# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1821221'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H54 Cl4 Fe4 Ho2 N12 O22'
_chemical_formula_weight         1966.19

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'
Cl Cl 0.1484 0.1585 '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'
Ho Ho -0.2175 4.6783 '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'

_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                   13.8523(5)
_cell_length_b                   15.6979(6)
_cell_length_c                   20.7364(9)
_cell_angle_alpha                81.4060(10)
_cell_angle_beta                 83.0750(10)
_cell_angle_gamma                66.2000(10)
_cell_volume                     4070.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      25.40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    2.817
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47139
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.744
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14300
_reflns_number_gt                11736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0308P)²+8.1008P] 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         14300
_refine_ls_number_parameters     919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1384(4) -0.1985(3) 0.3048(2) 0.0296(10) Uani 1 1 d . . . . .
H1 H 0.0924 -0.1978 0.2741 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2054(4) -0.2832(3) 0.3332(2) 0.0317(10) Uani 1 1 d . . . . .
H2 H 0.2068 -0.3400 0.3217 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2712(4) -0.2845(3) 0.3789(2) 0.0325(11) Uani 1 1 d . . . . .
H3 H 0.3176 -0.3424 0.3997 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2684(3) -0.2006(3) 0.3941(2) 0.0263(9) Uani 1 1 d . . . . .
H4 H 0.3126 -0.1998 0.4255 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2003(3) -0.1182(3) 0.36258(19) 0.0184(8) Uani 1 1 d . . . . .
C6 C 0.1953(3) -0.0214(3) 0.37375(19) 0.0172(8) Uani 1 1 d . . . . .
C7 C 0.3056(3) -0.0197(3) 0.35976(19) 0.0203(9) Uani 1 1 d . . . . .
C8 C 0.3649(3) -0.0469(3) 0.3021(2) 0.0289(10) Uani 1 1 d . . . . .
H8 H 0.3386 -0.0687 0.2706 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4625(4) -0.0417(4) 0.2911(3) 0.0407(12) Uani 1 1 d . . . . .
H9 H 0.5057 -0.0620 0.2526 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4965(3) -0.0068(4) 0.3367(2) 0.0396(12) Uani 1 1 d . . . . .
H10 H 0.5628 -0.0011 0.3296 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4338(3) 0.0200(4) 0.3928(2) 0.0339(11) Uani 1 1 d . . . . .
H11 H 0.4579 0.0440 0.4242 0.041 Uiso 1 1 calc R U . . .
C12 C -0.4007(3) 0.1333(3) 0.4611(2) 0.0287(10) Uani 1 1 d . . . . .
H12 H -0.4399 0.1275 0.5012 0.034 Uiso 1 1 calc R U . . .
C13 C -0.4455(3) 0.2092(3) 0.4159(2) 0.0294(10) Uani 1 1 d . . . . .
H13 H -0.5151 0.2541 0.4241 0.035 Uiso 1 1 calc R U . . .
C14 C -0.3874(3) 0.2188(3) 0.3582(2) 0.0299(10) Uani 1 1 d . . . . .
H14 H -0.4163 0.2711 0.3265 0.036 Uiso 1 1 calc R U . . .
C15 C -0.2875(3) 0.1523(3) 0.3472(2) 0.0244(9) Uani 1 1 d . . . . .
H15 H -0.2465 0.1581 0.3079 0.029 Uiso 1 1 calc R U . . .
C16 C -0.2472(3) 0.0764(3) 0.39436(18) 0.0160(8) Uani 1 1 d . . . . .
C17 C -0.1422(3) -0.0467(3) 0.32345(18) 0.0177(8) Uani 1 1 d . . . . .
C18 C -0.2056(3) -0.0960(3) 0.3225(2) 0.0268(10) Uani 1 1 d . . . . .
H18 H -0.2447 -0.1078 0.3612 0.032 Uiso 1 1 calc R U . . .
C19 C -0.2117(4) -0.1275(3) 0.2654(2) 0.0331(11) Uani 1 1 d . . . . .
H19 H -0.2562 -0.1599 0.2638 0.040 Uiso 1 1 calc R U . . .
C20 C -0.1521(3) -0.1114(3) 0.2101(2) 0.0277(10) Uani 1 1 d . . . . .
H20 H -0.1557 -0.1318 0.1699 0.033 Uiso 1 1 calc R U . . .
C21 C -0.0875(3) -0.0655(3) 0.21434(19) 0.0228(9) Uani 1 1 d . . . . .
H21 H -0.0443 -0.0569 0.1768 0.027 Uiso 1 1 calc R U . . .
C22 C -0.1383(3) -0.0040(3) 0.38461(18) 0.0160(8) Uani 1 1 d . . . . .
C23 C 0.0026(3) 0.2935(3) 0.26622(19) 0.0216(9) Uani 1 1 d . . . . .
C24 C 0.0186(4) 0.3668(3) 0.2275(2) 0.0305(10) Uani 1 1 d . . . . .
H24 H -0.0100 0.3886 0.1860 0.037 Uiso 1 1 calc R U . . .
C25 C 0.0775(4) 0.4083(3) 0.2507(2) 0.0384(12) Uani 1 1 d . . . . .
H25 H 0.0886 0.4596 0.2254 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1201(4) 0.3740(3) 0.3111(2) 0.0327(11) Uani 1 1 d . . . . .
H26 H 0.1630 0.3996 0.3268 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0990(3) 0.3018(3) 0.3480(2) 0.0238(9) Uani 1 1 d . . . . .
C28 C -0.0558(3) 0.2415(3) 0.2434(2) 0.0256(9) Uani 1 1 d . . . . .
H28A H -0.1304 0.2848 0.2379 0.031 Uiso 1 1 calc R U . . .
H28B H -0.0238 0.2205 0.2002 0.031 Uiso 1 1 calc R U . . .
C29 C 0.1408(4) 0.2606(3) 0.4142(2) 0.0262(10) Uani 1 1 d . . . . .
H29A H 0.2167 0.2494 0.4123 0.031 Uiso 1 1 calc R U . . .
H29B H 0.1027 0.3059 0.4462 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0137(3) 0.6336(4) 0.0620(2) 0.0375(12) Uani 1 1 d . . . . .
H30 H -0.0166 0.6340 0.0232 0.045 Uiso 1 1 calc R U . . .
C31 C -0.0519(4) 0.6633(4) 0.1167(3) 0.0439(13) Uani 1 1 d . . . . .
H31 H -0.1265 0.6856 0.1152 0.053 Uiso 1 1 calc R U . . .
C32 C -0.0079(4) 0.6601(3) 0.1736(3) 0.0388(12) Uani 1 1 d . . . . .
H32 H -0.0517 0.6782 0.2122 0.047 Uiso 1 1 calc R U . . .
C33 C 0.1000(3) 0.6305(3) 0.1742(2) 0.0278(10) Uani 1 1 d . . . . .
H33 H 0.1319 0.6283 0.2128 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1611(3) 0.6038(3) 0.1168(2) 0.0225(9) Uani 1 1 d . . . . .
C35 C 0.2821(3) 0.5677(3) 0.11455(19) 0.0183(8) Uani 1 1 d . . . . .
C36 C 0.3136(3) 0.6394(3) 0.1386(2) 0.0207(9) Uani 1 1 d . . . . .
C37 C 0.2774(4) 0.7321(3) 0.1119(2) 0.0298(10) Uani 1 1 d . . . . .
H37 H 0.2319 0.7533 0.0769 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3078(4) 0.7933(3) 0.1364(3) 0.0388(12) Uani 1 1 d . . . . .
H38 H 0.2838 0.8571 0.1185 0.047 Uiso 1 1 calc R U . . .
C39 C 0.3741(4) 0.7606(3) 0.1877(2) 0.0361(11) Uani 1 1 d . . . . .
H39 H 0.3960 0.8016 0.2056 0.043 Uiso 1 1 calc R U . . .
C40 C 0.4072(4) 0.6675(3) 0.2120(2) 0.0292(10) Uani 1 1 d . . . . .
H40 H 0.4528 0.6450 0.2470 0.035 Uiso 1 1 calc R U . . .
C41 C 0.4133(4) 0.5327(3) -0.3077(2) 0.0292(10) Uani 1 1 d . . . . .
H41 H 0.4639 0.5362 -0.3421 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3286(4) 0.5158(3) -0.3216(2) 0.0338(11) Uani 1 1 d . . . . .
H42 H 0.3203 0.5087 -0.3650 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2554(4) 0.5091(3) -0.2713(2) 0.0335(11) Uani 1 1 d . . . . .
H43 H 0.1973 0.4955 -0.2794 0.040 Uiso 1 1 calc R U . . .
C44 C 0.2688(3) 0.5225(3) -0.2094(2) 0.0262(9) Uani 1 1 d . . . . .
H44 H 0.2191 0.5188 -0.1744 0.031 Uiso 1 1 calc R U . . .
C45 C 0.3536(3) 0.5410(3) -0.19807(19) 0.0192(8) Uani 1 1 d . . . . .
C46 C 0.3685(3) 0.5631(3) -0.13082(18) 0.0170(8) Uani 1 1 d . . . . .
C47 C 0.1451(3) 0.7533(3) -0.0581(2) 0.0300(10) Uani 1 1 d . . . . .
H47 H 0.0955 0.7584 -0.0215 0.036 Uiso 1 1 calc R U . . .
C48 C 0.1397(4) 0.8336(3) -0.0982(2) 0.0328(11) Uani 1 1 d . . . . .
H48 H 0.0870 0.8928 -0.0894 0.039 Uiso 1 1 calc R U . . .
C49 C 0.2121(3) 0.8264(3) -0.1512(2) 0.0298(10) Uani 1 1 d . . . . .
H49 H 0.2099 0.8806 -0.1795 0.036 Uiso 1 1 calc R U . . .
C50 C 0.2879(3) 0.7390(3) -0.1625(2) 0.0253(9) Uani 1 1 d . . . . .
H50 H 0.3391 0.7325 -0.1983 0.030 Uiso 1 1 calc R U . . .
C51 C 0.2883(3) 0.6615(3) -0.12107(18) 0.0167(8) Uani 1 1 d . . . . .
C52 C 0.2469(3) 0.2867(3) 0.1100(2) 0.0226(9) Uani 1 1 d . . . . .
C53 C 0.1977(4) 0.2263(3) 0.1344(2) 0.0319(10) Uani 1 1 d . . . . .
H53 H 0.1477 0.2201 0.1099 0.038 Uiso 1 1 calc R U . . .
C54 C 0.2222(4) 0.1745(3) 0.1952(2) 0.0325(11) Uani 1 1 d . . . . .
H54 H 0.1903 0.1317 0.2121 0.039 Uiso 1 1 calc R U . . .
C55 C 0.2933(4) 0.1862(3) 0.2304(2) 0.0319(10) Uani 1 1 d . . . . .
H55 H 0.3089 0.1535 0.2728 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3419(3) 0.2464(3) 0.2033(2) 0.0235(9) Uani 1 1 d . . . . .
C57 C 0.2206(3) 0.3496(3) 0.0460(2) 0.0271(10) Uani 1 1 d . . . . .
H57A H 0.2372 0.3105 0.0097 0.033 Uiso 1 1 calc R U . . .
H57B H 0.1440 0.3892 0.0474 0.033 Uiso 1 1 calc R U . . .
C58 C 0.4222(4) 0.2610(3) 0.2389(2) 0.0263(9) Uani 1 1 d . . . . .
H58A H 0.3890 0.2848 0.2811 0.032 Uiso 1 1 calc R U . . .
H58B H 0.4818 0.2001 0.2484 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.09551(8) 0.02281(7) 0.17942(5) 0.0265(2) Uani 1 1 d . . . . .
Cl2 Cl 0.32535(9) 0.13313(8) 0.51895(5) 0.0322(3) Uani 1 1 d . . . . .
Cl3 Cl 0.10241(8) 0.52465(8) -0.06722(5) 0.0310(2) Uani 1 1 d . . . . .
Cl4 Cl 0.35005(9) 0.46018(8) 0.31740(5) 0.0326(2) Uani 1 1 d . . . . .
Fe1 Fe 0.02425(4) 0.02766(4) 0.28529(3) 0.01538(12) Uani 1 1 d . . . . .
Fe2 Fe 0.22172(4) 0.06278(4) 0.48630(3) 0.01788(12) Uani 1 1 d . . . . .
Fe3 Fe 0.23672(4) 0.53341(4) -0.01406(3) 0.01860(12) Uani 1 1 d . . . . .
Fe4 Fe 0.43220(4) 0.45471(4) 0.21420(3) 0.01878(12) Uani 1 1 d . . . . .
Ho1 Ho -0.00565(2) 0.14758(2) 0.39775(2) 0.01507(5) Uani 1 1 d . . . . .
Ho2 Ho 0.42861(2) 0.37344(2) 0.08746(2) 0.01633(5) Uani 1 1 d . . . . .
N1 N 0.1350(3) -0.1156(2) 0.31879(16) 0.0199(7) Uani 1 1 d . . . . .
N2 N 0.3387(2) 0.0132(3) 0.40470(16) 0.0227(8) Uani 1 1 d . . . . .
N3 N -0.3032(2) 0.0668(2) 0.45069(16) 0.0210(7) Uani 1 1 d . . . . .
N4 N -0.0830(2) -0.0321(2) 0.26993(15) 0.0177(7) Uani 1 1 d . . . . .
N5 N 0.0400(3) 0.2630(2) 0.32551(16) 0.0193(7) Uani 1 1 d . . . . .
N6 N -0.1825(3) 0.3087(3) 0.44150(18) 0.0313(9) Uani 1 1 d . . . . .
N7 N 0.1200(3) 0.6038(2) 0.06185(18) 0.0258(8) Uani 1 1 d . . . . .
N8 N 0.3776(3) 0.6074(2) 0.18824(17) 0.0233(8) Uani 1 1 d . . . . .
N9 N 0.4270(3) 0.5447(2) -0.24625(16) 0.0228(8) Uani 1 1 d . . . . .
N10 N 0.2185(3) 0.6679(2) -0.06946(16) 0.0209(7) Uani 1 1 d . . . . .
N11 N 0.3203(3) 0.2939(2) 0.14389(16) 0.0221(7) Uani 1 1 d . . . . .
N12 N 0.5492(4) 0.1948(3) 0.0385(2) 0.0416(10) Uani 1 1 d . . . . .
O1 O 0.12865(19) 0.04761(17) 0.33039(12) 0.0161(5) Uani 1 1 d . . . . .
O2 O 0.1563(2) -0.00163(18) 0.43823(12) 0.0177(6) Uani 1 1 d . . . . .
O3 O -0.1219(2) -0.07228(17) 0.43815(12) 0.0159(5) Uani 1 1 d . . . . .
O4 O -0.05787(19) 0.02963(17) 0.37422(12) 0.0148(5) Uani 1 1 d . . . . .
O5 O -0.0532(2) 0.16322(17) 0.28733(12) 0.0171(6) Uani 1 1 d . . . . .
O6 O 0.1287(2) 0.17561(18) 0.43527(13) 0.0198(6) Uani 1 1 d . . . . .
O7 O -0.0893(3) 0.2981(2) 0.45048(16) 0.0347(8) Uani 1 1 d . . . . .
O8 O -0.1910(2) 0.2540(2) 0.40573(16) 0.0377(8) Uani 1 1 d . . . . .
O9 O -0.2598(3) 0.3693(2) 0.46588(17) 0.0482(10) Uani 1 1 d . . . . .
O10 O -0.0569(2) 0.11161(19) 0.50541(12) 0.0194(6) Uani 1 1 d . . . . .
H10B H -0.0031 0.0785 0.5270 0.023 Uiso 1 1 d R U . . .
H10A H -0.0964 0.0816 0.5073 0.023 Uiso 1 1 d R U . . .
O11 O 0.3266(2) 0.54861(18) 0.05082(12) 0.0177(6) Uani 1 1 d . . . . .
O12 O 0.3179(2) 0.48402(18) 0.15658(13) 0.0187(6) Uani 1 1 d . . . . .
O13 O 0.3505(2) 0.49846(18) -0.08189(13) 0.0177(6) Uani 1 1 d . . . . .
O14 O 0.4719(2) 0.55881(18) -0.13041(12) 0.0166(6) Uani 1 1 d . . . . .
O15 O 0.2780(2) 0.40751(19) 0.03412(13) 0.0213(6) Uani 1 1 d . . . . .
O16 O 0.4615(2) 0.32465(18) 0.20211(13) 0.0205(6) Uani 1 1 d . . . . .
O17 O 0.4557(3) 0.2381(2) 0.02548(16) 0.0350(8) Uani 1 1 d . . . . .
O18 O 0.5814(3) 0.2254(2) 0.0810(2) 0.0594(12) Uani 1 1 d . . . . .
O19 O 0.6084(4) 0.1259(3) 0.0111(3) 0.0814(16) Uani 1 1 d . . . . .
O20 O 0.5139(2) 0.39550(18) -0.01307(13) 0.0203(6) Uani 1 1 d . . . . .
H20B H 0.5200 0.3556 -0.0385 0.024 Uiso 1 1 d R U . . .
H20A H 0.5736 0.3972 -0.0097 0.024 Uiso 1 1 d R U . . .
O21 O 0.6372(5) 0.7060(5) 0.1167(3) 0.126(2) Uani 1 1 d . . . . .
H21A H 0.6467 0.6489 0.1174 0.151 Uiso 1 1 d R U . . .
H21B H 0.6113 0.7349 0.0807 0.151 Uiso 1 1 d R U . . .
O22 O 0.0228(5) 0.2788(6) 0.5744(3) 0.154(3) Uani 1 1 d . . . . .
H22A H 0.0565 0.2197 0.5770 0.185 Uiso 1 1 d R U . . .
H22B H -0.0135 0.2956 0.5410 0.185 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.356(5) . ?
C1 C2 1.371(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.342(5) . ?
C5 C6 1.545(5) . ?
C6 O1 1.391(4) . ?
C6 O2 1.411(5) . ?
C6 C7 1.529(5) . ?
C7 N2 1.336(5) . ?
C7 C8 1.385(6) . ?
C8 C9 1.377(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.355(5) . ?
C11 H11 0.9500 . ?
C12 N3 1.348(5) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(6) . ?
C15 H15 0.9500 . ?
C16 N3 1.347(5) . ?
C16 C22 1.541(5) . ?
C17 N4 1.347(5) . ?
C17 C18 1.388(6) . ?
C17 C22 1.537(5) . ?
C18 C19 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(6) . ?
C20 H20 0.9500 . ?
C21 N4 1.353(5) . ?
C21 H21 0.9500 . ?
C22 O3 1.394(4) . ?
C22 O4 1.396(4) . ?
C23 N5 1.337(5) . ?
C23 C24 1.380(6) . ?
C23 C28 1.512(6) . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 N5 1.354(5) . ?
C27 C29 1.504(6) . ?
C28 O5 1.407(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O6 1.410(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N7 1.353(5) . ?
C30 C31 1.377(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(6) . ?
C33 H33 0.9500 . ?
C34 N7 1.334(6) . ?
C34 C35 1.534(5) . ?
C35 O12 1.402(4) . ?
C35 O11 1.411(5) . ?
C35 C36 1.524(5) . ?
C35 Ho2 2.996(4) . ?
C36 N8 1.344(5) . ?
C36 C37 1.384(6) . ?
C37 C38 1.370(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(6) . ?
C39 H39 0.9500 . ?
C40 N8 1.343(5) . ?
C40 H40 0.9500 . ?
C41 N9 1.362(5) . ?
C41 C42 1.372(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(6) . ?
C44 H44 0.9500 . ?
C45 N9 1.349(5) . ?
C45 C46 1.542(5) . ?
C46 O13 1.398(4) . ?
C46 O14 1.408(4) . ?
C46 C51 1.522(5) . ?
C47 N10 1.350(5) . ?
C47 C48 1.382(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(6) . ?
C50 H50 0.9500 . ?
C51 N10 1.340(5) . ?
C52 N11 1.352(5) . ?
C52 C53 1.383(6) . ?
C52 C57 1.518(6) . ?
C53 C54 1.392(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(6) . ?
C55 H55 0.9500 . ?
C56 N11 1.341(5) . ?
C56 C58 1.513(6) . ?
C57 O15 1.409(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O16 1.410(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Cl1 Fe1 2.2948(11) . ?
Cl2 Fe2 2.3401(11) . ?
Cl3 Fe3 2.3327(12) . ?
Cl4 Fe4 2.2959(12) . ?
Fe1 O1 1.960(3) . ?
Fe1 O5 1.963(3) . ?
Fe1 O4 2.044(2) . ?
Fe1 N4 2.126(3) . ?
Fe1 N1 2.214(3) . ?
Fe2 O3 1.942(3) 2_556 ?
Fe2 O6 1.961(3) . ?
Fe2 O2 2.024(3) . ?
Fe2 N2 2.193(3) . ?
Fe2 N3 2.197(3) 2_556 ?
Fe3 O13 1.940(3) . ?
Fe3 O15 1.966(3) . ?
Fe3 O11 2.039(3) . ?
Fe3 N10 2.180(3) . ?
Fe3 N7 2.185(4) . ?
Fe4 O12 1.962(3) . ?
Fe4 O16 1.964(3) . ?
Fe4 O14 2.038(3) 2_665 ?
Fe4 N9 2.139(4) 2_665 ?
Fe4 N8 2.203(3) . ?
Ho1 O10 2.318(3) . ?
Ho1 O6 2.318(3) . ?
Ho1 O1 2.355(3) . ?
Ho1 O4 2.372(2) . ?
Ho1 O5 2.409(3) . ?
Ho1 N5 2.411(3) . ?
Ho1 O8 2.436(3) . ?
Ho1 O7 2.525(3) . ?
Ho1 O2 2.617(3) . ?
Ho1 N6 2.893(4) . ?
Ho2 O15 2.311(3) . ?
Ho2 O20 2.320(3) . ?
Ho2 O12 2.342(3) . ?
Ho2 O14 2.363(3) 2_665 ?
Ho2 N11 2.415(3) . ?
Ho2 O16 2.425(3) . ?
Ho2 O18 2.440(3) . ?
Ho2 O17 2.523(3) . ?
Ho2 O11 2.576(3) . ?
Ho2 N12 2.889(4) . ?
N3 Fe2 2.197(3) 2_556 ?
N6 O9 1.224(5) . ?
N6 O8 1.262(5) . ?
N6 O7 1.267(5) . ?
N9 Fe4 2.139(4) 2_665 ?
N12 O19 1.233(5) . ?
N12 O17 1.238(5) . ?
N12 O18 1.266(5) . ?
O3 Fe2 1.942(3) 2_556 ?
O10 H10B 0.8501 . ?
O10 H10A 0.8501 . ?
O14 Fe4 2.038(3) 2_665 ?
O14 Ho2 2.363(3) 2_665 ?
O20 H20B 0.8500 . ?
O20 H20A 0.8501 . ?
O21 H21A 0.8500 . ?
O21 H21B 0.8501 . ?
O22 H22A 0.8501 . ?
O22 H22B 0.8500 . ?

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
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 C6 114.7(3) . . ?
C4 C5 C6 122.3(4) . . ?
O1 C6 O2 108.9(3) . . ?
O1 C6 C7 107.7(3) . . ?
O2 C6 C7 110.7(3) . . ?
O1 C6 C5 109.5(3) . . ?
O2 C6 C5 110.6(3) . . ?
C7 C6 C5 109.4(3) . . ?
N2 C7 C8 122.3(4) . . ?
N2 C7 C6 116.3(3) . . ?
C8 C7 C6 121.4(4) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N2 C11 C10 121.9(4) . . ?
N2 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N3 C12 C13 122.5(4) . . ?
N3 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N3 C16 C15 121.7(4) . . ?
N3 C16 C22 115.6(3) . . ?
C15 C16 C22 122.6(3) . . ?
N4 C17 C18 121.3(4) . . ?
N4 C17 C22 116.8(3) . . ?
C18 C17 C22 121.9(3) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N4 C21 C20 122.5(4) . . ?
N4 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
O3 C22 O4 111.7(3) . . ?
O3 C22 C17 108.8(3) . . ?
O4 C22 C17 109.1(3) . . ?
O3 C22 C16 109.7(3) . . ?
O4 C22 C16 111.0(3) . . ?
C17 C22 C16 106.5(3) . . ?
N5 C23 C24 121.9(4) . . ?
N5 C23 C28 116.1(3) . . ?
C24 C23 C28 122.0(4) . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
N5 C27 C26 121.2(4) . . ?
N5 C27 C29 116.1(3) . . ?
C26 C27 C29 122.8(4) . . ?
O5 C28 C23 112.6(3) . . ?
O5 C28 H28A 109.1 . . ?
C23 C28 H28A 109.1 . . ?
O5 C28 H28B 109.1 . . ?
C23 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
O6 C29 C27 111.7(3) . . ?
O6 C29 H29A 109.3 . . ?
C27 C29 H29A 109.3 . . ?
O6 C29 H29B 109.3 . . ?
C27 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
N7 C30 C31 122.1(5) . . ?
N7 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C32 119.0(4) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 118.3(5) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
N7 C34 C33 123.0(4) . . ?
N7 C34 C35 116.1(3) . . ?
C33 C34 C35 120.9(4) . . ?
O12 C35 O11 108.7(3) . . ?
O12 C35 C36 109.3(3) . . ?
O11 C35 C36 111.1(3) . . ?
O12 C35 C34 107.4(3) . . ?
O11 C35 C34 110.7(3) . . ?
C36 C35 C34 109.5(3) . . ?
O12 C35 Ho2 49.50(16) . . ?
O11 C35 Ho2 59.18(17) . . ?
C36 C35 Ho2 125.8(2) . . ?
C34 C35 Ho2 124.1(2) . . ?
N8 C36 C37 121.8(4) . . ?
N8 C36 C35 115.8(3) . . ?
C37 C36 C35 122.4(4) . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 119.1(4) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 118.6(4) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
N8 C40 C39 122.5(4) . . ?
N8 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
N9 C41 C42 122.1(4) . . ?
N9 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C43 119.1(4) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 118.5(4) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
N9 C45 C44 121.5(4) . . ?
N9 C45 C46 116.0(3) . . ?
C44 C45 C46 122.4(4) . . ?
O13 C46 O14 110.7(3) . . ?
O13 C46 C51 109.9(3) . . ?
O14 C46 C51 110.1(3) . . ?
O13 C46 C45 109.5(3) . . ?
O14 C46 C45 109.0(3) . . ?
C51 C46 C45 107.6(3) . . ?
N10 C47 C48 122.1(4) . . ?
N10 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 C47 119.0(4) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 118.9(4) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
N10 C51 C50 122.3(4) . . ?
N10 C51 C46 115.5(3) . . ?
C50 C51 C46 122.2(4) . . ?
N11 C52 C53 120.6(4) . . ?
N11 C52 C57 116.4(3) . . ?
C53 C52 C57 123.0(4) . . ?
C52 C53 C54 119.5(4) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 119.1(4) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 119.1(4) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
N11 C56 C55 121.4(4) . . ?
N11 C56 C58 116.9(3) . . ?
C55 C56 C58 121.7(4) . . ?
O15 C57 C52 111.6(3) . . ?
O15 C57 H57A 109.3 . . ?
C52 C57 H57A 109.3 . . ?
O15 C57 H57B 109.3 . . ?
C52 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
O16 C58 C56 112.0(3) . . ?
O16 C58 H58A 109.2 . . ?
C56 C58 H58A 109.2 . . ?
O16 C58 H58B 109.2 . . ?
C56 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
O1 Fe1 O5 83.35(11) . . ?
O1 Fe1 O4 86.46(10) . . ?
O5 Fe1 O4 79.71(10) . . ?
O1 Fe1 N4 157.32(11) . . ?
O5 Fe1 N4 109.00(11) . . ?
O4 Fe1 N4 77.52(11) . . ?
O1 Fe1 N1 75.90(11) . . ?
O5 Fe1 N1 156.56(12) . . ?
O4 Fe1 N1 88.14(11) . . ?
N4 Fe1 N1 87.51(12) . . ?
O1 Fe1 Cl1 102.24(8) . . ?
O5 Fe1 Cl1 100.79(8) . . ?
O4 Fe1 Cl1 171.29(8) . . ?
N4 Fe1 Cl1 94.20(9) . . ?
N1 Fe1 Cl1 94.24(9) . . ?
O3 Fe2 O6 95.33(11) 2_556 . ?
O3 Fe2 O2 93.12(10) 2_556 . ?
O6 Fe2 O2 83.10(11) . . ?
O3 Fe2 N2 164.73(12) 2_556 . ?
O6 Fe2 N2 95.10(12) . . ?
O2 Fe2 N2 77.11(11) . . ?
O3 Fe2 N3 77.36(11) 2_556 2_556 ?
O6 Fe2 N3 171.04(12) . 2_556 ?
O2 Fe2 N3 92.05(12) . 2_556 ?
N2 Fe2 N3 91.13(13) . 2_556 ?
O3 Fe2 Cl2 100.88(8) 2_556 . ?
O6 Fe2 Cl2 95.54(8) . . ?
O2 Fe2 Cl2 166.01(8) . . ?
N2 Fe2 Cl2 89.18(9) . . ?
N3 Fe2 Cl2 90.97(9) 2_556 . ?
O13 Fe3 O15 95.67(11) . . ?
O13 Fe3 O11 94.34(11) . . ?
O15 Fe3 O11 82.44(11) . . ?
O13 Fe3 N10 77.25(11) . . ?
O15 Fe3 N10 170.66(12) . . ?
O11 Fe3 N10 91.93(11) . . ?
O13 Fe3 N7 165.05(12) . . ?
O15 Fe3 N7 95.03(12) . . ?
O11 Fe3 N7 76.77(12) . . ?
N10 Fe3 N7 90.91(13) . . ?
O13 Fe3 Cl3 99.65(8) . . ?
O15 Fe3 Cl3 95.46(8) . . ?
O11 Fe3 Cl3 166.00(8) . . ?
N10 Fe3 Cl3 91.78(9) . . ?
N7 Fe3 Cl3 89.68(10) . . ?
O12 Fe4 O16 83.53(11) . . ?
O12 Fe4 O14 85.47(10) . 2_665 ?
O16 Fe4 O14 80.06(11) . 2_665 ?
O12 Fe4 N9 157.79(12) . 2_665 ?
O16 Fe4 N9 107.04(12) . 2_665 ?
O14 Fe4 N9 77.46(11) 2_665 2_665 ?
O12 Fe4 N8 76.39(12) . . ?
O16 Fe4 N8 156.86(12) . . ?
O14 Fe4 N8 86.95(11) 2_665 . ?
N9 Fe4 N8 88.48(13) 2_665 . ?
O12 Fe4 Cl4 104.06(8) . . ?
O16 Fe4 Cl4 99.43(8) . . ?
O14 Fe4 Cl4 170.37(8) 2_665 . ?
N9 Fe4 Cl4 93.61(9) 2_665 . ?
N8 Fe4 Cl4 96.52(9) . . ?
O10 Ho1 O6 88.57(9) . . ?
O10 Ho1 O1 127.36(9) . . ?
O6 Ho1 O1 85.55(9) . . ?
O10 Ho1 O4 85.47(9) . . ?
O6 Ho1 O4 144.64(9) . . ?
O1 Ho1 O4 70.96(8) . . ?
O10 Ho1 O5 142.17(9) . . ?
O6 Ho1 O5 129.21(9) . . ?
O1 Ho1 O5 66.40(9) . . ?
O4 Ho1 O5 65.00(8) . . ?
O10 Ho1 N5 142.79(10) . . ?
O6 Ho1 N5 67.74(10) . . ?
O1 Ho1 N5 80.72(10) . . ?
O4 Ho1 N5 130.41(10) . . ?
O5 Ho1 N5 66.58(10) . . ?
O10 Ho1 O8 77.80(10) . . ?
O6 Ho1 O8 123.47(10) . . ?
O1 Ho1 O8 144.48(10) . . ?
O4 Ho1 O8 89.18(10) . . ?
O5 Ho1 O8 78.64(10) . . ?
N5 Ho1 O8 91.44(11) . . ?
O10 Ho1 O7 72.01(10) . . ?
O6 Ho1 O7 72.25(10) . . ?
O1 Ho1 O7 150.82(9) . . ?
O4 Ho1 O7 137.20(9) . . ?
O5 Ho1 O7 113.62(10) . . ?
N5 Ho1 O7 73.54(11) . . ?
O8 Ho1 O7 51.29(11) . . ?
O10 Ho1 O2 76.23(8) . . ?
O6 Ho1 O2 64.44(9) . . ?
O1 Ho1 O2 54.26(8) . . ?
O4 Ho1 O2 80.30(8) . . ?
O5 Ho1 O2 118.25(8) . . ?
N5 Ho1 O2 114.63(9) . . ?
O8 Ho1 O2 152.62(10) . . ?
O7 Ho1 O2 126.06(10) . . ?
O10 Ho1 N6 70.85(10) . . ?
O6 Ho1 N6 98.14(11) . . ?
O1 Ho1 N6 161.67(9) . . ?
O4 Ho1 N6 112.54(10) . . ?
O5 Ho1 N6 98.12(9) . . ?
N5 Ho1 N6 84.08(11) . . ?
O8 Ho1 N6 25.60(11) . . ?
O7 Ho1 N6 25.91(10) . . ?
O2 Ho1 N6 143.12(9) . . ?
O15 Ho2 O20 88.58(9) . . ?
O15 Ho2 O12 85.53(10) . . ?
O20 Ho2 O12 129.59(9) . . ?
O15 Ho2 O14 143.70(9) . 2_665 ?
O20 Ho2 O14 86.50(9) . 2_665 ?
O12 Ho2 O14 70.49(9) . 2_665 ?
O15 Ho2 N11 67.88(10) . . ?
O20 Ho2 N11 142.70(10) . . ?
O12 Ho2 N11 78.85(10) . . ?
O14 Ho2 N11 129.61(10) 2_665 . ?
O15 Ho2 O16 129.80(9) . . ?
O20 Ho2 O16 141.44(9) . . ?
O12 Ho2 O16 66.50(9) . . ?
O14 Ho2 O16 65.03(9) 2_665 . ?
N11 Ho2 O16 66.38(10) . . ?
O15 Ho2 O18 121.84(11) . . ?
O20 Ho2 O18 76.43(13) . . ?
O12 Ho2 O18 145.20(11) . . ?
O14 Ho2 O18 91.80(11) 2_665 . ?
N11 Ho2 O18 91.46(14) . . ?
O16 Ho2 O18 78.95(11) . . ?
O15 Ho2 O17 71.03(10) . . ?
O20 Ho2 O17 72.66(10) . . ?
O12 Ho2 O17 148.06(10) . . ?
O14 Ho2 O17 140.03(10) 2_665 . ?
N11 Ho2 O17 72.45(11) . . ?
O16 Ho2 O17 112.43(10) . . ?
O18 Ho2 O17 50.81(11) . . ?
O15 Ho2 O11 65.14(9) . . ?
O20 Ho2 O11 77.12(8) . . ?
O12 Ho2 O11 55.14(8) . . ?
O14 Ho2 O11 78.72(8) 2_665 . ?
N11 Ho2 O11 114.66(10) . . ?
O16 Ho2 O11 118.67(8) . . ?
O18 Ho2 O11 152.36(13) . . ?
O17 Ho2 O11 126.56(10) . . ?
O15 Ho2 N12 96.24(11) . . ?
O20 Ho2 N12 70.18(11) . . ?
O12 Ho2 N12 160.23(11) . . ?
O14 Ho2 N12 115.60(11) 2_665 . ?
N11 Ho2 N12 83.58(12) . . ?
O16 Ho2 N12 98.16(11) . . ?
O18 Ho2 N12 25.76(12) . . ?
O17 Ho2 N12 25.31(11) . . ?
O11 Ho2 N12 142.79(10) . . ?
O15 Ho2 C35 73.99(10) . . ?
O20 Ho2 C35 103.94(10) . . ?
O12 Ho2 C35 27.09(9) . . ?
O14 Ho2 C35 72.41(10) 2_665 . ?
N11 Ho2 C35 97.03(11) . . ?
O16 Ho2 C35 92.12(10) . . ?
O18 Ho2 C35 164.07(11) . . ?
O17 Ho2 C35 144.90(11) . . ?
O11 Ho2 C35 28.05(9) . . ?
N12 Ho2 C35 168.99(12) . . ?
C5 N1 C1 117.7(4) . . ?
C5 N1 Fe1 113.8(2) . . ?
C1 N1 Fe1 128.3(3) . . ?
C7 N2 C11 118.2(4) . . ?
C7 N2 Fe2 114.0(2) . . ?
C11 N2 Fe2 127.5(3) . . ?
C12 N3 C16 118.5(3) . . ?
C12 N3 Fe2 128.1(3) . 2_556 ?
C16 N3 Fe2 113.4(2) . 2_556 ?
C17 N4 C21 118.5(3) . . ?
C17 N4 Fe1 115.1(2) . . ?
C21 N4 Fe1 125.9(3) . . ?
C23 N5 C27 119.9(3) . . ?
C23 N5 Ho1 121.5(3) . . ?
C27 N5 Ho1 118.4(3) . . ?
O9 N6 O8 122.1(4) . . ?
O9 N6 O7 121.5(4) . . ?
O8 N6 O7 116.4(3) . . ?
O9 N6 Ho1 172.1(3) . . ?
O8 N6 Ho1 56.5(2) . . ?
O7 N6 Ho1 60.6(2) . . ?
C34 N7 C30 118.0(4) . . ?
C34 N7 Fe3 114.4(3) . . ?
C30 N7 Fe3 126.8(3) . . ?
C40 N8 C36 118.6(4) . . ?
C40 N8 Fe4 128.1(3) . . ?
C36 N8 Fe4 113.1(3) . . ?
C45 N9 C41 118.3(4) . . ?
C45 N9 Fe4 115.0(3) . 2_665 ?
C41 N9 Fe4 125.8(3) . 2_665 ?
C51 N10 C47 118.5(4) . . ?
C51 N10 Fe3 114.0(3) . . ?
C47 N10 Fe3 127.5(3) . . ?
C56 N11 C52 120.2(3) . . ?
C56 N11 Ho2 121.3(3) . . ?
C52 N11 Ho2 117.8(3) . . ?
O19 N12 O17 121.8(4) . . ?
O19 N12 O18 121.6(4) . . ?
O17 N12 O18 116.6(4) . . ?
O19 N12 Ho2 170.2(4) . . ?
O17 N12 Ho2 60.6(2) . . ?
O18 N12 Ho2 56.9(2) . . ?
C6 O1 Fe1 122.7(2) . . ?
C6 O1 Ho1 104.6(2) . . ?
Fe1 O1 Ho1 91.32(10) . . ?
C6 O2 Fe2 118.8(2) . . ?
C6 O2 Ho1 92.3(2) . . ?
Fe2 O2 Ho1 97.59(10) . . ?
C22 O3 Fe2 123.9(2) . 2_556 ?
C22 O4 Fe1 120.7(2) . . ?
C22 O4 Ho1 144.3(2) . . ?
Fe1 O4 Ho1 88.82(9) . . ?
C28 O5 Fe1 133.1(2) . . ?
C28 O5 Ho1 120.3(2) . . ?
Fe1 O5 Ho1 89.67(9) . . ?
C29 O6 Fe2 129.4(2) . . ?
C29 O6 Ho1 120.0(2) . . ?
Fe2 O6 Ho1 110.12(11) . . ?
N6 O7 Ho1 93.5(2) . . ?
N6 O8 Ho1 97.9(2) . . ?
Ho1 O10 H10B 110.6 . . ?
Ho1 O10 H10A 110.5 . . ?
H10B O10 H10A 108.8 . . ?
C35 O11 Fe3 118.6(2) . . ?
C35 O11 Ho2 92.8(2) . . ?
Fe3 O11 Ho2 97.63(10) . . ?
C35 O12 Fe4 121.6(2) . . ?
C35 O12 Ho2 103.4(2) . . ?
Fe4 O12 Ho2 91.79(10) . . ?
C46 O13 Fe3 123.3(2) . . ?
C46 O14 Fe4 120.6(2) . 2_665 ?
C46 O14 Ho2 142.4(2) . 2_665 ?
Fe4 O14 Ho2 89.29(9) 2_665 2_665 ?
C57 O15 Fe3 128.5(2) . . ?
C57 O15 Ho2 121.6(2) . . ?
Fe3 O15 Ho2 109.12(11) . . ?
C58 O16 Fe4 129.8(3) . . ?
C58 O16 Ho2 121.0(2) . . ?
Fe4 O16 Ho2 89.30(10) . . ?
N12 O17 Ho2 94.1(2) . . ?
N12 O18 Ho2 97.4(3) . . ?
Ho2 O20 H20B 112.9 . . ?
Ho2 O20 H20A 112.9 . . ?
H20B O20 H20A 110.4 . . ?
H21A O21 H21B 107.9 . . ?
H22A O22 H22B 108.0 . . ?

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
N1 C1 C2 C3 1.2(7) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 N1 1.2(6) . . . . ?
C3 C4 C5 C6 -177.1(4) . . . . ?
N1 C5 C6 O1 -5.1(4) . . . . ?
C4 C5 C6 O1 173.3(3) . . . . ?
N1 C5 C6 O2 114.9(4) . . . . ?
C4 C5 C6 O2 -66.7(5) . . . . ?
N1 C5 C6 C7 -122.9(4) . . . . ?
C4 C5 C6 C7 55.5(5) . . . . ?
O1 C6 C7 N2 109.0(4) . . . . ?
O2 C6 C7 N2 -10.0(5) . . . . ?
C5 C6 C7 N2 -132.0(4) . . . . ?
O1 C6 C7 C8 -68.1(5) . . . . ?
O2 C6 C7 C8 173.0(4) . . . . ?
C5 C6 C7 C8 50.9(5) . . . . ?
N2 C7 C8 C9 1.4(7) . . . . ?
C6 C7 C8 C9 178.3(4) . . . . ?
C7 C8 C9 C10 -2.2(7) . . . . ?
C8 C9 C10 C11 1.6(8) . . . . ?
C9 C10 C11 N2 -0.1(8) . . . . ?
N3 C12 C13 C14 -1.7(7) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 N3 -0.4(6) . . . . ?
C14 C15 C16 C22 176.8(4) . . . . ?
N4 C17 C18 C19 -2.6(6) . . . . ?
C22 C17 C18 C19 175.7(4) . . . . ?
C17 C18 C19 C20 1.6(7) . . . . ?
C18 C19 C20 C21 0.9(7) . . . . ?
C19 C20 C21 N4 -2.6(7) . . . . ?
N4 C17 C22 O3 -131.8(3) . . . . ?
C18 C17 C22 O3 49.8(5) . . . . ?
N4 C17 C22 O4 -9.7(4) . . . . ?
C18 C17 C22 O4 171.9(3) . . . . ?
N4 C17 C22 C16 110.1(4) . . . . ?
C18 C17 C22 C16 -68.3(5) . . . . ?
N3 C16 C22 O3 0.8(5) . . . . ?
C15 C16 C22 O3 -176.6(3) . . . . ?
N3 C16 C22 O4 -123.1(3) . . . . ?
C15 C16 C22 O4 59.5(5) . . . . ?
N3 C16 C22 C17 118.3(4) . . . . ?
C15 C16 C22 C17 -59.1(5) . . . . ?
N5 C23 C24 C25 1.5(7) . . . . ?
C28 C23 C24 C25 -176.9(4) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
C24 C25 C26 C27 -2.7(7) . . . . ?
C25 C26 C27 N5 1.6(7) . . . . ?
C25 C26 C27 C29 -179.5(4) . . . . ?
N5 C23 C28 O5 -4.9(5) . . . . ?
C24 C23 C28 O5 173.5(4) . . . . ?
N5 C27 C29 O6 12.2(5) . . . . ?
C26 C27 C29 O6 -166.8(4) . . . . ?
N7 C30 C31 C32 -1.9(8) . . . . ?
C30 C31 C32 C33 2.2(8) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C32 C33 C34 N7 -1.5(6) . . . . ?
C32 C33 C34 C35 -178.4(4) . . . . ?
N7 C34 C35 O12 -113.2(4) . . . . ?
C33 C34 C35 O12 63.9(5) . . . . ?
N7 C34 C35 O11 5.3(5) . . . . ?
C33 C34 C35 O11 -177.6(3) . . . . ?
N7 C34 C35 C36 128.2(4) . . . . ?
C33 C34 C35 C36 -54.7(5) . . . . ?
N7 C34 C35 Ho2 -60.8(4) . . . . ?
C33 C34 C35 Ho2 116.3(4) . . . . ?
O12 C35 C36 N8 7.5(5) . . . . ?
O11 C35 C36 N8 -112.5(4) . . . . ?
C34 C35 C36 N8 124.9(4) . . . . ?
Ho2 C35 C36 N8 -46.0(4) . . . . ?
O12 C35 C36 C37 -171.4(4) . . . . ?
O11 C35 C36 C37 68.6(5) . . . . ?
C34 C35 C36 C37 -54.0(5) . . . . ?
Ho2 C35 C36 C37 135.1(3) . . . . ?
N8 C36 C37 C38 0.3(6) . . . . ?
C35 C36 C37 C38 179.2(4) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C37 C38 C39 C40 0.2(7) . . . . ?
C38 C39 C40 N8 -0.3(7) . . . . ?
N9 C41 C42 C43 -1.0(7) . . . . ?
C41 C42 C43 C44 1.9(7) . . . . ?
C42 C43 C44 C45 -0.7(7) . . . . ?
C43 C44 C45 N9 -1.5(6) . . . . ?
C43 C44 C45 C46 175.9(4) . . . . ?
N9 C45 C46 O13 -136.3(3) . . . . ?
C44 C45 C46 O13 46.2(5) . . . . ?
N9 C45 C46 O14 -15.1(4) . . . . ?
C44 C45 C46 O14 167.4(4) . . . . ?
N9 C45 C46 C51 104.2(4) . . . . ?
C44 C45 C46 C51 -73.3(5) . . . . ?
N10 C47 C48 C49 -0.4(7) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C48 C49 C50 C51 0.8(6) . . . . ?
C49 C50 C51 N10 -1.0(6) . . . . ?
C49 C50 C51 C46 179.3(4) . . . . ?
O13 C46 C51 N10 0.2(4) . . . . ?
O14 C46 C51 N10 -122.0(3) . . . . ?
C45 C46 C51 N10 119.4(4) . . . . ?
O13 C46 C51 C50 179.9(3) . . . . ?
O14 C46 C51 C50 57.7(5) . . . . ?
C45 C46 C51 C50 -60.9(5) . . . . ?
N11 C52 C53 C54 1.8(7) . . . . ?
C57 C52 C53 C54 -176.6(4) . . . . ?
C52 C53 C54 C55 1.4(7) . . . . ?
C53 C54 C55 C56 -2.6(7) . . . . ?
C54 C55 C56 N11 0.6(7) . . . . ?
C54 C55 C56 C58 -178.8(4) . . . . ?
N11 C52 C57 O15 -1.4(5) . . . . ?
C53 C52 C57 O15 177.0(4) . . . . ?
N11 C56 C58 O16 0.3(5) . . . . ?
C55 C56 C58 O16 179.7(4) . . . . ?
C4 C5 N1 C1 -0.9(6) . . . . ?
C6 C5 N1 C1 177.5(3) . . . . ?
C4 C5 N1 Fe1 173.8(3) . . . . ?
C6 C5 N1 Fe1 -7.7(4) . . . . ?
C2 C1 N1 C5 -0.3(6) . . . . ?
C2 C1 N1 Fe1 -174.2(3) . . . . ?
C8 C7 N2 C11 0.1(6) . . . . ?
C6 C7 N2 C11 -177.0(4) . . . . ?
C8 C7 N2 Fe2 174.5(3) . . . . ?
C6 C7 N2 Fe2 -2.5(4) . . . . ?
C10 C11 N2 C7 -0.7(7) . . . . ?
C10 C11 N2 Fe2 -174.3(4) . . . . ?
C13 C12 N3 C16 1.5(6) . . . . ?
C13 C12 N3 Fe2 -176.2(3) . . . 2_556 ?
C15 C16 N3 C12 -0.4(6) . . . . ?
C22 C16 N3 C12 -177.8(3) . . . . ?
C15 C16 N3 Fe2 177.6(3) . . . 2_556 ?
C22 C16 N3 Fe2 0.2(4) . . . 2_556 ?
C18 C17 N4 C21 0.9(6) . . . . ?
C22 C17 N4 C21 -177.5(3) . . . . ?
C18 C17 N4 Fe1 -171.7(3) . . . . ?
C22 C17 N4 Fe1 9.9(4) . . . . ?
C20 C21 N4 C17 1.7(6) . . . . ?
C20 C21 N4 Fe1 173.5(3) . . . . ?
C24 C23 N5 C27 -2.7(6) . . . . ?
C28 C23 N5 C27 175.8(4) . . . . ?
C24 C23 N5 Ho1 172.6(3) . . . . ?
C28 C23 N5 Ho1 -8.9(5) . . . . ?
C26 C27 N5 C23 1.1(6) . . . . ?
C29 C27 N5 C23 -177.9(4) . . . . ?
C26 C27 N5 Ho1 -174.4(3) . . . . ?
C29 C27 N5 Ho1 6.6(5) . . . . ?
C33 C34 N7 C30 1.8(6) . . . . ?
C35 C34 N7 C30 178.9(4) . . . . ?
C33 C34 N7 Fe3 -168.8(3) . . . . ?
C35 C34 N7 Fe3 8.3(4) . . . . ?
C31 C30 N7 C34 -0.1(7) . . . . ?
C31 C30 N7 Fe3 169.2(4) . . . . ?
C39 C40 N8 C36 0.3(6) . . . . ?
C39 C40 N8 Fe4 174.2(3) . . . . ?
C37 C36 N8 C40 -0.4(6) . . . . ?
C35 C36 N8 C40 -179.3(3) . . . . ?
C37 C36 N8 Fe4 -175.1(3) . . . . ?
C35 C36 N8 Fe4 5.9(4) . . . . ?
C44 C45 N9 C41 2.4(6) . . . . ?
C46 C45 N9 C41 -175.2(3) . . . . ?
C44 C45 N9 Fe4 -167.5(3) . . . 2_665 ?
C46 C45 N9 Fe4 15.0(4) . . . 2_665 ?
C42 C41 N9 C45 -1.1(6) . . . . ?
C42 C41 N9 Fe4 167.6(3) . . . 2_665 ?
C50 C51 N10 C47 0.4(6) . . . . ?
C46 C51 N10 C47 -179.9(4) . . . . ?
C50 C51 N10 Fe3 178.9(3) . . . . ?
C46 C51 N10 Fe3 -1.3(4) . . . . ?
C48 C47 N10 C51 0.3(6) . . . . ?
C48 C47 N10 Fe3 -178.0(3) . . . . ?
C55 C56 N11 C52 2.6(6) . . . . ?
C58 C56 N11 C52 -177.9(4) . . . . ?
C55 C56 N11 Ho2 -167.4(3) . . . . ?
C58 C56 N11 Ho2 12.1(5) . . . . ?
C53 C52 N11 C56 -3.8(6) . . . . ?
C57 C52 N11 C56 174.7(4) . . . . ?
C53 C52 N11 Ho2 166.6(3) . . . . ?
C57 C52 N11 Ho2 -15.0(5) . . . . ?
O2 C6 O1 Fe1 -102.4(3) . . . . ?
C7 C6 O1 Fe1 137.5(3) . . . . ?
C5 C6 O1 Fe1 18.6(4) . . . . ?
O2 C6 O1 Ho1 -1.1(3) . . . . ?
C7 C6 O1 Ho1 -121.2(3) . . . . ?
C5 C6 O1 Ho1 119.9(3) . . . . ?
O1 C6 O2 Fe2 -99.0(3) . . . . ?
C7 C6 O2 Fe2 19.3(4) . . . . ?
C5 C6 O2 Fe2 140.7(2) . . . . ?
O1 C6 O2 Ho1 1.0(3) . . . . ?
C7 C6 O2 Ho1 119.2(3) . . . . ?
C5 C6 O2 Ho1 -119.4(3) . . . . ?
O4 C22 O3 Fe2 121.8(3) . . . 2_556 ?
C17 C22 O3 Fe2 -117.7(3) . . . 2_556 ?
C16 C22 O3 Fe2 -1.6(4) . . . 2_556 ?
O3 C22 O4 Fe1 125.5(3) . . . . ?
C17 C22 O4 Fe1 5.2(4) . . . . ?
C16 C22 O4 Fe1 -111.8(3) . . . . ?
O3 C22 O4 Ho1 -92.9(4) . . . . ?
C17 C22 O4 Ho1 146.9(3) . . . . ?
C16 C22 O4 Ho1 29.9(5) . . . . ?
C23 C28 O5 Fe1 -105.9(4) . . . . ?
C23 C28 O5 Ho1 16.6(4) . . . . ?
C27 C29 O6 Fe2 144.5(3) . . . . ?
C27 C29 O6 Ho1 -26.9(5) . . . . ?
O9 N6 O7 Ho1 171.2(4) . . . . ?
O8 N6 O7 Ho1 -9.3(4) . . . . ?
O9 N6 O8 Ho1 -170.8(4) . . . . ?
O7 N6 O8 Ho1 9.8(4) . . . . ?
O12 C35 O11 Fe3 99.8(3) . . . . ?
C36 C35 O11 Fe3 -139.8(3) . . . . ?
C34 C35 O11 Fe3 -17.9(4) . . . . ?
Ho2 C35 O11 Fe3 100.24(18) . . . . ?
O12 C35 O11 Ho2 -0.4(3) . . . . ?
C36 C35 O11 Ho2 119.9(3) . . . . ?
C34 C35 O11 Ho2 -118.2(3) . . . . ?
O11 C35 O12 Fe4 101.1(3) . . . . ?
C36 C35 O12 Fe4 -20.4(4) . . . . ?
C34 C35 O12 Fe4 -139.1(3) . . . . ?
Ho2 C35 O12 Fe4 100.6(2) . . . . ?
O11 C35 O12 Ho2 0.5(3) . . . . ?
C36 C35 O12 Ho2 -121.0(3) . . . . ?
C34 C35 O12 Ho2 120.3(3) . . . . ?
O14 C46 O13 Fe3 123.1(3) . . . . ?
C51 C46 O13 Fe3 1.3(4) . . . . ?
C45 C46 O13 Fe3 -116.8(3) . . . . ?
O13 C46 O14 Fe4 128.9(2) . . . 2_665 ?
C51 C46 O14 Fe4 -109.4(3) . . . 2_665 ?
C45 C46 O14 Fe4 8.5(4) . . . 2_665 ?
O13 C46 O14 Ho2 -92.9(4) . . . 2_665 ?
C51 C46 O14 Ho2 28.8(5) . . . 2_665 ?
C45 C46 O14 Ho2 146.7(3) . . . 2_665 ?
C52 C57 O15 Fe3 -150.0(3) . . . . ?
C52 C57 O15 Ho2 18.6(5) . . . . ?
C56 C58 O16 Fe4 106.4(4) . . . . ?
C56 C58 O16 Ho2 -12.4(5) . . . . ?
O19 N12 O17 Ho2 -169.0(5) . . . . ?
O18 N12 O17 Ho2 10.5(5) . . . . ?
O19 N12 O18 Ho2 168.6(5) . . . . ?
O17 N12 O18 Ho2 -10.9(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
O22 H22B O7 0.85 2.25 3.074(8) 164.4 .
O22 H22A O3 0.85 2.18 3.006(9) 165.5 2_556
O21 H21B O17 0.85 2.40 3.216(8) 159.8 2_665
O21 H21A O13 0.85 2.52 3.328(8) 160.3 2_665
O20 H20A O11 0.85 1.95 2.684(4) 143.7 2_665
O10 H10A O2 0.85 1.93 2.678(4) 145.9 2_556
O10 H10B O4 0.85 2.45 3.183(4) 144.5 2_556
O10 H10B O3 0.85 1.92 2.670(4) 146.9 2_556

_refine_diff_density_max         1.707
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.104

# start Validation Reply Form
_vrf_PLAT910_complex_3           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          20 Note
RESPONSE: Theta min = 2.80 deg. The theta value of the missing reflections 
are less than 2.80 deg. and therefore reflections 
were excluded.                                           
;


####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1821222'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H53 Cl4 Fe4 Gd2 N13 O20'
_chemical_formula_weight         1955.85

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'
Cl Cl 0.1484 0.1585 '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'
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'

_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                   13.9064(5)
_cell_length_b                   15.7148(5)
_cell_length_c                   20.7911(8)
_cell_angle_alpha                81.3690(10)
_cell_angle_beta                 83.2030(10)
_cell_angle_gamma                66.0340(10)
_cell_volume                     4096.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.485
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31896
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             14323
_reflns_number_gt                10248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0139P)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         14323
_refine_ls_number_parameters     922
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4852(4) 0.3659(4) 0.4395(3) 0.0363(15) Uani 1 1 d . . . . .
H1 H 0.5155 0.3650 0.4783 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5510(4) 0.3354(4) 0.3859(3) 0.0427(17) Uani 1 1 d . . . . .
H2 H 0.6252 0.3117 0.3888 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5104(4) 0.3388(4) 0.3278(3) 0.0381(16) Uani 1 1 d . . . . .
H3 H 0.5548 0.3214 0.2895 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4012(4) 0.3688(4) 0.3276(3) 0.0301(14) Uani 1 1 d . . . . .
H4 H 0.3698 0.3700 0.2892 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3388(4) 0.3969(3) 0.3842(2) 0.0200(12) Uani 1 1 d . . . . .
C6 C 0.2182(4) 0.4329(3) 0.3859(2) 0.0172(11) Uani 1 1 d . . . . .
C7 C 0.1882(4) 0.3601(3) 0.3623(2) 0.0191(12) Uani 1 1 d . . . . .
C8 C 0.2250(4) 0.2673(4) 0.3889(3) 0.0283(13) Uani 1 1 d . . . . .
H8 H 0.2702 0.2466 0.4240 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1957(4) 0.2046(4) 0.3644(3) 0.0360(15) Uani 1 1 d . . . . .
H9 H 0.2211 0.1404 0.3816 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1289(4) 0.2383(4) 0.3146(3) 0.0345(15) Uani 1 1 d . . . . .
H10 H 0.1066 0.1974 0.2971 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0943(4) 0.3314(4) 0.2898(3) 0.0280(14) Uani 1 1 d . . . . .
H11 H 0.0484 0.3534 0.2551 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3552(4) 0.2467(4) 0.5599(3) 0.0297(14) Uani 1 1 d . . . . .
H12 H 0.4050 0.2416 0.5237 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3610(4) 0.1664(4) 0.5981(3) 0.0331(14) Uani 1 1 d . . . . .
H13 H 0.4136 0.1073 0.5890 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2878(4) 0.1735(4) 0.6509(3) 0.0286(13) Uani 1 1 d . . . . .
H14 H 0.2890 0.1192 0.6785 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2132(4) 0.2610(4) 0.6624(2) 0.0252(13) Uani 1 1 d . . . . .
H15 H 0.1626 0.2677 0.6983 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2127(4) 0.3384(3) 0.6214(2) 0.0165(11) Uani 1 1 d . . . . .
C17 C 0.1322(4) 0.4376(3) 0.6310(2) 0.0157(11) Uani 1 1 d . . . . .
C18 C 0.1454(4) 0.4596(3) 0.6982(2) 0.0168(11) Uani 1 1 d . . . . .
C19 C 0.2313(4) 0.4780(4) 0.7094(2) 0.0256(13) Uani 1 1 d . . . . .
H19 H 0.2813 0.4811 0.6748 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2427(4) 0.4916(4) 0.7717(3) 0.0320(14) Uani 1 1 d . . . . .
H20 H 0.3008 0.5045 0.7802 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1695(4) 0.4864(4) 0.8218(3) 0.0306(14) Uani 1 1 d . . . . .
H21 H 0.1768 0.4950 0.8650 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0871(4) 0.4689(4) 0.8074(3) 0.0321(14) Uani 1 1 d . . . . .
H22 H 0.0369 0.4652 0.8417 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2533(4) 0.7130(3) 0.3893(2) 0.0214(12) Uani 1 1 d . . . . .
C24 C 0.3031(4) 0.7720(4) 0.3653(3) 0.0305(14) Uani 1 1 d . . . . .
H24 H 0.3535 0.7773 0.3898 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2785(4) 0.8237(4) 0.3047(3) 0.0324(15) Uani 1 1 d . . . . .
H25 H 0.3097 0.8669 0.2881 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2076(4) 0.8118(4) 0.2685(3) 0.0304(14) Uani 1 1 d . . . . .
H26 H 0.1935 0.8434 0.2259 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1581(4) 0.7527(4) 0.2960(2) 0.0228(13) Uani 1 1 d . . . . .
C28 C 0.2801(4) 0.6512(4) 0.4529(2) 0.0269(13) Uani 1 1 d . . . . .
H28A H 0.3566 0.6115 0.4512 0.032 Uiso 1 1 calc R U . . .
H28B H 0.2644 0.6910 0.4886 0.032 Uiso 1 1 calc R U . . .
C29 C 0.0787(4) 0.7386(4) 0.2609(2) 0.0259(13) Uani 1 1 d . . . . .
H29A H 0.0197 0.7998 0.2510 0.031 Uiso 1 1 calc R U . . .
H29B H 0.1120 0.7143 0.2190 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0675(4) 0.9777(4) 0.1068(3) 0.0339(15) Uani 1 1 d . . . . .
H30 H 0.0434 0.9537 0.0757 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0059(4) 1.0041(4) 0.1619(3) 0.0404(17) Uani 1 1 d . . . . .
H31 H -0.0602 0.9986 0.1687 0.048 Uiso 1 1 calc R U . . .
C32 C 0.0389(4) 1.0386(4) 0.2077(3) 0.0401(16) Uani 1 1 d . . . . .
H32 H -0.0038 1.0576 0.2463 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1353(4) 1.0453(4) 0.1966(3) 0.0311(14) Uani 1 1 d . . . . .
H33 H 0.1605 1.0683 0.2279 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1953(4) 1.0182(3) 0.1396(2) 0.0179(11) Uani 1 1 d . . . . .
C35 C 0.3049(4) 1.0205(3) 0.1260(2) 0.0156(11) Uani 1 1 d . . . . .
C36 C 0.2976(4) 1.1172(3) 0.1371(2) 0.0173(12) Uani 1 1 d . . . . .
C37 C 0.2287(4) 1.1997(4) 0.1061(2) 0.0236(12) Uani 1 1 d . . . . .
H37 H 0.1847 1.1987 0.0748 0.028 Uiso 1 1 calc R U . . .
C38 C 0.2248(4) 1.2837(4) 0.1211(3) 0.0301(13) Uani 1 1 d . . . . .
H38 H 0.1771 1.3415 0.1009 0.036 Uiso 1 1 calc R U . . .
C39 C 0.2909(4) 1.2827(4) 0.1658(3) 0.0313(14) Uani 1 1 d . . . . .
H39 H 0.2897 1.3397 0.1768 0.038 Uiso 1 1 calc R U . . .
C40 C 0.3586(4) 1.1980(4) 0.1945(2) 0.0250(13) Uani 1 1 d . . . . .
H40 H 0.4040 1.1979 0.2253 0.030 Uiso 1 1 calc R U . . .
C41 C 0.0990(4) 1.1320(4) -0.0393(3) 0.0259(13) Uani 1 1 d . . . . .
H41 H 0.0595 1.1248 0.0001 0.031 Uiso 1 1 calc R U . . .
C42 C 0.0543(4) 1.2088(4) -0.0835(3) 0.0294(14) Uani 1 1 d . . . . .
H42 H -0.0149 1.2539 -0.0751 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1123(4) 1.2187(4) -0.1403(3) 0.0278(13) Uani 1 1 d . . . . .
H43 H 0.0831 1.2713 -0.1717 0.033 Uiso 1 1 calc R U . . .
C44 C 0.2126(4) 1.1525(4) -0.1518(3) 0.0242(13) Uani 1 1 d . . . . .
H44 H 0.2533 1.1586 -0.1909 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2526(4) 1.0765(3) -0.1048(2) 0.0151(11) Uani 1 1 d . . . . .
C46 C 0.3608(4) 0.9960(3) -0.1154(2) 0.0148(11) Uani 1 1 d . . . . .
C47 C 0.3578(4) 0.9545(3) -0.1771(2) 0.0167(11) Uani 1 1 d . . . . .
C48 C 0.2934(4) 0.9053(4) -0.1779(2) 0.0256(13) Uani 1 1 d . . . . .
H48 H 0.2535 0.8942 -0.1397 0.031 Uiso 1 1 calc R U . . .
C49 C 0.2894(4) 0.8732(4) -0.2358(3) 0.0333(15) Uani 1 1 d . . . . .
H49 H 0.2453 0.8409 -0.2379 0.040 Uiso 1 1 calc R U . . .
C50 C 0.3499(4) 0.8885(4) -0.2905(2) 0.0264(13) Uani 1 1 d . . . . .
H50 H 0.3471 0.8678 -0.3307 0.032 Uiso 1 1 calc R U . . .
C51 C 0.4143(4) 0.9345(3) -0.2857(2) 0.0215(12) Uani 1 1 d . . . . .
H51 H 0.4578 0.9433 -0.3227 0.026 Uiso 1 1 calc R U . . .
C52 C 0.4020(4) 0.6964(3) 0.1523(2) 0.0215(12) Uani 1 1 d . . . . .
C53 C 0.3815(4) 0.6244(4) 0.1892(3) 0.0328(15) Uani 1 1 d . . . . .
H53 H 0.3387 0.5987 0.1737 0.039 Uiso 1 1 calc R U . . .
C54 C 0.4239(5) 0.5905(4) 0.2489(3) 0.0408(16) Uani 1 1 d . . . . .
H54 H 0.4133 0.5390 0.2741 0.049 Uiso 1 1 calc R U . . .
C55 C 0.4824(4) 0.6316(4) 0.2725(3) 0.0339(14) Uani 1 1 d . . . . .
H55 H 0.5110 0.6097 0.3140 0.041 Uiso 1 1 calc R U . . .
C56 C 0.4978(4) 0.7046(4) 0.2340(2) 0.0208(12) Uani 1 1 d . . . . .
C57 C 0.3591(4) 0.7376(4) 0.0862(2) 0.0245(13) Uani 1 1 d . . . . .
H57A H 0.3957 0.6916 0.0545 0.029 Uiso 1 1 calc R U . . .
H57B H 0.2831 0.7499 0.0887 0.029 Uiso 1 1 calc R U . . .
C58 C 0.5548(4) 0.7581(3) 0.2575(2) 0.0229(12) Uani 1 1 d . . . . .
H58A H 0.5206 0.7807 0.2997 0.028 Uiso 1 1 calc R U . . .
H58B H 0.6287 0.7148 0.2649 0.028 Uiso 1 1 calc R U . . .
C59 C 0.5211(7) 0.2853(7) 0.0750(4) 0.114(3) Uani 1 1 d D . . . .
H59A H 0.5868 0.2811 0.0499 0.137 Uiso 1 1 d R U . . .
H59B H 0.4617 0.3175 0.0471 0.137 Uiso 1 1 d R U . . .
H59C H 0.5250 0.2220 0.0909 0.137 Uiso 1 1 d R U . . .
C60 C 0.5099(8) 0.3401(7) 0.1320(4) 0.114(3) Uani 1 1 d D . . . .
Cl1 Cl 0.39715(10) 0.47561(10) 0.56803(6) 0.0307(3) Uani 1 1 d . . . . .
Cl2 Cl 0.14976(11) 0.53863(10) 0.18384(6) 0.0322(3) Uani 1 1 d . . . . .
Cl3 Cl 0.17589(10) 0.86595(10) -0.02006(6) 0.0315(4) Uani 1 1 d . . . . .
Cl4 Cl 0.40471(10) 0.97650(9) 0.31939(6) 0.0279(3) Uani 1 1 d . . . . .
Fe1 Fe 0.26343(5) 0.46708(5) 0.51469(3) 0.01830(17) Uani 1 1 d . . . . .
Fe2 Fe 0.06768(6) 0.54478(5) 0.28664(3) 0.01888(17) Uani 1 1 d . . . . .
Fe3 Fe 0.27924(5) 0.93566(5) 0.01312(3) 0.01792(17) Uani 1 1 d . . . . .
Fe4 Fe 0.47620(5) 0.97147(5) 0.21402(3) 0.01584(17) Uani 1 1 d . . . . .
Gd1 Gd 0.06880(2) 0.62842(2) 0.41378(2) 0.01597(7) Uani 1 1 d . . . . .
Gd2 Gd 0.50857(2) 0.85046(2) 0.10070(2) 0.01458(7) Uani 1 1 d . . . . .
N1 N 0.3805(3) 0.3968(3) 0.4399(2) 0.0241(11) Uani 1 1 d . . . . .
N2 N 0.1234(3) 0.3922(3) 0.31325(19) 0.0211(10) Uani 1 1 d . . . . .
N3 N 0.2834(3) 0.3323(3) 0.57026(19) 0.0197(10) Uani 1 1 d . . . . .
N4 N 0.0723(3) 0.4561(3) 0.74574(19) 0.0206(10) Uani 1 1 d . . . . .
N5 N 0.1810(3) 0.7057(3) 0.3556(2) 0.0225(10) Uani 1 1 d . . . . .
N6 N -0.0517(4) 0.8101(3) 0.4633(3) 0.0436(14) Uani 1 1 d . . . . .
N7 N 0.1627(3) 0.9845(3) 0.09444(19) 0.0241(11) Uani 1 1 d . . . . .
N8 N 0.3636(3) 1.1150(3) 0.18070(19) 0.0183(10) Uani 1 1 d . . . . .
N9 N 0.1966(3) 1.0664(3) -0.04946(19) 0.0189(10) Uani 1 1 d . . . . .
N10 N 0.4174(3) 0.9677(3) -0.22948(18) 0.0171(9) Uani 1 1 d . . . . .
N11 N 0.4605(3) 0.7351(3) 0.17454(19) 0.0173(9) Uani 1 1 d . . . . .
N12 N 0.6865(4) 0.6864(3) 0.0571(2) 0.0306(11) Uani 1 1 d . . . . .
N13 N 0.5027(8) 0.3665(6) 0.1777(3) 0.139(4) Uani 1 1 d D . . . .
O1 O 0.1743(2) 0.4515(2) 0.44986(15) 0.0162(8) Uani 1 1 d . . . . .
O2 O 0.1814(2) 0.5157(2) 0.34355(15) 0.0163(8) Uani 1 1 d . . . . .
O3 O 0.1500(2) 0.5016(2) 0.58270(15) 0.0167(8) Uani 1 1 d . . . . .
O4 O 0.0295(2) 0.4410(2) 0.63032(15) 0.0164(8) Uani 1 1 d . . . . .
O5 O 0.2228(2) 0.5928(2) 0.46651(15) 0.0210(8) Uani 1 1 d . . . . .
O6 O 0.0383(2) 0.6758(2) 0.29728(15) 0.0198(8) Uani 1 1 d . . . . .
O7 O 0.0424(3) 0.7666(3) 0.47363(19) 0.0353(10) Uani 1 1 d . . . . .
O8 O -0.0879(4) 0.7792(3) 0.4225(2) 0.0677(15) Uani 1 1 d . . . . .
O9 O -0.1086(4) 0.8787(3) 0.4913(3) 0.0854(19) Uani 1 1 d . . . . .
O10 O -0.0154(2) 0.6055(2) 0.51621(15) 0.0203(8) Uani 1 1 d . . . . .
H10B H -0.0748 0.6034 0.5132 0.024 Uiso 1 1 d R U . . .
H10A H -0.0217 0.6458 0.5413 0.024 Uiso 1 1 d R U . . .
O11 O 0.3443(2) 1.0003(2) 0.06157(14) 0.0150(8) Uani 1 1 d . . . . .
O12 O 0.3716(2) 0.9515(2) 0.16950(15) 0.0145(7) Uani 1 1 d . . . . .
O13 O 0.3782(2) 0.9278(2) -0.06208(15) 0.0152(8) Uani 1 1 d . . . . .
O14 O 0.4411(2) 1.0300(2) -0.12575(14) 0.0141(8) Uani 1 1 d . . . . .
O15 O 0.3722(2) 0.8223(2) 0.06343(15) 0.0188(8) Uani 1 1 d . . . . .
O16 O 0.5548(2) 0.8356(2) 0.21284(14) 0.0153(7) Uani 1 1 d . . . . .
O17 O 0.5935(3) 0.6977(3) 0.04981(18) 0.0354(10) Uani 1 1 d . . . . .
O18 O 0.6965(3) 0.7418(3) 0.09139(18) 0.0394(11) Uani 1 1 d . . . . .
O19 O 0.7630(3) 0.6252(3) 0.0325(2) 0.0497(12) Uani 1 1 d . . . . .
O20 O 0.5578(2) 0.8886(2) -0.00824(14) 0.0178(8) Uani 1 1 d . . . . .
H20B H 0.5794 0.8422 -0.0303 0.021 Uiso 1 1 d R U . . .
H20A H 0.6031 0.9128 -0.0117 0.021 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.333(6) . ?
C1 C2 1.367(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.354(6) . ?
C5 C6 1.535(6) . ?
C6 O2 1.397(6) . ?
C6 O1 1.417(5) . ?
C6 C7 1.525(6) . ?
C6 Gd1 3.027(5) . ?
C7 N2 1.342(6) . ?
C7 C8 1.384(7) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(7) . ?
C10 H10 0.9500 . ?
C11 N2 1.348(5) . ?
C11 H11 0.9500 . ?
C12 N3 1.341(6) . ?
C12 C13 1.364(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9500 . ?
C16 N3 1.346(6) . ?
C16 C17 1.531(6) . ?
C17 O3 1.387(5) . ?
C17 O4 1.408(5) . ?
C17 C18 1.536(6) . ?
C18 N4 1.344(6) . ?
C18 C19 1.390(6) . ?
C19 C20 1.381(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.357(6) . ?
C21 H21 0.9500 . ?
C22 N4 1.378(6) . ?
C22 H22 0.9500 . ?
C23 N5 1.341(6) . ?
C23 C24 1.375(6) . ?
C23 C28 1.505(7) . ?
C24 C25 1.391(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 N5 1.346(6) . ?
C27 C29 1.497(6) . ?
C28 O5 1.421(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O6 1.409(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.358(7) . ?
C30 N7 1.362(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(6) . ?
C33 H33 0.9500 . ?
C34 N7 1.346(5) . ?
C34 C35 1.532(6) . ?
C35 O12 1.394(6) . ?
C35 O11 1.417(5) . ?
C35 C36 1.532(6) . ?
C35 Gd2 3.059(5) . ?
C36 N8 1.351(6) . ?
C36 C37 1.379(7) . ?
C37 C38 1.381(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(7) . ?
C39 H39 0.9500 . ?
C40 N8 1.350(5) . ?
C40 H40 0.9500 . ?
C41 N9 1.345(6) . ?
C41 C42 1.371(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(7) . ?
C44 H44 0.9500 . ?
C45 N9 1.337(5) . ?
C45 C46 1.540(6) . ?
C46 O13 1.390(6) . ?
C46 O14 1.404(5) . ?
C46 C47 1.536(6) . ?
C47 N10 1.332(5) . ?
C47 C48 1.403(6) . ?
C48 C49 1.388(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(6) . ?
C50 H50 0.9500 . ?
C51 N10 1.360(5) . ?
C51 H51 0.9500 . ?
C52 N11 1.350(5) . ?
C52 C53 1.379(7) . ?
C52 C57 1.509(7) . ?
C53 C54 1.376(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(7) . ?
C55 H55 0.9500 . ?
C56 N11 1.342(6) . ?
C56 C58 1.527(6) . ?
C57 O15 1.419(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O16 1.416(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.525(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N13 1.070(6) . ?
Cl1 Fe1 2.3325(13) . ?
Cl2 Fe2 2.2968(14) . ?
Cl3 Fe3 2.3414(12) . ?
Cl4 Fe4 2.2949(14) . ?
Fe1 O3 1.946(3) . ?
Fe1 O5 1.964(3) . ?
Fe1 O1 2.038(3) . ?
Fe1 N1 2.178(4) . ?
Fe1 N3 2.182(4) . ?
Fe2 O2 1.951(3) . ?
Fe2 O6 1.972(3) . ?
Fe2 O4 2.044(3) 2_566 ?
Fe2 N4 2.139(4) 2_566 ?
Fe2 N2 2.202(4) . ?
Fe3 O13 1.940(3) . ?
Fe3 O15 1.957(3) . ?
Fe3 O11 2.034(3) . ?
Fe3 N7 2.192(4) . ?
Fe3 N9 2.206(4) . ?
Fe4 O12 1.961(3) . ?
Fe4 O16 1.967(3) . ?
Fe4 O14 2.046(3) 2_675 ?
Fe4 N10 2.136(3) 2_675 ?
Fe4 N8 2.222(4) . ?
Gd1 O5 2.345(3) . ?
Gd1 O10 2.357(3) . ?
Gd1 O4 2.390(3) 2_566 ?
Gd1 O2 2.388(3) . ?
Gd1 N5 2.454(4) . ?
Gd1 O6 2.459(3) . ?
Gd1 O8 2.497(4) . ?
Gd1 O7 2.540(3) . ?
Gd1 O1 2.601(3) . ?
Gd1 N6 2.933(5) . ?
Gd2 O20 2.349(3) . ?
Gd2 O15 2.351(3) . ?
Gd2 O14 2.396(3) 2_675 ?
Gd2 O12 2.403(3) . ?
Gd2 O16 2.444(3) . ?
Gd2 N11 2.449(4) . ?
Gd2 O18 2.478(4) . ?
Gd2 O17 2.537(3) . ?
Gd2 O11 2.631(3) . ?
Gd2 N12 2.929(5) . ?
N4 Fe2 2.139(4) 2_566 ?
N6 O9 1.231(6) . ?
N6 O7 1.234(6) . ?
N6 O8 1.276(5) . ?
N10 Fe4 2.136(3) 2_675 ?
N12 O19 1.228(5) . ?
N12 O17 1.257(5) . ?
N12 O18 1.262(5) . ?
O4 Fe2 2.044(3) 2_566 ?
O4 Gd1 2.390(3) 2_566 ?
O10 H10B 0.8500 . ?
O10 H10A 0.8499 . ?
O14 Fe4 2.046(3) 2_675 ?
O14 Gd2 2.396(3) 2_675 ?
O20 H20B 0.8499 . ?
O20 H20A 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.3(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.4(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.2(5) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 C6 116.6(4) . . ?
C4 C5 C6 121.3(5) . . ?
O2 C6 O1 109.4(4) . . ?
O2 C6 C7 109.1(4) . . ?
O1 C6 C7 111.1(4) . . ?
O2 C6 C5 108.1(4) . . ?
O1 C6 C5 110.0(4) . . ?
C7 C6 C5 109.2(4) . . ?
O2 C6 Gd1 50.24(19) . . ?
O1 C6 Gd1 59.1(2) . . ?
C7 C6 Gd1 126.1(3) . . ?
C5 C6 Gd1 124.2(3) . . ?
N2 C7 C8 121.8(4) . . ?
N2 C7 C6 115.3(4) . . ?
C8 C7 C6 122.9(5) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 117.8(5) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N2 C11 C10 122.1(5) . . ?
N2 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N3 C12 C13 124.0(5) . . ?
N3 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 118.2(5) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N3 C16 C15 122.3(5) . . ?
N3 C16 C17 115.4(4) . . ?
C15 C16 C17 122.3(4) . . ?
O3 C17 O4 111.2(4) . . ?
O3 C17 C16 109.9(4) . . ?
O4 C17 C16 109.5(3) . . ?
O3 C17 C18 109.8(4) . . ?
O4 C17 C18 108.5(4) . . ?
C16 C17 C18 108.0(4) . . ?
N4 C18 C19 122.1(4) . . ?
N4 C18 C17 116.5(4) . . ?
C19 C18 C17 121.3(4) . . ?
C20 C19 C18 118.9(5) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 118.0(5) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 N4 123.6(5) . . ?
C21 C22 H22 118.2 . . ?
N4 C22 H22 118.2 . . ?
N5 C23 C24 121.1(5) . . ?
N5 C23 C28 117.1(4) . . ?
C24 C23 C28 121.8(4) . . ?
C23 C24 C25 119.0(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N5 C27 C26 120.4(5) . . ?
N5 C27 C29 117.8(4) . . ?
C26 C27 C29 121.8(5) . . ?
O5 C28 C23 112.2(4) . . ?
O5 C28 H28A 109.2 . . ?
C23 C28 H28A 109.2 . . ?
O5 C28 H28B 109.2 . . ?
C23 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O6 C29 C27 112.7(4) . . ?
O6 C29 H29A 109.1 . . ?
C27 C29 H29A 109.1 . . ?
O6 C29 H29B 109.1 . . ?
C27 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 N7 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
N7 C30 H30 118.8 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 118.7(5) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
N7 C34 C33 122.0(4) . . ?
N7 C34 C35 116.4(4) . . ?
C33 C34 C35 121.6(4) . . ?
O12 C35 O11 108.7(4) . . ?
O12 C35 C34 107.5(4) . . ?
O11 C35 C34 110.5(3) . . ?
O12 C35 C36 110.0(4) . . ?
O11 C35 C36 111.1(4) . . ?
C34 C35 C36 108.8(4) . . ?
O12 C35 Gd2 49.6(2) . . ?
O11 C35 Gd2 59.1(2) . . ?
C34 C35 Gd2 124.8(3) . . ?
C36 C35 Gd2 125.8(3) . . ?
N8 C36 C37 122.7(4) . . ?
N8 C36 C35 114.3(4) . . ?
C37 C36 C35 123.0(4) . . ?
C38 C37 C36 118.9(5) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C39 C38 C37 119.1(5) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
N8 C40 C39 122.9(5) . . ?
N8 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
N9 C41 C42 122.7(5) . . ?
N9 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C43 118.2(5) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 H42 120.9 . . ?
C42 C43 C44 120.1(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 118.3(5) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N9 C45 C44 121.8(4) . . ?
N9 C45 C46 116.2(4) . . ?
C44 C45 C46 121.9(4) . . ?
O13 C46 O14 111.4(4) . . ?
O13 C46 C47 109.8(4) . . ?
O14 C46 C47 108.2(4) . . ?
O13 C46 C45 109.4(4) . . ?
O14 C46 C45 110.6(3) . . ?
C47 C46 C45 107.3(4) . . ?
N10 C47 C48 121.6(4) . . ?
N10 C47 C46 117.7(4) . . ?
C48 C47 C46 120.7(4) . . ?
C49 C48 C47 118.5(4) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C48 C49 C50 119.8(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 118.7(4) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
N10 C51 C50 121.9(4) . . ?
N10 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
N11 C52 C53 121.0(5) . . ?
N11 C52 C57 116.4(4) . . ?
C53 C52 C57 122.6(4) . . ?
C54 C53 C52 119.0(5) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 C55 120.0(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 118.1(5) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
N11 C56 C55 122.0(4) . . ?
N11 C56 C58 116.1(4) . . ?
C55 C56 C58 121.9(5) . . ?
O15 C57 C52 112.3(3) . . ?
O15 C57 H57A 109.1 . . ?
C52 C57 H57A 109.1 . . ?
O15 C57 H57B 109.1 . . ?
C52 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
O16 C58 C56 113.1(4) . . ?
O16 C58 H58A 109.0 . . ?
C56 C58 H58A 109.0 . . ?
O16 C58 H58B 109.0 . . ?
C56 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 H59A 107.0 . . ?
C60 C59 H59B 110.9 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 110.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N13 C60 C59 169.0(12) . . ?
O3 Fe1 O5 96.20(13) . . ?
O3 Fe1 O1 94.61(12) . . ?
O5 Fe1 O1 82.81(12) . . ?
O3 Fe1 N1 165.17(13) . . ?
O5 Fe1 N1 94.94(15) . . ?
O1 Fe1 N1 77.09(13) . . ?
O3 Fe1 N3 77.24(14) . . ?
O5 Fe1 N3 171.48(14) . . ?
O1 Fe1 N3 92.22(13) . . ?
N1 Fe1 N3 90.67(15) . . ?
O3 Fe1 Cl1 99.43(9) . . ?
O5 Fe1 Cl1 95.26(9) . . ?
O1 Fe1 Cl1 165.95(9) . . ?
N1 Fe1 Cl1 89.25(11) . . ?
N3 Fe1 Cl1 91.22(11) . . ?
O2 Fe2 O6 83.91(13) . . ?
O2 Fe2 O4 86.39(12) . 2_566 ?
O6 Fe2 O4 80.75(12) . 2_566 ?
O2 Fe2 N4 158.11(15) . 2_566 ?
O6 Fe2 N4 107.00(14) . 2_566 ?
O4 Fe2 N4 77.03(13) 2_566 2_566 ?
O2 Fe2 N2 75.99(14) . . ?
O6 Fe2 N2 157.12(14) . . ?
O4 Fe2 N2 87.11(13) 2_566 . ?
N4 Fe2 N2 88.86(15) 2_566 . ?
O2 Fe2 Cl2 103.73(10) . . ?
O6 Fe2 Cl2 98.87(10) . . ?
O4 Fe2 Cl2 169.80(10) 2_566 . ?
N4 Fe2 Cl2 93.45(11) 2_566 . ?
N2 Fe2 Cl2 96.45(10) . . ?
O13 Fe3 O15 95.57(14) . . ?
O13 Fe3 O11 92.81(11) . . ?
O15 Fe3 O11 83.55(12) . . ?
O13 Fe3 N7 164.31(14) . . ?
O15 Fe3 N7 95.24(15) . . ?
O11 Fe3 N7 77.14(12) . . ?
O13 Fe3 N9 77.20(14) . . ?
O15 Fe3 N9 171.29(13) . . ?
O11 Fe3 N9 91.87(13) . . ?
N7 Fe3 N9 90.94(16) . . ?
O13 Fe3 Cl3 101.18(9) . . ?
O15 Fe3 Cl3 95.42(9) . . ?
O11 Fe3 Cl3 166.01(9) . . ?
N7 Fe3 Cl3 89.09(10) . . ?
N9 Fe3 Cl3 90.81(10) . . ?
O12 Fe4 O16 83.95(12) . . ?
O12 Fe4 O14 87.45(12) . 2_675 ?
O16 Fe4 O14 80.12(12) . 2_675 ?
O12 Fe4 N10 157.43(15) . 2_675 ?
O16 Fe4 N10 108.90(14) . 2_675 ?
O14 Fe4 N10 77.01(12) 2_675 2_675 ?
O12 Fe4 N8 75.55(13) . . ?
O16 Fe4 N8 157.00(13) . . ?
O14 Fe4 N8 88.55(13) 2_675 . ?
N10 Fe4 N8 87.65(14) 2_675 . ?
O12 Fe4 Cl4 101.66(9) . . ?
O16 Fe4 Cl4 100.57(10) . . ?
O14 Fe4 Cl4 170.90(9) 2_675 . ?
N10 Fe4 Cl4 94.28(11) 2_675 . ?
N8 Fe4 Cl4 93.77(10) . . ?
O5 Gd1 O10 88.63(11) . . ?
O5 Gd1 O4 142.96(11) . 2_566 ?
O10 Gd1 O4 87.53(10) . 2_566 ?
O5 Gd1 O2 84.75(10) . . ?
O10 Gd1 O2 129.52(11) . . ?
O4 Gd1 O2 69.82(10) 2_566 . ?
O5 Gd1 N5 67.15(13) . . ?
O10 Gd1 N5 143.17(11) . . ?
O4 Gd1 N5 128.59(12) 2_566 . ?
O2 Gd1 N5 77.47(11) . . ?
O5 Gd1 O6 128.37(10) . . ?
O10 Gd1 O6 142.92(10) . . ?
O4 Gd1 O6 64.87(10) 2_566 . ?
O2 Gd1 O6 65.48(11) . . ?
N5 Gd1 O6 65.83(12) . . ?
O5 Gd1 O8 121.96(12) . . ?
O10 Gd1 O8 75.74(14) . . ?
O4 Gd1 O8 92.61(12) 2_566 . ?
O2 Gd1 O8 146.22(13) . . ?
N5 Gd1 O8 93.44(15) . . ?
O6 Gd1 O8 81.04(13) . . ?
O5 Gd1 O7 71.85(12) . . ?
O10 Gd1 O7 73.70(11) . . ?
O4 Gd1 O7 140.98(11) 2_566 . ?
O2 Gd1 O7 147.28(10) . . ?
N5 Gd1 O7 72.56(12) . . ?
O6 Gd1 O7 111.95(12) . . ?
O8 Gd1 O7 50.12(12) . . ?
O5 Gd1 O1 64.48(10) . . ?
O10 Gd1 O1 77.52(10) . . ?
O4 Gd1 O1 78.74(10) 2_566 . ?
O2 Gd1 O1 54.60(10) . . ?
N5 Gd1 O1 112.68(12) . . ?
O6 Gd1 O1 117.47(9) . . ?
O8 Gd1 O1 152.21(13) . . ?
O7 Gd1 O1 127.52(12) . . ?
O5 Gd1 N6 96.42(13) . . ?
O10 Gd1 N6 70.54(13) . . ?
O4 Gd1 N6 116.76(13) 2_566 . ?
O2 Gd1 N6 159.94(13) . . ?
N5 Gd1 N6 84.51(14) . . ?
O6 Gd1 N6 99.15(13) . . ?
O8 Gd1 N6 25.61(12) . . ?
O7 Gd1 N6 24.76(12) . . ?
O1 Gd1 N6 143.19(12) . . ?
O5 Gd1 C6 73.17(11) . . ?
O10 Gd1 C6 104.21(12) . . ?
O4 Gd1 C6 72.16(11) 2_566 . ?
O2 Gd1 C6 26.73(12) . . ?
N5 Gd1 C6 95.11(13) . . ?
O6 Gd1 C6 90.93(12) . . ?
O8 Gd1 C6 164.70(12) . . ?
O7 Gd1 C6 144.99(13) . . ?
O1 Gd1 C6 27.87(11) . . ?
N6 Gd1 C6 168.71(14) . . ?
O20 Gd2 O15 88.63(10) . . ?
O20 Gd2 O14 86.11(10) . 2_675 ?
O15 Gd2 O14 144.25(11) . 2_675 ?
O20 Gd2 O12 127.03(11) . . ?
O15 Gd2 O12 85.00(10) . . ?
O14 Gd2 O12 70.50(9) 2_675 . ?
O20 Gd2 O16 142.97(9) . . ?
O15 Gd2 O16 128.40(10) . . ?
O14 Gd2 O16 64.49(10) 2_675 . ?
O12 Gd2 O16 65.62(10) . . ?
O20 Gd2 N11 143.62(10) . . ?
O15 Gd2 N11 67.28(12) . . ?
O14 Gd2 N11 129.39(11) 2_675 . ?
O12 Gd2 N11 79.43(11) . . ?
O16 Gd2 N11 66.28(11) . . ?
O20 Gd2 O18 77.96(12) . . ?
O15 Gd2 O18 123.20(11) . . ?
O14 Gd2 O18 90.13(11) 2_675 . ?
O12 Gd2 O18 145.15(11) . . ?
O16 Gd2 O18 80.02(11) . . ?
N11 Gd2 O18 92.46(13) . . ?
O20 Gd2 O17 73.37(11) . . ?
O15 Gd2 O17 72.84(11) . . ?
O14 Gd2 O17 137.98(11) 2_675 . ?
O12 Gd2 O17 150.07(10) . . ?
O16 Gd2 O17 113.21(12) . . ?
N11 Gd2 O17 73.62(12) . . ?
O18 Gd2 O17 50.38(11) . . ?
O20 Gd2 O11 76.32(10) . . ?
O15 Gd2 O11 64.24(10) . . ?
O14 Gd2 O11 80.18(9) 2_675 . ?
O12 Gd2 O11 53.74(10) . . ?
O16 Gd2 O11 117.05(9) . . ?
N11 Gd2 O11 113.17(11) . . ?
O18 Gd2 O11 153.03(11) . . ?
O17 Gd2 O11 127.25(11) . . ?
O20 Gd2 N12 71.83(12) . . ?
O15 Gd2 N12 98.11(12) . . ?
O14 Gd2 N12 113.59(11) 2_675 . ?
O12 Gd2 N12 161.08(12) . . ?
O16 Gd2 N12 98.70(11) . . ?
N11 Gd2 N12 84.56(13) . . ?
O18 Gd2 N12 25.27(10) . . ?
O17 Gd2 N12 25.31(10) . . ?
O11 Gd2 N12 143.92(10) . . ?
O20 Gd2 C35 102.33(12) . . ?
O15 Gd2 C35 73.63(11) . . ?
O14 Gd2 C35 73.05(10) 2_675 . ?
O12 Gd2 C35 26.21(11) . . ?
O16 Gd2 C35 90.60(11) . . ?
N11 Gd2 C35 96.65(12) . . ?
O18 Gd2 C35 163.06(11) . . ?
O17 Gd2 C35 146.28(12) . . ?
O11 Gd2 C35 27.53(10) . . ?
N12 Gd2 C35 170.26(12) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Fe1 128.1(3) . . ?
C5 N1 Fe1 113.8(3) . . ?
C7 N2 C11 118.3(5) . . ?
C7 N2 Fe2 113.5(3) . . ?
C11 N2 Fe2 128.0(4) . . ?
C12 N3 C16 117.4(5) . . ?
C12 N3 Fe1 128.7(3) . . ?
C16 N3 Fe1 113.8(3) . . ?
C18 N4 C22 117.3(4) . . ?
C18 N4 Fe2 115.1(3) . 2_566 ?
C22 N4 Fe2 126.7(3) . 2_566 ?
C23 N5 C27 121.2(4) . . ?
C23 N5 Gd1 117.5(3) . . ?
C27 N5 Gd1 120.3(3) . . ?
O9 N6 O7 122.2(5) . . ?
O9 N6 O8 121.4(6) . . ?
O7 N6 O8 116.4(5) . . ?
O9 N6 Gd1 170.1(5) . . ?
O7 N6 Gd1 59.5(3) . . ?
O8 N6 Gd1 57.7(3) . . ?
C34 N7 C30 117.5(4) . . ?
C34 N7 Fe3 114.1(3) . . ?
C30 N7 Fe3 128.1(3) . . ?
C36 N8 C40 117.3(4) . . ?
C36 N8 Fe4 113.8(3) . . ?
C40 N8 Fe4 128.6(3) . . ?
C45 N9 C41 118.8(5) . . ?
C45 N9 Fe3 113.0(3) . . ?
C41 N9 Fe3 128.2(4) . . ?
C47 N10 C51 119.5(4) . . ?
C47 N10 Fe4 115.3(3) . 2_675 ?
C51 N10 Fe4 124.9(3) . 2_675 ?
C56 N11 C52 119.8(4) . . ?
C56 N11 Gd2 121.5(3) . . ?
C52 N11 Gd2 118.4(3) . . ?
O19 N12 O17 122.1(4) . . ?
O19 N12 O18 122.0(5) . . ?
O17 N12 O18 115.9(4) . . ?
O19 N12 Gd2 171.9(4) . . ?
O17 N12 Gd2 59.6(2) . . ?
O18 N12 Gd2 56.9(2) . . ?
C6 O1 Fe1 119.0(2) . . ?
C6 O1 Gd1 93.0(3) . . ?
Fe1 O1 Gd1 97.62(11) . . ?
C6 O2 Fe2 122.4(3) . . ?
C6 O2 Gd1 103.0(2) . . ?
Fe2 O2 Gd1 91.69(12) . . ?
C17 O3 Fe1 123.6(3) . . ?
C17 O4 Fe2 121.0(3) . 2_566 ?
C17 O4 Gd1 142.3(3) . 2_566 ?
Fe2 O4 Gd1 89.39(10) 2_566 2_566 ?
C28 O5 Fe1 129.6(3) . . ?
C28 O5 Gd1 120.8(3) . . ?
Fe1 O5 Gd1 108.79(12) . . ?
C29 O6 Fe2 130.1(3) . . ?
C29 O6 Gd1 120.6(3) . . ?
Fe2 O6 Gd1 89.12(12) . . ?
N6 O7 Gd1 95.7(3) . . ?
N6 O8 Gd1 96.6(3) . . ?
Gd1 O10 H10B 112.7 . . ?
Gd1 O10 H10A 112.8 . . ?
H10B O10 H10A 110.4 . . ?
C35 O11 Fe3 119.0(2) . . ?
C35 O11 Gd2 93.3(3) . . ?
Fe3 O11 Gd2 97.50(11) . . ?
C35 O12 Fe4 122.6(2) . . ?
C35 O12 Gd2 104.2(2) . . ?
Fe4 O12 Gd2 90.90(11) . . ?
C46 O13 Fe3 124.1(3) . . ?
C46 O14 Fe4 121.3(2) . 2_675 ?
C46 O14 Gd2 143.6(2) . 2_675 ?
Fe4 O14 Gd2 89.07(10) 2_675 2_675 ?
C57 O15 Fe3 129.8(3) . . ?
C57 O15 Gd2 119.8(3) . . ?
Fe3 O15 Gd2 109.65(13) . . ?
C58 O16 Fe4 132.0(3) . . ?
C58 O16 Gd2 120.2(2) . . ?
Fe4 O16 Gd2 89.56(12) . . ?
N12 O17 Gd2 95.0(3) . . ?
N12 O18 Gd2 97.8(3) . . ?
Gd2 O20 H20B 112.6 . . ?
Gd2 O20 H20A 112.7 . . ?
H20B O20 H20A 110.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.5(9) . . . . ?
C1 C2 C3 C4 -3.8(9) . . . . ?
C2 C3 C4 C5 2.4(8) . . . . ?
C3 C4 C5 N1 0.5(8) . . . . ?
C3 C4 C5 C6 178.4(5) . . . . ?
N1 C5 C6 O2 113.9(5) . . . . ?
C4 C5 C6 O2 -64.1(6) . . . . ?
N1 C5 C6 O1 -5.4(6) . . . . ?
C4 C5 C6 O1 176.6(4) . . . . ?
N1 C5 C6 C7 -127.5(4) . . . . ?
C4 C5 C6 C7 54.4(6) . . . . ?
N1 C5 C6 Gd1 60.2(6) . . . . ?
C4 C5 C6 Gd1 -117.8(4) . . . . ?
O2 C6 C7 N2 -8.3(5) . . . . ?
O1 C6 C7 N2 112.4(5) . . . . ?
C5 C6 C7 N2 -126.2(4) . . . . ?
Gd1 C6 C7 N2 45.9(5) . . . . ?
O2 C6 C7 C8 171.5(4) . . . . ?
O1 C6 C7 C8 -67.9(6) . . . . ?
C5 C6 C7 C8 53.6(6) . . . . ?
Gd1 C6 C7 C8 -134.4(4) . . . . ?
N2 C7 C8 C9 0.7(7) . . . . ?
C6 C7 C8 C9 -179.0(4) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C9 C10 C11 N2 -0.4(8) . . . . ?
N3 C12 C13 C14 0.4(8) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C14 C15 C16 N3 -0.6(7) . . . . ?
C14 C15 C16 C17 179.8(4) . . . . ?
N3 C16 C17 O3 0.5(5) . . . . ?
C15 C16 C17 O3 -179.9(4) . . . . ?
N3 C16 C17 O4 122.9(4) . . . . ?
C15 C16 C17 O4 -57.5(6) . . . . ?
N3 C16 C17 C18 -119.2(4) . . . . ?
C15 C16 C17 C18 60.4(6) . . . . ?
O3 C17 C18 N4 136.3(4) . . . . ?
O4 C17 C18 N4 14.6(6) . . . . ?
C16 C17 C18 N4 -103.9(5) . . . . ?
O3 C17 C18 C19 -46.5(6) . . . . ?
O4 C17 C18 C19 -168.2(4) . . . . ?
C16 C17 C18 C19 73.3(5) . . . . ?
N4 C18 C19 C20 1.0(8) . . . . ?
C17 C18 C19 C20 -176.0(5) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 C22 -0.7(8) . . . . ?
C20 C21 C22 N4 -0.1(9) . . . . ?
N5 C23 C24 C25 -0.8(8) . . . . ?
C28 C23 C24 C25 176.8(5) . . . . ?
C23 C24 C25 C26 -2.7(8) . . . . ?
C24 C25 C26 C27 4.2(8) . . . . ?
C25 C26 C27 N5 -2.1(8) . . . . ?
C25 C26 C27 C29 178.1(5) . . . . ?
N5 C23 C28 O5 0.6(6) . . . . ?
C24 C23 C28 O5 -177.1(4) . . . . ?
N5 C27 C29 O6 0.1(7) . . . . ?
C26 C27 C29 O6 179.9(5) . . . . ?
N7 C30 C31 C32 -0.3(10) . . . . ?
C30 C31 C32 C33 -0.3(10) . . . . ?
C31 C32 C33 C34 0.8(9) . . . . ?
C32 C33 C34 N7 -0.6(9) . . . . ?
C32 C33 C34 C35 -177.6(5) . . . . ?
N7 C34 C35 O12 -108.8(5) . . . . ?
C33 C34 C35 O12 68.4(6) . . . . ?
N7 C34 C35 O11 9.8(6) . . . . ?
C33 C34 C35 O11 -173.0(5) . . . . ?
N7 C34 C35 C36 132.1(4) . . . . ?
C33 C34 C35 C36 -50.7(6) . . . . ?
N7 C34 C35 Gd2 -56.2(6) . . . . ?
C33 C34 C35 Gd2 121.0(5) . . . . ?
O12 C35 C36 N8 6.4(5) . . . . ?
O11 C35 C36 N8 -114.1(4) . . . . ?
C34 C35 C36 N8 124.0(4) . . . . ?
Gd2 C35 C36 N8 -47.6(5) . . . . ?
O12 C35 C36 C37 -172.8(4) . . . . ?
O11 C35 C36 C37 66.7(6) . . . . ?
C34 C35 C36 C37 -55.2(6) . . . . ?
Gd2 C35 C36 C37 133.2(4) . . . . ?
N8 C36 C37 C38 -1.7(7) . . . . ?
C35 C36 C37 C38 177.5(4) . . . . ?
C36 C37 C38 C39 1.0(7) . . . . ?
C37 C38 C39 C40 -0.3(8) . . . . ?
C38 C39 C40 N8 0.0(8) . . . . ?
N9 C41 C42 C43 -0.1(7) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C45 0.0(7) . . . . ?
C43 C44 C45 N9 0.1(7) . . . . ?
C43 C44 C45 C46 176.0(4) . . . . ?
N9 C45 C46 O13 -0.9(5) . . . . ?
C44 C45 C46 O13 -177.1(4) . . . . ?
N9 C45 C46 O14 -124.0(4) . . . . ?
C44 C45 C46 O14 59.8(5) . . . . ?
N9 C45 C46 C47 118.2(4) . . . . ?
C44 C45 C46 C47 -58.0(5) . . . . ?
O13 C46 C47 N10 -130.0(4) . . . . ?
O14 C46 C47 N10 -8.3(6) . . . . ?
C45 C46 C47 N10 111.2(5) . . . . ?
O13 C46 C47 C48 50.7(6) . . . . ?
O14 C46 C47 C48 172.4(4) . . . . ?
C45 C46 C47 C48 -68.2(6) . . . . ?
N10 C47 C48 C49 -2.5(8) . . . . ?
C46 C47 C48 C49 176.8(5) . . . . ?
C47 C48 C49 C50 1.3(8) . . . . ?
C48 C49 C50 C51 0.9(8) . . . . ?
C49 C50 C51 N10 -2.1(8) . . . . ?
N11 C52 C53 C54 -1.7(8) . . . . ?
C57 C52 C53 C54 179.7(5) . . . . ?
C52 C53 C54 C55 2.9(9) . . . . ?
C53 C54 C55 C56 -1.3(9) . . . . ?
C54 C55 C56 N11 -1.7(8) . . . . ?
C54 C55 C56 C58 176.0(5) . . . . ?
N11 C52 C57 O15 -10.7(6) . . . . ?
C53 C52 C57 O15 168.0(5) . . . . ?
N11 C56 C58 O16 2.8(6) . . . . ?
C55 C56 C58 O16 -175.0(5) . . . . ?
C2 C1 N1 C5 0.5(8) . . . . ?
C2 C1 N1 Fe1 -169.8(4) . . . . ?
C4 C5 N1 C1 -1.9(7) . . . . ?
C6 C5 N1 C1 -179.9(5) . . . . ?
C4 C5 N1 Fe1 169.7(4) . . . . ?
C6 C5 N1 Fe1 -8.3(5) . . . . ?
C8 C7 N2 C11 -0.1(7) . . . . ?
C6 C7 N2 C11 179.6(4) . . . . ?
C8 C7 N2 Fe2 175.2(4) . . . . ?
C6 C7 N2 Fe2 -5.1(5) . . . . ?
C10 C11 N2 C7 0.0(7) . . . . ?
C10 C11 N2 Fe2 -174.5(4) . . . . ?
C13 C12 N3 C16 -0.6(8) . . . . ?
C13 C12 N3 Fe1 179.7(4) . . . . ?
C15 C16 N3 C12 0.7(7) . . . . ?
C17 C16 N3 C12 -179.7(4) . . . . ?
C15 C16 N3 Fe1 -179.6(4) . . . . ?
C17 C16 N3 Fe1 0.0(5) . . . . ?
C19 C18 N4 C22 -1.8(7) . . . . ?
C17 C18 N4 C22 175.4(4) . . . . ?
C19 C18 N4 Fe2 167.8(4) . . . 2_566 ?
C17 C18 N4 Fe2 -15.0(5) . . . 2_566 ?
C21 C22 N4 C18 1.3(8) . . . . ?
C21 C22 N4 Fe2 -166.9(4) . . . 2_566 ?
C24 C23 N5 C27 2.9(7) . . . . ?
C28 C23 N5 C27 -174.8(5) . . . . ?
C24 C23 N5 Gd1 -165.8(4) . . . . ?
C28 C23 N5 Gd1 16.6(6) . . . . ?
C26 C27 N5 C23 -1.4(7) . . . . ?
C29 C27 N5 C23 178.3(4) . . . . ?
C26 C27 N5 Gd1 167.0(4) . . . . ?
C29 C27 N5 Gd1 -13.3(6) . . . . ?
C33 C34 N7 C30 -0.1(8) . . . . ?
C35 C34 N7 C30 177.1(5) . . . . ?
C33 C34 N7 Fe3 -174.9(4) . . . . ?
C35 C34 N7 Fe3 2.3(6) . . . . ?
C31 C30 N7 C34 0.5(8) . . . . ?
C31 C30 N7 Fe3 174.5(5) . . . . ?
C37 C36 N8 C40 1.4(7) . . . . ?
C35 C36 N8 C40 -177.8(4) . . . . ?
C37 C36 N8 Fe4 -173.8(4) . . . . ?
C35 C36 N8 Fe4 7.0(5) . . . . ?
C39 C40 N8 C36 -0.6(7) . . . . ?
C39 C40 N8 Fe4 173.8(4) . . . . ?
C44 C45 N9 C41 -0.1(6) . . . . ?
C46 C45 N9 C41 -176.3(4) . . . . ?
C44 C45 N9 Fe3 177.5(3) . . . . ?
C46 C45 N9 Fe3 1.4(4) . . . . ?
C42 C41 N9 C45 0.2(7) . . . . ?
C42 C41 N9 Fe3 -177.1(3) . . . . ?
C48 C47 N10 C51 1.4(7) . . . . ?
C46 C47 N10 C51 -177.9(4) . . . . ?
C48 C47 N10 Fe4 -172.4(4) . . . 2_675 ?
C46 C47 N10 Fe4 8.3(5) . . . 2_675 ?
C50 C51 N10 C47 1.0(7) . . . . ?
C50 C51 N10 Fe4 174.2(4) . . . 2_675 ?
C55 C56 N11 C52 3.0(7) . . . . ?
C58 C56 N11 C52 -174.8(4) . . . . ?
C55 C56 N11 Gd2 -171.5(4) . . . . ?
C58 C56 N11 Gd2 10.7(6) . . . . ?
C53 C52 N11 C56 -1.2(7) . . . . ?
C57 C52 N11 C56 177.4(4) . . . . ?
C53 C52 N11 Gd2 173.4(4) . . . . ?
C57 C52 N11 Gd2 -7.9(6) . . . . ?
O2 C6 O1 Fe1 -100.3(3) . . . . ?
C7 C6 O1 Fe1 139.2(3) . . . . ?
C5 C6 O1 Fe1 18.2(5) . . . . ?
Gd1 C6 O1 Fe1 -100.4(2) . . . . ?
O2 C6 O1 Gd1 0.2(3) . . . . ?
C7 C6 O1 Gd1 -120.3(4) . . . . ?
C5 C6 O1 Gd1 118.7(3) . . . . ?
O1 C6 O2 Fe2 -100.7(3) . . . . ?
C7 C6 O2 Fe2 21.0(5) . . . . ?
C5 C6 O2 Fe2 139.6(3) . . . . ?
Gd1 C6 O2 Fe2 -100.5(3) . . . . ?
O1 C6 O2 Gd1 -0.2(4) . . . . ?
C7 C6 O2 Gd1 121.5(3) . . . . ?
C5 C6 O2 Gd1 -119.9(3) . . . . ?
O4 C17 O3 Fe1 -122.3(3) . . . . ?
C16 C17 O3 Fe1 -0.9(5) . . . . ?
C18 C17 O3 Fe1 117.7(3) . . . . ?
O3 C17 O4 Fe2 -128.5(3) . . . 2_566 ?
C16 C17 O4 Fe2 109.9(3) . . . 2_566 ?
C18 C17 O4 Fe2 -7.7(5) . . . 2_566 ?
O3 C17 O4 Gd1 92.4(5) . . . 2_566 ?
C16 C17 O4 Gd1 -29.2(6) . . . 2_566 ?
C18 C17 O4 Gd1 -146.8(3) . . . 2_566 ?
C23 C28 O5 Fe1 149.2(3) . . . . ?
C23 C28 O5 Gd1 -18.9(5) . . . . ?
C27 C29 O6 Fe2 -105.2(4) . . . . ?
C27 C29 O6 Gd1 13.1(5) . . . . ?
O9 N6 O7 Gd1 168.5(5) . . . . ?
O8 N6 O7 Gd1 -10.2(5) . . . . ?
O9 N6 O8 Gd1 -168.4(5) . . . . ?
O7 N6 O8 Gd1 10.4(6) . . . . ?
O12 C35 O11 Fe3 99.2(3) . . . . ?
C34 C35 O11 Fe3 -18.6(5) . . . . ?
C36 C35 O11 Fe3 -139.6(3) . . . . ?
Gd2 C35 O11 Fe3 100.5(2) . . . . ?
O12 C35 O11 Gd2 -1.3(3) . . . . ?
C34 C35 O11 Gd2 -119.1(3) . . . . ?
C36 C35 O11 Gd2 119.9(3) . . . . ?
O11 C35 O12 Fe4 101.9(3) . . . . ?
C34 C35 O12 Fe4 -138.4(3) . . . . ?
C36 C35 O12 Fe4 -20.0(5) . . . . ?
Gd2 C35 O12 Fe4 100.4(3) . . . . ?
O11 C35 O12 Gd2 1.5(3) . . . . ?
C34 C35 O12 Gd2 121.2(3) . . . . ?
C36 C35 O12 Gd2 -120.5(3) . . . . ?
O14 C46 O13 Fe3 122.6(3) . . . . ?
C47 C46 O13 Fe3 -117.6(3) . . . . ?
C45 C46 O13 Fe3 -0.1(4) . . . . ?
O13 C46 O14 Fe4 125.3(3) . . . 2_675 ?
C47 C46 O14 Fe4 4.5(5) . . . 2_675 ?
C45 C46 O14 Fe4 -112.8(3) . . . 2_675 ?
O13 C46 O14 Gd2 -92.3(5) . . . 2_675 ?
C47 C46 O14 Gd2 146.9(4) . . . 2_675 ?
C45 C46 O14 Gd2 29.6(7) . . . 2_675 ?
C52 C57 O15 Fe3 -143.6(3) . . . . ?
C52 C57 O15 Gd2 25.7(5) . . . . ?
C56 C58 O16 Fe4 106.0(4) . . . . ?
C56 C58 O16 Gd2 -14.9(5) . . . . ?
O19 N12 O17 Gd2 -170.8(5) . . . . ?
O18 N12 O17 Gd2 9.1(5) . . . . ?
O19 N12 O18 Gd2 170.5(4) . . . . ?
O17 N12 O18 Gd2 -9.4(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
O20 H20A O11 0.85 1.92 2.669(4) 146.5 2_675
O10 H10B O1 0.85 1.94 2.690(4) 146.1 2_566

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.122

_vrf_PLAT910_complex_1           
;
PROBLEM:   Missing # of FCF Reflection(s) Below Theta(Min)          22 Note
RESPONSE: Theta min = 2.86 deg. The theta value of the missing reflections 
are less than 2.86 deg. and therefore reflections 
were excluded.                                           
;


####################################################################### 
# 
# 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 1821224'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H59 Cl4 Er2 Fe4 N13 O23'
_chemical_formula_weight         2029.92

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
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'

_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                   13.8617(7)
_cell_length_b                   15.6909(8)
_cell_length_c                   20.7168(9)
_cell_angle_alpha                81.361(2)
_cell_angle_beta                 83.042(2)
_cell_angle_gamma                66.101(2)
_cell_volume                     4063.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             2004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.943
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36264
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             14022
_reflns_number_gt                10024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0352P)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         14022
_refine_ls_number_parameters     956
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9059(5) 0.6690(4) 0.2111(3) 0.0292(16) Uani 1 1 d . . . . .
H1 H 0.9513 0.6470 0.2461 0.035 Uiso 1 1 calc R U . . .
C2 C 0.8733(6) 0.7609(5) 0.1864(4) 0.0381(19) Uani 1 1 d . . . . .
H2 H 0.8952 0.8020 0.2042 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8079(5) 0.7934(5) 0.1354(4) 0.0356(18) Uani 1 1 d . . . . .
H3 H 0.7845 0.8573 0.1174 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7771(5) 0.7333(4) 0.1109(3) 0.0286(16) Uani 1 1 d . . . . .
H4 H 0.7313 0.7549 0.0761 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8134(5) 0.6399(4) 0.1374(3) 0.0205(14) Uani 1 1 d . . . . .
C6 C 0.7819(5) 0.5674(4) 0.1141(3) 0.0199(14) Uani 1 1 d . . . . .
C7 C 0.6609(5) 0.6045(4) 0.1163(3) 0.0206(14) Uani 1 1 d . . . . .
C8 C 0.5981(5) 0.6315(4) 0.1729(3) 0.0302(16) Uani 1 1 d . . . . .
H8 H 0.6297 0.6291 0.2117 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4913(6) 0.6614(5) 0.1730(4) 0.0385(19) Uani 1 1 d . . . . .
H9 H 0.4472 0.6804 0.2115 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4488(5) 0.6634(5) 0.1158(4) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.3744 0.6856 0.1139 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5139(5) 0.6333(5) 0.0620(4) 0.0349(18) Uani 1 1 d . . . . .
H11 H 0.4833 0.6332 0.0234 0.042 Uiso 1 1 calc R U . . .
C12 C 1.0856(6) 0.4682(5) 0.3080(3) 0.0335(17) Uani 1 1 d . . . . .
H12 H 1.0353 0.4643 0.3425 0.040 Uiso 1 1 calc R U . . .
C13 C 1.1697(5) 0.4859(5) 0.3218(3) 0.0327(17) Uani 1 1 d . . . . .
H13 H 1.1780 0.4936 0.3651 0.039 Uiso 1 1 calc R U . . .
C14 C 1.2419(6) 0.4924(5) 0.2713(3) 0.0350(18) Uani 1 1 d . . . . .
H14 H 1.2991 0.5071 0.2793 0.042 Uiso 1 1 calc R U . . .
C15 C 1.2309(5) 0.4775(4) 0.2094(3) 0.0254(15) Uani 1 1 d . . . . .
H15 H 1.2820 0.4790 0.1748 0.030 Uiso 1 1 calc R U . . .
C16 C 1.1451(5) 0.4603(4) 0.1980(3) 0.0200(14) Uani 1 1 d . . . . .
C17 C 1.1306(5) 0.4379(4) 0.1298(3) 0.0203(14) Uani 1 1 d . . . . .
C18 C 1.2116(4) 0.3382(4) 0.1213(3) 0.0150(13) Uani 1 1 d . . . . .
C19 C 1.2129(5) 0.2604(4) 0.1626(3) 0.0244(15) Uani 1 1 d . . . . .
H19 H 1.1623 0.2667 0.1988 0.029 Uiso 1 1 calc R U . . .
C20 C 1.2883(5) 0.1736(4) 0.1510(3) 0.0300(17) Uani 1 1 d . . . . .
H20 H 1.2902 0.1194 0.1792 0.036 Uiso 1 1 calc R U . . .
C21 C 1.3610(5) 0.1657(4) 0.0983(3) 0.0330(18) Uani 1 1 d . . . . .
H21 H 1.4141 0.1065 0.0895 0.040 Uiso 1 1 calc R U . . .
C22 C 1.3543(5) 0.2465(4) 0.0588(3) 0.0297(17) Uani 1 1 d . . . . .
H22 H 1.4035 0.2415 0.0219 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8426(5) 0.2457(4) 0.2035(3) 0.0227(15) Uani 1 1 d . . . . .
C24 C 0.7939(6) 0.1857(4) 0.2302(3) 0.0333(17) Uani 1 1 d . . . . .
H24 H 0.8103 0.1517 0.2722 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7221(6) 0.1761(5) 0.1954(3) 0.0352(18) Uani 1 1 d . . . . .
H25 H 0.6888 0.1345 0.2129 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6977(6) 0.2267(5) 0.1346(3) 0.0339(17) Uani 1 1 d . . . . .
H26 H 0.6476 0.2204 0.1102 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7479(5) 0.2871(4) 0.1096(3) 0.0246(15) Uani 1 1 d . . . . .
C28 C 0.9231(5) 0.2604(4) 0.2387(3) 0.0261(15) Uani 1 1 d . . . . .
H28A H 0.8903 0.2837 0.2813 0.031 Uiso 1 1 calc R U . . .
H28B H 0.9832 0.1996 0.2478 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7214(5) 0.3500(5) 0.0468(3) 0.0294(16) Uani 1 1 d . . . . .
H29A H 0.7376 0.3112 0.0103 0.035 Uiso 1 1 calc R U . . .
H29B H 0.6446 0.3895 0.0486 0.035 Uiso 1 1 calc R U . . .
C30 C 0.9328(5) 0.0198(5) 0.3930(3) 0.0333(17) Uani 1 1 d . . . . .
H30 H 0.9569 0.0431 0.4248 0.040 Uiso 1 1 calc R U . . .
C31 C 0.9962(5) -0.0059(5) 0.3369(4) 0.042(2) Uani 1 1 d . . . . .
H31 H 1.0623 0.0002 0.3299 0.050 Uiso 1 1 calc R U . . .
C32 C 0.9620(5) -0.0408(5) 0.2909(4) 0.0402(19) Uani 1 1 d . . . . .
H32 H 1.0047 -0.0602 0.2521 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8652(5) -0.0470(4) 0.3022(3) 0.0300(16) Uani 1 1 d . . . . .
H33 H 0.8394 -0.0695 0.2709 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8052(4) -0.0199(4) 0.3603(3) 0.0190(14) Uani 1 1 d . . . . .
C35 C 0.6954(5) -0.0215(4) 0.3740(3) 0.0184(14) Uani 1 1 d . . . . .
C36 C 0.7013(5) -0.1176(4) 0.3625(3) 0.0203(14) Uani 1 1 d . . . . .
C37 C 0.7687(5) -0.2010(4) 0.3945(3) 0.0242(15) Uani 1 1 d . . . . .
H37 H 0.8128 -0.2007 0.4261 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7705(5) -0.2844(4) 0.3796(3) 0.0314(17) Uani 1 1 d . . . . .
H38 H 0.8158 -0.3424 0.4010 0.038 Uiso 1 1 calc R U . . .
C39 C 0.7064(5) -0.2829(4) 0.3337(3) 0.0312(17) Uani 1 1 d . . . . .
H39 H 0.7077 -0.3395 0.3218 0.037 Uiso 1 1 calc R U . . .
C40 C 0.6403(5) -0.1972(4) 0.3052(3) 0.0301(17) Uani 1 1 d . . . . .
H40 H 0.5948 -0.1963 0.2740 0.036 Uiso 1 1 calc R U . . .
C41 C 0.9009(5) -0.1325(4) 0.5383(3) 0.0301(16) Uani 1 1 d . . . . .
H41 H 0.9406 -0.1268 0.4983 0.036 Uiso 1 1 calc R U . . .
C42 C 0.9449(5) -0.2089(4) 0.5846(3) 0.0301(16) Uani 1 1 d . . . . .
H42 H 1.0147 -0.2539 0.5767 0.036 Uiso 1 1 calc R U . . .
C43 C 0.8879(5) -0.2187(4) 0.6408(3) 0.0283(16) Uani 1 1 d . . . . .
H43 H 0.9173 -0.2712 0.6724 0.034 Uiso 1 1 calc R U . . .
C44 C 0.7874(5) -0.1531(4) 0.6526(3) 0.0232(15) Uani 1 1 d . . . . .
H44 H 0.7467 -0.1592 0.6920 0.028 Uiso 1 1 calc R U . . .
C45 C 0.7469(4) -0.0765(4) 0.6046(3) 0.0165(13) Uani 1 1 d . . . . .
C46 C 0.6375(4) 0.0034(4) 0.6150(3) 0.0155(13) Uani 1 1 d . . . . .
C47 C 0.6412(4) 0.0466(4) 0.6767(3) 0.0178(14) Uani 1 1 d . . . . .
C48 C 0.7051(5) 0.0948(4) 0.6772(3) 0.0264(15) Uani 1 1 d . . . . .
H48 H 0.7444 0.1063 0.6385 0.032 Uiso 1 1 calc R U . . .
C49 C 0.7113(5) 0.1261(5) 0.7350(3) 0.0357(18) Uani 1 1 d . . . . .
H49 H 0.7567 0.1575 0.7368 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6511(5) 0.1112(4) 0.7895(3) 0.0250(15) Uani 1 1 d . . . . .
H50 H 0.6537 0.1324 0.8295 0.030 Uiso 1 1 calc R U . . .
C51 C 0.5873(5) 0.0654(4) 0.7853(3) 0.0230(15) Uani 1 1 d . . . . .
H51 H 0.5447 0.0565 0.8231 0.028 Uiso 1 1 calc R U . . .
C52 C 0.5979(5) 0.3024(4) 0.3481(3) 0.0231(15) Uani 1 1 d . . . . .
C53 C 0.6186(6) 0.3744(4) 0.3114(3) 0.0334(17) Uani 1 1 d . . . . .
H53 H 0.6610 0.4005 0.3272 0.040 Uiso 1 1 calc R U . . .
C54 C 0.5760(6) 0.4082(5) 0.2509(4) 0.041(2) Uani 1 1 d . . . . .
H54 H 0.5876 0.4591 0.2253 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5169(6) 0.3680(4) 0.2278(3) 0.0329(17) Uani 1 1 d . . . . .
H55 H 0.4875 0.3905 0.1864 0.039 Uiso 1 1 calc R U . . .
C56 C 0.5014(5) 0.2944(4) 0.2663(3) 0.0212(14) Uani 1 1 d . . . . .
C57 C 0.6395(5) 0.2616(4) 0.4148(3) 0.0257(15) Uani 1 1 d . . . . .
H57A H 0.7153 0.2506 0.4132 0.031 Uiso 1 1 calc R U . . .
H57B H 0.6006 0.3066 0.4469 0.031 Uiso 1 1 calc R U . . .
C58 C 0.4437(5) 0.2416(4) 0.2430(3) 0.0240(15) Uani 1 1 d . . . . .
H58A H 0.3691 0.2847 0.2371 0.029 Uiso 1 1 calc R U . . .
H58B H 0.4763 0.2204 0.2000 0.029 Uiso 1 1 calc R U . . .
C59 C 0.3336(10) 0.9772(10) -0.0006(6) 0.170(8) Uani 1 1 d . . . . .
H59A H 0.3497 1.0127 -0.0405 0.254 Uiso 1 1 calc R U . . .
H59B H 0.2801 1.0207 0.0276 0.254 Uiso 1 1 calc R U . . .
H59C H 0.3065 0.9331 -0.0123 0.254 Uiso 1 1 calc R U . . .
C60 C 0.4285(10) 0.9259(8) 0.0338(5) 0.092(4) Uani 1 1 d . . . . .
Cl1 Cl 0.84889(14) 0.46035(12) 0.31711(8) 0.0334(4) Uani 1 1 d . . . . .
Cl2 Cl 0.60329(12) 0.52417(12) -0.06732(8) 0.0307(4) Uani 1 1 d . . . . .
Cl3 Cl 0.82377(13) 0.13434(12) 0.51898(8) 0.0318(4) Uani 1 1 d . . . . .
Cl4 Cl 0.59593(13) 0.02314(11) 0.17991(7) 0.0273(4) Uani 1 1 d . . . . .
Er1 Er 0.49429(2) 0.14783(2) 0.39745(2) 0.01526(8) Uani 1 1 d . . . . .
Er2 Er 0.92810(2) 0.37387(2) 0.08786(2) 0.01681(8) Uani 1 1 d . . . . .
Fe1 Fe 0.93148(7) 0.45499(6) 0.21403(4) 0.0197(2) Uani 1 1 d . . . . .
Fe2 Fe 0.73706(7) 0.53358(6) -0.01421(4) 0.0190(2) Uani 1 1 d . . . . .
Fe3 Fe 0.72067(7) 0.06327(6) 0.48639(4) 0.0178(2) Uani 1 1 d . . . . .
Fe4 Fe 0.52466(6) 0.02787(6) 0.28556(4) 0.01578(19) Uani 1 1 d . . . . .
N1 N 0.8768(4) 0.6074(3) 0.1880(2) 0.0214(12) Uani 1 1 d . . . . .
N2 N 0.6203(4) 0.6036(3) 0.0609(3) 0.0243(12) Uani 1 1 d . . . . .
N3 N 1.0714(4) 0.4559(3) 0.2461(2) 0.0229(12) Uani 1 1 d . . . . .
N4 N 1.2815(4) 0.3326(3) 0.0697(2) 0.0190(12) Uani 1 1 d . . . . .
N5 N 0.8210(4) 0.2944(3) 0.1438(2) 0.0217(12) Uani 1 1 d . . . . .
N6 N 1.0496(5) 0.1943(4) 0.0407(3) 0.0425(17) Uani 1 1 d . U . . .
N7 N 0.8380(4) 0.0135(3) 0.4050(2) 0.0213(12) Uani 1 1 d . . . . .
N8 N 0.6362(4) -0.1149(3) 0.3188(2) 0.0192(12) Uani 1 1 d . . . . .
N9 N 0.8026(4) -0.0660(3) 0.5489(2) 0.0207(12) Uani 1 1 d . . . . .
N10 N 0.5819(4) 0.0321(3) 0.7298(2) 0.0168(11) Uani 1 1 d . . . . .
N11 N 0.5390(4) 0.2632(3) 0.3259(2) 0.0200(12) Uani 1 1 d . . . . .
N12 N 0.3175(4) 0.3080(4) 0.4410(3) 0.0291(13) Uani 1 1 d . . . . .
N13 N 0.5018(8) 0.8858(6) 0.0594(4) 0.095(3) Uani 1 1 d . . . . .
O1 O 0.8175(3) 0.4848(3) 0.15657(19) 0.0176(9) Uani 1 1 d . . . . .
O2 O 0.8268(3) 0.5488(3) 0.05063(19) 0.0179(9) Uani 1 1 d . . . . .
O3 O 1.0277(3) 0.4410(3) 0.13006(18) 0.0176(9) Uani 1 1 d . . . . .
O4 O 1.1495(3) 0.5014(2) 0.08196(19) 0.0171(9) Uani 1 1 d . . . . .
O5 O 0.9614(3) 0.3251(3) 0.20203(19) 0.0213(10) Uani 1 1 d . . . . .
O6 O 0.7784(3) 0.4084(3) 0.03466(19) 0.0195(9) Uani 1 1 d . . . . .
O7 O 1.0798(4) 0.2261(3) 0.0826(3) 0.0593(18) Uani 1 1 d . . . . .
O8 O 0.9563(4) 0.2379(3) 0.0261(2) 0.0370(12) Uani 1 1 d . . . . .
O9 O 1.1087(5) 0.1246(4) 0.0134(3) 0.084(2) Uani 1 1 d . U . . .
O10 O 1.0142(3) 0.3940(3) -0.01234(18) 0.0196(9) Uani 1 1 d . . . . .
H10B H 1.0697 0.4020 -0.0071 0.024 Uiso 1 1 d R U . . .
H10A H 0.9743 0.4414 -0.0360 0.024 Uiso 1 1 d R U . . .
O11 O 0.6553(3) -0.0015(3) 0.43887(18) 0.0176(9) Uani 1 1 d . . . . .
O12 O 0.6287(3) 0.0482(2) 0.33047(18) 0.0146(9) Uani 1 1 d . . . . .
O13 O 0.6213(3) 0.0718(3) 0.56160(18) 0.0166(9) Uani 1 1 d . . . . .
O14 O 0.5573(3) -0.0300(2) 0.62570(18) 0.0140(9) Uani 1 1 d . . . . .
O15 O 0.6273(3) 0.1754(3) 0.43490(19) 0.0196(9) Uani 1 1 d . . . . .
O16 O 0.4467(3) 0.1630(3) 0.28760(18) 0.0175(9) Uani 1 1 d . . . . .
O17 O 0.4097(4) 0.2983(3) 0.4499(2) 0.0345(12) Uani 1 1 d . . . . .
O18 O 0.3100(3) 0.2524(3) 0.4050(2) 0.0350(12) Uani 1 1 d . . . . .
O19 O 0.2390(4) 0.3690(3) 0.4650(2) 0.0498(15) Uani 1 1 d . . . . .
O20 O 0.4447(3) 0.1104(3) 0.50408(18) 0.0190(9) Uani 1 1 d . . . . .
H20B H 0.3989 0.0864 0.5073 0.023 Uiso 1 1 d R U . . .
H20A H 0.4232 0.1566 0.5264 0.023 Uiso 1 1 d R U . . .
O21 O 0.1368(6) 0.7120(7) 0.1207(5) 0.167(4) Uani 1 1 d . . . . .
H21A H 0.1106 0.7398 0.0845 0.201 Uiso 1 1 d R U . . .
H21B H 0.1467 0.6546 0.1222 0.201 Uiso 1 1 d R U . . .
O22 O 0.4905(8) 0.6430(7) 0.3372(6) 0.191(5) Uani 1 1 d . . . . .
H22A H 0.5255 0.5989 0.3650 0.229 Uiso 1 1 d R U . . .
H22B H 0.4625 0.6200 0.3140 0.229 Uiso 1 1 d R U . . .
O23 O 0.5242(8) 0.2895(9) 0.5745(5) 0.207(6) Uani 1 1 d . . . . .
H23A H 0.5579 0.2303 0.5783 0.248 Uiso 1 1 d R U . . .
H23B H 0.4878 0.3049 0.5413 0.248 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(7) . ?
C1 C2 1.361(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.353(7) . ?
C5 C6 1.529(8) . ?
C6 O1 1.394(7) . ?
C6 O2 1.404(7) . ?
C6 C7 1.533(8) . ?
C6 Er2 2.977(5) . ?
C7 N2 1.343(7) . ?
C7 C8 1.383(8) . ?
C8 C9 1.360(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.360(9) . ?
C10 H10 0.9500 . ?
C11 N2 1.353(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(9) . ?
C12 N3 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(8) . ?
C15 H15 0.9500 . ?
C16 N3 1.354(8) . ?
C16 C17 1.560(8) . ?
C17 O4 1.377(7) . ?
C17 O3 1.406(7) . ?
C17 C18 1.532(7) . ?
C18 N4 1.341(7) . ?
C18 C19 1.377(8) . ?
C19 C20 1.374(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(9) . ?
C21 H21 0.9500 . ?
C22 N4 1.351(7) . ?
C22 H22 0.9500 . ?
C23 N5 1.350(8) . ?
C23 C24 1.384(9) . ?
C23 C28 1.514(8) . ?
C24 C25 1.365(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(9) . ?
C26 H26 0.9500 . ?
C27 N5 1.355(7) . ?
C27 C29 1.496(9) . ?
C28 O5 1.413(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O6 1.413(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N7 1.348(8) . ?
C30 C31 1.376(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(8) . ?
C33 H33 0.9500 . ?
C34 N7 1.333(7) . ?
C34 C35 1.523(8) . ?
C35 O12 1.397(7) . ?
C35 O11 1.421(7) . ?
C35 C36 1.531(8) . ?
C36 N8 1.339(7) . ?
C36 C37 1.388(8) . ?
C37 C38 1.379(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.369(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(9) . ?
C39 H39 0.9500 . ?
C40 N8 1.340(7) . ?
C40 H40 0.9500 . ?
C41 N9 1.356(7) . ?
C41 C42 1.390(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.353(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.407(8) . ?
C44 H44 0.9500 . ?
C45 N9 1.335(7) . ?
C45 C46 1.543(8) . ?
C46 O13 1.391(7) . ?
C46 O14 1.390(7) . ?
C46 C47 1.549(7) . ?
C47 N10 1.340(8) . ?
C47 C48 1.380(8) . ?
C48 C49 1.383(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.370(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.361(8) . ?
C50 H50 0.9500 . ?
C51 N10 1.355(7) . ?
C51 H51 0.9500 . ?
C52 N11 1.356(7) . ?
C52 C53 1.375(9) . ?
C52 C57 1.509(8) . ?
C53 C54 1.388(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(9) . ?
C55 H55 0.9500 . ?
C56 N11 1.343(7) . ?
C56 C58 1.520(8) . ?
C57 O15 1.425(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O16 1.416(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.443(15) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N13 1.106(12) . ?
Cl1 Fe1 2.2939(18) . ?
Cl2 Fe2 2.3315(17) . ?
Cl3 Fe3 2.3437(17) . ?
Cl4 Fe4 2.2885(17) . ?
Er1 O20 2.295(4) . ?
Er1 O15 2.298(4) . ?
Er1 O12 2.346(4) . ?
Er1 O14 2.363(3) 2_656 ?
Er1 O16 2.397(4) . ?
Er1 N11 2.396(5) . ?
Er1 O18 2.414(4) . ?
Er1 O17 2.520(4) . ?
Er1 O11 2.613(4) . ?
Er1 N12 2.879(5) . ?
Er2 O6 2.298(4) . ?
Er2 O10 2.311(4) . ?
Er2 O1 2.337(4) . ?
Er2 O3 2.352(4) . ?
Er2 N5 2.398(5) . ?
Er2 O5 2.414(4) . ?
Er2 O7 2.424(4) . ?
Er2 O8 2.523(4) . ?
Er2 O2 2.570(4) . ?
Er2 N6 2.883(5) . ?
Fe1 O1 1.955(4) . ?
Fe1 O5 1.957(4) . ?
Fe1 O3 2.042(4) . ?
Fe1 N3 2.132(5) . ?
Fe1 N1 2.197(5) . ?
Fe2 O4 1.935(4) 2_765 ?
Fe2 O6 1.961(4) . ?
Fe2 O2 2.037(4) . ?
Fe2 N2 2.170(5) . ?
Fe2 N4 2.169(5) 2_765 ?
Fe3 O13 1.933(4) . ?
Fe3 O15 1.958(4) . ?
Fe3 O11 2.022(4) . ?
Fe3 N9 2.187(5) . ?
Fe3 N7 2.191(5) . ?
Fe4 O16 1.955(4) . ?
Fe4 O12 1.958(4) . ?
Fe4 O14 2.038(4) 2_656 ?
Fe4 N10 2.121(5) 2_656 ?
Fe4 N8 2.207(5) . ?
N4 Fe2 2.169(5) 2_765 ?
N6 O9 1.238(7) . ?
N6 O8 1.244(7) . ?
N6 O7 1.252(7) . ?
N10 Fe4 2.121(5) 2_656 ?
N12 O19 1.232(6) . ?
N12 O17 1.257(7) . ?
N12 O18 1.271(6) . ?
O4 Fe2 1.935(4) 2_765 ?
O10 H10B 0.8499 . ?
O10 H10A 0.8500 . ?
O14 Fe4 2.038(4) 2_656 ?
O14 Er1 2.363(3) 2_656 ?
O20 H20B 0.8499 . ?
O20 H20A 0.8500 . ?
O21 H21A 0.8500 . ?
O21 H21B 0.8499 . ?
O22 H22A 0.8500 . ?
O22 H22B 0.8499 . ?
O23 H23A 0.8500 . ?
O23 H23B 0.8500 . ?

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
N1 C1 C2 123.1(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 C6 115.0(5) . . ?
C4 C5 C6 123.2(6) . . ?
O1 C6 O2 109.5(4) . . ?
O1 C6 C5 109.3(5) . . ?
O2 C6 C5 110.2(5) . . ?
O1 C6 C7 107.8(5) . . ?
O2 C6 C7 111.2(5) . . ?
C5 C6 C7 109.0(5) . . ?
O1 C6 Er2 49.9(2) . . ?
O2 C6 Er2 59.6(2) . . ?
C5 C6 Er2 125.7(4) . . ?
C7 C6 Er2 124.7(4) . . ?
N2 C7 C8 122.1(6) . . ?
N2 C7 C6 115.5(5) . . ?
C8 C7 C6 122.2(6) . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 118.1(7) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N2 C11 C10 123.0(7) . . ?
N2 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 N3 122.5(6) . . ?
C13 C12 H12 118.8 . . ?
N3 C12 H12 118.8 . . ?
C12 C13 C14 118.5(6) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N3 C16 C15 122.1(5) . . ?
N3 C16 C17 115.7(5) . . ?
C15 C16 C17 122.1(6) . . ?
O4 C17 O3 112.3(4) . . ?
O4 C17 C18 110.4(5) . . ?
O3 C17 C18 109.6(5) . . ?
O4 C17 C16 109.0(5) . . ?
O3 C17 C16 108.5(5) . . ?
C18 C17 C16 106.9(4) . . ?
N4 C18 C19 122.3(5) . . ?
N4 C18 C17 114.4(5) . . ?
C19 C18 C17 123.3(6) . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 117.8(6) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
N4 C22 C21 123.4(7) . . ?
N4 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N5 C23 C24 121.6(6) . . ?
N5 C23 C28 115.9(5) . . ?
C24 C23 C28 122.4(6) . . ?
C25 C24 C23 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.2(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.0(6) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N5 C27 C26 120.4(6) . . ?
N5 C27 C29 116.4(5) . . ?
C26 C27 C29 123.1(6) . . ?
O5 C28 C23 112.3(5) . . ?
O5 C28 H28A 109.2 . . ?
C23 C28 H28A 109.2 . . ?
O5 C28 H28B 109.2 . . ?
C23 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O6 C29 C27 112.0(5) . . ?
O6 C29 H29A 109.2 . . ?
C27 C29 H29A 109.2 . . ?
O6 C29 H29B 109.2 . . ?
C27 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N7 C30 C31 123.0(6) . . ?
N7 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 118.6(7) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C33 C32 C31 119.0(7) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 119.3(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
N7 C34 C33 122.0(6) . . ?
N7 C34 C35 116.5(5) . . ?
C33 C34 C35 121.4(5) . . ?
O12 C35 O11 108.5(4) . . ?
O12 C35 C34 107.6(5) . . ?
O11 C35 C34 110.9(4) . . ?
O12 C35 C36 109.8(4) . . ?
O11 C35 C36 110.9(5) . . ?
C34 C35 C36 109.0(5) . . ?
N8 C36 C37 122.6(5) . . ?
N8 C36 C35 114.6(5) . . ?
C37 C36 C35 122.9(5) . . ?
C38 C37 C36 118.7(6) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 118.2(6) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
N8 C40 C39 123.8(6) . . ?
N8 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
N9 C41 C42 121.4(6) . . ?
N9 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 119.6(6) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.3(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 117.9(6) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
N9 C45 C44 122.3(5) . . ?
N9 C45 C46 116.0(5) . . ?
C44 C45 C46 121.6(5) . . ?
O13 C46 O14 112.1(4) . . ?
O13 C46 C47 108.6(4) . . ?
O14 C46 C47 108.8(5) . . ?
O13 C46 C45 108.9(5) . . ?
O14 C46 C45 111.6(5) . . ?
C47 C46 C45 106.7(4) . . ?
N10 C47 C48 122.0(5) . . ?
N10 C47 C46 116.5(5) . . ?
C48 C47 C46 121.5(6) . . ?
C49 C48 C47 119.1(6) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C50 C49 C48 119.1(6) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C51 C50 C49 119.0(6) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
N10 C51 C50 123.0(6) . . ?
N10 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
N11 C52 C53 121.4(6) . . ?
N11 C52 C57 116.1(5) . . ?
C53 C52 C57 122.5(6) . . ?
C52 C53 C54 118.5(6) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 118.3(6) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
N11 C56 C55 122.1(6) . . ?
N11 C56 C58 115.9(5) . . ?
C55 C56 C58 122.0(5) . . ?
O15 C57 C52 110.5(5) . . ?
O15 C57 H57A 109.6 . . ?
C52 C57 H57A 109.6 . . ?
O15 C57 H57B 109.6 . . ?
C52 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
O16 C58 C56 112.2(5) . . ?
O16 C58 H58A 109.2 . . ?
C56 C58 H58A 109.2 . . ?
O16 C58 H58B 109.2 . . ?
C56 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N13 C60 C59 178.9(12) . . ?
O20 Er1 O15 88.53(14) . . ?
O20 Er1 O12 126.70(13) . . ?
O15 Er1 O12 85.38(13) . . ?
O20 Er1 O14 84.89(13) . 2_656 ?
O15 Er1 O14 144.45(13) . 2_656 ?
O12 Er1 O14 71.15(13) . 2_656 ?
O20 Er1 O16 141.89(13) . . ?
O15 Er1 O16 129.57(14) . . ?
O12 Er1 O16 66.57(12) . . ?
O14 Er1 O16 64.92(13) 2_656 . ?
O20 Er1 N11 143.09(14) . . ?
O15 Er1 N11 67.84(15) . . ?
O12 Er1 N11 80.92(14) . . ?
O14 Er1 N11 130.75(14) 2_656 . ?
O16 Er1 N11 66.97(14) . . ?
O20 Er1 O18 78.31(15) . . ?
O15 Er1 O18 124.02(14) . . ?
O12 Er1 O18 144.29(13) . . ?
O14 Er1 O18 88.72(14) 2_656 . ?
O16 Er1 O18 78.31(14) . . ?
N11 Er1 O18 91.54(17) . . ?
O20 Er1 O17 72.65(14) . . ?
O15 Er1 O17 72.53(14) . . ?
O12 Er1 O17 150.86(14) . . ?
O14 Er1 O17 136.96(14) 2_656 . ?
O16 Er1 O17 113.58(14) . . ?
N11 Er1 O17 73.35(16) . . ?
O18 Er1 O17 51.55(14) . . ?
O20 Er1 O11 75.20(12) . . ?
O15 Er1 O11 64.43(12) . . ?
O12 Er1 O11 54.59(12) . . ?
O14 Er1 O11 80.13(12) 2_656 . ?
O16 Er1 O11 118.55(12) . . ?
N11 Er1 O11 115.19(14) . . ?
O18 Er1 O11 152.01(15) . . ?
O17 Er1 O11 126.04(13) . . ?
O20 Er1 N12 71.41(14) . . ?
O15 Er1 N12 98.35(15) . . ?
O12 Er1 N12 161.76(14) . . ?
O14 Er1 N12 112.36(15) 2_656 . ?
O16 Er1 N12 98.07(14) . . ?
N11 Er1 N12 83.98(16) . . ?
O18 Er1 N12 25.91(14) . . ?
O17 Er1 N12 25.85(14) . . ?
O11 Er1 N12 142.75(13) . . ?
O6 Er2 O10 88.71(14) . . ?
O6 Er2 O1 85.40(13) . . ?
O10 Er2 O1 130.01(13) . . ?
O6 Er2 O3 143.61(13) . . ?
O10 Er2 O3 86.36(13) . . ?
O1 Er2 O3 70.76(13) . . ?
O6 Er2 N5 68.08(15) . . ?
O10 Er2 N5 142.25(14) . . ?
O1 Er2 N5 79.20(15) . . ?
O3 Er2 N5 129.98(15) . . ?
O6 Er2 O5 130.10(14) . . ?
O10 Er2 O5 140.97(14) . . ?
O1 Er2 O5 66.80(13) . . ?
O3 Er2 O5 65.14(13) . . ?
N5 Er2 O5 66.57(15) . . ?
O6 Er2 O7 122.19(15) . . ?
O10 Er2 O7 76.35(18) . . ?
O1 Er2 O7 144.85(16) . . ?
O3 Er2 O7 91.52(15) . . ?
N5 Er2 O7 90.92(19) . . ?
O5 Er2 O7 78.28(16) . . ?
O6 Er2 O8 71.47(14) . . ?
O10 Er2 O8 72.17(14) . . ?
O1 Er2 O8 148.35(14) . . ?
O3 Er2 O8 139.47(14) . . ?
N5 Er2 O8 72.35(16) . . ?
O5 Er2 O8 112.22(14) . . ?
O7 Er2 O8 50.73(15) . . ?
O6 Er2 O2 64.97(12) . . ?
O10 Er2 O2 77.45(12) . . ?
O1 Er2 O2 55.23(12) . . ?
O3 Er2 O2 78.78(12) . . ?
N5 Er2 O2 115.05(14) . . ?
O5 Er2 O2 118.98(12) . . ?
O7 Er2 O2 152.56(18) . . ?
O8 Er2 O2 126.64(14) . . ?
O6 Er2 N6 96.91(15) . . ?
O10 Er2 N6 70.10(16) . . ?
O1 Er2 N6 159.88(17) . . ?
O3 Er2 N6 114.99(16) . . ?
N5 Er2 N6 83.14(18) . . ?
O5 Er2 N6 97.33(15) . . ?
O7 Er2 N6 25.45(15) . . ?
O8 Er2 N6 25.51(14) . . ?
O2 Er2 N6 143.24(15) . . ?
O6 Er2 C6 73.62(14) . . ?
O10 Er2 C6 104.38(15) . . ?
O1 Er2 C6 27.13(15) . . ?
O3 Er2 C6 72.79(15) . . ?
N5 Er2 C6 97.28(17) . . ?
O5 Er2 C6 92.50(14) . . ?
O7 Er2 C6 164.12(16) . . ?
O8 Er2 C6 144.97(16) . . ?
O2 Er2 C6 28.10(14) . . ?
N6 Er2 C6 169.42(16) . . ?
O1 Fe1 O5 83.94(16) . . ?
O1 Fe1 O3 85.55(16) . . ?
O5 Fe1 O3 79.81(16) . . ?
O1 Fe1 N3 157.66(19) . . ?
O5 Fe1 N3 106.98(18) . . ?
O3 Fe1 N3 77.57(17) . . ?
O1 Fe1 N1 76.12(17) . . ?
O5 Fe1 N1 156.93(17) . . ?
O3 Fe1 N1 87.10(17) . . ?
N3 Fe1 N1 88.39(19) . . ?
O1 Fe1 Cl1 103.85(13) . . ?
O5 Fe1 Cl1 99.41(13) . . ?
O3 Fe1 Cl1 170.48(12) . . ?
N3 Fe1 Cl1 93.71(14) . . ?
N1 Fe1 Cl1 96.56(14) . . ?
O4 Fe2 O6 95.98(16) 2_765 . ?
O4 Fe2 O2 94.38(15) 2_765 . ?
O6 Fe2 O2 82.02(15) . . ?
O4 Fe2 N2 165.26(18) 2_765 . ?
O6 Fe2 N2 94.73(18) . . ?
O2 Fe2 N2 77.12(17) . . ?
O4 Fe2 N4 77.23(17) 2_765 2_765 ?
O6 Fe2 N4 170.73(17) . 2_765 ?
O2 Fe2 N4 92.11(17) . 2_765 ?
N2 Fe2 N4 90.92(19) . 2_765 ?
O4 Fe2 Cl2 99.52(12) 2_765 . ?
O6 Fe2 Cl2 95.59(12) . . ?
O2 Fe2 Cl2 166.08(12) . . ?
N2 Fe2 Cl2 89.47(14) . . ?
N4 Fe2 Cl2 91.80(13) 2_765 . ?
O13 Fe3 O15 95.63(16) . . ?
O13 Fe3 O11 92.44(16) . . ?
O15 Fe3 O11 82.77(15) . . ?
O13 Fe3 N9 77.35(17) . . ?
O15 Fe3 N9 171.03(19) . . ?
O11 Fe3 N9 91.87(16) . . ?
O13 Fe3 N7 164.27(18) . . ?
O15 Fe3 N7 95.04(18) . . ?
O11 Fe3 N7 77.48(17) . . ?
N9 Fe3 N7 90.79(19) . . ?
O13 Fe3 Cl3 101.23(12) . . ?
O15 Fe3 Cl3 95.83(12) . . ?
O11 Fe3 Cl3 166.33(13) . . ?
N9 Fe3 Cl3 91.07(13) . . ?
N7 Fe3 Cl3 89.14(13) . . ?
O16 Fe4 O12 83.40(15) . . ?
O16 Fe4 O14 79.53(15) . 2_656 ?
O12 Fe4 O14 86.54(15) . 2_656 ?
O16 Fe4 N10 108.85(17) . 2_656 ?
O12 Fe4 N10 157.49(17) . 2_656 ?
O14 Fe4 N10 77.60(16) 2_656 2_656 ?
O16 Fe4 N8 156.60(16) . . ?
O12 Fe4 N8 75.83(16) . . ?
O14 Fe4 N8 88.47(17) 2_656 . ?
N10 Fe4 N8 87.75(17) 2_656 . ?
O16 Fe4 Cl4 100.85(13) . . ?
O12 Fe4 Cl4 102.08(13) . . ?
O14 Fe4 Cl4 171.36(11) 2_656 . ?
N10 Fe4 Cl4 94.22(14) 2_656 . ?
N8 Fe4 Cl4 94.01(14) . . ?
C5 N1 C1 117.4(5) . . ?
C5 N1 Fe1 113.3(4) . . ?
C1 N1 Fe1 128.9(4) . . ?
C7 N2 C11 116.9(5) . . ?
C7 N2 Fe2 114.5(4) . . ?
C11 N2 Fe2 127.9(4) . . ?
C16 N3 C12 117.6(6) . . ?
C16 N3 Fe1 115.3(4) . . ?
C12 N3 Fe1 126.2(4) . . ?
C18 N4 C22 117.5(5) . . ?
C18 N4 Fe2 114.4(4) . 2_765 ?
C22 N4 Fe2 128.1(5) . 2_765 ?
C27 N5 C23 119.7(5) . . ?
C27 N5 Er2 117.6(4) . . ?
C23 N5 Er2 121.9(4) . . ?
O9 N6 O8 120.7(6) . . ?
O9 N6 O7 122.9(6) . . ?
O8 N6 O7 116.4(5) . . ?
O9 N6 Er2 170.2(6) . . ?
O8 N6 Er2 60.8(3) . . ?
O7 N6 Er2 56.3(3) . . ?
C34 N7 C30 118.1(5) . . ?
C34 N7 Fe3 113.8(4) . . ?
C30 N7 Fe3 127.9(4) . . ?
C36 N8 C40 117.2(5) . . ?
C36 N8 Fe4 114.0(4) . . ?
C40 N8 Fe4 128.5(4) . . ?
C45 N9 C41 118.5(5) . . ?
C45 N9 Fe3 113.5(4) . . ?
C41 N9 Fe3 128.0(5) . . ?
C47 N10 C51 117.8(5) . . ?
C47 N10 Fe4 115.4(4) . 2_656 ?
C51 N10 Fe4 126.5(4) . 2_656 ?
C56 N11 C52 119.4(5) . . ?
C56 N11 Er1 121.7(4) . . ?
C52 N11 Er1 118.8(4) . . ?
O19 N12 O17 121.7(6) . . ?
O19 N12 O18 122.0(6) . . ?
O17 N12 O18 116.3(5) . . ?
O19 N12 Er1 172.4(5) . . ?
O17 N12 Er1 60.9(3) . . ?
O18 N12 Er1 56.1(3) . . ?
C6 O1 Fe1 122.3(3) . . ?
C6 O1 Er2 103.0(3) . . ?
Fe1 O1 Er2 91.56(15) . . ?
C6 O2 Fe2 118.2(3) . . ?
C6 O2 Er2 92.3(3) . . ?
Fe2 O2 Er2 97.67(14) . . ?
C17 O3 Fe1 121.1(3) . . ?
C17 O3 Er2 142.9(3) . . ?
Fe1 O3 Er2 88.99(15) . . ?
C17 O4 Fe2 123.5(3) . 2_765 ?
C28 O5 Fe1 130.2(4) . . ?
C28 O5 Er2 120.8(3) . . ?
Fe1 O5 Er2 89.24(15) . . ?
C29 O6 Fe2 128.5(4) . . ?
C29 O6 Er2 121.1(4) . . ?
Fe2 O6 Er2 109.63(17) . . ?
N6 O7 Er2 98.2(4) . . ?
N6 O8 Er2 93.6(3) . . ?
Er2 O10 H10B 110.3 . . ?
Er2 O10 H10A 110.7 . . ?
H10B O10 H10A 108.7 . . ?
C35 O11 Fe3 118.2(3) . . ?
C35 O11 Er1 92.2(3) . . ?
Fe3 O11 Er1 97.51(14) . . ?
C35 O12 Fe4 122.2(3) . . ?
C35 O12 Er1 104.8(3) . . ?
Fe4 O12 Er1 91.18(14) . . ?
C46 O13 Fe3 124.2(3) . . ?
C46 O14 Fe4 120.9(3) . 2_656 ?
C46 O14 Er1 144.1(3) . 2_656 ?
Fe4 O14 Er1 88.73(14) 2_656 2_656 ?
C57 O15 Fe3 128.4(3) . . ?
C57 O15 Er1 120.6(3) . . ?
Fe3 O15 Er1 110.71(17) . . ?
C58 O16 Fe4 132.8(4) . . ?
C58 O16 Er1 120.5(3) . . ?
Fe4 O16 Er1 89.73(14) . . ?
N12 O17 Er1 93.3(3) . . ?
N12 O18 Er1 98.0(3) . . ?
Er1 O20 H20B 112.8 . . ?
Er1 O20 H20A 112.6 . . ?
H20B O20 H20A 110.3 . . ?
H21A O21 H21B 107.8 . . ?
H22A O22 H22B 107.2 . . ?
H23A O23 H23B 107.9 . . ?

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
N1 C1 C2 C3 -0.4(11) . . . . ?
C1 C2 C3 C4 0.3(11) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C3 C4 C5 N1 1.6(10) . . . . ?
C3 C4 C5 C6 179.0(6) . . . . ?
N1 C5 C6 O1 6.8(7) . . . . ?
C4 C5 C6 O1 -170.8(5) . . . . ?
N1 C5 C6 O2 -113.5(5) . . . . ?
C4 C5 C6 O2 68.9(7) . . . . ?
N1 C5 C6 C7 124.3(5) . . . . ?
C4 C5 C6 C7 -53.3(8) . . . . ?
N1 C5 C6 Er2 -47.1(7) . . . . ?
C4 C5 C6 Er2 135.3(5) . . . . ?
O1 C6 C7 N2 -113.4(5) . . . . ?
O2 C6 C7 N2 6.5(7) . . . . ?
C5 C6 C7 N2 128.1(5) . . . . ?
Er2 C6 C7 N2 -60.4(7) . . . . ?
O1 C6 C7 C8 62.6(7) . . . . ?
O2 C6 C7 C8 -177.4(5) . . . . ?
C5 C6 C7 C8 -55.8(7) . . . . ?
Er2 C6 C7 C8 115.7(6) . . . . ?
N2 C7 C8 C9 -2.3(9) . . . . ?
C6 C7 C8 C9 -178.1(6) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C9 C10 C11 1.8(11) . . . . ?
C9 C10 C11 N2 -2.1(11) . . . . ?
N3 C12 C13 C14 0.6(10) . . . . ?
C12 C13 C14 C15 -2.5(10) . . . . ?
C13 C14 C15 C16 2.8(10) . . . . ?
C14 C15 C16 N3 -1.2(9) . . . . ?
C14 C15 C16 C17 -176.9(5) . . . . ?
N3 C16 C17 O4 137.3(5) . . . . ?
C15 C16 C17 O4 -46.7(7) . . . . ?
N3 C16 C17 O3 14.8(7) . . . . ?
C15 C16 C17 O3 -169.2(5) . . . . ?
N3 C16 C17 C18 -103.3(6) . . . . ?
C15 C16 C17 C18 72.6(7) . . . . ?
O4 C17 C18 N4 -1.1(7) . . . . ?
O3 C17 C18 N4 123.1(5) . . . . ?
C16 C17 C18 N4 -119.5(5) . . . . ?
O4 C17 C18 C19 179.1(5) . . . . ?
O3 C17 C18 C19 -56.6(7) . . . . ?
C16 C17 C18 C19 60.7(7) . . . . ?
N4 C18 C19 C20 0.0(9) . . . . ?
C17 C18 C19 C20 179.7(5) . . . . ?
C18 C19 C20 C21 -0.1(9) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 N4 1.1(10) . . . . ?
N5 C23 C24 C25 -0.3(10) . . . . ?
C28 C23 C24 C25 -180.0(6) . . . . ?
C23 C24 C25 C26 -0.8(10) . . . . ?
C24 C25 C26 C27 0.3(11) . . . . ?
C25 C26 C27 N5 1.4(10) . . . . ?
C25 C26 C27 C29 -175.4(6) . . . . ?
N5 C23 C28 O5 0.6(8) . . . . ?
C24 C23 C28 O5 -179.7(6) . . . . ?
N5 C27 C29 O6 -0.7(8) . . . . ?
C26 C27 C29 O6 176.1(6) . . . . ?
N7 C30 C31 C32 -0.7(11) . . . . ?
C30 C31 C32 C33 1.2(11) . . . . ?
C31 C32 C33 C34 -1.4(11) . . . . ?
C32 C33 C34 N7 1.2(10) . . . . ?
C32 C33 C34 C35 177.4(6) . . . . ?
N7 C34 C35 O12 108.2(6) . . . . ?
C33 C34 C35 O12 -68.2(7) . . . . ?
N7 C34 C35 O11 -10.3(7) . . . . ?
C33 C34 C35 O11 173.3(5) . . . . ?
N7 C34 C35 C36 -132.7(5) . . . . ?
C33 C34 C35 C36 50.9(7) . . . . ?
O12 C35 C36 N8 -5.6(7) . . . . ?
O11 C35 C36 N8 114.3(6) . . . . ?
C34 C35 C36 N8 -123.3(6) . . . . ?
O12 C35 C36 C37 174.2(5) . . . . ?
O11 C35 C36 C37 -65.9(7) . . . . ?
C34 C35 C36 C37 56.5(7) . . . . ?
N8 C36 C37 C38 1.6(9) . . . . ?
C35 C36 C37 C38 -178.2(6) . . . . ?
C36 C37 C38 C39 0.2(10) . . . . ?
C37 C38 C39 C40 -1.6(10) . . . . ?
C38 C39 C40 N8 1.4(11) . . . . ?
N9 C41 C42 C43 1.7(10) . . . . ?
C41 C42 C43 C44 -0.8(10) . . . . ?
C42 C43 C44 C45 0.1(9) . . . . ?
C43 C44 C45 N9 -0.2(9) . . . . ?
C43 C44 C45 C46 -176.7(5) . . . . ?
N9 C45 C46 O13 -0.3(6) . . . . ?
C44 C45 C46 O13 176.3(5) . . . . ?
N9 C45 C46 O14 123.9(5) . . . . ?
C44 C45 C46 O14 -59.5(7) . . . . ?
N9 C45 C46 C47 -117.3(5) . . . . ?
C44 C45 C46 C47 59.3(7) . . . . ?
O13 C46 C47 N10 131.8(5) . . . . ?
O14 C46 C47 N10 9.6(6) . . . . ?
C45 C46 C47 N10 -110.9(5) . . . . ?
O13 C46 C47 C48 -50.3(7) . . . . ?
O14 C46 C47 C48 -172.5(5) . . . . ?
C45 C46 C47 C48 67.0(7) . . . . ?
N10 C47 C48 C49 2.4(9) . . . . ?
C46 C47 C48 C49 -175.3(5) . . . . ?
C47 C48 C49 C50 -2.2(10) . . . . ?
C48 C49 C50 C51 0.4(10) . . . . ?
C49 C50 C51 N10 1.3(10) . . . . ?
N11 C52 C53 C54 1.2(10) . . . . ?
C57 C52 C53 C54 -179.3(6) . . . . ?
C52 C53 C54 C55 -1.8(11) . . . . ?
C53 C54 C55 C56 0.1(11) . . . . ?
C54 C55 C56 N11 2.3(10) . . . . ?
C54 C55 C56 C58 -175.9(6) . . . . ?
N11 C52 C57 O15 12.9(8) . . . . ?
C53 C52 C57 O15 -166.7(6) . . . . ?
N11 C56 C58 O16 -4.4(8) . . . . ?
C55 C56 C58 O16 173.9(6) . . . . ?
C4 C5 N1 C1 -1.6(9) . . . . ?
C6 C5 N1 C1 -179.2(5) . . . . ?
C4 C5 N1 Fe1 -175.4(5) . . . . ?
C6 C5 N1 Fe1 7.1(6) . . . . ?
C2 C1 N1 C5 1.0(9) . . . . ?
C2 C1 N1 Fe1 173.6(5) . . . . ?
C8 C7 N2 C11 2.0(9) . . . . ?
C6 C7 N2 C11 178.1(5) . . . . ?
C8 C7 N2 Fe2 -168.7(5) . . . . ?
C6 C7 N2 Fe2 7.3(6) . . . . ?
C10 C11 N2 C7 0.2(10) . . . . ?
C10 C11 N2 Fe2 169.5(5) . . . . ?
C15 C16 N3 C12 -0.7(8) . . . . ?
C17 C16 N3 C12 175.2(5) . . . . ?
C15 C16 N3 Fe1 168.7(4) . . . . ?
C17 C16 N3 Fe1 -15.4(6) . . . . ?
C13 C12 N3 C16 1.0(9) . . . . ?
C13 C12 N3 Fe1 -167.1(5) . . . . ?
C19 C18 N4 C22 0.6(8) . . . . ?
C17 C18 N4 C22 -179.1(5) . . . . ?
C19 C18 N4 Fe2 -178.8(4) . . . 2_765 ?
C17 C18 N4 Fe2 1.5(6) . . . 2_765 ?
C21 C22 N4 C18 -1.2(9) . . . . ?
C21 C22 N4 Fe2 178.2(5) . . . 2_765 ?
C26 C27 N5 C23 -2.5(9) . . . . ?
C29 C27 N5 C23 174.5(5) . . . . ?
C26 C27 N5 Er2 167.4(5) . . . . ?
C29 C27 N5 Er2 -15.6(7) . . . . ?
C24 C23 N5 C27 1.9(9) . . . . ?
C28 C23 N5 C27 -178.4(5) . . . . ?
C24 C23 N5 Er2 -167.5(5) . . . . ?
C28 C23 N5 Er2 12.2(7) . . . . ?
C33 C34 N7 C30 -0.7(9) . . . . ?
C35 C34 N7 C30 -177.1(5) . . . . ?
C33 C34 N7 Fe3 174.2(5) . . . . ?
C35 C34 N7 Fe3 -2.2(7) . . . . ?
C31 C30 N7 C34 0.5(10) . . . . ?
C31 C30 N7 Fe3 -173.6(5) . . . . ?
C37 C36 N8 C40 -1.8(9) . . . . ?
C35 C36 N8 C40 178.0(5) . . . . ?
C37 C36 N8 Fe4 172.6(5) . . . . ?
C35 C36 N8 Fe4 -7.6(7) . . . . ?
C39 C40 N8 C36 0.3(10) . . . . ?
C39 C40 N8 Fe4 -173.2(5) . . . . ?
C44 C45 N9 C41 1.1(8) . . . . ?
C46 C45 N9 C41 177.7(5) . . . . ?
C44 C45 N9 Fe3 -177.3(4) . . . . ?
C46 C45 N9 Fe3 -0.7(6) . . . . ?
C42 C41 N9 C45 -1.8(9) . . . . ?
C42 C41 N9 Fe3 176.4(4) . . . . ?
C48 C47 N10 C51 -0.8(8) . . . . ?
C46 C47 N10 C51 177.1(5) . . . . ?
C48 C47 N10 Fe4 172.4(4) . . . 2_656 ?
C46 C47 N10 Fe4 -9.7(6) . . . 2_656 ?
C50 C51 N10 C47 -1.1(8) . . . . ?
C50 C51 N10 Fe4 -173.5(4) . . . 2_656 ?
C55 C56 N11 C52 -2.9(9) . . . . ?
C58 C56 N11 C52 175.3(5) . . . . ?
C55 C56 N11 Er1 172.5(5) . . . . ?
C58 C56 N11 Er1 -9.2(7) . . . . ?
C53 C52 N11 C56 1.2(9) . . . . ?
C57 C52 N11 C56 -178.4(5) . . . . ?
C53 C52 N11 Er1 -174.5(5) . . . . ?
C57 C52 N11 Er1 6.0(7) . . . . ?
O2 C6 O1 Fe1 100.1(4) . . . . ?
C5 C6 O1 Fe1 -20.6(6) . . . . ?
C7 C6 O1 Fe1 -138.9(4) . . . . ?
Er2 C6 O1 Fe1 100.3(3) . . . . ?
O2 C6 O1 Er2 -0.2(5) . . . . ?
C5 C6 O1 Er2 -120.9(4) . . . . ?
C7 C6 O1 Er2 120.8(4) . . . . ?
O1 C6 O2 Fe2 100.2(4) . . . . ?
C5 C6 O2 Fe2 -139.6(4) . . . . ?
C7 C6 O2 Fe2 -18.7(6) . . . . ?
Er2 C6 O2 Fe2 100.0(3) . . . . ?
O1 C6 O2 Er2 0.2(4) . . . . ?
C5 C6 O2 Er2 120.4(4) . . . . ?
C7 C6 O2 Er2 -118.7(4) . . . . ?
O4 C17 O3 Fe1 -128.2(4) . . . . ?
C18 C17 O3 Fe1 108.7(4) . . . . ?
C16 C17 O3 Fe1 -7.7(6) . . . . ?
O4 C17 O3 Er2 92.2(6) . . . . ?
C18 C17 O3 Er2 -30.9(8) . . . . ?
C16 C17 O3 Er2 -147.3(4) . . . . ?
O3 C17 O4 Fe2 -122.5(4) . . . 2_765 ?
C18 C17 O4 Fe2 0.2(6) . . . 2_765 ?
C16 C17 O4 Fe2 117.4(4) . . . 2_765 ?
C23 C28 O5 Fe1 106.0(5) . . . . ?
C23 C28 O5 Er2 -12.9(7) . . . . ?
C27 C29 O6 Fe2 -151.1(4) . . . . ?
C27 C29 O6 Er2 18.1(7) . . . . ?
O9 N6 O7 Er2 168.3(7) . . . . ?
O8 N6 O7 Er2 -10.1(7) . . . . ?
O9 N6 O8 Er2 -168.8(7) . . . . ?
O7 N6 O8 Er2 9.6(7) . . . . ?
O12 C35 O11 Fe3 -98.7(4) . . . . ?
C34 C35 O11 Fe3 19.3(6) . . . . ?
C36 C35 O11 Fe3 140.6(4) . . . . ?
O12 C35 O11 Er1 1.0(4) . . . . ?
C34 C35 O11 Er1 119.0(4) . . . . ?
C36 C35 O11 Er1 -119.7(4) . . . . ?
O11 C35 O12 Fe4 -102.2(4) . . . . ?
C34 C35 O12 Fe4 137.7(4) . . . . ?
C36 C35 O12 Fe4 19.2(6) . . . . ?
O11 C35 O12 Er1 -1.2(5) . . . . ?
C34 C35 O12 Er1 -121.3(4) . . . . ?
C36 C35 O12 Er1 120.2(4) . . . . ?
O14 C46 O13 Fe3 -122.4(4) . . . . ?
C47 C46 O13 Fe3 117.4(4) . . . . ?
C45 C46 O13 Fe3 1.6(6) . . . . ?
O13 C46 O14 Fe4 -125.3(4) . . . 2_656 ?
C47 C46 O14 Fe4 -5.2(6) . . . 2_656 ?
C45 C46 O14 Fe4 112.3(4) . . . 2_656 ?
O13 C46 O14 Er1 93.1(6) . . . 2_656 ?
C47 C46 O14 Er1 -146.8(4) . . . 2_656 ?
C45 C46 O14 Er1 -29.4(8) . . . 2_656 ?
C52 C57 O15 Fe3 145.2(4) . . . . ?
C52 C57 O15 Er1 -27.7(7) . . . . ?
C56 C58 O16 Fe4 -106.5(5) . . . . ?
C56 C58 O16 Er1 16.0(6) . . . . ?
O19 N12 O17 Er1 171.7(5) . . . . ?
O18 N12 O17 Er1 -9.4(5) . . . . ?
O19 N12 O18 Er1 -171.2(5) . . . . ?
O17 N12 O18 Er1 9.9(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
O23 H23B O17 0.85 2.33 3.149(11) 162.7 .
O23 H23A O13 0.85 2.34 3.165(13) 162.5 .
O21 H21B O4 0.85 2.65 3.447(11) 157.8 1_455
O21 H21A O8 0.85 2.50 3.307(11) 159.2 2_665
O20 H20B O11 0.85 1.94 2.674(5) 144.6 2_656
O10 H10A O4 0.85 1.88 2.643(5) 148.1 2_765
O10 H10A O3 0.85 2.47 3.195(5) 144.1 2_765
O10 H10B O2 0.85 1.96 2.694(6) 144.0 2_765

_refine_diff_density_max         1.694
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.142

# start Validation Reply Form
_vrf_PLAT910_complex_4           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          22 Note  
RESPONSE: Theta min = 2.80 deg. The theta value of the missing reflections 
are less than 2.80 deg. and therefore reflections 
were excluded.                                           
;
_vrf_PLAT420_complex_4           
;
PROBLEM:  D-H Without Acceptor       O21    --  H21B   ...     Please Check 
RESPONSE: no suitable H bonds for O21-H21B, O22-H22A and O22-H22B were found.                                             
;


####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1821223'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H55 Cl4 Dy2 Fe4 N13 O21'
_chemical_formula_weight         1984.37

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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 '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'

_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                   13.9055(6)
_cell_length_b                   15.7120(7)
_cell_length_c                   20.7958(10)
_cell_angle_alpha                81.299(2)
_cell_angle_beta                 83.309(2)
_cell_angle_gamma                65.9440(10)
_cell_volume                     4093.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      25.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_exptl_absorpt_coefficient_mu    2.694
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46802
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.703
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14388
_reflns_number_gt                11684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0283P)²+12.5946P] 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         14388
_refine_ls_number_parameters     932
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5687(4) 0.4768(4) 0.1063(3) 0.0298(12) Uani 1 1 d . . . . .
H1 H 0.5449 0.4528 0.0750 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5064(4) 0.5030(4) 0.1616(3) 0.0358(13) Uani 1 1 d . . . . .
H2 H 0.4408 0.4967 0.1684 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5387(4) 0.5383(4) 0.2073(3) 0.0390(14) Uani 1 1 d . . . . .
H3 H 0.4955 0.5578 0.2457 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6356(4) 0.5450(4) 0.1963(3) 0.0285(11) Uani 1 1 d . . . . .
H4 H 0.6608 0.5681 0.2275 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6954(3) 0.5174(3) 0.1391(2) 0.0167(9) Uani 1 1 d . . . . .
C6 C 0.8048(3) 0.5201(3) 0.1255(2) 0.0141(9) Uani 1 1 d . . . . .
C7 C 0.7985(3) 0.6169(3) 0.1368(2) 0.0156(9) Uani 1 1 d . . . . .
C8 C 0.7292(4) 0.6994(3) 0.1061(2) 0.0221(10) Uani 1 1 d . . . . .
H8 H 0.6846 0.6986 0.0750 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7257(4) 0.7831(3) 0.1212(2) 0.0285(12) Uani 1 1 d . . . . .
H9 H 0.6783 0.8409 0.1006 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7908(4) 0.7826(3) 0.1661(2) 0.0274(11) Uani 1 1 d . . . . .
H10 H 0.7886 0.8396 0.1776 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8594(4) 0.6972(3) 0.1940(2) 0.0255(11) Uani 1 1 d . . . . .
H11 H 0.9057 0.6965 0.2245 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5992(4) 0.6320(3) -0.0390(2) 0.0254(11) Uani 1 1 d . . . . .
H12 H 0.5601 0.6254 0.0006 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5545(4) 0.7087(3) -0.0839(2) 0.0283(11) Uani 1 1 d . . . . .
H13 H 0.4850 0.7536 -0.0758 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6117(4) 0.7193(3) -0.1406(2) 0.0250(11) Uani 1 1 d . . . . .
H14 H 0.5824 0.7721 -0.1720 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7121(4) 0.6528(3) -0.1519(2) 0.0221(10) Uani 1 1 d . . . . .
H15 H 0.7530 0.6591 -0.1908 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7520(3) 0.5765(3) -0.1050(2) 0.0146(9) Uani 1 1 d . . . . .
C17 C 0.8615(3) 0.4961(3) -0.1155(2) 0.0144(9) Uani 1 1 d . . . . .
C18 C 0.9141(4) 0.4346(3) -0.2851(2) 0.0191(10) Uani 1 1 d . . . . .
H18 H 0.9579 0.4429 -0.3221 0.023 Uiso 1 1 calc R U . . .
C19 C 0.8494(4) 0.3893(3) -0.2901(2) 0.0259(11) Uani 1 1 d . . . . .
H19 H 0.8463 0.3688 -0.3302 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7889(4) 0.3745(4) -0.2354(2) 0.0299(12) Uani 1 1 d . . . . .
H20 H 0.7443 0.3427 -0.2375 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7935(4) 0.4059(3) -0.1780(2) 0.0244(11) Uani 1 1 d . . . . .
H21 H 0.7534 0.3951 -0.1399 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8579(3) 0.4538(3) -0.1770(2) 0.0134(9) Uani 1 1 d . . . . .
C23 C 0.9018(4) 0.1970(3) 0.1526(2) 0.0197(10) Uani 1 1 d . . . . .
C24 C 0.8821(4) 0.1240(3) 0.1891(2) 0.0289(12) Uani 1 1 d . . . . .
H24 H 0.8407 0.0975 0.1729 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9234(5) 0.0904(4) 0.2493(3) 0.0384(14) Uani 1 1 d . . . . .
H25 H 0.9115 0.0398 0.2750 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9830(4) 0.1313(3) 0.2722(2) 0.0283(12) Uani 1 1 d . . . . .
H26 H 1.0125 0.1090 0.3136 0.034 Uiso 1 1 calc R U . . .
C27 C 0.9983(4) 0.2048(3) 0.2339(2) 0.0209(10) Uani 1 1 d . . . . .
C28 C 0.8591(4) 0.2376(3) 0.0858(2) 0.0224(10) Uani 1 1 d . . . . .
H28A H 0.8965 0.1915 0.0543 0.027 Uiso 1 1 calc R U . . .
H28B H 0.7832 0.2498 0.0878 0.027 Uiso 1 1 calc R U . . .
C29 C 1.0555(4) 0.2577(3) 0.2568(2) 0.0218(10) Uani 1 1 d . . . . .
H29A H 1.0222 0.2797 0.2992 0.026 Uiso 1 1 calc R U . . .
H29B H 1.1296 0.2142 0.2636 0.026 Uiso 1 1 calc R U . . .
C30 C 0.0138(4) 0.1344(4) 0.5600(3) 0.0346(13) Uani 1 1 d . . . . .
H30 H -0.0164 0.1348 0.5212 0.041 Uiso 1 1 calc R U . . .
C31 C -0.0519(4) 0.1647(4) 0.6138(3) 0.0420(15) Uani 1 1 d . . . . .
H31 H -0.1262 0.1879 0.6117 0.050 Uiso 1 1 calc R U . . .
C32 C -0.0087(4) 0.1611(4) 0.6710(3) 0.0363(13) Uani 1 1 d . . . . .
H32 H -0.0524 0.1791 0.7094 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0996(4) 0.1308(3) 0.6713(2) 0.0250(11) Uani 1 1 d . . . . .
H33 H 0.1314 0.1289 0.7098 0.030 Uiso 1 1 calc R U . . .
C34 C 0.1606(4) 0.1034(3) 0.6154(2) 0.0201(10) Uani 1 1 d . . . . .
C35 C 0.2816(3) 0.0679(3) 0.6132(2) 0.0166(9) Uani 1 1 d . . . . .
C36 C 0.3118(3) 0.1407(3) 0.6373(2) 0.0159(9) Uani 1 1 d . . . . .
C37 C 0.2743(4) 0.2335(3) 0.6107(2) 0.0230(10) Uani 1 1 d . . . . .
H37 H 0.2288 0.2545 0.5757 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3035(4) 0.2950(3) 0.6355(3) 0.0318(12) Uani 1 1 d . . . . .
H38 H 0.2779 0.3593 0.6183 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3702(4) 0.2624(3) 0.6854(3) 0.0324(12) Uani 1 1 d . . . . .
H39 H 0.3920 0.3037 0.7030 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4053(4) 0.1690(3) 0.7098(2) 0.0254(11) Uani 1 1 d . . . . .
H40 H 0.4518 0.1465 0.7443 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1442(4) 0.2540(3) 0.4405(2) 0.0261(11) Uani 1 1 d . . . . .
H41 H 0.0947 0.2595 0.4768 0.031 Uiso 1 1 calc R U . . .
C42 C 0.1398(4) 0.3334(3) 0.4007(2) 0.0300(12) Uani 1 1 d . . . . .
H42 H 0.0872 0.3928 0.4093 0.036 Uiso 1 1 calc R U . . .
C43 C 0.2109(4) 0.3268(3) 0.3489(2) 0.0264(11) Uani 1 1 d . . . . .
H43 H 0.2085 0.3815 0.3211 0.032 Uiso 1 1 calc R U . . .
C44 C 0.2872(4) 0.2390(3) 0.3372(2) 0.0235(11) Uani 1 1 d . . . . .
H44 H 0.3381 0.2325 0.3016 0.028 Uiso 1 1 calc R U . . .
C45 C 0.2872(3) 0.1613(3) 0.3787(2) 0.0167(9) Uani 1 1 d . . . . .
C46 C 0.3686(3) 0.0619(3) 0.3696(2) 0.0140(9) Uani 1 1 d . . . . .
C47 C 0.3549(3) 0.0404(3) 0.3018(2) 0.0161(9) Uani 1 1 d . . . . .
C48 C 0.2694(4) 0.0220(3) 0.2902(2) 0.0222(10) Uani 1 1 d . . . . .
H48 H 0.2194 0.0191 0.3247 0.027 Uiso 1 1 calc R U . . .
C49 C 0.2575(4) 0.0082(4) 0.2283(2) 0.0300(12) Uani 1 1 d . . . . .
H49 H 0.1995 -0.0046 0.2195 0.036 Uiso 1 1 calc R U . . .
C50 C 0.3319(4) 0.0134(4) 0.1789(2) 0.0297(12) Uani 1 1 d . . . . .
H50 H 0.3249 0.0048 0.1357 0.036 Uiso 1 1 calc R U . . .
C51 C 0.4148(4) 0.0308(4) 0.1929(2) 0.0289(12) Uani 1 1 d . . . . .
H51 H 0.4655 0.0339 0.1589 0.035 Uiso 1 1 calc R U . . .
C52 C 0.2458(4) -0.2122(3) 0.6108(2) 0.0219(10) Uani 1 1 d . . . . .
C53 C 0.1965(4) -0.2721(4) 0.6351(2) 0.0291(12) Uani 1 1 d . . . . .
H53 H 0.1462 -0.2782 0.6108 0.035 Uiso 1 1 calc R U . . .
C54 C 0.2221(4) -0.3235(4) 0.6960(3) 0.0329(13) Uani 1 1 d . . . . .
H54 H 0.1910 -0.3666 0.7130 0.039 Uiso 1 1 calc R U . . .
C55 C 0.2919(4) -0.3117(3) 0.7312(2) 0.0273(11) Uani 1 1 d . . . . .
H55 H 0.3066 -0.3437 0.7738 0.033 Uiso 1 1 calc R U . . .
C56 C 0.3412(4) -0.2521(3) 0.7038(2) 0.0223(10) Uani 1 1 d . . . . .
C57 C 0.2197(4) -0.1506(3) 0.5465(2) 0.0251(11) Uani 1 1 d . . . . .
H57A H 0.2356 -0.1907 0.5110 0.030 Uiso 1 1 calc R U . . .
H57B H 0.1433 -0.1104 0.5476 0.030 Uiso 1 1 calc R U . . .
C58 C 0.4208(4) -0.2378(3) 0.7393(2) 0.0242(11) Uani 1 1 d . . . . .
H58A H 0.3872 -0.2127 0.7809 0.029 Uiso 1 1 calc R U . . .
H58B H 0.4797 -0.2991 0.7498 0.029 Uiso 1 1 calc R U . . .
C59 C 0.9770(8) 0.2127(7) 0.9251(4) 0.100(2) Uani 1 1 d D . . . .
H59A H 1.0432 0.1844 0.9473 0.150 Uiso 1 1 calc R U . . .
H59B H 0.9198 0.2061 0.9549 0.150 Uiso 1 1 calc R U . . .
H59C H 0.9607 0.2794 0.9116 0.150 Uiso 1 1 calc R U . . .
C60 C 0.9879(8) 0.1657(7) 0.8682(4) 0.100(2) Uani 1 1 d D . . . .
Cl1 Cl 0.67676(10) 0.36528(9) -0.02018(6) 0.0280(3) Uani 1 1 d . . . . .
Cl2 Cl 0.90444(9) 0.47636(8) 0.31903(5) 0.0232(2) Uani 1 1 d . . . . .
Cl3 Cl 0.10313(9) 0.02428(9) 0.43178(6) 0.0272(3) Uani 1 1 d . . . . .
Cl4 Cl 0.34979(10) -0.03835(9) 0.81573(6) 0.0292(3) Uani 1 1 d . . . . .
Dy1 Dy 1.00883(2) 0.35019(2) 0.10069(2) 0.01488(6) Uani 1 1 d . . . . .
Dy2 Dy 0.43120(2) -0.12841(2) 0.58621(2) 0.01643(6) Uani 1 1 d . . . . .
Fe1 Fe 0.77960(5) 0.43548(4) 0.01298(3) 0.01426(13) Uani 1 1 d . . . . .
Fe2 Fe 0.97612(5) 0.47144(4) 0.21379(3) 0.01253(13) Uani 1 1 d . . . . .
Fe3 Fe 0.23683(5) 0.03288(4) 0.48510(3) 0.01544(14) Uani 1 1 d . . . . .
Fe4 Fe 0.43211(5) -0.04470(4) 0.71306(3) 0.01586(14) Uani 1 1 d . . . . .
N1 N 0.6630(3) 0.4839(3) 0.09435(18) 0.0197(8) Uani 1 1 d . . . . .
N2 N 0.8638(3) 0.6148(2) 0.18012(17) 0.0163(8) Uani 1 1 d . . . . .
N3 N 0.6969(3) 0.5661(3) -0.04947(17) 0.0177(8) Uani 1 1 d . . . . .
N4 N 0.9176(3) 0.4675(2) -0.22936(16) 0.0145(8) Uani 1 1 d . . . . .
N5 N 0.9601(3) 0.2354(2) 0.17421(17) 0.0174(8) Uani 1 1 d . . . . .
N6 N 1.1869(3) 0.1863(3) 0.05757(19) 0.0275(10) Uani 1 1 d . . . . .
N7 N 0.1200(3) 0.1038(3) 0.56003(19) 0.0218(9) Uani 1 1 d . . . . .
N8 N 0.3756(3) 0.1086(3) 0.68633(18) 0.0196(8) Uani 1 1 d . . . . .
N9 N 0.2173(3) 0.1678(2) 0.42941(17) 0.0171(8) Uani 1 1 d . . . . .
N10 N 0.4277(3) 0.0438(3) 0.25403(17) 0.0191(8) Uani 1 1 d . . . . .
N11 N 0.3192(3) -0.2055(2) 0.64419(17) 0.0174(8) Uani 1 1 d . . . . .
N12 N 0.5528(4) -0.3102(3) 0.5373(2) 0.0398(12) Uani 1 1 d . . . . .
N13 N 0.9998(8) 0.1358(7) 0.8216(3) 0.118(3) Uani 1 1 d D . . . .
O1 O 0.8439(2) 0.5006(2) 0.06108(13) 0.0138(6) Uani 1 1 d . . . . .
O2 O 0.8720(2) 0.45118(19) 0.16917(13) 0.0127(6) Uani 1 1 d . . . . .
O3 O 0.8787(2) 0.42739(19) -0.06214(13) 0.0139(6) Uani 1 1 d . . . . .
O4 O 0.9411(2) 0.52992(19) -0.12584(13) 0.0118(6) Uani 1 1 d . . . . .
O5 O 0.8725(2) 0.3223(2) 0.06386(14) 0.0160(6) Uani 1 1 d . . . . .
O6 O 1.0543(2) 0.33543(19) 0.21252(14) 0.0151(6) Uani 1 1 d . . . . .
O7 O 1.0940(3) 0.1971(2) 0.04991(18) 0.0329(8) Uani 1 1 d . . . . .
O8 O 1.1973(3) 0.2414(3) 0.09163(18) 0.0375(9) Uani 1 1 d . . . . .
O9 O 1.2637(3) 0.1255(3) 0.03269(19) 0.0454(10) Uani 1 1 d . . . . .
O10 O 1.0583(2) 0.3885(2) -0.00828(14) 0.0170(6) Uani 1 1 d . . . . .
H10B H 1.0799 0.3421 -0.0303 0.020 Uiso 1 1 d R U . . .
H10A H 1.1036 0.4127 -0.0116 0.020 Uiso 1 1 d R U . . .
O11 O 0.3257(2) 0.04840(19) 0.55008(14) 0.0146(6) Uani 1 1 d . . . . .
O12 O 0.3183(2) -0.01570(19) 0.65581(13) 0.0147(6) Uani 1 1 d . . . . .
O13 O 0.3503(2) -0.00168(19) 0.41748(14) 0.0146(6) Uani 1 1 d . . . . .
O14 O 0.4708(2) 0.0589(2) 0.36957(14) 0.0148(6) Uani 1 1 d . . . . .
O15 O 0.2775(2) -0.0930(2) 0.53299(14) 0.0169(6) Uani 1 1 d . . . . .
O16 O 0.4617(2) -0.1753(2) 0.70216(14) 0.0176(7) Uani 1 1 d . . . . .
O17 O 0.4580(3) -0.2663(2) 0.52638(18) 0.0334(8) Uani 1 1 d . . . . .
O18 O 0.5877(4) -0.2794(3) 0.5777(2) 0.0648(15) Uani 1 1 d . . . . .
O19 O 0.6088(4) -0.3785(3) 0.5093(3) 0.0743(16) Uani 1 1 d . . . . .
O20 O 0.5164(2) -0.1057(2) 0.48416(14) 0.0171(7) Uani 1 1 d . . . . .
H20B H 0.5232 -0.1460 0.4591 0.021 Uiso 1 1 d R U . . .
H20A H 0.5756 -0.1034 0.4875 0.021 Uiso 1 1 d R U . . .
O21 O 0.3631(5) 0.7905(6) 0.3835(4) 0.130(3) Uani 1 1 d . . . . .
H21A H 0.3534 0.8477 0.3826 0.156 Uiso 1 1 d R U . . .
H21B H 0.3892 0.7617 0.4194 0.156 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(6) . ?
C1 C2 1.365(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.336(6) . ?
C5 C6 1.531(6) . ?
C6 O2 1.396(5) . ?
C6 O1 1.414(5) . ?
C6 C7 1.540(6) . ?
C7 N2 1.339(6) . ?
C7 C8 1.375(6) . ?
C8 C9 1.379(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9500 . ?
C11 N2 1.344(6) . ?
C11 H11 0.9500 . ?
C12 N3 1.348(6) . ?
C12 C13 1.376(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 N3 1.336(6) . ?
C16 C17 1.549(6) . ?
C17 O4 1.393(5) . ?
C17 O3 1.395(5) . ?
C17 C22 1.541(6) . ?
C18 N4 1.353(5) . ?
C18 C19 1.376(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 N4 1.336(5) . ?
C23 N5 1.338(6) . ?
C23 C24 1.381(6) . ?
C23 C28 1.519(6) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(6) . ?
C26 H26 0.9500 . ?
C27 N5 1.348(6) . ?
C27 C29 1.516(6) . ?
C28 O5 1.419(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O6 1.410(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N7 1.354(6) . ?
C30 C31 1.372(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(7) . ?
C33 H33 0.9500 . ?
C34 N7 1.337(6) . ?
C34 C35 1.539(6) . ?
C35 O11 1.405(5) . ?
C35 O12 1.406(5) . ?
C35 C36 1.534(6) . ?
C36 N8 1.331(6) . ?
C36 C37 1.381(6) . ?
C37 C38 1.373(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(7) . ?
C39 H39 0.9500 . ?
C40 N8 1.348(6) . ?
C40 H40 0.9500 . ?
C41 N9 1.354(6) . ?
C41 C42 1.372(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.361(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 N9 1.334(6) . ?
C45 C46 1.535(6) . ?
C46 O13 1.379(5) . ?
C46 O14 1.402(5) . ?
C46 C47 1.548(6) . ?
C47 N10 1.345(6) . ?
C47 C48 1.385(6) . ?
C48 C49 1.378(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.360(7) . ?
C50 H50 0.9500 . ?
C51 N10 1.360(6) . ?
C51 H51 0.9500 . ?
C52 N11 1.344(6) . ?
C52 C53 1.384(6) . ?
C52 C57 1.515(6) . ?
C53 C54 1.394(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.365(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(6) . ?
C55 H55 0.9500 . ?
C56 N11 1.341(6) . ?
C56 C58 1.505(6) . ?
C57 O15 1.418(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O16 1.416(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.450(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N13 1.107(7) . ?
Cl1 Fe1 2.3418(12) . ?
Cl2 Fe2 2.2954(12) . ?
Cl3 Fe3 2.3313(12) . ?
Cl4 Fe4 2.2981(13) . ?
Dy1 O5 2.342(3) . ?
Dy1 O10 2.352(3) . ?
Dy1 O2 2.399(3) . ?
Dy1 O4 2.400(3) 2_765 ?
Dy1 O6 2.434(3) . ?
Dy1 N5 2.443(3) . ?
Dy1 O8 2.481(3) . ?
Dy1 O7 2.541(3) . ?
Dy1 O1 2.638(3) . ?
Dy1 N6 2.924(4) . ?
Dy2 O15 2.344(3) . ?
Dy2 O20 2.359(3) . ?
Dy2 O12 2.382(3) . ?
Dy2 O14 2.388(3) 2_656 ?
Dy2 O16 2.446(3) . ?
Dy2 N11 2.451(3) . ?
Dy2 O18 2.494(4) . ?
Dy2 O17 2.536(3) . ?
Dy2 O11 2.596(3) . ?
Dy2 N12 2.932(4) . ?
Fe1 O3 1.942(3) . ?
Fe1 O5 1.956(3) . ?
Fe1 O1 2.028(3) . ?
Fe1 N1 2.194(4) . ?
Fe1 N3 2.199(4) . ?
Fe2 O2 1.958(3) . ?
Fe2 O6 1.966(3) . ?
Fe2 O4 2.043(3) 2_765 ?
Fe2 N4 2.138(3) 2_765 ?
Fe2 N2 2.217(4) . ?
Fe3 O13 1.944(3) . ?
Fe3 O15 1.961(3) . ?
Fe3 O11 2.036(3) . ?
Fe3 N7 2.184(4) . ?
Fe3 N9 2.184(4) . ?
Fe4 O12 1.954(3) . ?
Fe4 O16 1.965(3) . ?
Fe4 O14 2.039(3) 2_656 ?
Fe4 N10 2.146(4) 2_656 ?
Fe4 N8 2.209(4) . ?
N4 Fe2 2.138(3) 2_765 ?
N6 O9 1.228(5) . ?
N6 O8 1.258(5) . ?
N6 O7 1.259(5) . ?
N10 Fe4 2.146(4) 2_656 ?
N12 O19 1.224(6) . ?
N12 O17 1.244(6) . ?
N12 O18 1.259(6) . ?
O4 Fe2 2.043(3) 2_765 ?
O4 Dy1 2.400(3) 2_765 ?
O10 H10B 0.8499 . ?
O10 H10A 0.8500 . ?
O14 Fe4 2.039(3) 2_656 ?
O14 Dy2 2.388(3) 2_656 ?
O20 H20B 0.8499 . ?
O20 H20A 0.8500 . ?
O21 H21A 0.8501 . ?
O21 H21B 0.8500 . ?

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
N1 C1 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 118.4(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 116.4(4) . . ?
C4 C5 C6 121.2(4) . . ?
O2 C6 O1 109.1(3) . . ?
O2 C6 C5 107.6(3) . . ?
O1 C6 C5 110.6(3) . . ?
O2 C6 C7 109.3(3) . . ?
O1 C6 C7 110.7(3) . . ?
C5 C6 C7 109.5(3) . . ?
N2 C7 C8 122.5(4) . . ?
N2 C7 C6 114.9(4) . . ?
C8 C7 C6 122.5(4) . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N2 C11 C10 122.9(4) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N3 C12 C13 122.1(5) . . ?
N3 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 118.4(4) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
N3 C16 C15 122.2(4) . . ?
N3 C16 C17 116.2(4) . . ?
C15 C16 C17 121.6(4) . . ?
O4 C17 O3 111.8(3) . . ?
O4 C17 C22 108.8(3) . . ?
O3 C17 C22 109.0(3) . . ?
O4 C17 C16 111.1(3) . . ?
O3 C17 C16 109.0(3) . . ?
C22 C17 C16 107.0(3) . . ?
N4 C18 C19 122.2(4) . . ?
N4 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 118.4(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 118.7(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
N4 C22 C21 121.9(4) . . ?
N4 C22 C17 116.8(3) . . ?
C21 C22 C17 121.3(4) . . ?
N5 C23 C24 121.7(4) . . ?
N5 C23 C28 116.3(4) . . ?
C24 C23 C28 122.0(4) . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N5 C27 C26 121.5(4) . . ?
N5 C27 C29 116.2(4) . . ?
C26 C27 C29 122.3(4) . . ?
O5 C28 C23 111.1(3) . . ?
O5 C28 H28A 109.4 . . ?
C23 C28 H28A 109.4 . . ?
O5 C28 H28B 109.4 . . ?
C23 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O6 C29 C27 113.2(3) . . ?
O6 C29 H29A 108.9 . . ?
C27 C29 H29A 108.9 . . ?
O6 C29 H29B 108.9 . . ?
C27 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N7 C30 C31 122.6(5) . . ?
N7 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C32 119.2(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 118.5(5) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N7 C34 C33 122.9(4) . . ?
N7 C34 C35 115.7(4) . . ?
C33 C34 C35 121.4(4) . . ?
O11 C35 O12 108.8(3) . . ?
O11 C35 C36 111.6(3) . . ?
O12 C35 C36 109.1(3) . . ?
O11 C35 C34 110.7(3) . . ?
O12 C35 C34 107.2(3) . . ?
C36 C35 C34 109.3(4) . . ?
N8 C36 C37 122.3(4) . . ?
N8 C36 C35 115.3(4) . . ?
C37 C36 C35 122.4(4) . . ?
C38 C37 C36 119.1(5) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 119.2(5) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 119.1(5) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
N8 C40 C39 122.1(5) . . ?
N8 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
N9 C41 C42 121.9(5) . . ?
N9 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 119.0(5) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 118.5(5) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
N9 C45 C44 122.4(4) . . ?
N9 C45 C46 115.7(4) . . ?
C44 C45 C46 121.9(4) . . ?
O13 C46 O14 112.2(3) . . ?
O13 C46 C45 109.7(3) . . ?
O14 C46 C45 109.7(3) . . ?
O13 C46 C47 109.8(3) . . ?
O14 C46 C47 108.0(3) . . ?
C45 C46 C47 107.3(3) . . ?
N10 C47 C48 121.5(4) . . ?
N10 C47 C46 116.8(4) . . ?
C48 C47 C46 121.6(4) . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 118.7(5) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
N10 C51 C50 122.2(5) . . ?
N10 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
N11 C52 C53 120.9(4) . . ?
N11 C52 C57 116.8(4) . . ?
C53 C52 C57 122.2(4) . . ?
C52 C53 C54 118.5(5) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 119.1(5) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
N11 C56 C55 120.6(4) . . ?
N11 C56 C58 117.5(4) . . ?
C55 C56 C58 121.8(4) . . ?
O15 C57 C52 112.0(4) . . ?
O15 C57 H57A 109.2 . . ?
C52 C57 H57A 109.2 . . ?
O15 C57 H57B 109.2 . . ?
C52 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
O16 C58 C56 112.3(4) . . ?
O16 C58 H58A 109.1 . . ?
C56 C58 H58A 109.1 . . ?
O16 C58 H58B 109.1 . . ?
C56 C58 H58B 109.1 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N13 C60 C59 173.2(12) . . ?
O5 Dy1 O10 88.96(10) . . ?
O5 Dy1 O2 84.79(10) . . ?
O10 Dy1 O2 127.04(10) . . ?
O5 Dy1 O4 144.13(10) . 2_765 ?
O10 Dy1 O4 86.07(9) . 2_765 ?
O2 Dy1 O4 70.42(9) . 2_765 ?
O5 Dy1 O6 128.00(10) . . ?
O10 Dy1 O6 143.04(10) . . ?
O2 Dy1 O6 65.43(9) . . ?
O4 Dy1 O6 64.53(9) 2_765 . ?
O5 Dy1 N5 66.87(11) . . ?
O10 Dy1 N5 143.67(11) . . ?
O2 Dy1 N5 79.26(11) . . ?
O4 Dy1 N5 129.45(10) 2_765 . ?
O6 Dy1 N5 66.35(10) . . ?
O5 Dy1 O8 123.44(11) . . ?
O10 Dy1 O8 77.88(11) . . ?
O2 Dy1 O8 145.11(10) . . ?
O4 Dy1 O8 90.11(11) 2_765 . ?
O6 Dy1 O8 80.19(11) . . ?
N5 Dy1 O8 92.82(13) . . ?
O5 Dy1 O7 73.00(11) . . ?
O10 Dy1 O7 73.41(11) . . ?
O2 Dy1 O7 150.06(10) . . ?
O4 Dy1 O7 138.06(10) 2_765 . ?
O6 Dy1 O7 113.31(11) . . ?
N5 Dy1 O7 73.73(12) . . ?
O8 Dy1 O7 50.47(11) . . ?
O5 Dy1 O1 64.16(9) . . ?
O10 Dy1 O1 76.32(9) . . ?
O2 Dy1 O1 53.80(9) . . ?
O4 Dy1 O1 80.18(9) 2_765 . ?
O6 Dy1 O1 116.96(9) . . ?
N5 Dy1 O1 112.89(11) . . ?
O8 Dy1 O1 152.95(11) . . ?
O7 Dy1 O1 127.18(10) . . ?
O5 Dy1 N6 98.37(11) . . ?
O10 Dy1 N6 71.83(10) . . ?
O2 Dy1 N6 161.06(10) . . ?
O4 Dy1 N6 113.56(11) 2_765 . ?
O6 Dy1 N6 98.80(10) . . ?
N5 Dy1 N6 84.81(12) . . ?
O8 Dy1 N6 25.25(11) . . ?
O7 Dy1 N6 25.42(11) . . ?
O1 Dy1 N6 143.91(10) . . ?
O15 Dy2 O20 88.85(10) . . ?
O15 Dy2 O12 84.78(10) . . ?
O20 Dy2 O12 129.50(10) . . ?
O15 Dy2 O14 143.04(10) . 2_656 ?
O20 Dy2 O14 87.28(10) . 2_656 ?
O12 Dy2 O14 69.89(10) . 2_656 ?
O15 Dy2 O16 128.58(10) . . ?
O20 Dy2 O16 142.50(10) . . ?
O12 Dy2 O16 65.55(10) . . ?
O14 Dy2 O16 64.72(9) 2_656 . ?
O15 Dy2 N11 67.21(11) . . ?
O20 Dy2 N11 143.42(11) . . ?
O12 Dy2 N11 77.43(11) . . ?
O14 Dy2 N11 128.55(11) 2_656 . ?
O16 Dy2 N11 65.95(11) . . ?
O15 Dy2 O18 121.67(12) . . ?
O20 Dy2 O18 75.56(14) . . ?
O12 Dy2 O18 146.44(12) . . ?
O14 Dy2 O18 92.78(12) 2_656 . ?
O16 Dy2 O18 81.16(13) . . ?
N11 Dy2 O18 93.38(16) . . ?
O15 Dy2 O17 71.71(11) . . ?
O20 Dy2 O17 73.68(11) . . ?
O12 Dy2 O17 147.31(11) . . ?
O14 Dy2 O17 140.96(11) 2_656 . ?
O16 Dy2 O17 112.18(11) . . ?
N11 Dy2 O17 72.71(12) . . ?
O18 Dy2 O17 49.97(12) . . ?
O15 Dy2 O11 64.61(9) . . ?
O20 Dy2 O11 77.71(9) . . ?
O12 Dy2 O11 54.45(9) . . ?
O14 Dy2 O11 78.67(9) 2_656 . ?
O16 Dy2 O11 117.30(9) . . ?
N11 Dy2 O11 112.66(11) . . ?
O18 Dy2 O11 152.28(15) . . ?
O17 Dy2 O11 127.52(11) . . ?
O15 Dy2 N12 96.52(12) . . ?
O20 Dy2 N12 70.46(12) . . ?
O12 Dy2 N12 160.03(12) . . ?
O14 Dy2 N12 116.53(12) 2_656 . ?
O16 Dy2 N12 99.12(12) . . ?
N11 Dy2 N12 84.69(13) . . ?
O18 Dy2 N12 25.22(13) . . ?
O17 Dy2 N12 24.98(12) . . ?
O11 Dy2 N12 143.36(11) . . ?
O3 Fe1 O5 95.70(12) . . ?
O3 Fe1 O1 92.85(11) . . ?
O5 Fe1 O1 83.63(11) . . ?
O3 Fe1 N1 164.60(13) . . ?
O5 Fe1 N1 94.82(13) . . ?
O1 Fe1 N1 77.18(12) . . ?
O3 Fe1 N3 77.33(13) . . ?
O5 Fe1 N3 171.34(13) . . ?
O1 Fe1 N3 91.52(12) . . ?
N1 Fe1 N3 91.07(14) . . ?
O3 Fe1 Cl1 101.09(9) . . ?
O5 Fe1 Cl1 95.42(9) . . ?
O1 Fe1 Cl1 166.06(9) . . ?
N1 Fe1 Cl1 89.07(10) . . ?
N3 Fe1 Cl1 91.01(10) . . ?
O2 Fe2 O6 83.47(12) . . ?
O2 Fe2 O4 87.48(11) . 2_765 ?
O6 Fe2 O4 80.11(11) . 2_765 ?
O2 Fe2 N4 157.47(12) . 2_765 ?
O6 Fe2 N4 109.24(13) . 2_765 ?
O4 Fe2 N4 76.91(12) 2_765 2_765 ?
O2 Fe2 N2 75.71(12) . . ?
O6 Fe2 N2 156.65(13) . . ?
O4 Fe2 N2 88.45(12) 2_765 . ?
N4 Fe2 N2 87.57(13) 2_765 . ?
O2 Fe2 Cl2 101.64(9) . . ?
O6 Fe2 Cl2 100.62(9) . . ?
O4 Fe2 Cl2 170.88(8) 2_765 . ?
N4 Fe2 Cl2 94.36(10) 2_765 . ?
N2 Fe2 Cl2 93.89(10) . . ?
O13 Fe3 O15 96.05(12) . . ?
O13 Fe3 O11 94.57(12) . . ?
O15 Fe3 O11 82.97(12) . . ?
O13 Fe3 N7 164.79(13) . . ?
O15 Fe3 N7 95.20(14) . . ?
O11 Fe3 N7 76.68(13) . . ?
O13 Fe3 N9 77.11(13) . . ?
O15 Fe3 N9 171.27(13) . . ?
O11 Fe3 N9 92.09(12) . . ?
N7 Fe3 N9 90.63(14) . . ?
O13 Fe3 Cl3 99.62(9) . . ?
O15 Fe3 Cl3 95.01(9) . . ?
O11 Fe3 Cl3 165.80(9) . . ?
N7 Fe3 Cl3 89.55(10) . . ?
N9 Fe3 Cl3 91.52(10) . . ?
O12 Fe4 O16 83.68(12) . . ?
O12 Fe4 O14 86.36(12) . 2_656 ?
O16 Fe4 O14 80.52(12) . 2_656 ?
O12 Fe4 N10 158.19(13) . 2_656 ?
O16 Fe4 N10 107.15(13) . 2_656 ?
O14 Fe4 N10 77.14(13) 2_656 2_656 ?
O12 Fe4 N8 76.02(13) . . ?
O16 Fe4 N8 156.92(13) . . ?
O14 Fe4 N8 87.26(13) 2_656 . ?
N10 Fe4 N8 88.89(14) 2_656 . ?
O12 Fe4 Cl4 103.76(9) . . ?
O16 Fe4 Cl4 99.16(9) . . ?
O14 Fe4 Cl4 169.81(9) 2_656 . ?
N10 Fe4 Cl4 93.34(11) 2_656 . ?
N8 Fe4 Cl4 96.27(10) . . ?
C5 N1 C1 117.9(4) . . ?
C5 N1 Fe1 114.0(3) . . ?
C1 N1 Fe1 127.9(3) . . ?
C7 N2 C11 117.9(4) . . ?
C7 N2 Fe2 113.7(3) . . ?
C11 N2 Fe2 128.2(3) . . ?
C16 N3 C12 118.6(4) . . ?
C16 N3 Fe1 113.4(3) . . ?
C12 N3 Fe1 128.0(3) . . ?
C22 N4 C18 118.9(4) . . ?
C22 N4 Fe2 115.5(3) . 2_765 ?
C18 N4 Fe2 125.2(3) . 2_765 ?
C23 N5 C27 119.7(4) . . ?
C23 N5 Dy1 119.1(3) . . ?
C27 N5 Dy1 121.0(3) . . ?
O9 N6 O8 121.6(4) . . ?
O9 N6 O7 121.8(4) . . ?
O8 N6 O7 116.6(4) . . ?
O9 N6 Dy1 171.5(3) . . ?
O8 N6 Dy1 57.2(2) . . ?
O7 N6 Dy1 60.0(2) . . ?
C34 N7 C30 117.5(4) . . ?
C34 N7 Fe3 114.4(3) . . ?
C30 N7 Fe3 127.3(3) . . ?
C36 N8 C40 118.3(4) . . ?
C36 N8 Fe4 113.7(3) . . ?
C40 N8 Fe4 127.6(3) . . ?
C45 N9 C41 118.4(4) . . ?
C45 N9 Fe3 113.7(3) . . ?
C41 N9 Fe3 127.9(3) . . ?
C47 N10 C51 118.5(4) . . ?
C47 N10 Fe4 114.6(3) . 2_656 ?
C51 N10 Fe4 125.9(3) . 2_656 ?
C56 N11 C52 120.6(4) . . ?
C56 N11 Dy2 120.7(3) . . ?
C52 N11 Dy2 117.9(3) . . ?
O19 N12 O17 121.5(5) . . ?
O19 N12 O18 122.4(5) . . ?
O17 N12 O18 116.1(4) . . ?
O19 N12 Dy2 170.3(5) . . ?
O17 N12 Dy2 59.4(2) . . ?
O18 N12 Dy2 57.6(2) . . ?
C6 O1 Fe1 118.8(2) . . ?
C6 O1 Dy1 93.0(2) . . ?
Fe1 O1 Dy1 97.23(11) . . ?
C6 O2 Fe2 122.8(2) . . ?
C6 O2 Dy1 104.2(2) . . ?
Fe2 O2 Dy1 91.08(11) . . ?
C17 O3 Fe1 124.1(3) . . ?
C17 O4 Fe2 121.4(2) . 2_765 ?
C17 O4 Dy1 143.6(3) . 2_765 ?
Fe2 O4 Dy1 89.04(10) 2_765 2_765 ?
C28 O5 Fe1 129.1(3) . . ?
C28 O5 Dy1 120.5(2) . . ?
Fe1 O5 Dy1 109.79(12) . . ?
C29 O6 Fe2 132.5(3) . . ?
C29 O6 Dy1 120.2(2) . . ?
Fe2 O6 Dy1 89.88(10) . . ?
N6 O7 Dy1 94.6(3) . . ?
N6 O8 Dy1 97.5(3) . . ?
Dy1 O10 H10B 112.6 . . ?
Dy1 O10 H10A 112.7 . . ?
H10B O10 H10A 110.3 . . ?
C35 O11 Fe3 119.0(2) . . ?
C35 O11 Dy2 93.6(2) . . ?
Fe3 O11 Dy2 97.57(11) . . ?
C35 O12 Fe4 122.0(3) . . ?
C35 O12 Dy2 103.1(2) . . ?
Fe4 O12 Dy2 91.65(11) . . ?
C46 O13 Fe3 123.8(3) . . ?
C46 O14 Fe4 121.7(2) . 2_656 ?
C46 O14 Dy2 142.0(2) . 2_656 ?
Fe4 O14 Dy2 89.41(10) 2_656 2_656 ?
C57 O15 Fe3 129.2(3) . . ?
C57 O15 Dy2 121.1(3) . . ?
Fe3 O15 Dy2 108.63(12) . . ?
C58 O16 Fe4 129.3(3) . . ?
C58 O16 Dy2 120.9(3) . . ?
Fe4 O16 Dy2 89.49(10) . . ?
N12 O17 Dy2 95.6(3) . . ?
N12 O18 Dy2 97.2(3) . . ?
Dy2 O20 H20B 112.9 . . ?
Dy2 O20 H20A 112.8 . . ?
H20B O20 H20A 110.3 . . ?
H21A O21 H21B 107.9 . . ?

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
N1 C1 C2 C3 0.3(9) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C3 C4 C5 N1 -0.6(7) . . . . ?
C3 C4 C5 C6 -177.9(4) . . . . ?
N1 C5 C6 O2 -108.9(4) . . . . ?
C4 C5 C6 O2 68.5(5) . . . . ?
N1 C5 C6 O1 10.1(5) . . . . ?
C4 C5 C6 O1 -172.4(4) . . . . ?
N1 C5 C6 C7 132.4(4) . . . . ?
C4 C5 C6 C7 -50.1(5) . . . . ?
O2 C6 C7 N2 5.9(5) . . . . ?
O1 C6 C7 N2 -114.3(4) . . . . ?
C5 C6 C7 N2 123.5(4) . . . . ?
O2 C6 C7 C8 -172.5(4) . . . . ?
O1 C6 C7 C8 67.4(5) . . . . ?
C5 C6 C7 C8 -54.9(5) . . . . ?
N2 C7 C8 C9 -1.0(7) . . . . ?
C6 C7 C8 C9 177.2(4) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C9 C10 C11 N2 -1.3(8) . . . . ?
N3 C12 C13 C14 -1.2(7) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 N3 -0.6(7) . . . . ?
C14 C15 C16 C17 176.6(4) . . . . ?
N3 C16 C17 O4 -123.5(4) . . . . ?
C15 C16 C17 O4 59.2(5) . . . . ?
N3 C16 C17 O3 0.2(5) . . . . ?
C15 C16 C17 O3 -177.2(4) . . . . ?
N3 C16 C17 C22 117.9(4) . . . . ?
C15 C16 C17 C22 -59.5(5) . . . . ?
N4 C18 C19 C20 -2.3(7) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
C19 C20 C21 C22 1.2(8) . . . . ?
C20 C21 C22 N4 -2.0(7) . . . . ?
C20 C21 C22 C17 176.2(4) . . . . ?
O4 C17 C22 N4 -8.5(5) . . . . ?
O3 C17 C22 N4 -130.6(4) . . . . ?
C16 C17 C22 N4 111.6(4) . . . . ?
O4 C17 C22 C21 173.1(4) . . . . ?
O3 C17 C22 C21 51.0(5) . . . . ?
C16 C17 C22 C21 -66.7(5) . . . . ?
N5 C23 C24 C25 0.3(8) . . . . ?
C28 C23 C24 C25 179.8(5) . . . . ?
C23 C24 C25 C26 0.7(9) . . . . ?
C24 C25 C26 C27 0.3(9) . . . . ?
C25 C26 C27 N5 -2.2(8) . . . . ?
C25 C26 C27 C29 175.7(5) . . . . ?
N5 C23 C28 O5 -11.6(6) . . . . ?
C24 C23 C28 O5 168.8(4) . . . . ?
N5 C27 C29 O6 3.4(6) . . . . ?
C26 C27 C29 O6 -174.7(4) . . . . ?
N7 C30 C31 C32 -2.4(9) . . . . ?
C30 C31 C32 C33 2.8(8) . . . . ?
C31 C32 C33 C34 -1.4(7) . . . . ?
C32 C33 C34 N7 -0.7(7) . . . . ?
C32 C33 C34 C35 -179.2(4) . . . . ?
N7 C34 C35 O11 4.1(5) . . . . ?
C33 C34 C35 O11 -177.2(4) . . . . ?
N7 C34 C35 O12 -114.4(4) . . . . ?
C33 C34 C35 O12 64.3(5) . . . . ?
N7 C34 C35 C36 127.5(4) . . . . ?
C33 C34 C35 C36 -53.8(5) . . . . ?
O11 C35 C36 N8 -112.2(4) . . . . ?
O12 C35 C36 N8 8.1(5) . . . . ?
C34 C35 C36 N8 125.0(4) . . . . ?
O11 C35 C36 C37 68.8(5) . . . . ?
O12 C35 C36 C37 -170.9(4) . . . . ?
C34 C35 C36 C37 -54.0(5) . . . . ?
N8 C36 C37 C38 0.0(7) . . . . ?
C35 C36 C37 C38 179.0(4) . . . . ?
C36 C37 C38 C39 0.8(8) . . . . ?
C37 C38 C39 C40 -0.6(8) . . . . ?
C38 C39 C40 N8 -0.4(8) . . . . ?
N9 C41 C42 C43 -0.7(8) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C43 C44 C45 N9 -0.4(7) . . . . ?
C43 C44 C45 C46 -179.8(4) . . . . ?
N9 C45 C46 O13 0.5(5) . . . . ?
C44 C45 C46 O13 180.0(4) . . . . ?
N9 C45 C46 O14 -123.1(4) . . . . ?
C44 C45 C46 O14 56.4(5) . . . . ?
N9 C45 C46 C47 119.8(4) . . . . ?
C44 C45 C46 C47 -60.8(5) . . . . ?
O13 C46 C47 N10 -136.5(4) . . . . ?
O14 C46 C47 N10 -13.9(5) . . . . ?
C45 C46 C47 N10 104.4(4) . . . . ?
O13 C46 C47 C48 45.9(5) . . . . ?
O14 C46 C47 C48 168.6(4) . . . . ?
C45 C46 C47 C48 -73.2(5) . . . . ?
N10 C47 C48 C49 -0.9(7) . . . . ?
C46 C47 C48 C49 176.5(4) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C48 C49 C50 C51 0.8(8) . . . . ?
C49 C50 C51 N10 -0.2(8) . . . . ?
N11 C52 C53 C54 2.0(8) . . . . ?
C57 C52 C53 C54 -177.4(5) . . . . ?
C52 C53 C54 C55 2.1(8) . . . . ?
C53 C54 C55 C56 -3.6(8) . . . . ?
C54 C55 C56 N11 1.2(8) . . . . ?
C54 C55 C56 C58 -178.5(5) . . . . ?
N11 C52 C57 O15 -1.4(6) . . . . ?
C53 C52 C57 O15 177.9(4) . . . . ?
N11 C56 C58 O16 -0.4(6) . . . . ?
C55 C56 C58 O16 179.3(4) . . . . ?
C4 C5 N1 C1 -0.3(6) . . . . ?
C6 C5 N1 C1 177.2(4) . . . . ?
C4 C5 N1 Fe1 -175.2(4) . . . . ?
C6 C5 N1 Fe1 2.2(5) . . . . ?
C2 C1 N1 C5 0.4(7) . . . . ?
C2 C1 N1 Fe1 174.6(4) . . . . ?
C8 C7 N2 C11 0.8(6) . . . . ?
C6 C7 N2 C11 -177.6(4) . . . . ?
C8 C7 N2 Fe2 -174.4(3) . . . . ?
C6 C7 N2 Fe2 7.2(4) . . . . ?
C10 C11 N2 C7 0.4(7) . . . . ?
C10 C11 N2 Fe2 174.8(4) . . . . ?
C15 C16 N3 C12 0.1(6) . . . . ?
C17 C16 N3 C12 -177.2(4) . . . . ?
C15 C16 N3 Fe1 177.9(3) . . . . ?
C17 C16 N3 Fe1 0.5(4) . . . . ?
C13 C12 N3 C16 0.8(7) . . . . ?
C13 C12 N3 Fe1 -176.6(4) . . . . ?
C21 C22 N4 C18 0.7(6) . . . . ?
C17 C22 N4 C18 -177.7(4) . . . . ?
C21 C22 N4 Fe2 -173.1(3) . . . 2_765 ?
C17 C22 N4 Fe2 8.6(5) . . . 2_765 ?
C19 C18 N4 C22 1.6(6) . . . . ?
C19 C18 N4 Fe2 174.7(3) . . . 2_765 ?
C24 C23 N5 C27 -2.2(7) . . . . ?
C28 C23 N5 C27 178.2(4) . . . . ?
C24 C23 N5 Dy1 172.3(4) . . . . ?
C28 C23 N5 Dy1 -7.3(5) . . . . ?
C26 C27 N5 C23 3.2(7) . . . . ?
C29 C27 N5 C23 -174.9(4) . . . . ?
C26 C27 N5 Dy1 -171.2(4) . . . . ?
C29 C27 N5 Dy1 10.7(5) . . . . ?
C33 C34 N7 C30 1.2(7) . . . . ?
C35 C34 N7 C30 179.8(4) . . . . ?
C33 C34 N7 Fe3 -169.3(3) . . . . ?
C35 C34 N7 Fe3 9.4(5) . . . . ?
C31 C30 N7 C34 0.4(8) . . . . ?
C31 C30 N7 Fe3 169.4(4) . . . . ?
C37 C36 N8 C40 -1.0(6) . . . . ?
C35 C36 N8 C40 180.0(4) . . . . ?
C37 C36 N8 Fe4 -175.5(3) . . . . ?
C35 C36 N8 Fe4 5.5(5) . . . . ?
C39 C40 N8 C36 1.2(7) . . . . ?
C39 C40 N8 Fe4 174.8(4) . . . . ?
C44 C45 N9 C41 -0.3(6) . . . . ?
C46 C45 N9 C41 179.2(4) . . . . ?
C44 C45 N9 Fe3 179.5(3) . . . . ?
C46 C45 N9 Fe3 -1.0(4) . . . . ?
C42 C41 N9 C45 0.9(7) . . . . ?
C42 C41 N9 Fe3 -178.9(4) . . . . ?
C48 C47 N10 C51 1.4(6) . . . . ?
C46 C47 N10 C51 -176.1(4) . . . . ?
C48 C47 N10 Fe4 -168.0(3) . . . 2_656 ?
C46 C47 N10 Fe4 14.5(5) . . . 2_656 ?
C50 C51 N10 C47 -0.9(7) . . . . ?
C50 C51 N10 Fe4 167.2(4) . . . 2_656 ?
C55 C56 N11 C52 2.9(7) . . . . ?
C58 C56 N11 C52 -177.4(4) . . . . ?
C55 C56 N11 Dy2 -166.6(4) . . . . ?
C58 C56 N11 Dy2 13.1(6) . . . . ?
C53 C52 N11 C56 -4.5(7) . . . . ?
C57 C52 N11 C56 174.9(4) . . . . ?
C53 C52 N11 Dy2 165.3(4) . . . . ?
C57 C52 N11 Dy2 -15.3(5) . . . . ?
O2 C6 O1 Fe1 99.0(3) . . . . ?
C5 C6 O1 Fe1 -19.1(4) . . . . ?
C7 C6 O1 Fe1 -140.7(3) . . . . ?
O2 C6 O1 Dy1 -0.9(3) . . . . ?
C5 C6 O1 Dy1 -119.0(3) . . . . ?
C7 C6 O1 Dy1 119.4(3) . . . . ?
O1 C6 O2 Fe2 101.7(3) . . . . ?
C5 C6 O2 Fe2 -138.2(3) . . . . ?
C7 C6 O2 Fe2 -19.4(4) . . . . ?
O1 C6 O2 Dy1 1.0(3) . . . . ?
C5 C6 O2 Dy1 121.1(3) . . . . ?
C7 C6 O2 Dy1 -120.1(3) . . . . ?
O4 C17 O3 Fe1 122.3(3) . . . . ?
C22 C17 O3 Fe1 -117.4(3) . . . . ?
C16 C17 O3 Fe1 -0.9(4) . . . . ?
O3 C17 O4 Fe2 125.1(3) . . . 2_765 ?
C22 C17 O4 Fe2 4.7(4) . . . 2_765 ?
C16 C17 O4 Fe2 -112.9(3) . . . 2_765 ?
O3 C17 O4 Dy1 -92.3(4) . . . 2_765 ?
C22 C17 O4 Dy1 147.3(3) . . . 2_765 ?
C16 C17 O4 Dy1 29.7(6) . . . 2_765 ?
C23 C28 O5 Fe1 -143.9(3) . . . . ?
C23 C28 O5 Dy1 26.8(5) . . . . ?
C27 C29 O6 Fe2 105.9(4) . . . . ?
C27 C29 O6 Dy1 -16.1(5) . . . . ?
O9 N6 O7 Dy1 -170.3(4) . . . . ?
O8 N6 O7 Dy1 9.1(4) . . . . ?
O9 N6 O8 Dy1 170.0(4) . . . . ?
O7 N6 O8 Dy1 -9.4(4) . . . . ?
O12 C35 O11 Fe3 100.3(3) . . . . ?
C36 C35 O11 Fe3 -139.3(3) . . . . ?
C34 C35 O11 Fe3 -17.3(4) . . . . ?
O12 C35 O11 Dy2 -0.5(3) . . . . ?
C36 C35 O11 Dy2 119.9(3) . . . . ?
C34 C35 O11 Dy2 -118.0(3) . . . . ?
O11 C35 O12 Fe4 100.9(3) . . . . ?
C36 C35 O12 Fe4 -21.0(4) . . . . ?
C34 C35 O12 Fe4 -139.3(3) . . . . ?
O11 C35 O12 Dy2 0.5(3) . . . . ?
C36 C35 O12 Dy2 -121.5(3) . . . . ?
C34 C35 O12 Dy2 120.3(3) . . . . ?
O14 C46 O13 Fe3 122.5(3) . . . . ?
C45 C46 O13 Fe3 0.3(4) . . . . ?
C47 C46 O13 Fe3 -117.4(3) . . . . ?
O13 C46 O14 Fe4 128.1(3) . . . 2_656 ?
C45 C46 O14 Fe4 -109.7(3) . . . 2_656 ?
C47 C46 O14 Fe4 7.0(4) . . . 2_656 ?
O13 C46 O14 Dy2 -91.6(4) . . . 2_656 ?
C45 C46 O14 Dy2 30.5(5) . . . 2_656 ?
C47 C46 O14 Dy2 147.2(3) . . . 2_656 ?
C52 C57 O15 Fe3 -148.4(3) . . . . ?
C52 C57 O15 Dy2 19.0(5) . . . . ?
C56 C58 O16 Fe4 106.0(4) . . . . ?
C56 C58 O16 Dy2 -12.5(5) . . . . ?
O19 N12 O17 Dy2 -168.7(5) . . . . ?
O18 N12 O17 Dy2 10.2(5) . . . . ?
O19 N12 O18 Dy2 168.5(5) . . . . ?
O17 N12 O18 Dy2 -10.4(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
O21 H21B O17 0.85 2.43 3.244(9) 160.0 1_565
O21 H21A O13 0.85 2.56 3.374(9) 160.7 1_565
O20 H20A O11 0.85 1.94 2.682(4) 145.6 2_656
O10 H10A O1 0.85 1.91 2.663(4) 146.6 2_765

_refine_diff_density_max         2.377
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.112

# start Validation Reply Form
_vrf_PLAT910_complex_2           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          20 Note
RESPONSE: Theta min = 2.86 deg. The theta value of the missing reflections 
are less than 2.86 deg. and therefore reflections 
were excluded.                                           
;


