O16 Fe6 O15 89.9(2) . . ?
O5 Fe6 O13 170.1(3) . . ?
O12 Fe6 O13 78.7(2) . . ?
O16 Fe6 O13 78.5(2) . . ?
O15 Fe6 O13 99.5(2) . . ?
O5 Fe6 N3 84.4(3) . . ?
O12 Fe6 N3 91.1(2) . . ?
O16 Fe6 N3 95.3(2) . . ?
O15 Fe6 N3 172.6(3) . . ?
O13 Fe6 N3 86.6(3) . . ?
C7 N1 O2 115.7(7) . . ?
C7 N1 Fe1 123.8(7) . . ?
O2 N1 Fe1 120.1(6) . . ?
C30 N2 O4 114.1(8) . . ?
C30 N2 Fe2 125.8(6) . . ?
O4 N2 Fe2 119.9(5) . . ?
C45 N3 O6 113.4(8) . . ?
C45 N3 Fe6 125.5(7) . . ?
O6 N3 Fe6 121.1(5) . . ?
C46 N4 O8 112.3(7) . . ?
C46 N4 Fe4 127.0(7) . . ?
O8 N4 Fe4 120.6(6) . . ?
C61 N5 O10 113.1(8) . . ?
C61 N5 Fe3 127.6(7) . . ?
O10 N5 Fe3 119.3(5) . . ?
C76 N6 O12 115.7(7) . . ?
C76 N6 Fe5 125.1(6) . . ?
O12 N6 Fe5 118.8(5) . . ?
C1 O1 Fe1 135.1(6) . . ?
N1 O2 Fe2 119.7(5) . . ?
C16 O3 Fe2 138.8(7) . . ?
N2 O4 Fe3 117.3(4) . . ?
N2 O4 Gd1 121.6(5) . . ?
Fe3 O4 Gd1 103.6(2) . . ?
C44 O5 Fe6 136.8(6) . . ?
N3 O6 Fe1 117.9(5) . . ?
C56 O7 Fe4 138.5(6) . . ?
N4 O8 Fe5 119.5(5) . . ?
C75 O9 Fe3 141.4(6) . . ?
N5 O10 Fe4 121.0(5) . . ?
C90 O11 Fe5 139.3(6) . . ?
N6 O12 Fe6 114.7(4) . . ?
N6 O12 Gd1 124.9(5) . . ?
Fe6 O12 Gd1 103.7(2) . . ?
Fe1 O13 Fe2 118.7(3) . . ?
Fe1 O13 Fe6 116.7(3) . . ?
Fe2 O13 Fe6 94.0(2) . . ?
Fe1 O13 Gd1 100.8(2) . . ?
Fe2 O13 Gd1 124.7(3) . . ?
Fe6 O13 Gd1 101.4(2) . . ?
Fe4 O14 Fe5 117.2(3) . . ?
Fe4 O14 Fe3 117.5(3) . . ?
Fe5 O14 Fe3 96.2(2) . . ?
Fe4 O14 Gd1 100.1(2) . . ?
Fe5 O14 Gd1 124.2(3) . . ?
Fe3 O14 Gd1 101.8(2) . . ?
Fe3 O15 Fe6 139.9(3) . . ?
C92 O16 Fe2 131.5(5) . . ?
C92 O16 Fe6 126.7(5) . . ?
Fe2 O16 Fe6 96.9(3) . . ?
C91 O17 Fe5 131.7(6) . . ?
C91 O17 Fe3 126.3(5) . . ?
Fe5 O17 Fe3 98.5(3) . . ?
C96 O18 Fe1 129.1(6) . . ?
C96 O18 Gd1 125.3(6) . . ?
Fe1 O18 Gd1 105.5(2) . . ?
C95 O19 Fe4 130.6(7) . . ?
C95 O19 Gd1 123.4(7) . . ?
Fe4 O19 Gd1 104.5(3) . . ?
C93 O20 Gd1 134.9(8) . . ?
O1 C1 C2 123.1(8) . . ?
O1 C1 C6 118.3(9) . . ?
C2 C1 C6 118.7(10) . . ?
C1 C2 C3 119.2(9) . . ?
C1 C2 C8 121.6(10) . . ?
C3 C2 C8 119.1(9) . . ?
C4 C3 C2 123.3(10) . . ?
C5 C4 C3 117.3(11) . . ?
C5 C4 C12 120.8(11) . . ?
C3 C4 C12 121.8(11) . . ?
C4 C5 C6 122.3(10) . . ?
C5 C6 C7 119.0(9) . . ?
C5 C6 C1 119.0(9) . . ?
C7 C6 C1 121.6(9) . . ?
N1 C7 C6 128.9(9) . . ?
C11 C8 C2 113.7(10) . . ?
C11 C8 C10 106.8(9) . . ?
C2 C8 C10 109.1(9) . . ?
C11 C8 C9 106.0(8) . . ?
C2 C8 C9 110.7(8) . . ?
C10 C8 C9 110.4(10) . . ?
C15 C12 C13 110.0(15) . . ?
C15 C12 C4 109.0(13) . . ?
C13 C12 C4 112.9(12) . . ?
C15 C12 C14 103.0(13) . . ?
C13 C12 C14 108.7(14) . . ?
C4 C12 C14 112.8(12) . . ?
O3 C16 C29 120.6(8) . . ?
O3 C16 C17 121.2(10) . . ?
C29 C16 C17 118.1(10) . . ?
C16 C17 C22 116.0(11) . . ?
C16 C17 C18 122.7(10) . . ?
C22 C17 C18 121.3(10) . . ?
C17 C18 C20 112.6(9) . . ?
C17 C18 C19 109.2(10) . . ?
C20 C18 C19 107.4(11) . . ?
C17 C18 C21 114.5(11) . . ?
C20 C18 C21 106.5(9) . . ?
C19 C18 C21 106.3(9) . . ?
C23 C22 C17 126.2(10) . . ?
C22 C23 C28 115.3(11) . . ?
C22 C23 C24 121.6(11) . . ?
C28 C23 C24 123.0(13) . . ?
C27 C24 C25 101.3(15) . . ?
C27 C24 C23 116.1(13) . . ?
C25 C24 C23 114.0(14) . . ?
C27 C24 C26 105.9(16) . . ?
C25 C24 C26 106.2(14) . . ?
C23 C24 C26 112.2(14) . . ?
C29 C28 C23 121.6(12) . . ?
C28 C29 C16 122.7(10) . . ?
C28 C29 C30 116.9(12) . . ?
C16 C29 C30 120.2(10) . . ?
N2 C30 C29 127.9(10) . . ?
C44 C31 C45 123.4(9) . . ?
C44 C31 C32 119.8(9) . . ?
C45 C31 C32 116.7(9) . . ?
C33 C32 C31 120.7(10) . . ?
C32 C33 C38 118.1(10) . . ?
C32 C33 C34 120.8(12) . . ?
C38 C33 C34 121.1(12) . . ?
C37 C34 C35 110.7(16) . . ?
C37 C34 C33 115.3(13) . . ?
C35 C34 C33 117.3(14) . . ?
C37 C34 C36 105.9(16) . . ?
C35 C34 C36 102.8(14) . . ?
C33 C34 C36 102.9(13) . . ?
C33 C38 C39 126.5(10) . . ?
C38 C39 C44 113.3(10) . . ?
C38 C39 C40 123.9(10) . . ?
C44 C39 C40 122.8(10) . . ?
C43 C40 C39 109.1(9) . . ?
C43 C40 C41 108.4(8) . . ?
C39 C40 C41 111.3(10) . . ?
C43 C40 C42 110.5(9) . . ?
C39 C40 C42 110.7(8) . . ?
C41 C40 C42 106.7(9) . . ?
O5 C44 C31 120.5(9) . . ?
O5 C44 C39 118.1(10) . . ?
C31 C44 C39 121.3(10) . . ?
N3 C45 C31 127.5(10) . . ?
N4 C46 C47 127.8(9) . . ?
C56 C47 C48 121.6(10) . . ?
C56 C47 C46 121.2(9) . . ?
C48 C47 C46 117.2(9) . . ?
C49 C48 C47 120.0(10) . . ?
C48 C49 C54 117.5(10) . . ?
C48 C49 C50 122.9(12) . . ?
C54 C49 C50 119.4(13) . . ?
C53 C50 C52 125.6(19) . . ?
C53 C50 C49 114.2(15) . . ?
C52 C50 C49 109.5(15) . . ?
C53 C50 C51 97.0(14) . . ?
C52 C50 C51 100.0(15) . . ?
C49 C50 C51 106.6(14) . . ?
C55 C54 C49 125.7(11) . . ?
C54 C55 C56 117.3(10) . . ?
C54 C55 C57 122.7(10) . . ?
C56 C55 C57 119.9(10) . . ?
O7 C56 C47 119.9(10) . . ?
O7 C56 C55 122.3(9) . . ?
C47 C56 C55 117.8(9) . . ?
C60 C57 C58 108.6(12) . . ?
C60 C57 C59 113.5(13) . . ?
C58 C57 C59 104.3(12) . . ?
C60 C57 C55 111.4(12) . . ?
C58 C57 C55 111.1(11) . . ?
C59 C57 C55 107.8(11) . . ?
N5 C61 C62 124.9(10) . . ?
C75 C62 C63 118.1(10) . . ?
C75 C62 C61 125.2(9) . . ?
C63 C62 C61 116.5(11) . . ?
C64 C63 C62 123.3(12) . . ?
C63 C64 C69 116.5(12) . . ?
C63 C64 C65 122.6(14) . . ?
C69 C64 C65 120.8(12) . . ?
C68 C65 C67 104.7(16) . . ?
C68 C65 C66 108.6(16) . . ?
C67 C65 C66 103.8(14) . . ?
C68 C65 C64 112.0(14) . . ?
C67 C65 C64 117.3(15) . . ?
C66 C65 C64 109.8(13) . . ?
C70 C69 C64 124.4(10) . . ?
C69 C70 C75 118.3(11) . . ?
C69 C70 C71 120.9(9) . . ?
C75 C70 C71 120.8(9) . . ?
C74 C71 C73 109.8(10) . . ?
C74 C71 C70 110.8(10) . . ?
C73 C71 C70 110.3(10) . . ?
C74 C71 C72 108.0(10) . . ?
C73 C71 C72 105.7(10) . . ?
C70 C71 C72 112.0(9) . . ?
O9 C75 C70 123.8(10) . . ?
O9 C75 C62 116.9(8) . . ?
C70 C75 C62 119.3(10) . . ?
N6 C76 C77 128.7(9) . . ?
C90 C77 C76 121.8(9) . . ?
C90 C77 C78 122.3(8) . . ?
C76 C77 C78 115.5(9) . . ?
C79 C78 C77 119.4(9) . . ?
C84 C79 C78 117.2(9) . . ?
C84 C79 C80 123.4(10) . . ?
C78 C79 C80 118.8(10) . . ?
C81 C80 C82 108.0(13) . . ?
C81 C80 C83 108.5(12) . . ?
C82 C80 C83 105.8(11) . . ?
C81 C80 C79 115.3(11) . . ?
C82 C80 C79 110.1(11) . . ?
C83 C80 C79 108.7(11) . . ?
C85 C84 C79 125.4(9) . . ?
C84 C85 C90 117.6(9) . . ?
C84 C85 C86 121.1(8) . . ?
C90 C85 C86 121.3(9) . . ?
C87 C86 C85 111.5(9) . . ?
C87 C86 C88 107.9(9) . . ?
C85 C86 C88 110.5(8) . . ?
C87 C86 C89 108.4(9) . . ?
C85 C86 C89 108.6(8) . . ?
C88 C86 C89 109.9(9) . . ?
O11 C90 C77 120.1(8) . . ?
O11 C90 C85 122.0(9) . . ?
C77 C90 C85 117.9(9) . . ?

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
C7 N1 O2 Fe2 156.1(7) . . . . ?
Fe1 N1 O2 Fe2 -16.5(9) . . . . ?
O3 Fe2 O2 N1 -169.0(7) . . . . ?
O16 Fe2 O2 N1 -67.5(7) . . . . ?
O13 Fe2 O2 N1 16.0(7) . . . . ?
N2 Fe2 O2 N1 107.8(7) . . . . ?
O2 Fe2 O3 C16 -111.5(9) . . . . ?
O16 Fe2 O3 C16 134.5(9) . . . . ?
N2 Fe2 O3 C16 16.9(9) . . . . ?
C30 N2 O4 Fe3 79.0(8) . . . . ?
Fe2 N2 O4 Fe3 -96.9(5) . . . . ?
C30 N2 O4 Gd1 -152.2(6) . . . . ?
Fe2 N2 O4 Gd1 31.9(7) . . . . ?
C45 N3 O6 Fe1 166.3(6) . . . . ?
Fe6 N3 O6 Fe1 -15.7(7) . . . . ?
C46 N4 O8 Fe5 168.6(7) . . . . ?
Fe4 N4 O8 Fe5 -8.5(9) . . . . ?
O15 Fe3 O9 C75 -177.4(9) . . . . ?
O4 Fe3 O9 C75 -92.5(10) . . . . ?
O17 Fe3 O9 C75 90.7(10) . . . . ?
O14 Fe3 O9 C75 16(2) . . . . ?
N5 Fe3 O9 C75 -2.7(9) . . . . ?
C61 N5 O10 Fe4 -177.4(7) . . . . ?
Fe3 N5 O10 Fe4 2.3(9) . . . . ?
O7 Fe4 O10 N5 177.0(6) . . . . ?
O19 Fe4 O10 N5 81.2(7) . . . . ?
O14 Fe4 O10 N5 -7.3(7) . . . . ?
N4 Fe4 O10 N5 -97.8(7) . . . . ?
C76 N6 O12 Fe6 72.6(8) . . . . ?
Fe5 N6 O12 Fe6 -101.1(5) . . . . ?
C76 N6 O12 Gd1 -157.8(6) . . . . ?
Fe5 N6 O12 Gd1 28.5(7) . . . . ?
Fe1 O1 C1 C2 -163.4(7) . . . . ?
Fe1 O1 C1 C6 17.4(13) . . . . ?
O1 C1 C2 C3 178.1(8) . . . . ?
C6 C1 C2 C3 -2.8(14) . . . . ?
O1 C1 C2 C8 -5.0(15) . . . . ?
C6 C1 C2 C8 174.1(9) . . . . ?
C1 C2 C3 C4 1.7(15) . . . . ?
C8 C2 C3 C4 -175.2(10) . . . . ?
C2 C3 C4 C5 1.4(15) . . . . ?
C2 C3 C4 C12 178.3(11) . . . . ?
C3 C4 C5 C6 -3.4(16) . . . . ?
C12 C4 C5 C6 179.7(11) . . . . ?
C4 C5 C6 C7 175.9(10) . . . . ?
C4 C5 C6 C1 2.3(16) . . . . ?
O1 C1 C6 C5 -179.9(9) . . . . ?
C2 C1 C6 C5 0.9(14) . . . . ?
O1 C1 C6 C7 6.7(14) . . . . ?
C2 C1 C6 C7 -172.5(9) . . . . ?
O2 N1 C7 C6 174.4(9) . . . . ?
Fe1 N1 C7 C6 -13.3(15) . . . . ?
C5 C6 C7 N1 179.6(10) . . . . ?
C1 C6 C7 N1 -6.9(17) . . . . ?
C1 C2 C8 C11 175.4(9) . . . . ?
C3 C2 C8 C11 -7.7(13) . . . . ?
C1 C2 C8 C10 -65.5(12) . . . . ?
C3 C2 C8 C10 111.4(10) . . . . ?
C1 C2 C8 C9 56.2(13) . . . . ?
C3 C2 C8 C9 -126.9(10) . . . . ?
C5 C4 C12 C15 89.1(16) . . . . ?
C3 C4 C12 C15 -87.7(17) . . . . ?
C5 C4 C12 C13 -33.4(19) . . . . ?
C3 C4 C12 C13 149.8(13) . . . . ?
C5 C4 C12 C14 -157.1(12) . . . . ?
C3 C4 C12 C14 26.1(18) . . . . ?
Fe2 O3 C16 C29 -14.5(15) . . . . ?
Fe2 O3 C16 C17 165.2(7) . . . . ?
O3 C16 C17 C22 179.0(9) . . . . ?
C29 C16 C17 C22 -1.2(13) . . . . ?
O3 C16 C17 C18 -0.4(14) . . . . ?
C29 C16 C17 C18 179.4(10) . . . . ?
C16 C17 C18 C20 -55.1(14) . . . . ?
C22 C17 C18 C20 125.5(10) . . . . ?
C16 C17 C18 C19 64.1(12) . . . . ?
C22 C17 C18 C19 -115.3(11) . . . . ?
C16 C17 C18 C21 -176.9(9) . . . . ?
C22 C17 C18 C21 3.7(14) . . . . ?
C16 C17 C22 C23 0.0(16) . . . . ?
C18 C17 C22 C23 179.4(11) . . . . ?
C17 C22 C23 C28 0.5(18) . . . . ?
C17 C22 C23 C24 -176.5(11) . . . . ?
C22 C23 C24 C27 -161.1(15) . . . . ?
C28 C23 C24 C27 22(2) . . . . ?
C22 C23 C24 C25 -44(2) . . . . ?
C28 C23 C24 C25 139.4(15) . . . . ?
C22 C23 C24 C26 76.9(18) . . . . ?
C28 C23 C24 C26 -99.8(17) . . . . ?
C22 C23 C28 C29 0.4(17) . . . . ?
C24 C23 C28 C29 177.3(12) . . . . ?
C23 C28 C29 C16 -1.7(17) . . . . ?
C23 C28 C29 C30 -177.6(10) . . . . ?
O3 C16 C29 C28 -178.2(9) . . . . ?
C17 C16 C29 C28 2.0(15) . . . . ?
O3 C16 C29 C30 -2.4(15) . . . . ?
C17 C16 C29 C30 177.8(9) . . . . ?
O4 N2 C30 C29 -178.0(9) . . . . ?
Fe2 N2 C30 C29 -2.4(14) . . . . ?
C28 C29 C30 N2 -174.4(10) . . . . ?
C16 C29 C30 N2 9.5(16) . . . . ?
C44 C31 C32 C33 0.9(14) . . . . ?
C45 C31 C32 C33 -175.0(8) . . . . ?
C31 C32 C33 C38 -5.3(15) . . . . ?
C31 C32 C33 C34 178.0(11) . . . . ?
C32 C33 C34 C37 122.2(17) . . . . ?
C38 C33 C34 C37 -54(2) . . . . ?
C32 C33 C34 C35 -11(2) . . . . ?
C38 C33 C34 C35 172.5(14) . . . . ?
C32 C33 C34 C36 -123.0(13) . . . . ?
C38 C33 C34 C36 60.4(16) . . . . ?
C32 C33 C38 C39 5.3(17) . . . . ?
C34 C33 C38 C39 -178.1(11) . . . . ?
C33 C38 C39 C44 -0.5(15) . . . . ?
C33 C38 C39 C40 -179.8(10) . . . . ?
C38 C39 C40 C43 -117.3(11) . . . . ?
C44 C39 C40 C43 63.4(11) . . . . ?
C38 C39 C40 C41 2.2(14) . . . . ?
C44 C39 C40 C41 -177.1(9) . . . . ?
C38 C39 C40 C42 120.8(11) . . . . ?
C44 C39 C40 C42 -58.5(12) . . . . ?
Fe6 O5 C44 C31 17.2(13) . . . . ?
Fe6 O5 C44 C39 -165.6(6) . . . . ?
C45 C31 C44 O5 -3.1(14) . . . . ?
C32 C31 C44 O5 -178.8(8) . . . . ?
C45 C31 C44 C39 179.8(8) . . . . ?
C32 C31 C44 C39 4.1(13) . . . . ?
C38 C39 C44 O5 178.6(8) . . . . ?
C40 C39 C44 O5 -2.0(13) . . . . ?
C38 C39 C44 C31 -4.2(13) . . . . ?
C40 C39 C44 C31 175.2(9) . . . . ?
O6 N3 C45 C31 176.3(8) . . . . ?
Fe6 N3 C45 C31 -1.5(13) . . . . ?
C44 C31 C45 N3 -3.3(15) . . . . ?
C32 C31 C45 N3 172.5(9) . . . . ?
O8 N4 C46 C47 -179.3(9) . . . . ?
Fe4 N4 C46 C47 -2.5(16) . . . . ?
N4 C46 C47 C56 -3.0(17) . . . . ?
N4 C46 C47 C48 176.8(10) . . . . ?
C56 C47 C48 C49 -2.7(17) . . . . ?
C46 C47 C48 C49 177.5(10) . . . . ?
C47 C48 C49 C54 3.0(18) . . . . ?
C47 C48 C49 C50 179.0(12) . . . . ?
C48 C49 C50 C53 146.1(16) . . . . ?
C54 C49 C50 C53 -38(2) . . . . ?
C48 C49 C50 C52 -67(2) . . . . ?
C54 C49 C50 C52 108.8(18) . . . . ?
C48 C49 C50 C51 40.3(19) . . . . ?
C54 C49 C50 C51 -143.8(13) . . . . ?
C48 C49 C54 C55 -2.3(19) . . . . ?
C50 C49 C54 C55 -178.5(12) . . . . ?
C49 C54 C55 C56 1.1(18) . . . . ?
C49 C54 C55 C57 178.9(12) . . . . ?
Fe4 O7 C56 C47 11.7(15) . . . . ?
Fe4 O7 C56 C55 -170.2(7) . . . . ?
C48 C47 C56 O7 179.6(9) . . . . ?
C46 C47 C56 O7 -0.6(15) . . . . ?
C48 C47 C56 C55 1.5(15) . . . . ?
C46 C47 C56 C55 -178.8(9) . . . . ?
C54 C55 C56 O7 -178.8(9) . . . . ?
C57 C55 C56 O7 3.4(16) . . . . ?
C54 C55 C56 C47 -0.6(15) . . . . ?
C57 C55 C56 C47 -178.5(11) . . . . ?
C54 C55 C57 C60 -122.3(13) . . . . ?
C56 C55 C57 C60 55.4(16) . . . . ?
C54 C55 C57 C58 -1.1(18) . . . . ?
C56 C55 C57 C58 176.6(11) . . . . ?
C54 C55 C57 C59 112.6(13) . . . . ?
C56 C55 C57 C59 -69.8(14) . . . . ?
O10 N5 C61 C62 179.8(9) . . . . ?
Fe3 N5 C61 C62 0.2(15) . . . . ?
N5 C61 C62 C75 1.1(18) . . . . ?
N5 C61 C62 C63 176.2(10) . . . . ?
C75 C62 C63 C64 -2.1(18) . . . . ?
C61 C62 C63 C64 -177.5(12) . . . . ?
C62 C63 C64 C69 -1(2) . . . . ?
C62 C63 C64 C65 -179.6(13) . . . . ?
C63 C64 C65 C68 69(2) . . . . ?
C69 C64 C65 C68 -110.1(18) . . . . ?
C63 C64 C65 C67 -170.2(16) . . . . ?
C69 C64 C65 C67 11(2) . . . . ?
C63 C64 C65 C66 -52(2) . . . . ?
C69 C64 C65 C66 129.1(15) . . . . ?
C63 C64 C69 C70 2(2) . . . . ?
C65 C64 C69 C70 -178.9(12) . . . . ?
C64 C69 C70 C75 -0.7(17) . . . . ?
C64 C69 C70 C71 178.9(12) . . . . ?
C69 C70 C71 C74 -119.8(11) . . . . ?
C75 C70 C71 C74 59.7(13) . . . . ?
C69 C70 C71 C73 118.3(11) . . . . ?
C75 C70 C71 C73 -62.2(13) . . . . ?
C69 C70 C71 C72 0.9(15) . . . . ?
C75 C70 C71 C72 -179.6(9) . . . . ?
Fe3 O9 C75 C70 -177.4(7) . . . . ?
Fe3 O9 C75 C62 4.2(15) . . . . ?
C69 C70 C75 O9 179.3(9) . . . . ?
C71 C70 C75 O9 -0.2(15) . . . . ?
C69 C70 C75 C62 -2.4(15) . . . . ?
C71 C70 C75 C62 178.1(10) . . . . ?
C63 C62 C75 O9 -177.9(9) . . . . ?
C61 C62 C75 O9 -2.9(16) . . . . ?
C63 C62 C75 C70 3.6(15) . . . . ?
C61 C62 C75 C70 178.6(10) . . . . ?
O12 N6 C76 C77 -173.8(8) . . . . ?
Fe5 N6 C76 C77 -0.5(14) . . . . ?
N6 C76 C77 C90 2.8(15) . . . . ?
N6 C76 C77 C78 176.1(9) . . . . ?
C90 C77 C78 C79 -2.2(14) . . . . ?
C76 C77 C78 C79 -175.5(8) . . . . ?
C77 C78 C79 C84 -0.1(14) . . . . ?
C77 C78 C79 C80 171.6(10) . . . . ?
C84 C79 C80 C81 -160.5(12) . . . . ?
C78 C79 C80 C81 28.4(18) . . . . ?
C84 C79 C80 C82 77.0(15) . . . . ?
C78 C79 C80 C82 -94.1(13) . . . . ?
C84 C79 C80 C83 -38.6(16) . . . . ?
C78 C79 C80 C83 150.4(11) . . . . ?
C78 C79 C84 C85 -1.2(15) . . . . ?
C80 C79 C84 C85 -172.4(11) . . . . ?
C79 C84 C85 C90 4.3(15) . . . . ?
C79 C84 C85 C86 -176.9(9) . . . . ?
C84 C85 C86 C87 4.8(14) . . . . ?
C90 C85 C86 C87 -176.6(9) . . . . ?
C84 C85 C86 C88 -115.2(10) . . . . ?
C90 C85 C86 C88 63.4(12) . . . . ?
C84 C85 C86 C89 124.2(10) . . . . ?
C90 C85 C86 C89 -57.1(12) . . . . ?
Fe5 O11 C90 C77 -0.9(14) . . . . ?
Fe5 O11 C90 C85 178.7(6) . . . . ?
C76 C77 C90 O11 -2.1(14) . . . . ?
C78 C77 C90 O11 -175.0(8) . . . . ?
C76 C77 C90 C85 178.2(8) . . . . ?
C78 C77 C90 C85 5.4(13) . . . . ?
C84 C85 C90 O11 174.1(8) . . . . ?
C86 C85 C90 O11 -4.6(14) . . . . ?
C84 C85 C90 C77 -6.2(13) . . . . ?
C86 C85 C90 C77 175.1(9) . . . . ?

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
C96 H96C O20 0.96 2.57 3.173(13) 121.3 .
C95 H95C O7 0.96 2.63 3.159(16) 114.9 .
C93 H93C O19 0.96 2.63 3.243(15) 122.3 .
O21 H21F O4 0.85 2.56 3.005(9) 113.6 .
O21 H21F N2 0.85 2.60 3.266(10) 137.0 .
O21 H21E O19 0.84 2.55 2.972(9) 112.5 .
O20 H20D N6 0.83 2.52 3.133(10) 131.5 .
O20 H20D N6 0.83 2.52 3.133(10) 131.5 .
O21 H21E O19 0.84 2.55 2.972(9) 112.5 .
O21 H21F N2 0.85 2.60 3.266(10) 137.0 .
O21 H21F O4 0.85 2.56 3.005(9) 113.6 .
C93 H93C O19 0.96 2.63 3.243(15) 122.3 .
C95 H95C O7 0.96 2.63 3.159(16) 114.9 .

_refine_diff_density_max         2.336
_refine_diff_density_min         -2.240
_refine_diff_density_rms         0.130

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_161206d
_database_code_depnum_ccdc_archive 'CCDC 1536891'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H144 Dy Fe6 N6 O21'
_chemical_formula_weight         2203.75

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.9271(17)
_cell_length_b                   19.4263(18)
_cell_length_c                   20.7719(19)
_cell_angle_alpha                70.0640(10)
_cell_angle_beta                 76.612(2)
_cell_angle_gamma                68.9900(10)
_cell_volume                     6650.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6315
_cell_measurement_theta_min      2.2145
_cell_measurement_theta_max      20.5645

_exptl_crystal_description       block
_exptl_crystal_colour            black-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             2292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.243
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34229
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.242
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.003 0.000 1420 188 ' '
2 0.105 0.065 0.398 57 5 ' '
3 0.500 0.500 0.500 261 58 ' '
4 0.895 0.935 0.602 57 5 ' '
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             23146
_reflns_number_gt                11735
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23146
_refine_ls_number_parameters     1205
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.58075(2) 0.72303(2) 0.25228(2) 0.04654(11) Uani 1 1 d . . . . .
Fe1 Fe 0.71094(5) 0.76485(5) 0.30635(4) 0.0454(2) Uani 1 1 d . . . . .
Fe2 Fe 0.77258(5) 0.74401(5) 0.14370(4) 0.0510(3) Uani 1 1 d . . . . .
Fe6 Fe 0.76529(5) 0.59982(5) 0.25457(4) 0.0432(2) Uani 1 1 d . . . . .
Fe4 Fe 0.44282(5) 0.68773(5) 0.20390(5) 0.0489(3) Uani 1 1 d . . . . .
Fe3 Fe 0.62954(5) 0.61438(5) 0.13729(4) 0.0467(3) Uani 1 1 d . . . . .
Fe5 Fe 0.57372(5) 0.51858(5) 0.27488(4) 0.0453(2) Uani 1 1 d . . . . .
N1 N 0.7763(3) 0.8272(3) 0.2315(3) 0.0557(15) Uani 1 1 d . . . . .
N2 N 0.6838(3) 0.7510(3) 0.0946(3) 0.0535(15) Uani 1 1 d . . . . .
N3 N 0.8062(3) 0.6062(3) 0.3408(2) 0.0458(13) Uani 1 1 d . . . . .
N4 N 0.4133(3) 0.5929(3) 0.2716(2) 0.0511(15) Uani 1 1 d . . . . .
N5 N 0.5357(3) 0.6591(3) 0.0782(3) 0.0574(15) Uani 1 1 d . . . . .
N6 N 0.6456(3) 0.5316(3) 0.3301(3) 0.0448(13) Uani 1 1 d . . . . .
O1 O 0.7045(2) 0.8316(2) 0.3606(2) 0.0548(12) Uani 1 1 d . . . . .
O2 O 0.7891(3) 0.8255(3) 0.1630(2) 0.0771(15) Uani 1 1 d . . . . .
O3 O 0.8236(2) 0.7703(3) 0.0521(2) 0.0619(13) Uani 1 1 d . . . . .
O4 O 0.6229(2) 0.7227(2) 0.1351(2) 0.0521(12) Uani 1 1 d . . . . .
O5 O 0.8262(2) 0.4941(2) 0.2801(2) 0.0488(11) Uani 1 1 d . . . . .
O6 O 0.7747(2) 0.6726(2) 0.3632(2) 0.0549(12) Uani 1 1 d . . . . .
O7 O 0.3347(2) 0.7363(2) 0.2014(2) 0.0595(13) Uani 1 1 d . . . . .
O8 O 0.4682(2) 0.5275(2) 0.3030(2) 0.0609(13) Uani 1 1 d . . . . .
O9 O 0.6899(2) 0.6002(2) 0.0525(2) 0.0565(12) Uani 1 1 d . . . . .
O10 O 0.4616(3) 0.6886(3) 0.1090(2) 0.0715(14) Uani 1 1 d . . . . .
O11 O 0.6018(2) 0.4132(2) 0.3301(2) 0.0483(11) Uani 1 1 d . . . . .
O12 O 0.6610(2) 0.6023(2) 0.31109(19) 0.0449(11) Uani 1 1 d . . . . .
O13 O 0.7121(2) 0.7171(2) 0.23537(18) 0.0425(10) Uani 1 1 d . . . . .
O14 O 0.5505(2) 0.6306(2) 0.22157(18) 0.0419(10) Uani 1 1 d . . . . .
O15 O 0.7263(2) 0.5795(2) 0.18159(19) 0.0554(12) Uani 1 1 d . . . . .
H15E H 0.7394 0.5307 0.1921 0.066 Uiso 1 1 d R U . . .
O16 O 0.8423(2) 0.6432(2) 0.1819(2) 0.0524(11) Uani 1 1 d . . . . .
O17 O 0.6151(2) 0.5086(2) 0.1823(2) 0.0547(12) Uani 1 1 d . . . . .
O18 O 0.6029(2) 0.7736(2) 0.3284(2) 0.0548(12) Uani 1 1 d . . . . .
O19 O 0.4575(2) 0.7709(2) 0.2257(2) 0.0616(13) Uani 1 1 d . . . . .
O20 O 0.5076(3) 0.6710(3) 0.3611(2) 0.0686(14) Uani 1 1 d . . . . .
H20D H 0.5330 0.6251 0.3801 0.082 Uiso 1 1 d R U . . .
O21 O 0.5674(3) 0.8600(3) 0.1906(3) 0.0870(16) Uani 1 1 d . . . . .
H21E H 0.5202 0.8766 0.1862 0.104 Uiso 1 1 d R U . . .
H21F H 0.5895 0.8558 0.1509 0.104 Uiso 1 1 d R U . . .
C1 C 0.7494(4) 0.8698(4) 0.3634(3) 0.0495(17) Uani 1 1 d . . . . .
C2 C 0.7390(4) 0.9001(3) 0.4199(3) 0.0479(17) Uani 1 1 d . . . . .
C3 C 0.7893(4) 0.9383(4) 0.4182(4) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.7834 0.9575 0.4551 0.079 Uiso 1 1 calc R U . . .
C4 C 0.8498(4) 0.9501(4) 0.3632(4) 0.069(2) Uani 1 1 d . . . . .
C5 C 0.8549(4) 0.9238(4) 0.3108(4) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.8922 0.9320 0.2736 0.081 Uiso 1 1 calc R U . . .
C6 C 0.8064(4) 0.8841(4) 0.3083(4) 0.0591(19) Uani 1 1 d . . . . .
C7 C 0.8138(4) 0.8650(4) 0.2442(4) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.8492 0.8818 0.2085 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6723(4) 0.8948(4) 0.4777(4) 0.0646(19) Uani 1 1 d . U . . .
C9 C 0.6720(4) 0.8106(4) 0.5113(4) 0.076(2) Uani 1 1 d . U . . .
H9A H 0.6687 0.7897 0.4768 0.114 Uiso 1 1 calc R U . . .
H9B H 0.6290 0.8091 0.5463 0.114 Uiso 1 1 calc R U . . .
H9C H 0.7182 0.7808 0.5318 0.114 Uiso 1 1 calc R U . . .
C10 C 0.5958(4) 0.9454(4) 0.4476(4) 0.083(2) Uani 1 1 d . U . . .
H10A H 0.5963 0.9977 0.4280 0.125 Uiso 1 1 calc R U . . .
H10B H 0.5540 0.9430 0.4838 0.125 Uiso 1 1 calc R U . . .
H10C H 0.5901 0.9268 0.4124 0.125 Uiso 1 1 calc R U . . .
C11 C 0.6753(5) 0.9273(5) 0.5353(4) 0.095(3) Uani 1 1 d . U . . .
H11A H 0.7204 0.8966 0.5572 0.143 Uiso 1 1 calc R U . . .
H11B H 0.6311 0.9258 0.5689 0.143 Uiso 1 1 calc R U . . .
H11C H 0.6762 0.9794 0.5155 0.143 Uiso 1 1 calc R U . . .
C12 C 0.8982(7) 0.9965(7) 0.3662(6) 0.126(4) Uani 1 1 d . U . . .
C13 C 0.9742(7) 0.9732(8) 0.3285(7) 0.194(4) Uani 1 1 d . U . . .
H13A H 0.9721 0.9981 0.2800 0.292 Uiso 1 1 calc R U . . .
H13B H 0.9912 0.9184 0.3365 0.292 Uiso 1 1 calc R U . . .
H13C H 1.0091 0.9878 0.3442 0.292 Uiso 1 1 calc R U . . .
C14 C 0.9136(7) 0.9878(7) 0.4358(6) 0.171(4) Uani 1 1 d . U . . .
H14A H 0.9487 0.9379 0.4528 0.257 Uiso 1 1 calc R U . . .
H14B H 0.8667 0.9933 0.4665 0.257 Uiso 1 1 calc R U . . .
H14C H 0.9352 1.0267 0.4331 0.257 Uiso 1 1 calc R U . . .
C15 C 0.8646(7) 1.0782(7) 0.3383(7) 0.197(5) Uani 1 1 d . U . . .
H15A H 0.9033 1.1031 0.3264 0.295 Uiso 1 1 calc R U . . .
H15B H 0.8258 1.0979 0.3721 0.295 Uiso 1 1 calc R U . . .
H15C H 0.8423 1.0879 0.2978 0.295 Uiso 1 1 calc R U . . .
C16 C 0.8033(5) 0.8021(4) -0.0115(4) 0.061(2) Uani 1 1 d . . . . .
C17 C 0.8566(4) 0.8291(4) -0.0679(4) 0.062(2) Uani 1 1 d . . . . .
C18 C 0.9339(5) 0.8268(5) -0.0559(4) 0.078(2) Uani 1 1 d . U . . .
C19 C 0.9834(5) 0.7404(5) -0.0323(4) 0.112(3) Uani 1 1 d . U . . .
H19A H 0.9617 0.7159 0.0124 0.169 Uiso 1 1 calc R U . . .
H19B H 1.0345 0.7376 -0.0302 0.169 Uiso 1 1 calc R U . . .
H19C H 0.9842 0.7148 -0.0648 0.169 Uiso 1 1 calc R U . . .
C20 C 0.9262(5) 0.8679(5) -0.0026(4) 0.097(3) Uani 1 1 d . U . . .
H20A H 0.8935 0.9199 -0.0169 0.145 Uiso 1 1 calc R U . . .
H20B H 0.9756 0.8683 0.0013 0.145 Uiso 1 1 calc R U . . .
H20C H 0.9046 0.8415 0.0413 0.145 Uiso 1 1 calc R U . . .
C21 C 0.9791(5) 0.8652(5) -0.1237(4) 0.106(3) Uani 1 1 d . U . . .
H21A H 0.9852 0.8403 -0.1582 0.159 Uiso 1 1 calc R U . . .
H21B H 1.0283 0.8603 -0.1144 0.159 Uiso 1 1 calc R U . . .
H21C H 0.9513 0.9187 -0.1401 0.159 Uiso 1 1 calc R U . . .
C22 C 0.8327(5) 0.8577(4) -0.1333(4) 0.076(2) Uani 1 1 d . . . . .
H22A H 0.8656 0.8773 -0.1699 0.092 Uiso 1 1 calc R U . . .
C23 C 0.7647(5) 0.8596(4) -0.1489(4) 0.075(2) Uani 1 1 d . . . . .
C24 C 0.7447(7) 0.8883(8) -0.2224(4) 0.119(3) Uani 1 1 d . U . . .
C25 C 0.7597(8) 0.9596(7) -0.2612(6) 0.199(5) Uani 1 1 d . U . . .
H25A H 0.8138 0.9515 -0.2690 0.298 Uiso 1 1 calc R U . . .
H25B H 0.7354 0.9968 -0.2357 0.298 Uiso 1 1 calc R U . . .
H25C H 0.7401 0.9782 -0.3047 0.298 Uiso 1 1 calc R U . . .
C26 C 0.7807(8) 0.8285(8) -0.2568(6) 0.208(5) Uani 1 1 d . U . . .
H26A H 0.7555 0.8403 -0.2961 0.312 Uiso 1 1 calc R U . . .
H26B H 0.7771 0.7801 -0.2254 0.312 Uiso 1 1 calc R U . . .
H26C H 0.8335 0.8254 -0.2716 0.312 Uiso 1 1 calc R U . . .
C27 C 0.6645(8) 0.9130(9) -0.2299(6) 0.234(6) Uani 1 1 d . U . . .
H27A H 0.6590 0.9209 -0.2770 0.351 Uiso 1 1 calc R U . . .
H27B H 0.6393 0.9602 -0.2177 0.351 Uiso 1 1 calc R U . . .
H27C H 0.6420 0.8742 -0.2001 0.351 Uiso 1 1 calc R U . . .
C28 C 0.7149(5) 0.8329(4) -0.0933(3) 0.069(2) Uani 1 1 d . . . . .
H28A H 0.6681 0.8337 -0.1012 0.083 Uiso 1 1 calc R U . . .
C29 C 0.7332(5) 0.8048(4) -0.0255(3) 0.061(2) Uani 1 1 d . . . . .
C30 C 0.6785(4) 0.7761(4) 0.0291(3) 0.0561(19) Uani 1 1 d . . . . .
H30 H 0.6351 0.7756 0.0155 0.067 Uiso 1 1 calc R U . . .
C31 C 0.9000(4) 0.4782(4) 0.3665(3) 0.0463(16) Uani 1 1 d . . . . .
C32 C 0.9598(4) 0.4318(4) 0.4059(3) 0.065(2) Uani 1 1 d . . . . .
H32 H 0.9695 0.4496 0.4382 0.078 Uiso 1 1 calc R U . . .
C33 C 1.0047(4) 0.3608(5) 0.3985(4) 0.067(2) Uani 1 1 d . . . . .
C34 C 1.0736(6) 0.3112(6) 0.4389(6) 0.111(3) Uani 1 1 d . U . . .
C35 C 1.0923(6) 0.3518(6) 0.4810(6) 0.147(4) Uani 1 1 d . U . . .
H35A H 1.0463 0.3759 0.5065 0.220 Uiso 1 1 calc R U . . .
H35B H 1.1150 0.3901 0.4505 0.220 Uiso 1 1 calc R U . . .
H35C H 1.1274 0.3149 0.5124 0.220 Uiso 1 1 calc R U . . .
C36 C 1.1469(6) 0.3076(7) 0.3802(6) 0.190(5) Uani 1 1 d . U . . .
H36A H 1.1864 0.3161 0.3955 0.285 Uiso 1 1 calc R U . . .
H36B H 1.1324 0.3467 0.3382 0.285 Uiso 1 1 calc R U . . .
H36C H 1.1652 0.2580 0.3721 0.285 Uiso 1 1 calc R U . . .
C37 C 1.0717(7) 0.2374(7) 0.4789(7) 0.186(4) Uani 1 1 d . U . . .
H37A H 1.1207 0.2075 0.4941 0.279 Uiso 1 1 calc R U . . .
H37B H 1.0593 0.2129 0.4517 0.279 Uiso 1 1 calc R U . . .
H37C H 1.0337 0.2410 0.5183 0.279 Uiso 1 1 calc R U . . .
C38 C 0.9843(4) 0.3339(4) 0.3542(4) 0.066(2) Uani 1 1 d . . . . .
H38 H 1.0122 0.2844 0.3516 0.079 Uiso 1 1 calc R U . . .
C39 C 0.9252(4) 0.3746(4) 0.3129(3) 0.0520(18) Uani 1 1 d . . . . .
C40 C 0.9083(4) 0.3385(4) 0.2656(4) 0.0619(19) Uani 1 1 d . U . . .
C41 C 0.9604(4) 0.2556(4) 0.2697(4) 0.089(2) Uani 1 1 d . U . . .
H41A H 1.0123 0.2556 0.2550 0.134 Uiso 1 1 calc R U . . .
H41B H 0.9453 0.2359 0.2403 0.134 Uiso 1 1 calc R U . . .
H41C H 0.9559 0.2239 0.3165 0.134 Uiso 1 1 calc R U . . .
C42 C 0.8250(4) 0.3362(4) 0.2834(4) 0.077(2) Uani 1 1 d . U . . .
H42A H 0.8171 0.3063 0.3305 0.115 Uiso 1 1 calc R U . . .
H42B H 0.8154 0.3131 0.2534 0.115 Uiso 1 1 calc R U . . .
H42C H 0.7907 0.3875 0.2775 0.115 Uiso 1 1 calc R U . . .
C43 C 0.9189(5) 0.3879(5) 0.1884(4) 0.088(2) Uani 1 1 d . U . . .
H43A H 0.8879 0.4403 0.1841 0.132 Uiso 1 1 calc R U . . .
H43B H 0.9037 0.3678 0.1594 0.132 Uiso 1 1 calc R U . . .
H43C H 0.9715 0.3858 0.1747 0.132 Uiso 1 1 calc R U . . .
C44 C 0.8824(4) 0.4499(4) 0.3186(3) 0.0473(17) Uani 1 1 d . . . . .
C45 C 0.8588(4) 0.5522(4) 0.3760(3) 0.0488(17) Uani 1 1 d . . . . .
H45 H 0.8710 0.5632 0.4115 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3453(4) 0.5852(4) 0.2886(3) 0.0575(19) Uani 1 1 d . . . . .
H46 H 0.3416 0.5386 0.3195 0.069 Uiso 1 1 calc R U . . .
C47 C 0.2747(4) 0.6408(4) 0.2650(3) 0.0540(18) Uani 1 1 d . . . . .
C48 C 0.2086(4) 0.6174(5) 0.2873(4) 0.068(2) Uani 1 1 d . . . . .
H48 H 0.2121 0.5679 0.3160 0.082 Uiso 1 1 calc R U . . .
C49 C 0.1395(5) 0.6656(5) 0.2677(4) 0.077(2) Uani 1 1 d . . . . .
C50 C 0.0663(6) 0.6437(9) 0.2944(7) 0.154(4) Uani 1 1 d . U . . .
C51 C 0.0686(6) 0.5851(8) 0.3678(7) 0.202(5) Uani 1 1 d . U . . .
H51A H 0.0763 0.6071 0.3996 0.302 Uiso 1 1 calc R U . . .
H51B H 0.1097 0.5388 0.3664 0.302 Uiso 1 1 calc R U . . .
H51C H 0.0212 0.5735 0.3826 0.302 Uiso 1 1 calc R U . . .
C52 C 0.0651(7) 0.5958(9) 0.2510(8) 0.223(5) Uani 1 1 d . U . . .
H52A H 0.0314 0.5655 0.2749 0.335 Uiso 1 1 calc R U . . .
H52B H 0.1156 0.5624 0.2425 0.335 Uiso 1 1 calc R U . . .
H52C H 0.0474 0.6290 0.2078 0.335 Uiso 1 1 calc R U . . .
C53 C -0.0021(7) 0.7039(9) 0.2986(8) 0.255(6) Uani 1 1 d . U . . .
H53A H -0.0201 0.7270 0.2542 0.382 Uiso 1 1 calc R U . . .
H53B H 0.0070 0.7419 0.3126 0.382 Uiso 1 1 calc R U . . .
H53C H -0.0397 0.6839 0.3317 0.382 Uiso 1 1 calc R U . . .
C54 C 0.1364(4) 0.7382(5) 0.2229(4) 0.081(3) Uani 1 1 d . . . . .
H54 H 0.0895 0.7708 0.2088 0.097 Uiso 1 1 calc R U . . .
C55 C 0.2008(4) 0.7655(4) 0.1972(4) 0.066(2) Uani 1 1 d . . . . .
C56 C 0.2714(4) 0.7160(4) 0.2200(3) 0.0528(18) Uani 1 1 d . . . . .
C57 C 0.1914(5) 0.8473(5) 0.1482(5) 0.094(3) Uani 1 1 d . U . . .
C58 C 0.1114(5) 0.8878(5) 0.1237(5) 0.127(3) Uani 1 1 d . U . . .
H58A H 0.1127 0.9329 0.0858 0.191 Uiso 1 1 calc R U . . .
H58B H 0.0748 0.9025 0.1610 0.191 Uiso 1 1 calc R U . . .
H58C H 0.0972 0.8533 0.1090 0.191 Uiso 1 1 calc R U . . .
C59 C 0.2049(5) 0.8978(5) 0.1847(5) 0.124(3) Uani 1 1 d . U . . .
H59A H 0.2452 0.8676 0.2130 0.186 Uiso 1 1 calc R U . . .
H59B H 0.1590 0.9169 0.2131 0.186 Uiso 1 1 calc R U . . .
H59C H 0.2190 0.9402 0.1508 0.186 Uiso 1 1 calc R U . . .
C60 C 0.2475(5) 0.8433(5) 0.0836(5) 0.133(4) Uani 1 1 d . U . . .
H60A H 0.2444 0.8945 0.0545 0.200 Uiso 1 1 calc R U . . .
H60B H 0.2355 0.8157 0.0593 0.200 Uiso 1 1 calc R U . . .
H60C H 0.2982 0.8173 0.0959 0.200 Uiso 1 1 calc R U . . .
C61 C 0.5365(5) 0.6653(5) 0.0135(4) 0.072(2) Uani 1 1 d . . . . .
C62 C 0.6059(5) 0.6401(5) -0.0311(4) 0.069(2) Uani 1 1 d . . . . .
C63 C 0.5967(5) 0.6482(5) -0.0999(4) 0.095(3) Uani 1 1 d . . . . .
H63 H 0.5476 0.6691 -0.1123 0.114 Uiso 1 1 calc R U . . .
C64 C 0.6554(7) 0.6272(6) -0.1482(4) 0.099(3) Uani 1 1 d . . . . .
C65 C 0.6405(8) 0.6327(9) -0.2209(6) 0.145(4) Uani 1 1 d . U . . .
C66 C 0.5776(7) 0.5992(7) -0.2165(5) 0.174(4) Uani 1 1 d . U . . .
H66A H 0.5827 0.5858 -0.2581 0.260 Uiso 1 1 calc R U . . .
H66B H 0.5288 0.6366 -0.2107 0.260 Uiso 1 1 calc R U . . .
H66C H 0.5816 0.5540 -0.1778 0.260 Uiso 1 1 calc R U . . .
C67 C 0.7065(8) 0.5907(9) -0.2582(6) 0.216(5) Uani 1 1 d . U . . .
H67A H 0.6965 0.6007 -0.3043 0.324 Uiso 1 1 calc R U . . .
H67B H 0.7175 0.5366 -0.2353 0.324 Uiso 1 1 calc R U . . .
H67C H 0.7495 0.6068 -0.2599 0.324 Uiso 1 1 calc R U . . .
C68 C 0.6153(8) 0.7105(8) -0.2566(6) 0.199(5) Uani 1 1 d . U . . .
H68A H 0.6520 0.7347 -0.2577 0.298 Uiso 1 1 calc R U . . .
H68B H 0.5672 0.7346 -0.2337 0.298 Uiso 1 1 calc R U . . .
H68C H 0.6095 0.7158 -0.3029 0.298 Uiso 1 1 calc R U . . .
C69 C 0.7287(5) 0.5953(5) -0.1271(4) 0.082(3) Uani 1 1 d . . . . .
H69 H 0.7697 0.5797 -0.1591 0.099 Uiso 1 1 calc R U . . .
C70 C 0.7440(4) 0.5856(4) -0.0616(4) 0.064(2) Uani 1 1 d . . . . .
C71 C 0.8261(5) 0.5520(5) -0.0432(4) 0.074(2) Uani 1 1 d . U . . .
C72 C 0.8868(5) 0.5282(5) -0.1030(4) 0.104(3) Uani 1 1 d . U . . .
H72A H 0.8746 0.4917 -0.1167 0.156 Uiso 1 1 calc R U . . .
H72B H 0.9363 0.5053 -0.0876 0.156 Uiso 1 1 calc R U . . .
H72C H 0.8869 0.5729 -0.1416 0.156 Uiso 1 1 calc R U . . .
C73 C 0.8460(5) 0.6129(5) -0.0239(4) 0.094(2) Uani 1 1 d . U . . .
H73A H 0.8477 0.6558 -0.0640 0.141 Uiso 1 1 calc R U . . .
H73B H 0.8949 0.5903 -0.0072 0.141 Uiso 1 1 calc R U . . .
H73C H 0.8079 0.6302 0.0114 0.141 Uiso 1 1 calc R U . . .
C74 C 0.8361(5) 0.4785(5) 0.0161(4) 0.105(3) Uani 1 1 d . U . . .
H74A H 0.8021 0.4891 0.0561 0.157 Uiso 1 1 calc R U . . .
H74B H 0.8878 0.4590 0.0263 0.157 Uiso 1 1 calc R U . . .
H74C H 0.8247 0.4409 0.0033 0.157 Uiso 1 1 calc R U . . .
C75 C 0.6804(4) 0.6082(4) -0.0112(3) 0.0567(19) Uani 1 1 d . . . . .
C76 C 0.6814(3) 0.4792(4) 0.3807(3) 0.0445(16) Uani 1 1 d . . . . .
H76 H 0.7100 0.4949 0.4006 0.053 Uiso 1 1 calc R U . . .
C77 C 0.6821(3) 0.4007(4) 0.4095(3) 0.0434(16) Uani 1 1 d . . . . .
C78 C 0.7300(4) 0.3539(4) 0.4606(3) 0.0514(18) Uani 1 1 d . . . . .
H78 H 0.7567 0.3759 0.4761 0.062 Uiso 1 1 calc R U . . .
C79 C 0.7388(4) 0.2767(4) 0.4886(3) 0.0544(18) Uani 1 1 d . . . . .
C80 C 0.7973(5) 0.2237(5) 0.5389(4) 0.084(2) Uani 1 1 d . U . . .
C81 C 0.8097(6) 0.2646(6) 0.5821(5) 0.151(4) Uani 1 1 d . U . . .
H81A H 0.8421 0.2284 0.6161 0.226 Uiso 1 1 calc R U . . .
H81B H 0.7615 0.2891 0.6047 0.226 Uiso 1 1 calc R U . . .
H81C H 0.8335 0.3028 0.5533 0.226 Uiso 1 1 calc R U . . .
C82 C 0.8702(5) 0.1913(6) 0.4989(5) 0.140(4) Uani 1 1 d . U . . .
H82A H 0.8908 0.2319 0.4703 0.211 Uiso 1 1 calc R U . . .
H82B H 0.8614 0.1661 0.4703 0.211 Uiso 1 1 calc R U . . .
H82C H 0.9058 0.1547 0.5300 0.211 Uiso 1 1 calc R U . . .
C83 C 0.7713(6) 0.1545(6) 0.5911(5) 0.152(4) Uani 1 1 d . U . . .
H83A H 0.8066 0.1264 0.6245 0.227 Uiso 1 1 calc R U . . .
H83B H 0.7700 0.1212 0.5666 0.227 Uiso 1 1 calc R U . . .
H83C H 0.7213 0.1737 0.6142 0.227 Uiso 1 1 calc R U . . .
C84 C 0.6967(4) 0.2469(4) 0.4630(3) 0.0568(19) Uani 1 1 d . . . . .
H84 H 0.7020 0.1947 0.4813 0.068 Uiso 1 1 calc R U . . .
C85 C 0.6482(4) 0.2888(4) 0.4132(3) 0.0479(17) Uani 1 1 d . . . . .
C86 C 0.6024(4) 0.2517(4) 0.3902(4) 0.0617(19) Uani 1 1 d . U . . .
C87 C 0.6113(5) 0.1678(4) 0.4322(4) 0.094(3) Uani 1 1 d . U . . .
H87A H 0.5795 0.1487 0.4172 0.140 Uiso 1 1 calc R U . . .
H87B H 0.5964 0.1648 0.4803 0.140 Uiso 1 1 calc R U . . .
H87C H 0.6636 0.1374 0.4254 0.140 Uiso 1 1 calc R U . . .
C88 C 0.6283(5) 0.2555(4) 0.3133(4) 0.085(2) Uani 1 1 d . U . . .
H88A H 0.6185 0.3083 0.2861 0.127 Uiso 1 1 calc R U . . .
H88B H 0.6007 0.2315 0.2990 0.127 Uiso 1 1 calc R U . . .
H88C H 0.6820 0.2291 0.3070 0.127 Uiso 1 1 calc R U . . .
C89 C 0.5153(4) 0.2948(4) 0.4011(4) 0.087(2) Uani 1 1 d . U . . .
H89A H 0.5048 0.3465 0.3713 0.131 Uiso 1 1 calc R U . . .
H89B H 0.5004 0.2958 0.4483 0.131 Uiso 1 1 calc R U . . .
H89C H 0.4870 0.2685 0.3905 0.131 Uiso 1 1 calc R U . . .
C90 C 0.6422(3) 0.3696(4) 0.3830(3) 0.0448(16) Uani 1 1 d . . . . .
C91 C 0.6477(5) 0.4451(5) 0.1561(4) 0.107(3) Uani 1 1 d . . . . .
H91A H 0.6924 0.4118 0.1777 0.160 Uiso 1 1 calc R U . . .
H91B H 0.6615 0.4623 0.1071 0.160 Uiso 1 1 calc R U . . .
H91C H 0.6116 0.4176 0.1655 0.160 Uiso 1 1 calc R U . . .
C92 C 0.9121(4) 0.6003(4) 0.1516(4) 0.078(2) Uani 1 1 d . . . . .
H92A H 0.9024 0.5866 0.1150 0.117 Uiso 1 1 calc R U . . .
H92B H 0.9348 0.5545 0.1860 0.117 Uiso 1 1 calc R U . . .
H92C H 0.9462 0.6309 0.1334 0.117 Uiso 1 1 calc R U . . .
C93 C 0.4292(5) 0.6840(5) 0.3889(4) 0.109(3) Uani 1 1 d . . . . .
H93A H 0.4162 0.7162 0.4188 0.163 Uiso 1 1 calc R U . . .
H93B H 0.4204 0.6357 0.4146 0.163 Uiso 1 1 calc R U . . .
H93C H 0.3981 0.7090 0.3519 0.163 Uiso 1 1 calc R U . . .
C95 C 0.4015(4) 0.8414(4) 0.2355(4) 0.088(3) Uani 1 1 d . . . . .
H95A H 0.3888 0.8767 0.1915 0.132 Uiso 1 1 calc R U . . .
H95B H 0.4222 0.8639 0.2585 0.132 Uiso 1 1 calc R U . . .
H95C H 0.3565 0.8304 0.2632 0.132 Uiso 1 1 calc R U . . .
C96 C 0.5488(4) 0.8082(5) 0.3781(4) 0.087(3) Uani 1 1 d . . . . .
H96A H 0.5350 0.8632 0.3601 0.130 Uiso 1 1 calc R U . . .
H96B H 0.5710 0.7923 0.4200 0.130 Uiso 1 1 calc R U . . .
H96C H 0.5040 0.7922 0.3875 0.130 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O19 2.302(4) . ?
Dy1 O18 2.304(4) . ?
Dy1 O14 2.377(4) . ?
Dy1 O12 2.378(4) . ?
Dy1 O4 2.380(4) . ?
Dy1 O13 2.395(4) . ?
Dy1 O20 2.459(4) . ?
Dy1 O21 2.476(5) . ?
Fe1 O6 1.931(4) . ?
Fe1 O18 1.946(4) . ?
Fe1 O1 1.945(4) . ?
Fe1 O13 1.984(4) . ?
Fe1 N1 2.077(5) . ?
Fe2 O2 1.900(4) . ?
Fe2 O3 1.912(4) . ?
Fe2 O16 1.945(4) . ?
Fe2 O13 1.987(4) . ?
Fe2 N2 2.102(5) . ?
Fe6 O5 1.915(4) . ?
Fe6 O16 2.027(4) . ?
Fe6 O15 2.033(4) . ?
Fe6 O12 2.043(4) . ?
Fe6 O13 2.070(4) . ?
Fe6 N3 2.165(5) . ?
Fe4 O10 1.916(5) . ?
Fe4 O7 1.927(4) . ?
Fe4 O19 1.941(4) . ?
Fe4 O14 1.991(4) . ?
Fe4 N4 2.071(5) . ?
Fe3 O9 1.913(4) . ?
Fe3 O15 2.030(4) . ?
Fe3 O17 2.035(4) . ?
Fe3 O4 2.049(4) . ?
Fe3 O14 2.056(4) . ?
Fe3 N5 2.143(5) . ?
Fe5 O8 1.908(4) . ?
Fe5 O11 1.921(4) . ?
Fe5 O17 1.949(4) . ?
Fe5 O14 2.013(4) . ?
Fe5 N6 2.097(5) . ?
N1 C7 1.307(7) . ?
N1 O2 1.396(6) . ?
N2 C30 1.295(7) . ?
N2 O4 1.424(5) . ?
N3 C45 1.300(7) . ?
N3 O6 1.401(6) . ?
N4 C46 1.303(7) . ?
N4 O8 1.387(6) . ?
N5 C61 1.305(8) . ?
N5 O10 1.402(6) . ?
N6 C76 1.306(7) . ?
N6 O12 1.410(5) . ?
O1 C1 1.334(6) . ?
O3 C16 1.335(7) . ?
O5 C44 1.334(7) . ?
O7 C56 1.326(7) . ?
O9 C75 1.325(7) . ?
O11 C90 1.341(7) . ?
O16 C92 1.419(7) . ?
O17 C91 1.400(8) . ?
O18 C96 1.434(7) . ?
O19 C95 1.447(8) . ?
O20 C93 1.426(8) . ?
C1 C6 1.407(8) . ?
C1 C2 1.428(8) . ?
C2 C3 1.390(8) . ?
C2 C8 1.534(9) . ?
C3 C4 1.440(9) . ?
C4 C5 1.323(9) . ?
C4 C12 1.520(9) . ?
C5 C6 1.413(8) . ?
C6 C7 1.464(8) . ?
C8 C9 1.545(9) . ?
C8 C11 1.552(9) . ?
C8 C10 1.559(9) . ?
C12 C13 1.464(15) . ?
C12 C15 1.443(14) . ?
C12 C14 1.481(13) . ?
C16 C29 1.402(9) . ?
C16 C17 1.442(9) . ?
C17 C22 1.398(9) . ?
C17 C18 1.522(10) . ?
C18 C20 1.526(9) . ?
C18 C19 1.568(11) . ?
C18 C21 1.566(9) . ?
C22 C23 1.383(9) . ?
C23 C28 1.390(9) . ?
C23 C24 1.522(11) . ?
C24 C25 1.438(13) . ?
C24 C26 1.448(14) . ?
C24 C27 1.448(14) . ?
C28 C29 1.402(8) . ?
C29 C30 1.452(8) . ?
C31 C32 1.400(8) . ?
C31 C45 1.426(8) . ?
C31 C44 1.435(8) . ?
C32 C33 1.375(9) . ?
C33 C38 1.381(9) . ?
C33 C34 1.545(11) . ?
C34 C37 1.400(12) . ?
C34 C35 1.523(12) . ?
C34 C36 1.618(14) . ?
C38 C39 1.401(8) . ?
C39 C44 1.425(8) . ?
C39 C40 1.528(9) . ?
C40 C42 1.549(8) . ?
C40 C41 1.542(9) . ?
C40 C43 1.572(9) . ?
C46 C47 1.449(9) . ?
C47 C48 1.408(8) . ?
C47 C56 1.429(8) . ?
C48 C49 1.364(9) . ?
C49 C54 1.389(10) . ?
C49 C50 1.520(11) . ?
C50 C53 1.408(17) . ?
C50 C52 1.510(16) . ?
C50 C51 1.559(15) . ?
C54 C55 1.421(9) . ?
C55 C56 1.412(9) . ?
C55 C57 1.540(10) . ?
C57 C60 1.513(12) . ?
C57 C59 1.542(11) . ?
C57 C58 1.549(10) . ?
C61 C62 1.452(10) . ?
C62 C75 1.419(9) . ?
C62 C63 1.426(9) . ?
C63 C64 1.360(11) . ?
C64 C69 1.407(11) . ?
C64 C65 1.561(13) . ?
C65 C68 1.394(15) . ?
C65 C67 1.442(15) . ?
C65 C66 1.520(14) . ?
C69 C70 1.393(9) . ?
C70 C75 1.444(9) . ?
C70 C71 1.538(10) . ?
C71 C74 1.519(10) . ?
C71 C73 1.554(9) . ?
C71 C72 1.557(9) . ?
C76 C77 1.433(8) . ?
C77 C78 1.404(8) . ?
C77 C90 1.410(8) . ?
C78 C79 1.374(8) . ?
C79 C84 1.409(8) . ?
C79 C80 1.538(9) . ?
C80 C81 1.486(11) . ?
C80 C82 1.482(11) . ?
C80 C83 1.567(11) . ?
C84 C85 1.380(8) . ?
C85 C90 1.450(8) . ?
C85 C86 1.540(8) . ?
C86 C88 1.542(9) . ?
C86 C87 1.533(8) . ?
C86 C89 1.561(10) . ?

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 O18 114.68(15) . . ?
O19 Dy1 O14 69.85(14) . . ?
O18 Dy1 O14 154.48(13) . . ?
O19 Dy1 O12 136.26(13) . . ?
O18 Dy1 O12 87.22(14) . . ?
O14 Dy1 O12 75.20(12) . . ?
O19 Dy1 O4 88.00(15) . . ?
O18 Dy1 O4 136.87(13) . . ?
O14 Dy1 O4 66.13(13) . . ?
O12 Dy1 O4 101.28(14) . . ?
O19 Dy1 O13 155.18(14) . . ?
O18 Dy1 O13 69.51(13) . . ?
O14 Dy1 O13 117.77(13) . . ?
O12 Dy1 O13 66.44(12) . . ?
O4 Dy1 O13 75.46(13) . . ?
O19 Dy1 O20 76.85(15) . . ?
O18 Dy1 O20 76.89(14) . . ?
O14 Dy1 O20 80.08(13) . . ?
O12 Dy1 O20 71.88(14) . . ?
O4 Dy1 O20 146.03(14) . . ?
O13 Dy1 O20 126.68(14) . . ?
O19 Dy1 O21 77.05(15) . . ?
O18 Dy1 O21 73.89(15) . . ?
O14 Dy1 O21 130.06(14) . . ?
O12 Dy1 O21 146.68(14) . . ?
O4 Dy1 O21 76.62(15) . . ?
O13 Dy1 O21 81.14(14) . . ?
O20 Dy1 O21 127.39(16) . . ?
O6 Fe1 O18 113.27(17) . . ?
O6 Fe1 O1 95.91(18) . . ?
O18 Fe1 O1 93.78(18) . . ?
O6 Fe1 O13 95.18(17) . . ?
O18 Fe1 O13 85.99(16) . . ?
O1 Fe1 O13 168.02(17) . . ?
O6 Fe1 N1 111.1(2) . . ?
O18 Fe1 N1 135.5(2) . . ?
O1 Fe1 N1 85.26(19) . . ?
O13 Fe1 N1 86.52(18) . . ?
O2 Fe2 O3 90.80(19) . . ?
O2 Fe2 O16 114.0(2) . . ?
O3 Fe2 O16 100.34(19) . . ?
O2 Fe2 O13 92.15(17) . . ?
O3 Fe2 O13 175.12(17) . . ?
O16 Fe2 O13 81.99(16) . . ?
O2 Fe2 N2 127.2(2) . . ?
O3 Fe2 N2 84.68(19) . . ?
O16 Fe2 N2 118.54(19) . . ?
O13 Fe2 N2 90.43(17) . . ?
O5 Fe6 O16 98.71(17) . . ?
O5 Fe6 O15 89.60(17) . . ?
O16 Fe6 O15 90.51(16) . . ?
O5 Fe6 O12 105.11(16) . . ?
O16 Fe6 O12 155.99(17) . . ?
O15 Fe6 O12 86.75(15) . . ?
O5 Fe6 O13 170.04(16) . . ?
O16 Fe6 O13 78.03(16) . . ?
O15 Fe6 O13 99.78(16) . . ?
O12 Fe6 O13 78.95(15) . . ?
O5 Fe6 N3 84.29(19) . . ?
O16 Fe6 N3 95.07(17) . . ?
O15 Fe6 N3 172.27(18) . . ?
O12 Fe6 N3 90.28(17) . . ?
O13 Fe6 N3 86.63(18) . . ?
O10 Fe4 O7 93.18(19) . . ?
O10 Fe4 O19 117.8(2) . . ?
O7 Fe4 O19 94.00(19) . . ?
O10 Fe4 O14 94.51(18) . . ?
O7 Fe4 O14 171.37(17) . . ?
O19 Fe4 O14 85.87(17) . . ?
O10 Fe4 N4 114.2(2) . . ?
O7 Fe4 N4 85.4(2) . . ?
O19 Fe4 N4 128.0(2) . . ?
O14 Fe4 N4 87.88(19) . . ?
O9 Fe3 O15 89.77(17) . . ?
O9 Fe3 O17 100.38(18) . . ?
O15 Fe3 O17 90.72(16) . . ?
O9 Fe3 O4 104.67(17) . . ?
O15 Fe3 O4 85.31(16) . . ?
O17 Fe3 O4 154.61(17) . . ?
O9 Fe3 O14 170.94(16) . . ?
O15 Fe3 O14 99.01(15) . . ?
O17 Fe3 O14 77.46(16) . . ?
O4 Fe3 O14 78.42(15) . . ?
O9 Fe3 N5 84.1(2) . . ?
O15 Fe3 N5 172.16(18) . . ?
O17 Fe3 N5 95.20(18) . . ?
O4 Fe3 N5 91.47(19) . . ?
O14 Fe3 N5 87.31(19) . . ?
O8 Fe5 O11 90.70(17) . . ?
O8 Fe5 O17 117.07(18) . . ?
O11 Fe5 O17 101.87(18) . . ?
O8 Fe5 O14 92.35(16) . . ?
O11 Fe5 O14 174.78(16) . . ?
O17 Fe5 O14 80.49(17) . . ?
O8 Fe5 N6 125.6(2) . . ?
O11 Fe5 N6 84.70(18) . . ?
O17 Fe5 N6 116.91(18) . . ?
O14 Fe5 N6 90.08(17) . . ?
C7 N1 O2 114.3(5) . . ?
C7 N1 Fe1 124.3(5) . . ?
O2 N1 Fe1 121.1(3) . . ?
C30 N2 O4 113.7(5) . . ?
C30 N2 Fe2 127.2(4) . . ?
O4 N2 Fe2 119.0(3) . . ?
C45 N3 O6 114.7(5) . . ?
C45 N3 Fe6 125.5(5) . . ?
O6 N3 Fe6 119.8(4) . . ?
C46 N4 O8 112.2(5) . . ?
C46 N4 Fe4 126.7(5) . . ?
O8 N4 Fe4 121.1(4) . . ?
C61 N5 O10 111.4(6) . . ?
C61 N5 Fe3 128.9(5) . . ?
O10 N5 Fe3 119.7(4) . . ?
C76 N6 O12 114.0(5) . . ?
C76 N6 Fe5 126.8(4) . . ?
O12 N6 Fe5 119.2(3) . . ?
C1 O1 Fe1 134.5(4) . . ?
N1 O2 Fe2 118.4(3) . . ?
C16 O3 Fe2 136.3(5) . . ?
N2 O4 Fe3 116.4(3) . . ?
N2 O4 Dy1 123.3(3) . . ?
Fe3 O4 Dy1 102.86(16) . . ?
C44 O5 Fe6 138.3(4) . . ?
N3 O6 Fe1 119.7(3) . . ?
C56 O7 Fe4 138.2(4) . . ?
N4 O8 Fe5 119.8(3) . . ?
C75 O9 Fe3 139.2(4) . . ?
N5 O10 Fe4 120.8(4) . . ?
C90 O11 Fe5 138.2(4) . . ?
N6 O12 Fe6 113.2(3) . . ?
N6 O12 Dy1 125.1(3) . . ?
Fe6 O12 Dy1 102.53(15) . . ?
Fe1 O13 Fe2 119.00(17) . . ?
Fe1 O13 Fe6 117.12(18) . . ?
Fe2 O13 Fe6 94.63(16) . . ?
Fe1 O13 Dy1 100.05(15) . . ?
Fe2 O13 Dy1 124.48(17) . . ?
Fe6 O13 Dy1 101.11(14) . . ?
Fe4 O14 Fe5 117.03(17) . . ?
Fe4 O14 Fe3 116.94(17) . . ?
Fe5 O14 Fe3 95.91(17) . . ?
Fe4 O14 Dy1 100.04(16) . . ?
Fe5 O14 Dy1 124.32(16) . . ?
Fe3 O14 Dy1 102.74(14) . . ?
Fe3 O15 Fe6 139.4(2) . . ?
C92 O16 Fe2 130.7(4) . . ?
C92 O16 Fe6 126.5(4) . . ?
Fe2 O16 Fe6 97.36(18) . . ?
C91 O17 Fe5 132.7(4) . . ?
C91 O17 Fe3 126.2(4) . . ?
Fe5 O17 Fe3 98.66(19) . . ?
C96 O18 Fe1 127.5(4) . . ?
C96 O18 Dy1 128.0(4) . . ?
Fe1 O18 Dy1 104.45(19) . . ?
C95 O19 Fe4 128.8(4) . . ?
C95 O19 Dy1 126.2(4) . . ?
Fe4 O19 Dy1 104.22(19) . . ?
C93 O20 Dy1 136.6(5) . . ?
O1 C1 C6 119.7(6) . . ?
O1 C1 C2 121.7(6) . . ?
C6 C1 C2 118.5(6) . . ?
C3 C2 C1 117.2(6) . . ?
C3 C2 C8 121.4(6) . . ?
C1 C2 C8 121.3(6) . . ?
C2 C3 C4 124.4(7) . . ?
C5 C4 C3 116.0(7) . . ?
C5 C4 C12 124.9(8) . . ?
C3 C4 C12 118.9(8) . . ?
C4 C5 C6 123.4(7) . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 C7 122.1(6) . . ?
C5 C6 C7 117.2(6) . . ?
N1 C7 C6 127.3(6) . . ?
C2 C8 C9 111.1(6) . . ?
C2 C8 C11 112.1(6) . . ?
C9 C8 C11 107.9(6) . . ?
C2 C8 C10 109.2(6) . . ?
C9 C8 C10 110.5(6) . . ?
C11 C8 C10 105.8(6) . . ?
C13 C12 C15 108.5(10) . . ?
C13 C12 C14 103.9(10) . . ?
C15 C12 C14 104.2(10) . . ?
C13 C12 C4 110.5(10) . . ?
C15 C12 C4 112.9(9) . . ?
C14 C12 C4 116.3(8) . . ?
O3 C16 C29 121.3(6) . . ?
O3 C16 C17 119.4(7) . . ?
C29 C16 C17 119.1(7) . . ?
C22 C17 C16 115.9(7) . . ?
C22 C17 C18 122.6(7) . . ?
C16 C17 C18 121.4(7) . . ?
C17 C18 C20 111.8(7) . . ?
C17 C18 C19 108.1(6) . . ?
C20 C18 C19 111.0(7) . . ?
C17 C18 C21 112.2(7) . . ?
C20 C18 C21 107.5(6) . . ?
C19 C18 C21 106.2(7) . . ?
C23 C22 C17 126.3(7) . . ?
C22 C23 C28 116.1(7) . . ?
C22 C23 C24 122.9(8) . . ?
C28 C23 C24 121.1(8) . . ?
C25 C24 C26 112.9(10) . . ?
C25 C24 C27 97.7(12) . . ?
C26 C24 C27 105.5(10) . . ?
C25 C24 C23 113.1(9) . . ?
C26 C24 C23 110.4(11) . . ?
C27 C24 C23 116.6(9) . . ?
C23 C28 C29 121.7(7) . . ?
C28 C29 C16 120.9(7) . . ?
C28 C29 C30 117.8(7) . . ?
C16 C29 C30 121.3(6) . . ?
N2 C30 C29 126.7(6) . . ?
C32 C31 C45 118.0(6) . . ?
C32 C31 C44 119.3(6) . . ?
C45 C31 C44 122.7(6) . . ?
C33 C32 C31 122.3(7) . . ?
C38 C33 C32 116.8(7) . . ?
C38 C33 C34 120.6(8) . . ?
C32 C33 C34 122.6(8) . . ?
C37 C34 C35 110.7(10) . . ?
C37 C34 C33 115.6(8) . . ?
C35 C34 C33 113.9(9) . . ?
C37 C34 C36 111.3(11) . . ?
C35 C34 C36 99.7(8) . . ?
C33 C34 C36 104.4(8) . . ?
C33 C38 C39 125.7(7) . . ?
C38 C39 C44 116.1(6) . . ?
C38 C39 C40 120.8(6) . . ?
C44 C39 C40 123.1(6) . . ?
C39 C40 C42 110.6(6) . . ?
C39 C40 C41 113.9(6) . . ?
C42 C40 C41 107.2(6) . . ?
C39 C40 C43 109.8(6) . . ?
C42 C40 C43 108.0(6) . . ?
C41 C40 C43 107.2(6) . . ?
O5 C44 C39 120.8(6) . . ?
O5 C44 C31 119.7(6) . . ?
C39 C44 C31 119.5(6) . . ?
N3 C45 C31 127.7(6) . . ?
N4 C46 C47 127.6(6) . . ?
C48 C47 C56 120.6(6) . . ?
C48 C47 C46 117.2(7) . . ?
C56 C47 C46 122.2(6) . . ?
C49 C48 C47 121.5(7) . . ?
C48 C49 C54 118.0(7) . . ?
C48 C49 C50 122.7(9) . . ?
C54 C49 C50 119.3(9) . . ?
C53 C50 C52 113.0(12) . . ?
C53 C50 C49 117.0(12) . . ?
C52 C50 C49 106.1(11) . . ?
C53 C50 C51 105.6(12) . . ?
C52 C50 C51 101.6(12) . . ?
C49 C50 C51 112.5(9) . . ?
C49 C54 C55 123.8(7) . . ?
C56 C55 C54 117.6(7) . . ?
C56 C55 C57 122.5(7) . . ?
C54 C55 C57 119.9(7) . . ?
O7 C56 C55 122.9(7) . . ?
O7 C56 C47 118.7(6) . . ?
C55 C56 C47 118.4(6) . . ?
C60 C57 C59 110.5(8) . . ?
C60 C57 C55 109.3(8) . . ?
C59 C57 C55 109.8(7) . . ?
C60 C57 C58 105.9(8) . . ?
C59 C57 C58 107.7(8) . . ?
C55 C57 C58 113.6(7) . . ?
N5 C61 C62 123.1(7) . . ?
C75 C62 C63 118.8(7) . . ?
C75 C62 C61 125.0(6) . . ?
C63 C62 C61 116.2(8) . . ?
C64 C63 C62 124.0(8) . . ?
C63 C64 C69 116.2(7) . . ?
C63 C64 C65 121.0(10) . . ?
C69 C64 C65 122.6(10) . . ?
C68 C65 C67 112.2(13) . . ?
C68 C65 C66 106.8(12) . . ?
C67 C65 C66 105.5(12) . . ?
C68 C65 C64 107.4(11) . . ?
C67 C65 C64 112.6(11) . . ?
C66 C65 C64 112.2(10) . . ?
C70 C69 C64 124.4(8) . . ?
C69 C70 C75 118.1(7) . . ?
C69 C70 C71 121.1(7) . . ?
C75 C70 C71 120.8(6) . . ?
C74 C71 C70 111.5(6) . . ?
C74 C71 C73 110.0(7) . . ?
C70 C71 C73 109.0(7) . . ?
C74 C71 C72 104.4(7) . . ?
C70 C71 C72 113.6(6) . . ?
C73 C71 C72 108.2(6) . . ?
O9 C75 C62 119.5(6) . . ?
O9 C75 C70 121.9(7) . . ?
C62 C75 C70 118.6(6) . . ?
N6 C76 C77 128.2(6) . . ?
C78 C77 C90 121.0(6) . . ?
C78 C77 C76 117.4(5) . . ?
C90 C77 C76 121.3(6) . . ?
C79 C78 C77 122.2(6) . . ?
C78 C79 C84 116.1(6) . . ?
C78 C79 C80 122.3(6) . . ?
C84 C79 C80 121.3(7) . . ?
C81 C80 C82 110.2(9) . . ?
C81 C80 C79 112.2(7) . . ?
C82 C80 C79 108.8(7) . . ?
C81 C80 C83 105.6(8) . . ?
C82 C80 C83 107.5(8) . . ?
C79 C80 C83 112.4(7) . . ?
C85 C84 C79 125.5(6) . . ?
C84 C85 C90 117.1(6) . . ?
C84 C85 C86 121.8(6) . . ?
C90 C85 C86 121.1(6) . . ?
C88 C86 C85 109.2(6) . . ?
C88 C86 C87 108.9(6) . . ?
C85 C86 C87 113.3(6) . . ?
C88 C86 C89 109.9(6) . . ?
C85 C86 C89 110.2(6) . . ?
C87 C86 C89 105.3(6) . . ?
O11 C90 C77 120.7(6) . . ?
O11 C90 C85 121.4(5) . . ?
C77 C90 C85 118.0(6) . . ?

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
C7 N1 O2 Fe2 156.0(5) . . . . ?
Fe1 N1 O2 Fe2 -18.5(6) . . . . ?
C30 N2 O4 Fe3 78.9(6) . . . . ?
Fe2 N2 O4 Fe3 -98.4(4) . . . . ?
C30 N2 O4 Dy1 -152.6(5) . . . . ?
Fe2 N2 O4 Dy1 30.1(5) . . . . ?
C45 N3 O6 Fe1 168.0(4) . . . . ?
Fe6 N3 O6 Fe1 -12.6(5) . . . . ?
C46 N4 O8 Fe5 169.9(4) . . . . ?
Fe4 N4 O8 Fe5 -8.2(6) . . . . ?
C61 N5 O10 Fe4 -179.7(5) . . . . ?
Fe3 N5 O10 Fe4 -1.1(6) . . . . ?
C76 N6 O12 Fe6 76.2(5) . . . . ?
Fe5 N6 O12 Fe6 -101.6(3) . . . . ?
C76 N6 O12 Dy1 -157.6(4) . . . . ?
Fe5 N6 O12 Dy1 24.5(5) . . . . ?
Fe1 O1 C1 C6 18.3(9) . . . . ?
Fe1 O1 C1 C2 -164.7(4) . . . . ?
O1 C1 C2 C3 179.4(6) . . . . ?
C6 C1 C2 C3 -3.6(9) . . . . ?
O1 C1 C2 C8 -4.1(9) . . . . ?
C6 C1 C2 C8 172.9(6) . . . . ?
C1 C2 C3 C4 1.0(10) . . . . ?
C8 C2 C3 C4 -175.5(7) . . . . ?
C2 C3 C4 C5 1.9(11) . . . . ?
C2 C3 C4 C12 176.9(8) . . . . ?
C3 C4 C5 C6 -2.1(11) . . . . ?
C12 C4 C5 C6 -176.8(9) . . . . ?
O1 C1 C6 C5 -179.4(6) . . . . ?
C2 C1 C6 C5 3.5(10) . . . . ?
O1 C1 C6 C7 6.1(10) . . . . ?
C2 C1 C6 C7 -171.0(6) . . . . ?
C4 C5 C6 C1 -0.5(12) . . . . ?
C4 C5 C6 C7 174.2(7) . . . . ?
O2 N1 C7 C6 172.9(6) . . . . ?
Fe1 N1 C7 C6 -12.8(11) . . . . ?
C1 C6 C7 N1 -7.2(12) . . . . ?
C5 C6 C7 N1 178.2(7) . . . . ?
C3 C2 C8 C9 -127.8(7) . . . . ?
C1 C2 C8 C9 55.9(8) . . . . ?
C3 C2 C8 C11 -6.9(9) . . . . ?
C1 C2 C8 C11 176.7(6) . . . . ?
C3 C2 C8 C10 110.0(7) . . . . ?
C1 C2 C8 C10 -66.3(8) . . . . ?
C5 C4 C12 C13 -32.3(15) . . . . ?
C3 C4 C12 C13 153.2(10) . . . . ?
C5 C4 C12 C15 89.3(14) . . . . ?
C3 C4 C12 C15 -85.2(12) . . . . ?
C5 C4 C12 C14 -150.4(10) . . . . ?
C3 C4 C12 C14 35.1(15) . . . . ?
Fe2 O3 C16 C29 -18.9(10) . . . . ?
Fe2 O3 C16 C17 165.7(5) . . . . ?
O3 C16 C17 C22 176.6(6) . . . . ?
C29 C16 C17 C22 1.0(10) . . . . ?
O3 C16 C17 C18 -3.8(10) . . . . ?
C29 C16 C17 C18 -179.3(7) . . . . ?
C22 C17 C18 C20 125.1(8) . . . . ?
C16 C17 C18 C20 -54.5(9) . . . . ?
C22 C17 C18 C19 -112.5(8) . . . . ?
C16 C17 C18 C19 67.9(8) . . . . ?
C22 C17 C18 C21 4.2(10) . . . . ?
C16 C17 C18 C21 -175.4(7) . . . . ?
C16 C17 C22 C23 -2.6(11) . . . . ?
C18 C17 C22 C23 177.8(7) . . . . ?
C17 C22 C23 C28 2.5(12) . . . . ?
C17 C22 C23 C24 -177.0(9) . . . . ?
C22 C23 C24 C25 -46.5(15) . . . . ?
C28 C23 C24 C25 134.1(10) . . . . ?
C22 C23 C24 C26 81.2(12) . . . . ?
C28 C23 C24 C26 -98.3(12) . . . . ?
C22 C23 C24 C27 -158.5(11) . . . . ?
C28 C23 C24 C27 22.0(16) . . . . ?
C22 C23 C28 C29 -0.8(11) . . . . ?
C24 C23 C28 C29 178.7(9) . . . . ?
C23 C28 C29 C16 -0.5(11) . . . . ?
C23 C28 C29 C30 -178.2(7) . . . . ?
O3 C16 C29 C28 -175.1(6) . . . . ?
C17 C16 C29 C28 0.4(10) . . . . ?
O3 C16 C29 C30 2.6(10) . . . . ?
C17 C16 C29 C30 178.1(6) . . . . ?
O4 N2 C30 C29 -176.8(6) . . . . ?
Fe2 N2 C30 C29 0.3(10) . . . . ?
C28 C29 C30 N2 -176.9(7) . . . . ?
C16 C29 C30 N2 5.4(11) . . . . ?
C45 C31 C32 C33 -177.4(6) . . . . ?
C44 C31 C32 C33 2.6(10) . . . . ?
C31 C32 C33 C38 -5.3(11) . . . . ?
C31 C32 C33 C34 176.6(7) . . . . ?
C38 C33 C34 C37 -54.9(14) . . . . ?
C32 C33 C34 C37 123.2(11) . . . . ?
C38 C33 C34 C35 175.4(8) . . . . ?
C32 C33 C34 C35 -6.6(13) . . . . ?
C38 C33 C34 C36 67.7(10) . . . . ?
C32 C33 C34 C36 -114.2(10) . . . . ?
C32 C33 C38 C39 4.5(11) . . . . ?
C34 C33 C38 C39 -177.3(7) . . . . ?
C33 C38 C39 C44 -0.9(11) . . . . ?
C33 C38 C39 C40 179.7(7) . . . . ?
C38 C39 C40 C42 121.9(7) . . . . ?
C44 C39 C40 C42 -57.4(8) . . . . ?
C38 C39 C40 C41 1.2(9) . . . . ?
C44 C39 C40 C41 -178.1(6) . . . . ?
C38 C39 C40 C43 -119.0(7) . . . . ?
C44 C39 C40 C43 61.7(8) . . . . ?
Fe6 O5 C44 C39 -166.0(4) . . . . ?
Fe6 O5 C44 C31 14.2(9) . . . . ?
C38 C39 C44 O5 178.2(5) . . . . ?
C40 C39 C44 O5 -2.4(9) . . . . ?
C38 C39 C44 C31 -2.0(9) . . . . ?
C40 C39 C44 C31 177.3(6) . . . . ?
C32 C31 C44 O5 -179.0(5) . . . . ?
C45 C31 C44 O5 1.0(9) . . . . ?
C32 C31 C44 C39 1.2(9) . . . . ?
C45 C31 C44 C39 -178.8(6) . . . . ?
O6 N3 C45 C31 178.7(5) . . . . ?
Fe6 N3 C45 C31 -0.6(9) . . . . ?
C32 C31 C45 N3 173.6(6) . . . . ?
C44 C31 C45 N3 -6.4(10) . . . . ?
O8 N4 C46 C47 -178.7(6) . . . . ?
Fe4 N4 C46 C47 -0.7(10) . . . . ?
N4 C46 C47 C48 176.0(6) . . . . ?
N4 C46 C47 C56 -3.0(11) . . . . ?
C56 C47 C48 C49 -0.9(11) . . . . ?
C46 C47 C48 C49 -180.0(7) . . . . ?
C47 C48 C49 C54 2.2(12) . . . . ?
C47 C48 C49 C50 -176.2(9) . . . . ?
C48 C49 C50 C53 151.1(13) . . . . ?
C54 C49 C50 C53 -27.4(18) . . . . ?
C48 C49 C50 C52 -81.8(13) . . . . ?
C54 C49 C50 C52 99.8(13) . . . . ?
C48 C49 C50 C51 28.4(16) . . . . ?
C54 C49 C50 C51 -150.0(11) . . . . ?
C48 C49 C54 C55 -1.2(13) . . . . ?
C50 C49 C54 C55 177.3(9) . . . . ?
C49 C54 C55 C56 -1.2(12) . . . . ?
C49 C54 C55 C57 -179.3(8) . . . . ?
Fe4 O7 C56 C55 -166.1(5) . . . . ?
Fe4 O7 C56 C47 13.8(10) . . . . ?
C54 C55 C56 O7 -177.6(6) . . . . ?
C57 C55 C56 O7 0.5(11) . . . . ?
C54 C55 C56 C47 2.5(10) . . . . ?
C57 C55 C56 C47 -179.4(7) . . . . ?
C48 C47 C56 O7 178.6(6) . . . . ?
C46 C47 C56 O7 -2.4(10) . . . . ?
C48 C47 C56 C55 -1.5(10) . . . . ?
C46 C47 C56 C55 177.5(6) . . . . ?
C56 C55 C57 C60 55.5(10) . . . . ?
C54 C55 C57 C60 -126.4(8) . . . . ?
C56 C55 C57 C59 -65.8(11) . . . . ?
C54 C55 C57 C59 112.2(8) . . . . ?
C56 C55 C57 C58 173.6(7) . . . . ?
C54 C55 C57 C58 -8.4(12) . . . . ?
O10 N5 C61 C62 179.3(6) . . . . ?
Fe3 N5 C61 C62 0.9(11) . . . . ?
N5 C61 C62 C75 -1.8(12) . . . . ?
N5 C61 C62 C63 177.7(7) . . . . ?
C75 C62 C63 C64 -0.1(13) . . . . ?
C61 C62 C63 C64 -179.6(9) . . . . ?
C62 C63 C64 C69 0.5(14) . . . . ?
C62 C63 C64 C65 175.8(9) . . . . ?
C63 C64 C65 C68 70.5(15) . . . . ?
C69 C64 C65 C68 -114.4(13) . . . . ?
C63 C64 C65 C67 -165.4(12) . . . . ?
C69 C64 C65 C67 9.7(17) . . . . ?
C63 C64 C65 C66 -46.6(16) . . . . ?
C69 C64 C65 C66 128.5(11) . . . . ?
C63 C64 C69 C70 -1.1(13) . . . . ?
C65 C64 C69 C70 -176.4(9) . . . . ?
C64 C69 C70 C75 1.3(12) . . . . ?
C64 C69 C70 C71 -178.5(8) . . . . ?
C69 C70 C71 C74 -119.9(8) . . . . ?
C75 C70 C71 C74 60.3(9) . . . . ?
C69 C70 C71 C73 118.4(7) . . . . ?
C75 C70 C71 C73 -61.4(9) . . . . ?
C69 C70 C71 C72 -2.3(10) . . . . ?
C75 C70 C71 C72 177.9(7) . . . . ?
Fe3 O9 C75 C62 4.2(10) . . . . ?
Fe3 O9 C75 C70 -175.9(5) . . . . ?
C63 C62 C75 O9 -179.9(7) . . . . ?
C61 C62 C75 O9 -0.3(11) . . . . ?
C63 C62 C75 C70 0.3(10) . . . . ?
C61 C62 C75 C70 179.8(7) . . . . ?
C69 C70 C75 O9 179.3(6) . . . . ?
C71 C70 C75 O9 -0.9(10) . . . . ?
C69 C70 C75 C62 -0.9(10) . . . . ?
C71 C70 C75 C62 179.0(6) . . . . ?
O12 N6 C76 C77 -175.8(5) . . . . ?
Fe5 N6 C76 C77 1.8(9) . . . . ?
N6 C76 C77 C78 175.2(6) . . . . ?
N6 C76 C77 C90 1.2(10) . . . . ?
C90 C77 C78 C79 -1.8(10) . . . . ?
C76 C77 C78 C79 -175.8(6) . . . . ?
C77 C78 C79 C84 -0.2(10) . . . . ?
C77 C78 C79 C80 173.5(7) . . . . ?
C78 C79 C80 C81 31.6(11) . . . . ?
C84 C79 C80 C81 -155.0(8) . . . . ?
C78 C79 C80 C82 -90.5(9) . . . . ?
C84 C79 C80 C82 82.8(10) . . . . ?
C78 C79 C80 C83 150.4(8) . . . . ?
C84 C79 C80 C83 -36.2(11) . . . . ?
C78 C79 C84 C85 -0.1(10) . . . . ?
C80 C79 C84 C85 -173.9(7) . . . . ?
C79 C84 C85 C90 2.2(10) . . . . ?
C79 C84 C85 C86 -178.0(7) . . . . ?
C84 C85 C86 C88 -116.6(7) . . . . ?
C90 C85 C86 C88 63.3(8) . . . . ?
C84 C85 C86 C87 4.9(10) . . . . ?
C90 C85 C86 C87 -175.2(6) . . . . ?
C84 C85 C86 C89 122.5(7) . . . . ?
C90 C85 C86 C89 -57.6(8) . . . . ?
Fe5 O11 C90 C77 -4.2(9) . . . . ?
Fe5 O11 C90 C85 177.8(4) . . . . ?
C78 C77 C90 O11 -174.2(5) . . . . ?
C76 C77 C90 O11 -0.4(9) . . . . ?
C78 C77 C90 C85 3.8(9) . . . . ?
C76 C77 C90 C85 177.6(5) . . . . ?
C84 C85 C90 O11 174.1(6) . . . . ?
C86 C85 C90 O11 -5.8(9) . . . . ?
C84 C85 C90 C77 -3.9(9) . . . . ?
C86 C85 C90 C77 176.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C96 H96C O20 0.96 2.57 3.178(8) 121.4 .
C93 H93C O19 0.96 2.65 3.245(9) 120.3 .
O21 H21F O4 0.85 2.55 3.012(6) 115.2 .
O21 H21F N2 0.85 2.60 3.288(8) 139.1 .
O21 H21E O19 0.85 2.54 2.979(6) 113.3 .
O20 H20D N6 0.85 2.53 3.148(7) 130.3 .
O20 H20D N6 0.85 2.53 3.148(7) 130.3 .
O21 H21E O19 0.85 2.54 2.979(6) 113.3 .
O21 H21F N2 0.85 2.60 3.288(8) 139.1 .
O21 H21F O4 0.85 2.55 3.012(6) 115.2 .
C96 H96C O20 0.96 2.57 3.178(8) 121.4 .
O20 H20D N6 0.85 2.53 3.148(7) 130.3 .
O21 H21E O19 0.85 2.54 2.979(6) 113.3 .
O21 H21F N2 0.85 2.60 3.288(8) 139.1 .
O21 H21F O4 0.85 2.55 3.012(6) 115.2 .
C96 H96C O20 0.96 2.57 3.178(8) 121.4 .
O20 H20D N6 0.85 2.53 3.148(7) 130.3 .
O21 H21E O19 0.85 2.54 2.979(6) 113.3 .
O21 H21F N2 0.85 2.60 3.288(8) 139.1 .
O21 H21F O4 0.85 2.55 3.012(6) 115.2 .
C96 H96C O20 0.96 2.57 3.178(8) 121.4 .

_refine_diff_density_max         0.935
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.090

_shelxl_version_number           2014/6

