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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1536167'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-06-05 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         'C42 H54 Fe2 La N5 O14, C2 H3 N'
_chemical_formula_sum            'C44 H57 Fe2 La N6 O14'
_chemical_formula_weight         1144.56

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8784(5)
_cell_length_b                   19.6808(7)
_cell_length_c                   20.6528(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.0510(10)
_cell_angle_gamma                90
_cell_volume                     4809.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      28.32

_exptl_crystal_description       orange-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.538
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48552
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11976
_reflns_number_gt                9094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0421P)²+4.1896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11976
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.004
_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
La1 La 0.42902(2) 0.29227(2) 0.17595(2) 0.01203(5) Uani 1 1 d . . . . .
Fe1 Fe 0.38236(4) 0.11759(2) 0.17691(2) 0.01185(10) Uani 1 1 d . . . . .
Fe2 Fe 0.27139(4) 0.20172(2) 0.05552(2) 0.01213(10) Uani 1 1 d . . . . .
O O 0.39303(17) 0.18232(10) 0.11369(10) 0.0129(4) Uani 1 1 d . . . . .
O1 O 0.44049(18) 0.18483(11) 0.24069(10) 0.0153(5) Uani 1 1 d . . . . .
O2 O 0.30468(18) 0.29803(10) 0.07345(10) 0.0156(5) Uani 1 1 d . . . . .
O3 O 0.31288(18) 0.04278(11) 0.11743(10) 0.0161(5) Uani 1 1 d . . . . .
O4 O 0.21660(17) 0.10355(11) 0.03824(10) 0.0166(5) Uani 1 1 d . . . . .
O5 O 0.21821(17) 0.13501(11) 0.19821(10) 0.0156(5) Uani 1 1 d . . . . .
O6 O 0.14709(17) 0.20383(11) 0.11840(10) 0.0163(5) Uani 1 1 d . . . . .
O7 O 0.24836(18) 0.29468(11) 0.23595(11) 0.0175(5) Uani 1 1 d . . . . .
O8 O 0.29961(18) 0.39310(11) 0.19599(10) 0.0184(5) Uani 1 1 d . . . . .
O9 O 0.52479(19) 0.38991(11) 0.11944(11) 0.0196(5) Uani 1 1 d . . . . .
O10 O 0.59489(18) 0.28740(11) 0.10310(10) 0.0177(5) Uani 1 1 d . . . . .
O11 O 0.62366(19) 0.29881(13) 0.24527(11) 0.0272(6) Uani 1 1 d . . . . .
O12 O 0.48503(19) 0.33424(12) 0.29693(11) 0.0225(5) Uani 1 1 d . . . . .
O13 O 0.6475(2) 0.31214(14) 0.34997(12) 0.0325(6) Uani 1 1 d . . . . .
N1 N 0.3974(2) 0.05333(13) 0.26627(12) 0.0161(6) Uani 1 1 d . . . . .
N2 N 0.5488(2) 0.06873(13) 0.16691(12) 0.0160(6) Uani 1 1 d . . . . .
N3 N 0.1431(2) 0.25105(13) -0.01457(12) 0.0172(6) Uani 1 1 d . . . . .
N4 N 0.3547(2) 0.19016(13) -0.03585(12) 0.0163(6) Uani 1 1 d . . . . .
N5 N 0.5872(2) 0.31518(14) 0.29863(13) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.4498(3) 0.16744(17) 0.30712(15) 0.0214(7) Uani 1 1 d . . . . .
H1A H 0.4211 0.2052 0.3327 0.026 Uiso 1 1 calc R U . . .
H1B H 0.5303 0.1600 0.3223 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3829(3) 0.10342(17) 0.31807(15) 0.0210(7) Uani 1 1 d . . . . .
H2A H 0.4089 0.0835 0.3608 0.025 Uiso 1 1 calc R U . . .
H2B H 0.3018 0.1149 0.3185 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3111(3) -0.00082(17) 0.26666(17) 0.0241(8) Uani 1 1 d . . . . .
H3A H 0.3213 -0.0258 0.3078 0.036 Uiso 1 1 calc R U . . .
H3B H 0.3191 -0.0321 0.2304 0.036 Uiso 1 1 calc R U . . .
H3C H 0.2355 0.0196 0.2620 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5124(3) 0.02196(17) 0.27366(16) 0.0193(7) Uani 1 1 d . . . . .
H4A H 0.5105 -0.0205 0.2993 0.023 Uiso 1 1 calc R U . . .
H4B H 0.5666 0.0536 0.2971 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5500(3) 0.00655(16) 0.20743(16) 0.0198(7) Uani 1 1 d . . . . .
H5A H 0.6274 -0.0126 0.2122 0.024 Uiso 1 1 calc R U . . .
H5B H 0.4991 -0.0279 0.1856 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6429(3) 0.11519(17) 0.18949(16) 0.0209(7) Uani 1 1 d . . . . .
H6A H 0.7152 0.0917 0.1873 0.031 Uiso 1 1 calc R U . . .
H6B H 0.6348 0.1289 0.2345 0.031 Uiso 1 1 calc R U . . .
H6C H 0.6406 0.1556 0.1616 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5660(3) 0.04934(17) 0.09958(16) 0.0220(7) Uani 1 1 d . . . . .
H7A H 0.6395 0.0269 0.0986 0.033 Uiso 1 1 calc R U . . .
H7B H 0.5641 0.0901 0.0723 0.033 Uiso 1 1 calc R U . . .
H7C H 0.5059 0.0181 0.0831 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2330(3) 0.34856(16) 0.04418(16) 0.0196(7) Uani 1 1 d . . . . .
H8A H 0.2700 0.3706 0.0085 0.023 Uiso 1 1 calc R U . . .
H8B H 0.2185 0.3838 0.0767 0.023 Uiso 1 1 calc R U . . .
C9 C 0.1214(3) 0.31665(17) 0.01727(16) 0.0207(7) Uani 1 1 d . . . . .
H9A H 0.0726 0.3091 0.0531 0.025 Uiso 1 1 calc R U . . .
H9B H 0.0815 0.3478 -0.0146 0.025 Uiso 1 1 calc R U . . .
C10 C 0.0380(3) 0.21171(18) -0.02608(17) 0.0239(7) Uani 1 1 d . . . . .
H10A H -0.0175 0.2380 -0.0536 0.036 Uiso 1 1 calc R U . . .
H10B H 0.0077 0.2020 0.0156 0.036 Uiso 1 1 calc R U . . .
H10C H 0.0537 0.1689 -0.0478 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1947(3) 0.26189(17) -0.07675(15) 0.0205(7) Uani 1 1 d . . . . .
H11A H 0.2411 0.3037 -0.0739 0.025 Uiso 1 1 calc R U . . .
H11B H 0.1345 0.2676 -0.1126 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2677(3) 0.20182(17) -0.09058(15) 0.0194(7) Uani 1 1 d . . . . .
H12A H 0.2199 0.1608 -0.0973 0.023 Uiso 1 1 calc R U . . .
H12B H 0.3048 0.2102 -0.1309 0.023 Uiso 1 1 calc R U . . .
C13 C 0.4056(3) 0.12280(17) -0.04600(16) 0.0237(8) Uani 1 1 d . . . . .
H13A H 0.4418 0.1230 -0.0869 0.036 Uiso 1 1 calc R U . . .
H13B H 0.3466 0.0879 -0.0480 0.036 Uiso 1 1 calc R U . . .
H13C H 0.4623 0.1128 -0.0099 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4478(3) 0.24104(18) -0.03489(16) 0.0208(7) Uani 1 1 d . . . . .
H14A H 0.4871 0.2364 -0.0744 0.031 Uiso 1 1 calc R U . . .
H14B H 0.5012 0.2333 0.0033 0.031 Uiso 1 1 calc R U . . .
H14C H 0.4162 0.2869 -0.0329 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2520(2) 0.04842(16) 0.06397(15) 0.0150(6) Uani 1 1 d . . . . .
C16 C 0.2222(3) -0.01579(16) 0.02807(15) 0.0162(7) Uani 1 1 d . . . . .
C17 C 0.2740(3) -0.07634(17) 0.04949(16) 0.0196(7) Uani 1 1 d . . . . .
H17A H 0.3225 -0.0769 0.0886 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2551(3) -0.13537(17) 0.01423(16) 0.0230(7) Uani 1 1 d . . . . .
H18A H 0.2910 -0.1764 0.0289 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1840(3) -0.13474(18) -0.04238(16) 0.0247(8) Uani 1 1 d . . . . .
H19A H 0.1730 -0.1751 -0.0674 0.030 Uiso 1 1 calc R U . . .
C20 C 0.1286(3) -0.07568(18) -0.06292(17) 0.0247(8) Uani 1 1 d . . . . .
H20A H 0.0771 -0.0760 -0.1008 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1485(3) -0.01614(17) -0.02817(16) 0.0210(7) Uani 1 1 d . . . . .
H21A H 0.1117 0.0246 -0.0427 0.025 Uiso 1 1 calc R U . . .
C22 C 0.1436(2) 0.17431(16) 0.17242(14) 0.0137(6) Uani 1 1 d . . . . .
C23 C 0.0418(2) 0.18703(15) 0.20839(15) 0.0134(6) Uani 1 1 d . . . . .
C24 C -0.0471(3) 0.22659(17) 0.18094(15) 0.0167(7) Uani 1 1 d . . . . .
H24A H -0.0433 0.2456 0.1389 0.020 Uiso 1 1 calc R U . . .
C25 C -0.1407(3) 0.23831(17) 0.21438(16) 0.0209(7) Uani 1 1 d . . . . .
H25A H -0.2012 0.2653 0.1953 0.025 Uiso 1 1 calc R U . . .
C26 C -0.1469(3) 0.21088(17) 0.27567(16) 0.0221(7) Uani 1 1 d . . . . .
H26A H -0.2116 0.2189 0.2985 0.027 Uiso 1 1 calc R U . . .
C27 C -0.0586(3) 0.17175(17) 0.30364(16) 0.0199(7) Uani 1 1 d . . . . .
H27A H -0.0625 0.1532 0.3458 0.024 Uiso 1 1 calc R U . . .
C28 C 0.0353(3) 0.15974(16) 0.26997(15) 0.0173(7) Uani 1 1 d . . . . .
H28A H 0.0956 0.1327 0.2891 0.021 Uiso 1 1 calc R U . . .
C29 C 0.2350(3) 0.35756(16) 0.22781(15) 0.0160(7) Uani 1 1 d . . . . .
C30 C 0.1381(2) 0.39169(16) 0.25746(14) 0.0156(6) Uani 1 1 d . . . . .
C31 C 0.1256(3) 0.46194(17) 0.25392(16) 0.0207(7) Uani 1 1 d . . . . .
H31A H 0.1767 0.4885 0.2317 0.025 Uiso 1 1 calc R U . . .
C32 C 0.0379(3) 0.49304(18) 0.28306(17) 0.0260(8) Uani 1 1 d . . . . .
H32A H 0.0303 0.5411 0.2812 0.031 Uiso 1 1 calc R U . . .
C33 C -0.0383(3) 0.45496(19) 0.31472(16) 0.0273(8) Uani 1 1 d . . . . .
H33A H -0.0976 0.4767 0.3347 0.033 Uiso 1 1 calc R U . . .
C34 C -0.0275(3) 0.38486(19) 0.31713(16) 0.0230(7) Uani 1 1 d . . . . .
H34A H -0.0804 0.3583 0.3381 0.028 Uiso 1 1 calc R U . . .
C35 C 0.0607(3) 0.35349(17) 0.28887(15) 0.0189(7) Uani 1 1 d . . . . .
H35A H 0.0683 0.3055 0.2910 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5836(2) 0.34952(16) 0.08875(15) 0.0150(6) Uani 1 1 d . . . . .
C37 C 0.6389(3) 0.37595(16) 0.03073(15) 0.0177(7) Uani 1 1 d . . . . .
C38 C 0.7055(3) 0.33297(19) -0.00320(17) 0.0259(8) Uani 1 1 d . . . . .
H38A H 0.7189 0.2877 0.0115 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7526(3) 0.3557(2) -0.05827(18) 0.0351(9) Uani 1 1 d . . . . .
H39A H 0.7982 0.3261 -0.0813 0.042 Uiso 1 1 calc R U . . .
C40 C 0.7329(3) 0.4215(2) -0.07962(19) 0.0381(10) Uani 1 1 d . . . . .
H40A H 0.7650 0.4370 -0.1175 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6669(3) 0.4650(2) -0.04635(19) 0.0364(10) Uani 1 1 d . . . . .
H41A H 0.6532 0.5102 -0.0614 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6208(3) 0.44207(18) 0.00945(18) 0.0284(8) Uani 1 1 d . . . . .
H42A H 0.5767 0.4720 0.0330 0.034 Uiso 1 1 calc R U . . .
N1S N -0.1069(5) 0.5484(2) 0.0989(2) 0.0686(15) Uani 1 1 d . . . . .
C1S C -0.0970(5) 0.4965(4) 0.1076(3) 0.0702(17) Uani 1 1 d . . . . .
C2S C -0.0884(4) 0.4140(3) 0.1255(2) 0.0639(17) Uani 1 1 d . . . . .
H2S1 H -0.1218 0.4056 0.1666 0.096 Uiso 1 1 calc R U . . .
H2S2 H -0.0089 0.4000 0.1299 0.096 Uiso 1 1 calc R U . . .
H2S3 H -0.1295 0.3877 0.0907 0.096 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O2 2.475(2) . ?
La1 O1 2.499(2) . ?
La1 O 2.534(2) . ?
La1 O9 2.566(2) . ?
La1 O8 2.566(2) . ?
La1 O7 2.571(2) . ?
La1 O10 2.584(2) . ?
La1 O11 2.613(2) . ?
La1 O12 2.660(2) . ?
La1 C36 2.910(3) . ?
La1 C29 2.923(3) . ?
La1 N5 3.052(3) . ?
Fe1 O 1.836(2) . ?
Fe1 O1 1.950(2) . ?
Fe1 O3 2.044(2) . ?
Fe1 O5 2.065(2) . ?
Fe1 N2 2.225(3) . ?
Fe1 N1 2.231(3) . ?
Fe2 O 1.836(2) . ?
Fe2 O2 1.965(2) . ?
Fe2 O6 2.051(2) . ?
Fe2 O4 2.060(2) . ?
Fe2 N4 2.219(3) . ?
Fe2 N3 2.230(3) . ?
O1 C1 1.409(4) . ?
O2 C8 1.410(4) . ?
O3 C15 1.270(4) . ?
O4 C15 1.264(4) . ?
O5 C22 1.259(4) . ?
O6 C22 1.262(4) . ?
O7 C29 1.257(4) . ?
O8 C29 1.265(4) . ?
O9 C36 1.265(4) . ?
O10 C36 1.262(4) . ?
O11 N5 1.261(3) . ?
O12 N5 1.267(3) . ?
O13 N5 1.228(3) . ?
N1 C2 1.476(4) . ?
N1 C3 1.480(4) . ?
N1 C4 1.495(4) . ?
N2 C7 1.474(4) . ?
N2 C5 1.482(4) . ?
N2 C6 1.487(4) . ?
N3 C10 1.471(4) . ?
N3 C9 1.482(4) . ?
N3 C11 1.486(4) . ?
N4 C13 1.480(4) . ?
N4 C12 1.481(4) . ?
N4 C14 1.490(4) . ?
C1 C2 1.517(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.507(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.527(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.508(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.492(4) . ?
C16 C21 1.392(4) . ?
C16 C17 1.395(5) . ?
C17 C18 1.379(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.381(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.495(4) . ?
C23 C28 1.389(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.379(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.386(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.508(4) . ?
C30 C31 1.392(4) . ?
C30 C35 1.392(4) . ?
C31 C32 1.390(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.509(4) . ?
C37 C42 1.384(5) . ?
C37 C38 1.389(5) . ?
C38 C39 1.385(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.381(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.384(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.394(5) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
N1S C1S 1.042(7) . ?
C1S C2S 1.667(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 La1 O1 119.78(7) . . ?
O2 La1 O 62.86(7) . . ?
O1 La1 O 63.12(7) . . ?
O2 La1 O9 80.31(7) . . ?
O1 La1 O9 150.65(7) . . ?
O La1 O9 118.06(7) . . ?
O2 La1 O8 77.39(7) . . ?
O1 La1 O8 124.98(7) . . ?
O La1 O8 131.72(7) . . ?
O9 La1 O8 77.88(7) . . ?
O2 La1 O7 87.18(7) . . ?
O1 La1 O7 76.48(7) . . ?
O La1 O7 98.60(7) . . ?
O9 La1 O7 128.88(7) . . ?
O8 La1 O7 51.00(7) . . ?
O2 La1 O10 86.09(7) . . ?
O1 La1 O10 105.76(7) . . ?
O La1 O10 77.06(7) . . ?
O9 La1 O10 51.06(7) . . ?
O8 La1 O10 128.39(7) . . ?
O7 La1 O10 173.13(7) . . ?
O2 La1 O11 154.02(7) . . ?
O1 La1 O11 75.20(7) . . ?
O La1 O11 114.94(7) . . ?
O9 La1 O11 78.81(8) . . ?
O8 La1 O11 112.78(7) . . ?
O7 La1 O11 118.08(7) . . ?
O10 La1 O11 68.75(7) . . ?
O2 La1 O12 150.50(7) . . ?
O1 La1 O12 76.28(7) . . ?
O La1 O12 139.36(7) . . ?
O9 La1 O12 96.34(7) . . ?
O8 La1 O12 73.27(7) . . ?
O7 La1 O12 72.06(7) . . ?
O10 La1 O12 114.71(7) . . ?
O11 La1 O12 48.24(7) . . ?
O2 La1 C36 79.30(8) . . ?
O1 La1 C36 130.63(8) . . ?
O La1 C36 95.97(7) . . ?
O9 La1 C36 25.74(8) . . ?
O8 La1 C36 102.71(8) . . ?
O7 La1 C36 152.88(8) . . ?
O10 La1 C36 25.70(7) . . ?
O11 La1 C36 75.16(8) . . ?
O12 La1 C36 109.99(8) . . ?
O2 La1 C29 82.12(8) . . ?
O1 La1 C29 100.57(8) . . ?
O La1 C29 117.26(7) . . ?
O9 La1 C29 103.47(8) . . ?
O8 La1 C29 25.59(8) . . ?
O7 La1 C29 25.43(7) . . ?
O10 La1 C29 153.62(8) . . ?
O11 La1 C29 117.76(8) . . ?
O12 La1 C29 70.09(8) . . ?
C36 La1 C29 128.13(9) . . ?
O2 La1 N5 168.74(7) . . ?
O1 La1 N5 71.35(7) . . ?
O La1 N5 127.69(7) . . ?
O9 La1 N5 90.11(7) . . ?
O8 La1 N5 94.91(7) . . ?
O7 La1 N5 94.36(7) . . ?
O10 La1 N5 92.51(7) . . ?
O11 La1 N5 24.17(7) . . ?
O12 La1 N5 24.42(7) . . ?
C36 La1 N5 94.64(8) . . ?
C29 La1 N5 94.50(8) . . ?
O Fe1 O1 88.11(9) . . ?
O Fe1 O3 97.00(9) . . ?
O1 Fe1 O3 174.15(9) . . ?
O Fe1 O5 99.32(9) . . ?
O1 Fe1 O5 91.62(9) . . ?
O3 Fe1 O5 84.76(8) . . ?
O Fe1 N2 96.68(9) . . ?
O1 Fe1 N2 95.24(9) . . ?
O3 Fe1 N2 87.02(9) . . ?
O5 Fe1 N2 162.78(9) . . ?
O Fe1 N1 167.32(9) . . ?
O1 Fe1 N1 80.10(9) . . ?
O3 Fe1 N1 95.02(9) . . ?
O5 Fe1 N1 85.78(9) . . ?
N2 Fe1 N1 79.89(9) . . ?
O Fe1 La1 44.79(6) . . ?
O1 Fe1 La1 44.51(6) . . ?
O3 Fe1 La1 139.78(6) . . ?
O5 Fe1 La1 89.49(6) . . ?
N2 Fe1 La1 106.44(7) . . ?
N1 Fe1 La1 124.26(7) . . ?
O Fe2 O2 86.77(9) . . ?
O Fe2 O6 99.14(9) . . ?
O2 Fe2 O6 90.30(9) . . ?
O Fe2 O4 97.85(9) . . ?
O2 Fe2 O4 173.12(9) . . ?
O6 Fe2 O4 83.95(8) . . ?
O Fe2 N4 98.67(9) . . ?
O2 Fe2 N4 99.31(9) . . ?
O6 Fe2 N4 160.18(9) . . ?
O4 Fe2 N4 85.08(9) . . ?
O Fe2 N3 165.65(10) . . ?
O2 Fe2 N3 79.46(9) . . ?
O6 Fe2 N3 85.03(9) . . ?
O4 Fe2 N3 96.23(9) . . ?
N4 Fe2 N3 79.81(10) . . ?
O Fe2 La1 45.10(7) . . ?
O2 Fe2 La1 44.17(6) . . ?
O6 Fe2 La1 84.77(6) . . ?
O4 Fe2 La1 138.41(6) . . ?
N4 Fe2 La1 114.15(7) . . ?
N3 Fe2 La1 122.44(7) . . ?
Fe1 O Fe2 120.65(11) . . ?
Fe1 O La1 104.52(9) . . ?
Fe2 O La1 104.02(9) . . ?
C1 O1 Fe1 119.06(19) . . ?
C1 O1 La1 136.26(18) . . ?
Fe1 O1 La1 102.32(8) . . ?
C8 O2 Fe2 119.71(19) . . ?
C8 O2 La1 133.74(18) . . ?
Fe2 O2 La1 102.24(8) . . ?
C15 O3 Fe1 128.9(2) . . ?
C15 O4 Fe2 130.1(2) . . ?
C22 O5 Fe1 130.90(19) . . ?
C22 O6 Fe2 129.20(19) . . ?
C29 O7 La1 93.13(18) . . ?
C29 O8 La1 93.20(18) . . ?
C36 O9 La1 92.51(18) . . ?
C36 O10 La1 91.71(17) . . ?
N5 O11 La1 97.79(17) . . ?
N5 O12 La1 95.38(17) . . ?
C2 N1 C3 110.6(2) . . ?
C2 N1 C4 111.5(2) . . ?
C3 N1 C4 109.3(2) . . ?
C2 N1 Fe1 102.41(18) . . ?
C3 N1 Fe1 114.05(19) . . ?
C4 N1 Fe1 108.94(18) . . ?
C7 N2 C5 108.9(2) . . ?
C7 N2 C6 107.0(2) . . ?
C5 N2 C6 111.2(2) . . ?
C7 N2 Fe1 113.44(19) . . ?
C5 N2 Fe1 105.60(18) . . ?
C6 N2 Fe1 110.76(19) . . ?
C10 N3 C9 110.6(3) . . ?
C10 N3 C11 110.2(3) . . ?
C9 N3 C11 111.1(3) . . ?
C10 N3 Fe2 113.4(2) . . ?
C9 N3 Fe2 103.12(18) . . ?
C11 N3 Fe2 108.26(19) . . ?
C13 N4 C12 107.3(2) . . ?
C13 N4 C14 107.0(2) . . ?
C12 N4 C14 111.9(2) . . ?
C13 N4 Fe2 115.53(19) . . ?
C12 N4 Fe2 107.41(18) . . ?
C14 N4 Fe2 107.81(18) . . ?
O13 N5 O11 121.5(3) . . ?
O13 N5 O12 121.5(3) . . ?
O11 N5 O12 117.0(3) . . ?
O13 N5 La1 168.4(2) . . ?
O11 N5 La1 58.04(15) . . ?
O12 N5 La1 60.20(15) . . ?
O1 C1 C2 110.5(3) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 110.5(3) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 109.4(3) . . ?
N1 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C4 111.0(3) . . ?
N2 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C9 109.8(3) . . ?
O2 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
O2 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 C8 109.9(3) . . ?
N3 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
N3 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 109.8(3) . . ?
N3 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N4 C12 C11 110.6(3) . . ?
N4 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O3 125.7(3) . . ?
O4 C15 C16 117.6(3) . . ?
O3 C15 C16 116.7(3) . . ?
C21 C16 C17 119.2(3) . . ?
C21 C16 C15 121.6(3) . . ?
C17 C16 C15 119.2(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
O5 C22 O6 125.5(3) . . ?
O5 C22 C23 117.6(3) . . ?
O6 C22 C23 116.9(3) . . ?
C28 C23 C24 119.2(3) . . ?
C28 C23 C22 120.2(3) . . ?
C24 C23 C22 120.6(3) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C23 120.4(3) . . ?
C27 C28 H28A 119.8 . . ?
C23 C28 H28A 119.8 . . ?
O7 C29 O8 122.6(3) . . ?
O7 C29 C30 118.4(3) . . ?
O8 C29 C30 119.0(3) . . ?
O7 C29 La1 61.43(15) . . ?
O8 C29 La1 61.21(16) . . ?
C30 C29 La1 177.4(2) . . ?
C31 C30 C35 119.3(3) . . ?
C31 C30 C29 120.2(3) . . ?
C35 C30 C29 120.5(3) . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C30 120.7(3) . . ?
C34 C35 H35A 119.7 . . ?
C30 C35 H35A 119.7 . . ?
O10 C36 O9 122.9(3) . . ?
O10 C36 C37 118.4(3) . . ?
O9 C36 C37 118.7(3) . . ?
O10 C36 La1 62.59(15) . . ?
O9 C36 La1 61.75(16) . . ?
C37 C36 La1 165.4(2) . . ?
C42 C37 C38 119.5(3) . . ?
C42 C37 C36 120.6(3) . . ?
C38 C37 C36 119.9(3) . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C40 C41 C42 119.4(4) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C37 C42 C41 120.4(3) . . ?
C37 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
N1S C1S C2S 175.7(7) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 O Fe2 -127.98(13) . . . . ?
O3 Fe1 O Fe2 49.17(13) . . . . ?
O5 Fe1 O Fe2 -36.64(14) . . . . ?
N2 Fe1 O Fe2 136.97(13) . . . . ?
N1 Fe1 O Fe2 -149.6(4) . . . . ?
La1 Fe1 O Fe2 -116.38(15) . . . . ?
O1 Fe1 O La1 -11.60(9) . . . . ?
O3 Fe1 O La1 165.55(8) . . . . ?
O5 Fe1 O La1 79.74(9) . . . . ?
N2 Fe1 O La1 -106.65(9) . . . . ?
N1 Fe1 O La1 -33.2(5) . . . . ?
O2 Fe2 O Fe1 133.32(13) . . . . ?
O6 Fe2 O Fe1 43.53(14) . . . . ?
O4 Fe2 O Fe1 -41.56(13) . . . . ?
N4 Fe2 O Fe1 -127.75(13) . . . . ?
N3 Fe2 O Fe1 149.5(3) . . . . ?
La1 Fe2 O Fe1 116.63(15) . . . . ?
O2 Fe2 O La1 16.69(9) . . . . ?
O6 Fe2 O La1 -73.10(9) . . . . ?
O4 Fe2 O La1 -158.19(8) . . . . ?
N4 Fe2 O La1 115.62(9) . . . . ?
N3 Fe2 O La1 32.9(4) . . . . ?
La1 O11 N5 O13 166.4(3) . . . . ?
La1 O11 N5 O12 -13.0(3) . . . . ?
La1 O12 N5 O13 -166.7(3) . . . . ?
La1 O12 N5 O11 12.7(3) . . . . ?
Fe1 O1 C1 C2 -14.9(3) . . . . ?
La1 O1 C1 C2 144.2(2) . . . . ?
C3 N1 C2 C1 -165.3(3) . . . . ?
C4 N1 C2 C1 72.9(3) . . . . ?
Fe1 N1 C2 C1 -43.4(3) . . . . ?
O1 C1 C2 N1 41.1(4) . . . . ?
C2 N1 C4 C5 -146.7(3) . . . . ?
C3 N1 C4 C5 90.7(3) . . . . ?
Fe1 N1 C4 C5 -34.4(3) . . . . ?
C7 N2 C5 C4 -169.9(3) . . . . ?
C6 N2 C5 C4 72.4(3) . . . . ?
Fe1 N2 C5 C4 -47.8(3) . . . . ?
N1 C4 C5 N2 56.9(3) . . . . ?
Fe2 O2 C8 C9 15.7(3) . . . . ?
La1 O2 C8 C9 -136.4(2) . . . . ?
C10 N3 C9 C8 165.8(3) . . . . ?
C11 N3 C9 C8 -71.6(3) . . . . ?
Fe2 N3 C9 C8 44.2(3) . . . . ?
O2 C8 C9 N3 -41.6(3) . . . . ?
C10 N3 C11 C12 -85.7(3) . . . . ?
C9 N3 C11 C12 151.4(3) . . . . ?
Fe2 N3 C11 C12 38.9(3) . . . . ?
C13 N4 C12 C11 167.8(3) . . . . ?
C14 N4 C12 C11 -75.2(3) . . . . ?
Fe2 N4 C12 C11 43.0(3) . . . . ?
N3 C11 C12 N4 -56.4(3) . . . . ?
Fe2 O4 C15 O3 17.9(4) . . . . ?
Fe2 O4 C15 C16 -160.7(2) . . . . ?
Fe1 O3 C15 O4 -4.2(4) . . . . ?
Fe1 O3 C15 C16 174.43(18) . . . . ?
O4 C15 C16 C21 -6.6(4) . . . . ?
O3 C15 C16 C21 174.6(3) . . . . ?
O4 C15 C16 C17 170.0(3) . . . . ?
O3 C15 C16 C17 -8.7(4) . . . . ?
C21 C16 C17 C18 2.1(5) . . . . ?
C15 C16 C17 C18 -174.6(3) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C17 C18 C19 C20 -2.0(5) . . . . ?
C18 C19 C20 C21 2.9(5) . . . . ?
C19 C20 C21 C16 -1.3(5) . . . . ?
C17 C16 C21 C20 -1.2(5) . . . . ?
C15 C16 C21 C20 175.4(3) . . . . ?
Fe1 O5 C22 O6 14.1(5) . . . . ?
Fe1 O5 C22 C23 -166.27(19) . . . . ?
Fe2 O6 C22 O5 -1.8(5) . . . . ?
Fe2 O6 C22 C23 178.53(19) . . . . ?
O5 C22 C23 C28 4.4(4) . . . . ?
O6 C22 C23 C28 -175.9(3) . . . . ?
O5 C22 C23 C24 -176.1(3) . . . . ?
O6 C22 C23 C24 3.6(4) . . . . ?
C28 C23 C24 C25 -0.3(5) . . . . ?
C22 C23 C24 C25 -179.8(3) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
C24 C23 C28 C27 0.0(5) . . . . ?
C22 C23 C28 C27 179.6(3) . . . . ?
La1 O7 C29 O8 2.8(3) . . . . ?
La1 O7 C29 C30 -177.0(2) . . . . ?
La1 O8 C29 O7 -2.8(3) . . . . ?
La1 O8 C29 C30 177.0(2) . . . . ?
O7 C29 C30 C31 175.0(3) . . . . ?
O8 C29 C30 C31 -4.8(4) . . . . ?
O7 C29 C30 C35 -4.7(4) . . . . ?
O8 C29 C30 C35 175.5(3) . . . . ?
C35 C30 C31 C32 1.6(5) . . . . ?
C29 C30 C31 C32 -178.1(3) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C33 C34 C35 C30 -0.7(5) . . . . ?
C31 C30 C35 C34 -0.8(5) . . . . ?
C29 C30 C35 C34 179.0(3) . . . . ?
La1 O10 C36 O9 14.0(3) . . . . ?
La1 O10 C36 C37 -163.5(2) . . . . ?
La1 O9 C36 O10 -14.1(3) . . . . ?
La1 O9 C36 C37 163.4(2) . . . . ?
O10 C36 C37 C42 174.2(3) . . . . ?
O9 C36 C37 C42 -3.4(5) . . . . ?
La1 C36 C37 C42 84.3(9) . . . . ?
O10 C36 C37 C38 -3.5(4) . . . . ?
O9 C36 C37 C38 178.9(3) . . . . ?
La1 C36 C37 C38 -93.4(9) . . . . ?
C42 C37 C38 C39 -0.7(5) . . . . ?
C36 C37 C38 C39 177.0(3) . . . . ?
C37 C38 C39 C40 -0.1(6) . . . . ?
C38 C39 C40 C41 0.2(6) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
C38 C37 C42 C41 1.3(5) . . . . ?
C36 C37 C42 C41 -176.3(3) . . . . ?
C40 C41 C42 C37 -1.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3C O5 0.98 2.63 3.176(4) 115.7 .
C4 H4A O9 0.99 2.50 3.464(4) 165.7 2_645
C7 H7C O3 0.98 2.51 3.065(4) 115.9 .
C8 H8B O8 0.99 2.57 3.285(4) 128.8 .
C10 H10B O6 0.98 2.58 3.151(4) 117.5 .
C13 H13A O12 0.98 2.64 3.559(4) 157.1 4_565
C13 H13B O4 0.98 2.48 2.983(4) 111.9 .
C14 H14B O10 0.98 2.49 3.336(4) 144.0 .

_refine_diff_density_max         1.197
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.113


_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1536197'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-06-05 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         'C42 H54 Fe2 N5 O14 Y, C2 H3 N'
_chemical_formula_sum            'C44 H57 Fe2 N6 O14 Y'
_chemical_formula_weight         1094.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8688(5)
_cell_length_b                   19.6028(8)
_cell_length_c                   20.4279(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.5820(10)
_cell_angle_gamma                90
_cell_volume                     4737.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.306
_cell_measurement_theta_max      26.169
_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.891
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11832
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11832
_reflns_number_gt                8077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0295P)²+3.3989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11832
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Y Y 0.42095(2) 0.21248(2) 0.67572(2) 0.01404(7) Uani 1 1 d . . . . .
Fe1 Fe 0.26937(3) 0.29881(2) 0.55650(2) 0.01326(10) Uani 1 1 d . . . . .
Fe2 Fe 0.37804(3) 0.38271(2) 0.67820(2) 0.01292(9) Uani 1 1 d . . . . .
O O 0.38928(15) 0.31690(9) 0.61554(9) 0.0134(4) Uani 1 1 d . . . . .
O1 O 0.30660(16) 0.20323(9) 0.57773(9) 0.0167(4) Uani 1 1 d . . . . .
O2 O 0.43353(15) 0.31269(9) 0.74023(9) 0.0156(4) Uani 1 1 d . . . . .
O3 O 0.57595(16) 0.22060(10) 0.60448(9) 0.0194(5) Uani 1 1 d . . . . .
O4 O 0.51371(16) 0.11817(10) 0.62728(10) 0.0227(5) Uani 1 1 d . . . . .
O5 O 0.30617(16) 0.11269(10) 0.69427(9) 0.0193(4) Uani 1 1 d . . . . .
O6 O 0.24905(16) 0.21120(10) 0.73140(9) 0.0185(4) Uani 1 1 d . . . . .
O7 O 0.14241(15) 0.29779(9) 0.61838(9) 0.0161(4) Uani 1 1 d . . . . .
O8 O 0.21293(15) 0.36678(10) 0.69931(9) 0.0172(4) Uani 1 1 d . . . . .
O9 O 0.21535(15) 0.39759(9) 0.53842(9) 0.0166(4) Uani 1 1 d . . . . .
O10 O 0.31133(16) 0.45798(9) 0.61827(9) 0.0174(4) Uani 1 1 d . . . . .
O11 O 0.47192(16) 0.16741(10) 0.78848(10) 0.0224(5) Uani 1 1 d . . . . .
O12 O 0.60918(16) 0.20898(11) 0.73884(10) 0.0250(5) Uani 1 1 d . . . . .
O13 O 0.63795(18) 0.17872(13) 0.84126(11) 0.0367(6) Uani 1 1 d . . . . .
N1 N 0.14510(19) 0.24575(12) 0.48664(11) 0.0186(5) Uani 1 1 d . . . . .
N2 N 0.35329(19) 0.31100(12) 0.46363(11) 0.0169(5) Uani 1 1 d . . . . .
N3 N 0.39451(19) 0.44526(12) 0.76933(11) 0.0168(5) Uani 1 1 d . . . . .
N4 N 0.54524(19) 0.43056(11) 0.66816(11) 0.0164(5) Uani 1 1 d . . . . .
N5 N 0.5748(2) 0.18486(13) 0.79092(12) 0.0219(6) Uani 1 1 d . . . . .
C1 C 0.2398(2) 0.15093(14) 0.54739(14) 0.0203(7) Uani 1 1 d . . . . .
H1A H 0.2273 0.1147 0.5798 0.024 Uiso 1 1 calc R U . . .
H1B H 0.2795 0.1305 0.5113 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1266(2) 0.18008(15) 0.52015(15) 0.0227(7) Uani 1 1 d . . . . .
H2A H 0.0886 0.1474 0.4887 0.027 Uiso 1 1 calc R U . . .
H2B H 0.0773 0.1874 0.5564 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0379(2) 0.28316(16) 0.47551(15) 0.0253(7) Uani 1 1 d . . . . .
H3A H -0.0162 0.2556 0.4481 0.038 Uiso 1 1 calc R U . . .
H3B H 0.0512 0.3264 0.4533 0.038 Uiso 1 1 calc R U . . .
H3C H 0.0073 0.2924 0.5178 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1972(2) 0.23570(15) 0.42359(14) 0.0204(7) Uani 1 1 d . . . . .
H4A H 0.1374 0.2283 0.3877 0.024 Uiso 1 1 calc R U . . .
H4B H 0.2464 0.1948 0.4266 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2658(2) 0.29738(15) 0.40887(13) 0.0207(7) Uani 1 1 d . . . . .
H5A H 0.3028 0.2899 0.3677 0.025 Uiso 1 1 calc R U . . .
H5B H 0.2154 0.3375 0.4025 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4011(3) 0.37898(16) 0.45169(15) 0.0264(7) Uani 1 1 d . . . . .
H6A H 0.4370 0.3785 0.4101 0.040 Uiso 1 1 calc R U . . .
H6B H 0.4576 0.3905 0.4876 0.040 Uiso 1 1 calc R U . . .
H6C H 0.3406 0.4131 0.4494 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4477(2) 0.26153(16) 0.46469(14) 0.0215(7) Uani 1 1 d . . . . .
H7A H 0.4877 0.2669 0.4249 0.032 Uiso 1 1 calc R U . . .
H7B H 0.4177 0.2150 0.4665 0.032 Uiso 1 1 calc R U . . .
H7C H 0.5001 0.2699 0.5034 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4444(3) 0.32899(15) 0.80746(14) 0.0220(7) Uani 1 1 d . . . . .
H8A H 0.5252 0.3356 0.8220 0.026 Uiso 1 1 calc R U . . .
H8B H 0.4154 0.2908 0.8330 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3792(3) 0.39355(15) 0.82071(14) 0.0234(7) Uani 1 1 d . . . . .
H9A H 0.2979 0.3827 0.8215 0.028 Uiso 1 1 calc R U . . .
H9B H 0.4062 0.4122 0.8642 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3090(3) 0.49976(16) 0.77127(15) 0.0256(7) Uani 1 1 d . . . . .
H10A H 0.3172 0.5225 0.8141 0.038 Uiso 1 1 calc R U . . .
H10B H 0.2332 0.4799 0.7644 0.038 Uiso 1 1 calc R U . . .
H10C H 0.3197 0.5331 0.7366 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5103(2) 0.47607(15) 0.77669(15) 0.0221(7) Uani 1 1 d . . . . .
H11A H 0.5640 0.4436 0.7994 0.027 Uiso 1 1 calc R U . . .
H11B H 0.5092 0.5182 0.8034 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5478(2) 0.49264(15) 0.70964(15) 0.0219(7) Uani 1 1 d . . . . .
H12A H 0.4972 0.5277 0.6884 0.026 Uiso 1 1 calc R U . . .
H12B H 0.6255 0.5114 0.7142 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5635(3) 0.45031(16) 0.60036(14) 0.0248(7) Uani 1 1 d . . . . .
H13A H 0.6367 0.4734 0.5996 0.037 Uiso 1 1 calc R U . . .
H13B H 0.5032 0.4813 0.5836 0.037 Uiso 1 1 calc R U . . .
H13C H 0.5630 0.4095 0.5727 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6382(2) 0.38303(15) 0.69006(15) 0.0223(7) Uani 1 1 d . . . . .
H14A H 0.7111 0.4059 0.6873 0.033 Uiso 1 1 calc R U . . .
H14B H 0.6347 0.3426 0.6617 0.033 Uiso 1 1 calc R U . . .
H14C H 0.6302 0.3692 0.7356 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5724(2) 0.15730(15) 0.59466(14) 0.0196(7) Uani 1 1 d . . . . .
C16 C 0.6321(3) 0.12884(16) 0.53891(16) 0.0269(7) Uani 1 1 d . . . . .
C17 C 0.7011(3) 0.17047(18) 0.50397(17) 0.0358(9) Uani 1 1 d . . . . .
H17A H 0.7129 0.2166 0.5171 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7524(3) 0.1457(2) 0.45063(19) 0.0467(10) Uani 1 1 d . . . . .
H18A H 0.7993 0.1746 0.4272 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7357(3) 0.0789(2) 0.43147(19) 0.0505(11) Uani 1 1 d . . . . .
H19A H 0.7727 0.0617 0.3954 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6665(3) 0.0370(2) 0.46364(19) 0.0487(11) Uani 1 1 d . . . . .
H20A H 0.6534 -0.0085 0.4489 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6152(3) 0.06133(17) 0.51823(18) 0.0381(9) Uani 1 1 d . . . . .
H21A H 0.5687 0.0319 0.5414 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2375(2) 0.14718(15) 0.72483(13) 0.0159(6) Uani 1 1 d . . . . .
C23 C 0.1432(2) 0.11172(15) 0.75530(13) 0.0167(6) Uani 1 1 d . . . . .
C24 C 0.1321(2) 0.04140(15) 0.75103(15) 0.0216(7) Uani 1 1 d . . . . .
H24A H 0.1841 0.0158 0.7279 0.026 Uiso 1 1 calc R U . . .
C25 C 0.0457(3) 0.00806(17) 0.78020(16) 0.0285(8) Uani 1 1 d . . . . .
H25A H 0.0394 -0.0402 0.7778 0.034 Uiso 1 1 calc R U . . .
C26 C -0.0313(3) 0.04578(17) 0.81282(16) 0.0294(8) Uani 1 1 d . . . . .
H26A H -0.0904 0.0231 0.8329 0.035 Uiso 1 1 calc R U . . .
C27 C -0.0228(2) 0.11582(17) 0.81640(15) 0.0250(7) Uani 1 1 d . . . . .
H27A H -0.0762 0.1414 0.8385 0.030 Uiso 1 1 calc R U . . .
C28 C 0.0642(2) 0.14866(16) 0.78764(14) 0.0206(7) Uani 1 1 d . . . . .
H28A H 0.0699 0.1970 0.7900 0.025 Uiso 1 1 calc R U . . .
C29 C 0.1388(2) 0.32711(14) 0.67309(14) 0.0155(6) Uani 1 1 d . . . . .
C30 C 0.0363(2) 0.31413(14) 0.70962(14) 0.0157(6) Uani 1 1 d . . . . .
C31 C -0.0509(2) 0.27345(15) 0.68246(14) 0.0193(7) Uani 1 1 d . . . . .
H31A H -0.0461 0.2542 0.6401 0.023 Uiso 1 1 calc R U . . .
C32 C -0.1446(2) 0.26062(16) 0.71626(15) 0.0247(7) Uani 1 1 d . . . . .
H32A H -0.2042 0.2330 0.6970 0.030 Uiso 1 1 calc R U . . .
C33 C -0.1516(2) 0.28791(16) 0.77807(15) 0.0256(7) Uani 1 1 d . . . . .
H33A H -0.2158 0.2788 0.8017 0.031 Uiso 1 1 calc R U . . .
C34 C -0.0651(2) 0.32851(16) 0.80552(15) 0.0227(7) Uani 1 1 d . . . . .
H34A H -0.0701 0.3475 0.8480 0.027 Uiso 1 1 calc R U . . .
C35 C 0.0290(2) 0.34163(15) 0.77159(14) 0.0186(6) Uani 1 1 d . . . . .
H35A H 0.0883 0.3694 0.7907 0.022 Uiso 1 1 calc R U . . .
C36 C 0.2503(2) 0.45266(14) 0.56484(14) 0.0140(6) Uani 1 1 d . . . . .
C37 C 0.2213(2) 0.51743(14) 0.52885(14) 0.0154(6) Uani 1 1 d . . . . .
C38 C 0.1492(2) 0.51788(15) 0.47195(14) 0.0212(7) Uani 1 1 d . . . . .
H38A H 0.1126 0.4770 0.4569 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1306(3) 0.57792(16) 0.43711(15) 0.0256(7) Uani 1 1 d . . . . .
H39A H 0.0809 0.5784 0.3982 0.031 Uiso 1 1 calc R U . . .
C40 C 0.1844(3) 0.63712(16) 0.45903(15) 0.0262(7) Uani 1 1 d . . . . .
H40A H 0.1734 0.6779 0.4343 0.031 Uiso 1 1 calc R U . . .
C41 C 0.2539(3) 0.63761(15) 0.51657(15) 0.0251(7) Uani 1 1 d . . . . .
H41A H 0.2891 0.6787 0.5320 0.030 Uiso 1 1 calc R U . . .
C42 C 0.2719(2) 0.57782(14) 0.55147(14) 0.0193(6) Uani 1 1 d . . . . .
H42A H 0.3192 0.5779 0.5913 0.023 Uiso 1 1 calc R U . . .
N1S N 0.0999(5) 0.4496(2) 0.90095(19) 0.0936(16) Uani 1 1 d . . . . .
C1S C 0.0902(4) 0.5058(2) 0.8928(2) 0.0542(12) Uani 1 1 d . . . . .
C2S C 0.0834(4) 0.5779(2) 0.8799(2) 0.0673(14) Uani 1 1 d . . . . .
H2S1 H 0.1339 0.6023 0.9122 0.101 Uiso 1 1 calc R U . . .
H2S2 H 0.0055 0.5935 0.8830 0.101 Uiso 1 1 calc R U . . .
H2S3 H 0.1061 0.5870 0.8357 0.101 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y O1 2.3340(18) . ?
Y O2 2.3635(19) . ?
Y O 2.4019(18) . ?
Y O4 2.4048(19) . ?
Y O6 2.4141(19) . ?
Y O5 2.4306(19) . ?
Y O3 2.4404(19) . ?
Y O12 2.490(2) . ?
Y O11 2.4958(19) . ?
Y C15 2.760(3) . ?
Y C22 2.781(3) . ?
Y N5 2.912(3) . ?
Fe1 O 1.8251(18) . ?
Fe1 O1 1.9655(19) . ?
Fe1 O7 2.0428(18) . ?
Fe1 O9 2.0638(19) . ?
Fe1 N2 2.225(2) . ?
Fe1 N1 2.227(2) . ?
Fe2 O 1.8298(18) . ?
Fe2 O2 1.9468(18) . ?
Fe2 O10 2.0366(19) . ?
Fe2 O8 2.0638(19) . ?
Fe2 N4 2.219(2) . ?
Fe2 N3 2.225(2) . ?
O1 C1 1.409(3) . ?
O2 C8 1.406(3) . ?
O3 C15 1.257(3) . ?
O4 C15 1.262(3) . ?
O5 C22 1.262(3) . ?
O6 C22 1.268(3) . ?
O7 C29 1.261(3) . ?
O8 C29 1.261(3) . ?
O9 C36 1.262(3) . ?
O10 C36 1.265(3) . ?
O11 N5 1.266(3) . ?
O12 N5 1.261(3) . ?
O13 N5 1.229(3) . ?
N1 C3 1.470(4) . ?
N1 C2 1.482(4) . ?
N1 C4 1.486(3) . ?
N2 C6 1.476(4) . ?
N2 C7 1.481(4) . ?
N2 C5 1.489(3) . ?
N3 C10 1.476(4) . ?
N3 C9 1.481(4) . ?
N3 C11 1.497(4) . ?
N4 C13 1.471(4) . ?
N4 C12 1.482(3) . ?
N4 C14 1.486(3) . ?
C1 C2 1.524(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.501(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.519(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.509(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.496(4) . ?
C16 C17 1.392(4) . ?
C16 C21 1.399(4) . ?
C17 C18 1.379(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.366(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.396(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.495(4) . ?
C23 C24 1.387(4) . ?
C23 C28 1.393(4) . ?
C24 C25 1.390(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.378(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.499(4) . ?
C30 C35 1.385(4) . ?
C30 C31 1.387(4) . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.380(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.494(4) . ?
C37 C38 1.387(4) . ?
C37 C42 1.390(4) . ?
C38 C39 1.384(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.382(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.382(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.380(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
N1S C1S 1.117(5) . ?
C1S C2S 1.439(6) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y O2 123.31(6) . . ?
O1 Y O 64.58(6) . . ?
O2 Y O 65.00(6) . . ?
O1 Y O4 80.87(7) . . ?
O2 Y O4 149.07(7) . . ?
O Y O4 120.17(6) . . ?
O1 Y O6 87.01(6) . . ?
O2 Y O6 76.35(6) . . ?
O Y O6 98.42(6) . . ?
O4 Y O6 128.16(7) . . ?
O1 Y O5 77.08(6) . . ?
O2 Y O5 126.38(6) . . ?
O Y O5 134.33(6) . . ?
O4 Y O5 74.11(7) . . ?
O6 Y O5 54.05(6) . . ?
O1 Y O3 84.72(6) . . ?
O2 Y O3 105.14(6) . . ?
O Y O3 74.56(6) . . ?
O4 Y O3 54.06(6) . . ?
O6 Y O3 170.90(6) . . ?
O5 Y O3 127.16(6) . . ?
O1 Y O12 151.44(7) . . ?
O2 Y O12 73.74(7) . . ?
O Y O12 112.70(7) . . ?
O4 Y O12 76.74(7) . . ?
O6 Y O12 120.86(6) . . ?
O5 Y O12 112.83(7) . . ?
O3 Y O12 67.83(6) . . ?
O1 Y O11 147.72(7) . . ?
O2 Y O11 77.28(7) . . ?
O Y O11 142.24(7) . . ?
O4 Y O11 91.29(7) . . ?
O6 Y O11 73.33(6) . . ?
O5 Y O11 70.66(6) . . ?
O3 Y O11 115.77(6) . . ?
O12 Y O11 51.02(6) . . ?
O1 Y C15 79.46(8) . . ?
O2 Y C15 130.17(8) . . ?
O Y C15 96.30(8) . . ?
O4 Y C15 27.17(7) . . ?
O6 Y C15 153.38(8) . . ?
O5 Y C15 100.26(8) . . ?
O3 Y C15 27.09(7) . . ?
O12 Y C15 72.51(8) . . ?
O11 Y C15 107.06(8) . . ?
O1 Y C22 81.68(7) . . ?
O2 Y C22 101.41(8) . . ?
O Y C22 118.81(7) . . ?
O4 Y C22 101.06(8) . . ?
O6 Y C22 27.10(7) . . ?
O5 Y C22 26.96(7) . . ?
O3 Y C22 153.42(8) . . ?
O12 Y C22 119.77(7) . . ?
O11 Y C22 69.09(7) . . ?
C15 Y C22 127.02(9) . . ?
O1 Y N5 164.32(7) . . ?
O2 Y N5 72.33(7) . . ?
O Y N5 129.38(7) . . ?
O4 Y N5 84.92(7) . . ?
O6 Y N5 96.69(7) . . ?
O5 Y N5 92.73(7) . . ?
O3 Y N5 92.29(7) . . ?
O12 Y N5 25.50(6) . . ?
O11 Y N5 25.61(6) . . ?
C15 Y N5 90.88(8) . . ?
C22 Y N5 94.67(7) . . ?
O Fe1 O1 83.67(8) . . ?
O Fe1 O7 99.66(8) . . ?
O1 Fe1 O7 91.04(8) . . ?
O Fe1 O9 98.66(8) . . ?
O1 Fe1 O9 174.30(8) . . ?
O7 Fe1 O9 83.45(7) . . ?
O Fe1 N2 99.44(8) . . ?
O1 Fe1 N2 100.52(8) . . ?
O7 Fe1 N2 158.63(8) . . ?
O9 Fe1 N2 84.28(8) . . ?
O Fe1 N1 162.92(9) . . ?
O1 Fe1 N1 79.74(8) . . ?
O7 Fe1 N1 84.75(8) . . ?
O9 Fe1 N1 98.23(8) . . ?
N2 Fe1 N1 79.77(9) . . ?
O Fe1 Y 43.63(6) . . ?
O1 Fe1 Y 42.56(5) . . ?
O7 Fe1 Y 85.72(5) . . ?
O9 Fe1 Y 137.87(5) . . ?
N2 Fe1 Y 114.91(6) . . ?
N1 Fe1 Y 121.15(6) . . ?
O Fe2 O2 85.32(8) . . ?
O Fe2 O10 97.86(8) . . ?
O2 Fe2 O10 175.64(8) . . ?
O Fe2 O8 99.38(8) . . ?
O2 Fe2 O8 91.99(8) . . ?
O10 Fe2 O8 84.56(8) . . ?
O Fe2 N4 96.75(8) . . ?
O2 Fe2 N4 95.72(8) . . ?
O10 Fe2 N4 86.89(8) . . ?
O8 Fe2 N4 162.62(8) . . ?
O Fe2 N3 165.37(8) . . ?
O2 Fe2 N3 80.87(8) . . ?
O10 Fe2 N3 96.18(8) . . ?
O8 Fe2 N3 85.98(8) . . ?
N4 Fe2 N3 79.92(8) . . ?
O Fe2 Y 43.38(6) . . ?
O2 Fe2 Y 43.06(5) . . ?
O10 Fe2 Y 139.36(6) . . ?
O8 Fe2 Y 90.03(5) . . ?
N4 Fe2 Y 106.21(6) . . ?
N3 Fe2 Y 123.64(6) . . ?
Fe1 O Fe2 120.18(10) . . ?
Fe1 O Y 104.74(8) . . ?
Fe2 O Y 105.07(8) . . ?
C1 O1 Fe1 119.20(16) . . ?
C1 O1 Y 134.59(17) . . ?
Fe1 O1 Y 102.72(8) . . ?
C8 O2 Fe2 118.38(17) . . ?
C8 O2 Y 136.91(17) . . ?
Fe2 O2 Y 102.72(8) . . ?
C15 O3 Y 90.78(16) . . ?
C15 O4 Y 92.31(17) . . ?
C22 O5 Y 92.18(16) . . ?
C22 O6 Y 92.77(16) . . ?
C29 O7 Fe1 128.56(18) . . ?
C29 O8 Fe2 130.28(18) . . ?
C36 O9 Fe1 129.74(17) . . ?
C36 O10 Fe2 128.84(18) . . ?
N5 O11 Y 95.90(15) . . ?
N5 O12 Y 96.32(16) . . ?
C3 N1 C2 110.3(2) . . ?
C3 N1 C4 110.3(2) . . ?
C2 N1 C4 111.9(2) . . ?
C3 N1 Fe1 112.76(18) . . ?
C2 N1 Fe1 102.97(16) . . ?
C4 N1 Fe1 108.49(17) . . ?
C6 N2 C7 107.0(2) . . ?
C6 N2 C5 107.0(2) . . ?
C7 N2 C5 112.0(2) . . ?
C6 N2 Fe1 116.25(17) . . ?
C7 N2 Fe1 107.87(17) . . ?
C5 N2 Fe1 106.77(16) . . ?
C10 N3 C9 110.7(2) . . ?
C10 N3 C11 109.4(2) . . ?
C9 N3 C11 111.6(2) . . ?
C10 N3 Fe2 113.99(17) . . ?
C9 N3 Fe2 102.02(17) . . ?
C11 N3 Fe2 108.95(17) . . ?
C13 N4 C12 108.9(2) . . ?
C13 N4 C14 106.7(2) . . ?
C12 N4 C14 111.2(2) . . ?
C13 N4 Fe2 113.50(17) . . ?
C12 N4 Fe2 105.77(16) . . ?
C14 N4 Fe2 110.82(17) . . ?
O13 N5 O12 121.7(2) . . ?
O13 N5 O11 121.9(2) . . ?
O12 N5 O11 116.4(2) . . ?
O13 N5 Y 174.6(2) . . ?
O12 N5 Y 58.18(13) . . ?
O11 N5 Y 58.49(13) . . ?
O1 C1 C2 109.7(2) . . ?
O1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C1 109.6(2) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 109.7(2) . . ?
N1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C4 110.5(2) . . ?
N2 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C9 110.8(2) . . ?
O2 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C8 110.5(2) . . ?
N3 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 109.3(2) . . ?
N3 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N4 C12 C11 110.4(2) . . ?
N4 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N4 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 O4 121.9(3) . . ?
O3 C15 C16 118.5(3) . . ?
O4 C15 C16 119.4(3) . . ?
O3 C15 Y 62.13(15) . . ?
O4 C15 Y 60.52(15) . . ?
C16 C15 Y 166.7(2) . . ?
C17 C16 C21 118.4(3) . . ?
C17 C16 C15 120.3(3) . . ?
C21 C16 C15 121.2(3) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
O5 C22 O6 120.9(3) . . ?
O5 C22 C23 119.4(3) . . ?
O6 C22 C23 119.6(3) . . ?
O5 C22 Y 60.86(14) . . ?
O6 C22 Y 60.13(14) . . ?
C23 C22 Y 176.38(19) . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 C22 120.4(3) . . ?
C28 C23 C22 120.7(3) . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C23 120.8(3) . . ?
C27 C28 H28A 119.6 . . ?
C23 C28 H28A 119.6 . . ?
O7 C29 O8 125.8(3) . . ?
O7 C29 C30 116.8(2) . . ?
O8 C29 C30 117.4(3) . . ?
C35 C30 C31 119.3(3) . . ?
C35 C30 C29 120.1(3) . . ?
C31 C30 C29 120.5(3) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C34 C35 C30 119.8(3) . . ?
C34 C35 H35A 120.1 . . ?
C30 C35 H35A 120.1 . . ?
O9 C36 O10 125.8(3) . . ?
O9 C36 C37 117.5(2) . . ?
O10 C36 C37 116.6(2) . . ?
C38 C37 C42 119.6(3) . . ?
C38 C37 C36 121.4(3) . . ?
C42 C37 C36 118.9(2) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C41 C42 C37 120.5(3) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?
N1S C1S C2S 176.6(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 O Fe2 -134.37(12) . . . . ?
O7 Fe1 O Fe2 -44.39(12) . . . . ?
O9 Fe1 O Fe2 40.38(12) . . . . ?
N2 Fe1 O Fe2 125.97(11) . . . . ?
N1 Fe1 O Fe2 -148.2(2) . . . . ?
Y Fe1 O Fe2 -117.64(13) . . . . ?
O1 Fe1 O Y -16.73(8) . . . . ?
O7 Fe1 O Y 73.25(8) . . . . ?
O9 Fe1 O Y 158.02(7) . . . . ?
N2 Fe1 O Y -116.38(8) . . . . ?
N1 Fe1 O Y -30.5(3) . . . . ?
O2 Fe2 O Fe1 128.76(11) . . . . ?
O10 Fe2 O Fe1 -48.24(12) . . . . ?
O8 Fe2 O Fe1 37.51(12) . . . . ?
N4 Fe2 O Fe1 -136.02(11) . . . . ?
N3 Fe2 O Fe1 148.1(3) . . . . ?
Y Fe2 O Fe1 117.48(13) . . . . ?
O2 Fe2 O Y 11.28(8) . . . . ?
O10 Fe2 O Y -165.72(7) . . . . ?
O8 Fe2 O Y -79.97(8) . . . . ?
N4 Fe2 O Y 106.50(8) . . . . ?
N3 Fe2 O Y 30.6(4) . . . . ?
Y O12 N5 O13 -173.6(2) . . . . ?
Y O12 N5 O11 6.3(3) . . . . ?
Y O11 N5 O13 173.6(2) . . . . ?
Y O11 N5 O12 -6.3(2) . . . . ?
Fe1 O1 C1 C2 -18.8(3) . . . . ?
Y O1 C1 C2 136.1(2) . . . . ?
C3 N1 C2 C1 -165.1(2) . . . . ?
C4 N1 C2 C1 71.7(3) . . . . ?
Fe1 N1 C2 C1 -44.6(2) . . . . ?
O1 C1 C2 N1 43.8(3) . . . . ?
C3 N1 C4 C5 85.2(3) . . . . ?
C2 N1 C4 C5 -151.6(2) . . . . ?
Fe1 N1 C4 C5 -38.7(3) . . . . ?
C6 N2 C5 C4 -169.1(2) . . . . ?
C7 N2 C5 C4 73.9(3) . . . . ?
Fe1 N2 C5 C4 -44.0(3) . . . . ?
N1 C4 C5 N2 57.1(3) . . . . ?
Fe2 O2 C8 C9 15.9(3) . . . . ?
Y O2 C8 C9 -144.8(2) . . . . ?
C10 N3 C9 C8 164.7(2) . . . . ?
C11 N3 C9 C8 -73.2(3) . . . . ?
Fe2 N3 C9 C8 43.0(2) . . . . ?
O2 C8 C9 N3 -41.6(3) . . . . ?
C10 N3 C11 C12 -90.8(3) . . . . ?
C9 N3 C11 C12 146.4(2) . . . . ?
Fe2 N3 C11 C12 34.5(3) . . . . ?
C13 N4 C12 C11 170.6(2) . . . . ?
C14 N4 C12 C11 -72.1(3) . . . . ?
Fe2 N4 C12 C11 48.3(3) . . . . ?
N3 C11 C12 N4 -57.1(3) . . . . ?
Y O3 C15 O4 -9.9(3) . . . . ?
Y O3 C15 C16 164.9(2) . . . . ?
Y O4 C15 O3 10.0(3) . . . . ?
Y O4 C15 C16 -164.7(2) . . . . ?
O3 C15 C16 C17 7.7(5) . . . . ?
O4 C15 C16 C17 -177.4(3) . . . . ?
Y C15 C16 C17 96.9(10) . . . . ?
O3 C15 C16 C21 -168.6(3) . . . . ?
O4 C15 C16 C21 6.3(5) . . . . ?
Y C15 C16 C21 -79.4(10) . . . . ?
C21 C16 C17 C18 -0.6(5) . . . . ?
C15 C16 C17 C18 -177.0(3) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C20 1.5(6) . . . . ?
C18 C19 C20 C21 -2.3(7) . . . . ?
C19 C20 C21 C16 1.7(6) . . . . ?
C17 C16 C21 C20 -0.2(5) . . . . ?
C15 C16 C21 C20 176.2(3) . . . . ?
Y O5 C22 O6 2.4(3) . . . . ?
Y O5 C22 C23 -175.9(2) . . . . ?
Y O6 C22 O5 -2.4(3) . . . . ?
Y O6 C22 C23 175.8(2) . . . . ?
O5 C22 C23 C24 1.0(4) . . . . ?
O6 C22 C23 C24 -177.3(3) . . . . ?
O5 C22 C23 C28 -178.1(3) . . . . ?
O6 C22 C23 C28 3.6(4) . . . . ?
C28 C23 C24 C25 -2.0(4) . . . . ?
C22 C23 C24 C25 178.9(3) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C27 C28 C23 -0.2(4) . . . . ?
C24 C23 C28 C27 1.4(4) . . . . ?
C22 C23 C28 C27 -179.5(3) . . . . ?
Fe1 O7 C29 O8 4.0(4) . . . . ?
Fe1 O7 C29 C30 -176.80(16) . . . . ?
Fe2 O8 C29 O7 -15.8(4) . . . . ?
Fe2 O8 C29 C30 165.04(17) . . . . ?
O7 C29 C30 C35 176.6(2) . . . . ?
O8 C29 C30 C35 -4.2(4) . . . . ?
O7 C29 C30 C31 -2.1(4) . . . . ?
O8 C29 C30 C31 177.2(3) . . . . ?
C35 C30 C31 C32 0.4(4) . . . . ?
C29 C30 C31 C32 179.1(3) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C30 0.2(4) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
C29 C30 C35 C34 -178.9(3) . . . . ?
Fe1 O9 C36 O10 -15.9(4) . . . . ?
Fe1 O9 C36 C37 161.45(17) . . . . ?
Fe2 O10 C36 O9 2.0(4) . . . . ?
Fe2 O10 C36 C37 -175.33(17) . . . . ?
O9 C36 C37 C38 6.4(4) . . . . ?
O10 C36 C37 C38 -176.0(2) . . . . ?
O9 C36 C37 C42 -170.6(2) . . . . ?
O10 C36 C37 C42 7.0(4) . . . . ?
C42 C37 C38 C39 1.8(4) . . . . ?
C36 C37 C38 C39 -175.2(3) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C38 C39 C40 C41 -2.1(5) . . . . ?
C39 C40 C41 C42 1.6(5) . . . . ?
C40 C41 C42 C37 0.5(5) . . . . ?
C38 C37 C42 C41 -2.2(4) . . . . ?
C36 C37 C42 C41 174.9(3) . . . . ?

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
C1 H1A O5 0.99 2.45 3.132(3) 125.7 .
C2 H2A N1S 0.99 2.62 3.517(5) 150.1 4_565
C3 H3C O7 0.98 2.51 3.092(3) 118.2 .
C6 H6C O9 0.98 2.46 2.960(4) 111.4 .
C7 H7C O3 0.98 2.39 3.228(3) 143.2 .
C10 H10B O8 0.98 2.59 3.160(4) 117.4 .
C11 H11B O4 0.99 2.45 3.432(4) 173.8 2_656
C13 H13B O10 0.98 2.48 3.048(4) 116.6 .

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.096


_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1536186'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-06-05 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         'C42 H54 Fe2 Ho N5 O14, C2 H3 N'
_chemical_formula_sum            'C44 H57 Fe2 Ho N6 O14'
_chemical_formula_weight         1170.58

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8582(17)
_cell_length_b                   19.684(3)
_cell_length_c                   20.475(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.818(3)
_cell_angle_gamma                90
_cell_volume                     4762.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5505
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.22

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale red-brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.318
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10883
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10883
_reflns_number_gt                9209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0300P)²+3.7885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10883
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_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
Ho Ho 0.57874(2) 0.78777(2) 0.32382(2) 0.01494(5) Uani 1 1 d . . . . .
Fe1 Fe 0.73102(3) 0.70146(2) 0.44323(2) 0.01447(9) Uani 1 1 d . . . . .
Fe2 Fe 0.62177(3) 0.61757(2) 0.32134(2) 0.01467(9) Uani 1 1 d . . . . .
O O 0.61040(16) 0.68324(9) 0.38410(9) 0.0155(4) Uani 1 1 d . . . . .
O1 O 0.69357(17) 0.79673(9) 0.42211(9) 0.0172(4) Uani 1 1 d . . . . .
O2 O 0.56546(16) 0.68729(10) 0.25930(9) 0.0172(4) Uani 1 1 d . . . . .
O3 O 0.75106(17) 0.78861(9) 0.26814(10) 0.0182(4) Uani 1 1 d . . . . .
O4 O 0.69397(17) 0.88710(10) 0.30542(9) 0.0196(4) Uani 1 1 d . . . . .
O5 O 0.48684(17) 0.88210(10) 0.37288(10) 0.0217(4) Uani 1 1 d . . . . .
O6 O 0.42415(17) 0.77950(10) 0.39478(10) 0.0187(4) Uani 1 1 d . . . . .
O7 O 0.78529(16) 0.60258(10) 0.46126(9) 0.0181(4) Uani 1 1 d . . . . .
O8 O 0.68918(16) 0.54223(10) 0.38133(9) 0.0181(4) Uani 1 1 d . . . . .
O9 O 0.85836(16) 0.70249(9) 0.38140(10) 0.0178(4) Uani 1 1 d . . . . .
O10 O 0.78716(16) 0.63347(10) 0.30036(9) 0.0181(4) Uani 1 1 d . . . . .
O11 O 0.52815(17) 0.83226(11) 0.21047(10) 0.0231(5) Uani 1 1 d . . . . .
O12 O 0.39081(17) 0.79206(11) 0.26056(10) 0.0247(5) Uani 1 1 d . . . . .
O13 O 0.36231(19) 0.82076(13) 0.15749(11) 0.0345(6) Uani 1 1 d . . . . .
N1 N 0.8556(2) 0.75435(12) 0.51307(11) 0.0190(5) Uani 1 1 d . . . . .
N2 N 0.6476(2) 0.68875(12) 0.53646(11) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.6051(2) 0.55483(12) 0.23032(11) 0.0186(5) Uani 1 1 d . . . . .
N4 N 0.4544(2) 0.56937(12) 0.33141(11) 0.0182(5) Uani 1 1 d . . . . .
N5 N 0.4252(2) 0.81520(13) 0.20810(12) 0.0231(5) Uani 1 1 d . . . . .
C1 C 0.7611(3) 0.84980(16) 0.45243(14) 0.0235(7) Uani 1 1 d . . . . .
H1A H 0.7217 0.8705 0.4883 0.028 Uiso 1 1 calc R U . . .
H1B H 0.7739 0.8856 0.4199 0.028 Uiso 1 1 calc R U . . .
C2 C 0.8733(3) 0.82008(15) 0.47953(15) 0.0231(6) Uani 1 1 d . . . . .
H2A H 0.9223 0.8128 0.4433 0.028 Uiso 1 1 calc R U . . .
H2B H 0.9119 0.8524 0.5110 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9632(3) 0.71674(16) 0.52485(16) 0.0261(7) Uani 1 1 d . . . . .
H3A H 1.0174 0.7441 0.5524 0.039 Uiso 1 1 calc R U . . .
H3B H 0.9942 0.7073 0.4829 0.039 Uiso 1 1 calc R U . . .
H3C H 0.9495 0.6738 0.5471 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8037(3) 0.76443(16) 0.57570(14) 0.0214(6) Uani 1 1 d . . . . .
H4A H 0.7547 0.8052 0.5726 0.026 Uiso 1 1 calc R U . . .
H4B H 0.8637 0.7718 0.6116 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7344(3) 0.70304(15) 0.59065(14) 0.0207(6) Uani 1 1 d . . . . .
H5A H 0.7848 0.6631 0.5977 0.025 Uiso 1 1 calc R U . . .
H5B H 0.6971 0.7111 0.6315 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6002(3) 0.62043(15) 0.54768(15) 0.0245(7) Uani 1 1 d . . . . .
H6A H 0.5642 0.6204 0.5891 0.037 Uiso 1 1 calc R U . . .
H6B H 0.6612 0.5867 0.5498 0.037 Uiso 1 1 calc R U . . .
H6C H 0.5438 0.6091 0.5116 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5524(2) 0.73808(16) 0.53495(14) 0.0230(6) Uani 1 1 d . . . . .
H7A H 0.5126 0.7330 0.5747 0.034 Uiso 1 1 calc R U . . .
H7B H 0.4997 0.7293 0.4964 0.034 Uiso 1 1 calc R U . . .
H7C H 0.5821 0.7844 0.5327 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5550(3) 0.67126(15) 0.19215(13) 0.0219(6) Uani 1 1 d . . . . .
H8A H 0.5841 0.7094 0.1669 0.026 Uiso 1 1 calc R U . . .
H8B H 0.4741 0.6647 0.1773 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6209(3) 0.60658(15) 0.17888(14) 0.0230(6) Uani 1 1 d . . . . .
H9A H 0.5940 0.5881 0.1354 0.028 Uiso 1 1 calc R U . . .
H9B H 0.7023 0.6174 0.1784 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6912(3) 0.50060(15) 0.22817(15) 0.0250(7) Uani 1 1 d . . . . .
H10A H 0.6836 0.4786 0.1851 0.037 Uiso 1 1 calc R U . . .
H10B H 0.6801 0.4669 0.2622 0.037 Uiso 1 1 calc R U . . .
H10C H 0.7670 0.5204 0.2358 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4898(2) 0.52413(15) 0.22289(15) 0.0220(6) Uani 1 1 d . . . . .
H11A H 0.4910 0.4822 0.1962 0.026 Uiso 1 1 calc R U . . .
H11B H 0.4359 0.5564 0.2001 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4521(3) 0.50748(15) 0.28968(15) 0.0229(6) Uani 1 1 d . . . . .
H12A H 0.3744 0.4887 0.2849 0.028 Uiso 1 1 calc R U . . .
H12B H 0.5028 0.4726 0.3110 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4366(3) 0.54973(16) 0.39938(14) 0.0243(7) Uani 1 1 d . . . . .
H13A H 0.3634 0.5267 0.4002 0.036 Uiso 1 1 calc R U . . .
H13B H 0.4372 0.5905 0.4269 0.036 Uiso 1 1 calc R U . . .
H13C H 0.4973 0.5190 0.4162 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3615(2) 0.61703(15) 0.30957(15) 0.0222(6) Uani 1 1 d . . . . .
H14A H 0.2884 0.5944 0.3121 0.033 Uiso 1 1 calc R U . . .
H14B H 0.3695 0.6309 0.2642 0.033 Uiso 1 1 calc R U . . .
H14C H 0.3655 0.6572 0.3380 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7624(2) 0.85266(14) 0.27468(13) 0.0171(6) Uani 1 1 d . . . . .
C16 C 0.8579(2) 0.88792(15) 0.24463(13) 0.0182(6) Uani 1 1 d . . . . .
C17 C 0.9365(2) 0.85085(15) 0.21192(14) 0.0207(6) Uani 1 1 d . . . . .
H17A H 0.9305 0.8028 0.2090 0.025 Uiso 1 1 calc R U . . .
C18 C 1.0234(3) 0.88423(17) 0.18379(15) 0.0247(7) Uani 1 1 d . . . . .
H18A H 1.0771 0.8589 0.1620 0.030 Uiso 1 1 calc R U . . .
C19 C 1.0322(3) 0.95440(17) 0.18731(15) 0.0277(7) Uani 1 1 d . . . . .
H19A H 1.0908 0.9772 0.1671 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9552(3) 0.99114(16) 0.22040(15) 0.0262(7) Uani 1 1 d . . . . .
H20A H 0.9621 1.0391 0.2236 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8682(3) 0.95844(15) 0.24895(14) 0.0225(6) Uani 1 1 d . . . . .
H21A H 0.8156 0.9840 0.2714 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4288(2) 0.84279(14) 0.40589(14) 0.0183(6) Uani 1 1 d . . . . .
C23 C 0.3684(2) 0.87092(15) 0.46148(14) 0.0224(6) Uani 1 1 d . . . . .
C24 C 0.3840(3) 0.93831(16) 0.48117(17) 0.0305(7) Uani 1 1 d . . . . .
H24A H 0.4299 0.9675 0.4576 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3329(3) 0.96312(18) 0.53515(18) 0.0391(9) Uani 1 1 d . . . . .
H25A H 0.3445 1.0089 0.5489 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2651(3) 0.9205(2) 0.56847(18) 0.0409(9) Uani 1 1 d . . . . .
H26A H 0.2301 0.9371 0.6054 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2475(3) 0.85379(19) 0.54870(17) 0.0361(8) Uani 1 1 d . . . . .
H27A H 0.1997 0.8251 0.5715 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2998(3) 0.82913(16) 0.49555(16) 0.0269(7) Uani 1 1 d . . . . .
H28A H 0.2886 0.7832 0.4824 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7500(2) 0.54761(14) 0.43476(13) 0.0169(6) Uani 1 1 d . . . . .
C30 C 0.7795(2) 0.48271(14) 0.47118(14) 0.0181(6) Uani 1 1 d . . . . .
C31 C 0.8509(2) 0.48251(15) 0.52821(14) 0.0206(6) Uani 1 1 d . . . . .
H31A H 0.8867 0.5233 0.5436 0.025 Uiso 1 1 calc R U . . .
C32 C 0.8701(3) 0.42232(16) 0.56306(15) 0.0256(7) Uani 1 1 d . . . . .
H32A H 0.9205 0.4217 0.6017 0.031 Uiso 1 1 calc R U . . .
C33 C 0.8156(3) 0.36327(16) 0.54124(15) 0.0246(7) Uani 1 1 d . . . . .
H33A H 0.8260 0.3227 0.5661 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7463(3) 0.36305(16) 0.48380(15) 0.0257(7) Uani 1 1 d . . . . .
H34A H 0.7110 0.3221 0.4684 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7283(2) 0.42280(15) 0.44842(14) 0.0207(6) Uani 1 1 d . . . . .
H35A H 0.6809 0.4227 0.4087 0.025 Uiso 1 1 calc R U . . .
C36 C 0.8620(2) 0.67306(14) 0.32680(14) 0.0166(6) Uani 1 1 d . . . . .
C37 C 0.9638(2) 0.68637(14) 0.29011(14) 0.0171(6) Uani 1 1 d . . . . .
C38 C 1.0515(3) 0.72663(15) 0.31768(14) 0.0209(6) Uani 1 1 d . . . . .
H38A H 1.0470 0.7455 0.3601 0.025 Uiso 1 1 calc R U . . .
C39 C 1.1455(2) 0.73946(16) 0.28370(15) 0.0236(6) Uani 1 1 d . . . . .
H39A H 1.2053 0.7670 0.3028 0.028 Uiso 1 1 calc R U . . .
C40 C 1.1523(3) 0.71198(15) 0.22169(16) 0.0245(7) Uani 1 1 d . . . . .
H40A H 1.2166 0.7208 0.1983 0.029 Uiso 1 1 calc R U . . .
C41 C 1.0656(2) 0.67188(15) 0.19392(15) 0.0224(6) Uani 1 1 d . . . . .
H41A H 1.0703 0.6532 0.1514 0.027 Uiso 1 1 calc R U . . .
C42 C 0.9715(2) 0.65874(15) 0.22801(14) 0.0197(6) Uani 1 1 d . . . . .
H42A H 0.9122 0.6308 0.2089 0.024 Uiso 1 1 calc R U . . .
N1S N 0.9011(5) 0.5513(2) 0.09990(18) 0.0793(14) Uani 1 1 d . . . . .
C2S C 0.9142(4) 0.4213(2) 0.1207(2) 0.0546(12) Uani 1 1 d . . . . .
H2S1 H 0.8729 0.4109 0.1590 0.082 Uiso 1 1 calc R U . . .
H2S2 H 0.9933 0.4073 0.1292 0.082 Uiso 1 1 calc R U . . .
H2S3 H 0.8797 0.3968 0.0824 0.082 Uiso 1 1 calc R U . . .
C1S C 0.9090(4) 0.4944(2) 0.10797(19) 0.0474(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho O1 2.340(2) . ?
Ho O2 2.3763(19) . ?
Ho O 2.4123(19) . ?
Ho O5 2.414(2) . ?
Ho O3 2.4222(19) . ?
Ho O4 2.4328(19) . ?
Ho O6 2.4382(19) . ?
Ho O12 2.483(2) . ?
Ho O11 2.506(2) . ?
Ho C22 2.768(3) . ?
Ho C15 2.785(3) . ?
Ho N5 2.915(3) . ?
Fe1 O 1.8300(19) . ?
Fe1 O1 1.9670(19) . ?
Fe1 O9 2.0504(19) . ?
Fe1 O7 2.0733(19) . ?
Fe1 N1 2.227(2) . ?
Fe1 N2 2.236(2) . ?
Fe2 O 1.8356(19) . ?
Fe2 O2 1.9497(19) . ?
Fe2 O8 2.0448(19) . ?
Fe2 O10 2.0665(19) . ?
Fe2 N4 2.226(2) . ?
Fe2 N3 2.231(2) . ?
O1 C1 1.426(3) . ?
O2 C8 1.406(3) . ?
O3 C15 1.274(3) . ?
O4 C15 1.265(3) . ?
O5 C22 1.268(3) . ?
O6 C22 1.267(3) . ?
O7 C29 1.266(3) . ?
O8 C29 1.263(3) . ?
O9 C36 1.263(3) . ?
O10 C36 1.268(3) . ?
O11 N5 1.264(3) . ?
O12 N5 1.265(3) . ?
O13 N5 1.229(3) . ?
N1 C3 1.477(4) . ?
N1 C4 1.482(4) . ?
N1 C2 1.488(4) . ?
N2 C5 1.475(4) . ?
N2 C6 1.483(4) . ?
N2 C7 1.488(4) . ?
N3 C10 1.481(4) . ?
N3 C9 1.488(4) . ?
N3 C11 1.491(4) . ?
N4 C13 1.476(4) . ?
N4 C14 1.486(4) . ?
N4 C12 1.487(4) . ?
C1 C2 1.515(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.507(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.530(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.503(4) . ?
C16 C21 1.396(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.387(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.500(4) . ?
C23 C28 1.386(4) . ?
C23 C24 1.394(4) . ?
C24 C25 1.393(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.506(4) . ?
C30 C31 1.383(4) . ?
C30 C35 1.389(4) . ?
C31 C32 1.392(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.377(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.388(4) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.498(4) . ?
C37 C38 1.389(4) . ?
C37 C42 1.393(4) . ?
C38 C39 1.386(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.389(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.390(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
N1S C1S 1.134(5) . ?
C2S C1S 1.462(6) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho O2 123.20(6) . . ?
O1 Ho O 64.53(6) . . ?
O2 Ho O 64.84(6) . . ?
O1 Ho O5 80.48(7) . . ?
O2 Ho O5 149.35(7) . . ?
O Ho O5 119.96(6) . . ?
O1 Ho O3 87.21(7) . . ?
O2 Ho O3 76.30(6) . . ?
O Ho O3 98.36(6) . . ?
O5 Ho O3 128.22(6) . . ?
O1 Ho O4 77.22(7) . . ?
O2 Ho O4 126.49(6) . . ?
O Ho O4 134.38(7) . . ?
O5 Ho O4 74.06(7) . . ?
O3 Ho O4 54.17(6) . . ?
O1 Ho O6 84.55(7) . . ?
O2 Ho O6 104.93(6) . . ?
O Ho O6 74.38(6) . . ?
O5 Ho O6 54.21(6) . . ?
O3 Ho O6 170.80(7) . . ?
O4 Ho O6 127.31(6) . . ?
O1 Ho O12 151.40(7) . . ?
O2 Ho O12 73.96(7) . . ?
O Ho O12 112.97(6) . . ?
O5 Ho O12 76.94(7) . . ?
O3 Ho O12 120.65(7) . . ?
O4 Ho O12 112.51(7) . . ?
O6 Ho O12 68.06(7) . . ?
O1 Ho O11 147.88(7) . . ?
O2 Ho O11 77.08(7) . . ?
O Ho O11 141.88(7) . . ?
O5 Ho O11 92.02(7) . . ?
O3 Ho O11 72.99(7) . . ?
O4 Ho O11 70.70(7) . . ?
O6 Ho O11 116.21(7) . . ?
O12 Ho O11 50.98(6) . . ?
O1 Ho C22 78.79(8) . . ?
O2 Ho C22 130.33(8) . . ?
O Ho C22 95.94(7) . . ?
O5 Ho C22 27.25(7) . . ?
O3 Ho C22 153.32(8) . . ?
O4 Ho C22 100.22(8) . . ?
O6 Ho C22 27.23(7) . . ?
O12 Ho C22 73.09(8) . . ?
O11 Ho C22 108.03(7) . . ?
O1 Ho C15 81.95(7) . . ?
O2 Ho C15 101.43(8) . . ?
O Ho C15 118.90(7) . . ?
O5 Ho C15 101.04(8) . . ?
O3 Ho C15 27.20(7) . . ?
O4 Ho C15 26.99(7) . . ?
O6 Ho C15 153.61(8) . . ?
O12 Ho C15 119.38(7) . . ?
O11 Ho C15 68.82(7) . . ?
C22 Ho C15 126.99(9) . . ?
O1 Ho N5 164.54(7) . . ?
O2 Ho N5 72.22(7) . . ?
O Ho N5 129.32(7) . . ?
O5 Ho N5 85.56(7) . . ?
O3 Ho N5 96.34(7) . . ?
O4 Ho N5 92.63(7) . . ?
O6 Ho N5 92.69(7) . . ?
O12 Ho N5 25.53(7) . . ?
O11 Ho N5 25.56(6) . . ?
C22 Ho N5 91.80(8) . . ?
C15 Ho N5 94.33(7) . . ?
O Fe1 O1 83.80(8) . . ?
O Fe1 O9 99.71(8) . . ?
O1 Fe1 O9 91.10(8) . . ?
O Fe1 O7 98.49(8) . . ?
O1 Fe1 O7 174.35(8) . . ?
O9 Fe1 O7 83.43(8) . . ?
O Fe1 N1 162.97(9) . . ?
O1 Fe1 N1 79.67(9) . . ?
O9 Fe1 N1 84.75(8) . . ?
O7 Fe1 N1 98.35(8) . . ?
O Fe1 N2 99.54(9) . . ?
O1 Fe1 N2 100.75(8) . . ?
O9 Fe1 N2 158.35(9) . . ?
O7 Fe1 N2 84.02(8) . . ?
N1 Fe1 N2 79.70(9) . . ?
O Fe1 Ho 43.80(6) . . ?
O1 Fe1 Ho 42.56(6) . . ?
O9 Fe1 Ho 85.68(6) . . ?
O7 Fe1 Ho 137.82(6) . . ?
N1 Fe1 Ho 121.06(6) . . ?
N2 Fe1 Ho 115.26(6) . . ?
O Fe2 O2 85.36(8) . . ?
O Fe2 O8 97.95(8) . . ?
O2 Fe2 O8 175.64(8) . . ?
O Fe2 O10 99.53(8) . . ?
O2 Fe2 O10 92.12(8) . . ?
O8 Fe2 O10 84.54(8) . . ?
O Fe2 N4 96.71(9) . . ?
O2 Fe2 N4 95.80(8) . . ?
O8 Fe2 N4 86.67(8) . . ?
O10 Fe2 N4 162.44(8) . . ?
O Fe2 N3 165.50(9) . . ?
O2 Fe2 N3 81.01(8) . . ?
O8 Fe2 N3 95.92(8) . . ?
O10 Fe2 N3 85.95(8) . . ?
N4 Fe2 N3 79.87(9) . . ?
O Fe2 Ho 43.40(6) . . ?
O2 Fe2 Ho 43.14(6) . . ?
O8 Fe2 Ho 139.42(6) . . ?
O10 Fe2 Ho 90.00(5) . . ?
N4 Fe2 Ho 106.46(6) . . ?
N3 Fe2 Ho 123.83(6) . . ?
Fe1 O Fe2 120.12(10) . . ?
Fe1 O Ho 104.52(8) . . ?
Fe2 O Ho 105.07(8) . . ?
C1 O1 Fe1 119.65(18) . . ?
C1 O1 Ho 133.98(17) . . ?
Fe1 O1 Ho 102.79(8) . . ?
C8 O2 Fe2 118.46(17) . . ?
C8 O2 Ho 136.62(17) . . ?
Fe2 O2 Ho 102.74(8) . . ?
C15 O3 Ho 92.45(16) . . ?
C15 O4 Ho 92.20(16) . . ?
C22 O5 Ho 92.11(16) . . ?
C22 O6 Ho 91.05(16) . . ?
C29 O7 Fe1 129.76(18) . . ?
C29 O8 Fe2 128.70(18) . . ?
C36 O9 Fe1 128.58(18) . . ?
C36 O10 Fe2 130.31(18) . . ?
N5 O11 Ho 95.63(15) . . ?
N5 O12 Ho 96.68(16) . . ?
C3 N1 C4 110.0(2) . . ?
C3 N1 C2 111.0(2) . . ?
C4 N1 C2 111.6(2) . . ?
C3 N1 Fe1 112.83(18) . . ?
C4 N1 Fe1 108.46(17) . . ?
C2 N1 Fe1 102.80(17) . . ?
C5 N2 C6 107.8(2) . . ?
C5 N2 C7 111.8(2) . . ?
C6 N2 C7 107.3(2) . . ?
C5 N2 Fe1 106.87(17) . . ?
C6 N2 Fe1 115.75(17) . . ?
C7 N2 Fe1 107.36(17) . . ?
C10 N3 C9 110.1(2) . . ?
C10 N3 C11 109.5(2) . . ?
C9 N3 C11 112.0(2) . . ?
C10 N3 Fe2 114.26(17) . . ?
C9 N3 Fe2 101.81(17) . . ?
C11 N3 Fe2 109.02(16) . . ?
C13 N4 C14 106.7(2) . . ?
C13 N4 C12 109.3(2) . . ?
C14 N4 C12 111.5(2) . . ?
C13 N4 Fe2 113.45(18) . . ?
C14 N4 Fe2 110.29(17) . . ?
C12 N4 Fe2 105.62(17) . . ?
O13 N5 O11 121.6(2) . . ?
O13 N5 O12 122.2(3) . . ?
O11 N5 O12 116.2(2) . . ?
O13 N5 Ho 174.1(2) . . ?
O11 N5 Ho 58.81(14) . . ?
O12 N5 Ho 57.79(14) . . ?
O1 C1 C2 108.7(2) . . ?
O1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 110.6(2) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 110.0(2) . . ?
N1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C4 111.0(2) . . ?
N2 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C9 110.8(2) . . ?
O2 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C8 110.3(2) . . ?
N3 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 109.5(2) . . ?
N3 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N4 C12 C11 110.5(2) . . ?
N4 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N4 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O3 121.1(2) . . ?
O4 C15 C16 119.5(2) . . ?
O3 C15 C16 119.4(2) . . ?
O4 C15 Ho 60.82(14) . . ?
O3 C15 Ho 60.35(14) . . ?
C16 C15 Ho 176.92(19) . . ?
C21 C16 C17 119.4(3) . . ?
C21 C16 C15 119.9(3) . . ?
C17 C16 C15 120.7(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C20 C21 C16 120.0(3) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
O6 C22 O5 121.4(3) . . ?
O6 C22 C23 118.9(2) . . ?
O5 C22 C23 119.6(3) . . ?
O6 C22 Ho 61.73(14) . . ?
O5 C22 Ho 60.64(14) . . ?
C23 C22 Ho 167.6(2) . . ?
C28 C23 C24 119.2(3) . . ?
C28 C23 C22 120.0(3) . . ?
C24 C23 C22 120.7(3) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28A 119.7 . . ?
C23 C28 H28A 119.7 . . ?
O8 C29 O7 125.9(3) . . ?
O8 C29 C30 116.7(2) . . ?
O7 C29 C30 117.3(2) . . ?
C31 C30 C35 120.0(3) . . ?
C31 C30 C29 121.4(3) . . ?
C35 C30 C29 118.5(3) . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C30 120.0(3) . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
O9 C36 O10 125.8(3) . . ?
O9 C36 C37 116.9(2) . . ?
O10 C36 C37 117.3(2) . . ?
C38 C37 C42 119.3(3) . . ?
C38 C37 C36 120.2(3) . . ?
C42 C37 C36 120.4(3) . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 H42A 119.9 . . ?
C37 C42 H42A 119.9 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C1S C2S 176.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 O Fe2 134.28(12) . . . . ?
O9 Fe1 O Fe2 44.22(12) . . . . ?
O7 Fe1 O Fe2 -40.51(12) . . . . ?
N1 Fe1 O Fe2 148.2(2) . . . . ?
N2 Fe1 O Fe2 -125.82(11) . . . . ?
Ho Fe1 O Fe2 117.43(14) . . . . ?
O1 Fe1 O Ho 16.84(8) . . . . ?
O9 Fe1 O Ho -73.21(8) . . . . ?
O7 Fe1 O Ho -157.95(7) . . . . ?
N1 Fe1 O Ho 30.8(3) . . . . ?
N2 Fe1 O Ho 116.74(8) . . . . ?
O2 Fe2 O Fe1 -128.75(12) . . . . ?
O8 Fe2 O Fe1 48.38(12) . . . . ?
O10 Fe2 O Fe1 -37.38(12) . . . . ?
N4 Fe2 O Fe1 135.94(11) . . . . ?
N3 Fe2 O Fe1 -148.7(3) . . . . ?
Ho Fe2 O Fe1 -117.15(14) . . . . ?
O2 Fe2 O Ho -11.60(8) . . . . ?
O8 Fe2 O Ho 165.54(8) . . . . ?
O10 Fe2 O Ho 79.78(9) . . . . ?
N4 Fe2 O Ho -106.91(9) . . . . ?
N3 Fe2 O Ho -31.5(4) . . . . ?
Ho O11 N5 O13 -173.1(2) . . . . ?
Ho O11 N5 O12 6.8(3) . . . . ?
Ho O12 N5 O13 173.0(2) . . . . ?
Ho O12 N5 O11 -6.8(3) . . . . ?
Fe1 O1 C1 C2 18.3(3) . . . . ?
Ho O1 C1 C2 -136.3(2) . . . . ?
C3 N1 C2 C1 165.7(2) . . . . ?
C4 N1 C2 C1 -71.2(3) . . . . ?
Fe1 N1 C2 C1 44.8(3) . . . . ?
O1 C1 C2 N1 -43.4(3) . . . . ?
C3 N1 C4 C5 -85.2(3) . . . . ?
C2 N1 C4 C5 151.1(2) . . . . ?
Fe1 N1 C4 C5 38.6(3) . . . . ?
C6 N2 C5 C4 167.9(2) . . . . ?
C7 N2 C5 C4 -74.3(3) . . . . ?
Fe1 N2 C5 C4 42.9(3) . . . . ?
N1 C4 C5 N2 -56.5(3) . . . . ?
Fe2 O2 C8 C9 -15.5(3) . . . . ?
Ho O2 C8 C9 144.4(2) . . . . ?
C10 N3 C9 C8 -164.8(2) . . . . ?
C11 N3 C9 C8 73.1(3) . . . . ?
Fe2 N3 C9 C8 -43.2(2) . . . . ?
O2 C8 C9 N3 41.5(3) . . . . ?
C10 N3 C11 C12 91.0(3) . . . . ?
C9 N3 C11 C12 -146.5(2) . . . . ?
Fe2 N3 C11 C12 -34.6(3) . . . . ?
C13 N4 C12 C11 -170.3(2) . . . . ?
C14 N4 C12 C11 71.9(3) . . . . ?
Fe2 N4 C12 C11 -47.9(3) . . . . ?
N3 C11 C12 N4 57.1(3) . . . . ?
Ho O4 C15 O3 -2.8(3) . . . . ?
Ho O4 C15 C16 176.5(2) . . . . ?
Ho O3 C15 O4 2.8(3) . . . . ?
Ho O3 C15 C16 -176.5(2) . . . . ?
O4 C15 C16 C21 -2.1(4) . . . . ?
O3 C15 C16 C21 177.1(3) . . . . ?
O4 C15 C16 C17 178.2(3) . . . . ?
O3 C15 C16 C17 -2.5(4) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C15 C16 C17 C18 179.2(3) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C18 C19 C20 C21 -1.2(5) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
C17 C16 C21 C20 0.6(4) . . . . ?
C15 C16 C21 C20 -179.0(3) . . . . ?
Ho O6 C22 O5 11.2(3) . . . . ?
Ho O6 C22 C23 -165.9(2) . . . . ?
Ho O5 C22 O6 -11.3(3) . . . . ?
Ho O5 C22 C23 165.7(2) . . . . ?
O6 C22 C23 C28 -6.4(4) . . . . ?
O5 C22 C23 C28 176.5(3) . . . . ?
Ho C22 C23 C28 -95.8(10) . . . . ?
O6 C22 C23 C24 171.0(3) . . . . ?
O5 C22 C23 C24 -6.1(4) . . . . ?
Ho C22 C23 C24 81.6(10) . . . . ?
C28 C23 C24 C25 1.1(5) . . . . ?
C22 C23 C24 C25 -176.4(3) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C27 C28 C23 -0.9(5) . . . . ?
C24 C23 C28 C27 -0.2(5) . . . . ?
C22 C23 C28 C27 177.3(3) . . . . ?
Fe2 O8 C29 O7 -2.6(4) . . . . ?
Fe2 O8 C29 C30 175.10(17) . . . . ?
Fe1 O7 C29 O8 16.3(4) . . . . ?
Fe1 O7 C29 C30 -161.37(18) . . . . ?
O8 C29 C30 C31 176.3(3) . . . . ?
O7 C29 C30 C31 -5.8(4) . . . . ?
O8 C29 C30 C35 -7.4(4) . . . . ?
O7 C29 C30 C35 170.5(3) . . . . ?
C35 C30 C31 C32 -0.7(4) . . . . ?
C29 C30 C31 C32 175.5(3) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C31 C32 C33 C34 2.8(5) . . . . ?
C32 C33 C34 C35 -1.9(5) . . . . ?
C33 C34 C35 C30 -0.3(4) . . . . ?
C31 C30 C35 C34 1.7(4) . . . . ?
C29 C30 C35 C34 -174.7(3) . . . . ?
Fe1 O9 C36 O10 -3.5(4) . . . . ?
Fe1 O9 C36 C37 176.36(17) . . . . ?
Fe2 O10 C36 O9 15.3(4) . . . . ?
Fe2 O10 C36 C37 -164.61(18) . . . . ?
O9 C36 C37 C38 3.2(4) . . . . ?
O10 C36 C37 C38 -176.9(3) . . . . ?
O9 C36 C37 C42 -176.6(3) . . . . ?
O10 C36 C37 C42 3.3(4) . . . . ?
C42 C37 C38 C39 0.3(4) . . . . ?
C36 C37 C38 C39 -179.5(3) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C41 -0.1(5) . . . . ?
C39 C40 C41 C42 -0.2(5) . . . . ?
C40 C41 C42 C37 0.5(4) . . . . ?
C38 C37 C42 C41 -0.5(4) . . . . ?
C36 C37 C42 C41 179.3(3) . . . . ?

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
C1 H1B O4 0.99 2.45 3.135(4) 125.6 .
C2 H2B N1S 0.99 2.64 3.530(5) 149.7 4_576
C3 H3B O9 0.98 2.52 3.104(4) 118.0 .
C6 H6B O7 0.98 2.45 2.954(4) 111.5 .
C7 H7B O6 0.98 2.41 3.237(4) 142.2 .
C10 H10C O10 0.98 2.59 3.168(4) 117.9 .
C11 H11A O5 0.99 2.45 3.439(4) 174.1 2_645
C13 H13C O8 0.98 2.48 3.052(4) 116.7 .

_refine_diff_density_max         1.568
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.104


_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1536179'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-06-05 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         'C42 H54 Dy Fe2 N5 O14, C2 H3 N '
_chemical_formula_sum            'C44 H57 Dy Fe2 N6 O14'
_chemical_formula_weight         1168.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.851(3)
_cell_length_b                   19.653(4)
_cell_length_c                   20.449(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.611(5)
_cell_angle_gamma                90
_cell_volume                     4747.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3238
_cell_measurement_theta_min      2.183
_cell_measurement_theta_max      23.594
_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             2372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10994
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.439
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10994
_reflns_number_gt                6466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0213P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10994
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_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
Dy Dy 0.42150(2) 0.78786(2) 0.67585(2) 0.02086(8) Uani 1 1 d . . . . .
Fe1 Fe 0.26948(6) 0.70148(4) 0.55632(4) 0.01959(18) Uani 1 1 d . . . . .
Fe2 Fe 0.37868(6) 0.61741(4) 0.67818(4) 0.01976(19) Uani 1 1 d . . . . .
O O 0.3903(3) 0.68310(16) 0.61527(17) 0.0183(8) Uani 1 1 d . . . . .
O1 O 0.3065(3) 0.79677(17) 0.57785(18) 0.0216(9) Uani 1 1 d . . . . .
O2 O 0.4350(3) 0.68690(16) 0.73988(17) 0.0195(8) Uani 1 1 d . . . . .
O3 O 0.2490(3) 0.78906(18) 0.73201(18) 0.0219(8) Uani 1 1 d . . . . .
O4 O 0.3056(3) 0.88754(17) 0.69454(19) 0.0254(9) Uani 1 1 d . . . . .
O5 O 0.5138(3) 0.88224(18) 0.62671(19) 0.0267(9) Uani 1 1 d . . . . .
O6 O 0.5776(3) 0.78036(18) 0.60439(18) 0.0229(9) Uani 1 1 d . . . . .
O7 O 0.2153(3) 0.60212(17) 0.53830(19) 0.0233(9) Uani 1 1 d . . . . .
O8 O 0.3111(3) 0.54187(17) 0.61811(19) 0.0234(9) Uani 1 1 d . . . . .
O9 O 0.1425(3) 0.70216(17) 0.61848(18) 0.0213(8) Uani 1 1 d . . . . .
O10 O 0.2131(3) 0.63308(18) 0.69923(18) 0.0237(9) Uani 1 1 d . . . . .
O11 O 0.4728(3) 0.83260(19) 0.78920(19) 0.0283(10) Uani 1 1 d . . . . .
O12 O 0.6099(3) 0.79196(19) 0.73930(19) 0.0294(9) Uani 1 1 d . . . . .
O13 O 0.6389(3) 0.8211(2) 0.8420(2) 0.0404(11) Uani 1 1 d . . . . .
N1 N 0.1453(4) 0.7540(2) 0.4866(2) 0.0224(11) Uani 1 1 d . . . . .
N2 N 0.3528(4) 0.6889(2) 0.4637(2) 0.0221(11) Uani 1 1 d . . . . .
N3 N 0.3955(4) 0.5549(2) 0.7694(2) 0.0242(11) Uani 1 1 d . . . . .
N4 N 0.5456(4) 0.5693(2) 0.6683(2) 0.0231(11) Uani 1 1 d . . . . .
N5 N 0.5757(4) 0.8150(2) 0.7916(3) 0.0268(12) Uani 1 1 d . . . . .
C1 C 0.2386(4) 0.8498(3) 0.5469(3) 0.0297(14) Uani 1 1 d . . . . .
H1A H 0.2781 0.8704 0.5110 0.036 Uiso 1 1 calc R U . . .
H1B H 0.2251 0.8859 0.5792 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1262(5) 0.8193(3) 0.5198(3) 0.0283(14) Uani 1 1 d . . . . .
H2A H 0.0771 0.8117 0.5560 0.034 Uiso 1 1 calc R U . . .
H2B H 0.0872 0.8514 0.4882 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0372(4) 0.7160(3) 0.4752(3) 0.0299(14) Uani 1 1 d . . . . .
H3A H -0.0168 0.7431 0.4473 0.045 Uiso 1 1 calc R U . . .
H3B H 0.0060 0.7071 0.5173 0.045 Uiso 1 1 calc R U . . .
H3C H 0.0512 0.6728 0.4534 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1968(5) 0.7644(3) 0.4236(3) 0.0261(14) Uani 1 1 d . . . . .
H4A H 0.2463 0.8050 0.4267 0.031 Uiso 1 1 calc R U . . .
H4B H 0.1366 0.7720 0.3879 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2650(4) 0.7026(3) 0.4085(3) 0.0264(14) Uani 1 1 d . . . . .
H5A H 0.2143 0.6628 0.4020 0.032 Uiso 1 1 calc R U . . .
H5B H 0.3022 0.7102 0.3675 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4009(5) 0.6210(3) 0.4519(3) 0.0307(14) Uani 1 1 d . . . . .
H6A H 0.4384 0.6218 0.4109 0.046 Uiso 1 1 calc R U . . .
H6B H 0.3401 0.5871 0.4486 0.046 Uiso 1 1 calc R U . . .
H6C H 0.4562 0.6092 0.4884 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4475(5) 0.7381(3) 0.4652(3) 0.0283(14) Uani 1 1 d . . . . .
H7A H 0.4879 0.7327 0.4255 0.042 Uiso 1 1 calc R U . . .
H7B H 0.4996 0.7297 0.5040 0.042 Uiso 1 1 calc R U . . .
H7C H 0.4176 0.7845 0.4669 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4447(5) 0.6709(3) 0.8071(3) 0.0291(14) Uani 1 1 d . . . . .
H8A H 0.4147 0.7090 0.8322 0.035 Uiso 1 1 calc R U . . .
H8B H 0.5256 0.6648 0.8222 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3803(5) 0.6065(3) 0.8202(3) 0.0286(14) Uani 1 1 d . . . . .
H9A H 0.4075 0.5881 0.8637 0.034 Uiso 1 1 calc R U . . .
H9B H 0.2988 0.6172 0.8211 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3093(4) 0.4999(3) 0.7708(3) 0.0291(14) Uani 1 1 d . . . . .
H10A H 0.3158 0.4779 0.8139 0.044 Uiso 1 1 calc R U . . .
H10B H 0.3219 0.4662 0.7368 0.044 Uiso 1 1 calc R U . . .
H10C H 0.2334 0.5195 0.7625 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5093(4) 0.5238(3) 0.7768(3) 0.0273(14) Uani 1 1 d . . . . .
H11A H 0.5071 0.4817 0.8032 0.033 Uiso 1 1 calc R U . . .
H11B H 0.5633 0.5557 0.8001 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5485(5) 0.5074(3) 0.7101(3) 0.0275(14) Uani 1 1 d . . . . .
H12A H 0.6267 0.4892 0.7152 0.033 Uiso 1 1 calc R U . . .
H12B H 0.4989 0.4720 0.6887 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5636(5) 0.5493(3) 0.6007(3) 0.0295(14) Uani 1 1 d . . . . .
H13A H 0.6357 0.5250 0.6002 0.044 Uiso 1 1 calc R U . . .
H13B H 0.5653 0.5900 0.5732 0.044 Uiso 1 1 calc R U . . .
H13C H 0.5017 0.5195 0.5837 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6388(4) 0.6171(3) 0.6909(3) 0.0276(14) Uani 1 1 d . . . . .
H14A H 0.7119 0.5938 0.6902 0.041 Uiso 1 1 calc R U . . .
H14B H 0.6284 0.6321 0.7358 0.041 Uiso 1 1 calc R U . . .
H14C H 0.6373 0.6567 0.6617 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2372(5) 0.8531(3) 0.7252(3) 0.0240(13) Uani 1 1 d . . . . .
C16 C 0.1423(4) 0.8879(3) 0.7558(3) 0.0224(13) Uani 1 1 d . . . . .
C17 C 0.0638(4) 0.8518(3) 0.7878(3) 0.0240(13) Uani 1 1 d . . . . .
H17A H 0.0692 0.8037 0.7905 0.029 Uiso 1 1 calc R U . . .
C18 C -0.0234(5) 0.8852(3) 0.8163(3) 0.0301(14) Uani 1 1 d . . . . .
H18A H -0.0771 0.8596 0.8381 0.036 Uiso 1 1 calc R U . . .
C19 C -0.0322(5) 0.9543(3) 0.8133(3) 0.0347(16) Uani 1 1 d . . . . .
H19A H -0.0908 0.9767 0.8339 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0442(5) 0.9921(3) 0.7800(3) 0.0349(16) Uani 1 1 d . . . . .
H20A H 0.0369 1.0401 0.7770 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1317(5) 0.9588(3) 0.7510(3) 0.0283(14) Uani 1 1 d . . . . .
H21A H 0.1840 0.9842 0.7280 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5730(5) 0.8433(3) 0.5934(3) 0.0257(13) Uani 1 1 d . . . . .
C23 C 0.6325(5) 0.8717(3) 0.5390(3) 0.0306(15) Uani 1 1 d . . . . .
C24 C 0.6155(5) 0.9388(3) 0.5179(3) 0.0432(18) Uani 1 1 d . . . . .
H24A H 0.5687 0.9681 0.5409 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6667(6) 0.9634(3) 0.4632(4) 0.0491(19) Uani 1 1 d . . . . .
H25A H 0.6543 1.0091 0.4491 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7349(6) 0.9212(4) 0.4302(4) 0.054(2) Uani 1 1 d . . . . .
H26A H 0.7698 0.9376 0.3931 0.065 Uiso 1 1 calc R U . . .
C27 C 0.7528(6) 0.8557(4) 0.4507(3) 0.051(2) Uani 1 1 d . . . . .
H27A H 0.8019 0.8273 0.4283 0.061 Uiso 1 1 calc R U . . .
C28 C 0.7006(5) 0.8301(3) 0.5033(3) 0.0382(17) Uani 1 1 d . . . . .
H28A H 0.7112 0.7837 0.5154 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2504(4) 0.5466(3) 0.5651(3) 0.0235(13) Uani 1 1 d . . . . .
C30 C 0.2209(4) 0.4822(3) 0.5281(3) 0.0216(13) Uani 1 1 d . . . . .
C31 C 0.1497(4) 0.4825(3) 0.4716(3) 0.0258(13) Uani 1 1 d . . . . .
H31A H 0.1146 0.5236 0.4563 0.031 Uiso 1 1 calc R U . . .
C32 C 0.1291(5) 0.4220(3) 0.4369(3) 0.0300(14) Uani 1 1 d . . . . .
H32A H 0.0778 0.4213 0.3988 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1840(5) 0.3630(3) 0.4585(3) 0.0306(15) Uani 1 1 d . . . . .
H33A H 0.1738 0.3224 0.4336 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2527(5) 0.3629(3) 0.5153(3) 0.0311(15) Uani 1 1 d . . . . .
H34A H 0.2881 0.3218 0.5305 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2714(5) 0.4229(3) 0.5513(3) 0.0265(14) Uani 1 1 d . . . . .
H35A H 0.3182 0.4227 0.5912 0.032 Uiso 1 1 calc R U . . .
C36 C 0.1388(4) 0.6726(3) 0.6729(3) 0.0217(13) Uani 1 1 d . . . . .
C37 C 0.0363(4) 0.6861(3) 0.7098(3) 0.0205(12) Uani 1 1 d . . . . .
C38 C -0.0503(4) 0.7264(3) 0.6820(3) 0.0226(13) Uani 1 1 d . . . . .
H38A H -0.0451 0.7454 0.6397 0.027 Uiso 1 1 calc R U . . .
C39 C -0.1447(5) 0.7393(3) 0.7158(3) 0.0277(14) Uani 1 1 d . . . . .
H39A H -0.2049 0.7665 0.6966 0.033 Uiso 1 1 calc R U . . .
C40 C -0.1505(5) 0.7121(3) 0.7781(3) 0.0288(14) Uani 1 1 d . . . . .
H40A H -0.2143 0.7216 0.8019 0.035 Uiso 1 1 calc R U . . .
C41 C -0.0651(4) 0.6714(3) 0.8059(3) 0.0267(14) Uani 1 1 d . . . . .
H41A H -0.0704 0.6523 0.8482 0.032 Uiso 1 1 calc R U . . .
C42 C 0.0281(4) 0.6587(3) 0.7718(3) 0.0232(13) Uani 1 1 d . . . . .
H42A H 0.0876 0.6310 0.7910 0.028 Uiso 1 1 calc R U . . .
N1S N 0.1012(8) 0.5512(4) 0.9002(4) 0.099(3) Uani 1 1 d . . . . .
C1S C 0.0903(7) 0.4951(5) 0.8930(4) 0.058(2) Uani 1 1 d . . . . .
C2S C 0.0837(7) 0.4219(4) 0.8811(4) 0.073(3) Uani 1 1 d . . . . .
H2S1 H 0.1153 0.4114 0.8394 0.110 Uiso 1 1 calc R U . . .
H2S2 H 0.0045 0.4073 0.8791 0.110 Uiso 1 1 calc R U . . .
H2S3 H 0.1271 0.3979 0.9168 0.110 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy O1 2.337(4) . ?
Dy O2 2.375(3) . ?
Dy O5 2.413(4) . ?
Dy O 2.416(3) . ?
Dy O3 2.424(3) . ?
Dy O4 2.440(3) . ?
Dy O6 2.452(3) . ?
Dy O12 2.492(4) . ?
Dy O11 2.508(4) . ?
Dy C22 2.782(6) . ?
Dy C15 2.790(6) . ?
Dy N5 2.921(5) . ?
Fe1 O 1.832(3) . ?
Fe1 O1 1.965(3) . ?
Fe1 O9 2.046(4) . ?
Fe1 O7 2.079(3) . ?
Fe1 N2 2.219(5) . ?
Fe1 N1 2.219(4) . ?
Fe2 O 1.836(3) . ?
Fe2 O2 1.941(3) . ?
Fe2 O8 2.048(4) . ?
Fe2 O10 2.065(4) . ?
Fe2 N4 2.216(4) . ?
Fe2 N3 2.230(5) . ?
O1 C1 1.433(6) . ?
O2 C8 1.406(6) . ?
O3 C15 1.272(6) . ?
O4 C15 1.261(6) . ?
O5 C22 1.272(6) . ?
O6 C22 1.257(6) . ?
O7 C29 1.276(6) . ?
O8 C29 1.255(6) . ?
O9 C36 1.258(6) . ?
O10 C36 1.263(6) . ?
O11 N5 1.265(5) . ?
O12 N5 1.258(6) . ?
O13 N5 1.230(6) . ?
N1 C2 1.476(7) . ?
N1 C4 1.483(7) . ?
N1 C3 1.485(6) . ?
N2 C6 1.478(6) . ?
N2 C7 1.480(6) . ?
N2 C5 1.497(6) . ?
N3 C9 1.474(7) . ?
N3 C11 1.477(6) . ?
N3 C10 1.489(6) . ?
N4 C13 1.469(7) . ?
N4 C12 1.486(6) . ?
N4 C14 1.495(6) . ?
C1 C2 1.524(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.503(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.512(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.510(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.495(7) . ?
C16 C17 1.377(7) . ?
C16 C21 1.402(7) . ?
C17 C18 1.390(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.364(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.390(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.398(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.473(8) . ?
C23 C28 1.396(8) . ?
C23 C24 1.398(8) . ?
C24 C25 1.400(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.365(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.379(8) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.501(7) . ?
C30 C31 1.375(7) . ?
C30 C35 1.376(7) . ?
C31 C32 1.396(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.385(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.364(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.398(7) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.505(7) . ?
C37 C38 1.383(7) . ?
C37 C42 1.388(7) . ?
C38 C39 1.385(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.389(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.376(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.375(7) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
N1S C1S 1.118(9) . ?
C1S C2S 1.459(10) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy O2 122.94(12) . . ?
O1 Dy O5 80.67(12) . . ?
O2 Dy O5 149.19(12) . . ?
O1 Dy O 64.51(11) . . ?
O2 Dy O 64.63(12) . . ?
O5 Dy O 119.82(12) . . ?
O1 Dy O3 87.13(12) . . ?
O2 Dy O3 76.63(12) . . ?
O5 Dy O3 128.14(12) . . ?
O Dy O3 98.70(11) . . ?
O1 Dy O4 77.15(12) . . ?
O2 Dy O4 126.72(12) . . ?
O5 Dy O4 74.21(12) . . ?
O Dy O4 134.40(12) . . ?
O3 Dy O4 53.94(12) . . ?
O1 Dy O6 84.78(12) . . ?
O2 Dy O6 104.94(12) . . ?
O5 Dy O6 53.78(12) . . ?
O Dy O6 74.62(11) . . ?
O3 Dy O6 171.18(12) . . ?
O4 Dy O6 127.05(12) . . ?
O1 Dy O12 151.64(13) . . ?
O2 Dy O12 73.88(12) . . ?
O5 Dy O12 76.98(13) . . ?
O Dy O12 112.85(12) . . ?
O3 Dy O12 120.49(12) . . ?
O4 Dy O12 112.61(12) . . ?
O6 Dy O12 67.98(12) . . ?
O1 Dy O11 147.94(12) . . ?
O2 Dy O11 77.46(12) . . ?
O5 Dy O11 91.77(13) . . ?
O Dy O11 142.05(12) . . ?
O3 Dy O11 73.13(12) . . ?
O4 Dy O11 70.82(12) . . ?
O6 Dy O11 115.69(12) . . ?
O12 Dy O11 50.72(12) . . ?
O1 Dy C22 79.11(14) . . ?
O2 Dy C22 130.03(15) . . ?
O5 Dy C22 27.18(13) . . ?
O Dy C22 95.88(14) . . ?
O3 Dy C22 153.28(15) . . ?
O4 Dy C22 100.33(15) . . ?
O6 Dy C22 26.86(13) . . ?
O12 Dy C22 73.02(15) . . ?
O11 Dy C22 107.61(15) . . ?
O1 Dy C15 81.76(14) . . ?
O2 Dy C15 101.77(15) . . ?
O5 Dy C15 101.06(15) . . ?
O Dy C15 119.02(14) . . ?
O3 Dy C15 27.09(13) . . ?
O4 Dy C15 26.86(13) . . ?
O6 Dy C15 153.26(15) . . ?
O12 Dy C15 119.43(14) . . ?
O11 Dy C15 69.10(14) . . ?
C22 Dy C15 126.97(17) . . ?
O1 Dy N5 164.73(12) . . ?
O2 Dy N5 72.29(12) . . ?
O5 Dy N5 85.53(13) . . ?
O Dy N5 129.12(12) . . ?
O3 Dy N5 96.36(13) . . ?
O4 Dy N5 92.87(13) . . ?
O6 Dy N5 92.36(13) . . ?
O12 Dy N5 25.32(11) . . ?
O11 Dy N5 25.52(11) . . ?
C22 Dy N5 91.57(15) . . ?
C15 Dy N5 94.59(14) . . ?
O Fe1 O1 83.78(15) . . ?
O Fe1 O9 99.63(15) . . ?
O1 Fe1 O9 90.97(14) . . ?
O Fe1 O7 98.35(14) . . ?
O1 Fe1 O7 174.18(15) . . ?
O9 Fe1 O7 83.35(14) . . ?
O Fe1 N2 99.30(16) . . ?
O1 Fe1 N2 101.01(15) . . ?
O9 Fe1 N2 158.56(15) . . ?
O7 Fe1 N2 84.04(15) . . ?
O Fe1 N1 163.14(16) . . ?
O1 Fe1 N1 79.93(16) . . ?
O9 Fe1 N1 85.03(16) . . ?
O7 Fe1 N1 98.28(15) . . ?
N2 Fe1 N1 79.71(16) . . ?
O Fe1 Dy 43.89(10) . . ?
O1 Fe1 Dy 42.43(10) . . ?
O9 Fe1 Dy 85.59(10) . . ?
O7 Fe1 Dy 137.71(11) . . ?
N2 Fe1 Dy 115.22(11) . . ?
N1 Fe1 Dy 121.24(12) . . ?
O Fe2 O2 85.38(15) . . ?
O Fe2 O8 97.89(16) . . ?
O2 Fe2 O8 175.72(15) . . ?
O Fe2 O10 99.64(15) . . ?
O2 Fe2 O10 92.41(15) . . ?
O8 Fe2 O10 84.33(14) . . ?
O Fe2 N4 96.78(16) . . ?
O2 Fe2 N4 95.57(16) . . ?
O8 Fe2 N4 86.82(16) . . ?
O10 Fe2 N4 162.26(15) . . ?
O Fe2 N3 165.32(16) . . ?
O2 Fe2 N3 80.83(16) . . ?
O8 Fe2 N3 96.14(16) . . ?
O10 Fe2 N3 86.00(15) . . ?
N4 Fe2 N3 79.68(16) . . ?
O Fe2 Dy 43.55(11) . . ?
O2 Fe2 Dy 43.07(10) . . ?
O8 Fe2 Dy 139.44(11) . . ?
O10 Fe2 Dy 90.07(10) . . ?
N4 Fe2 Dy 106.54(11) . . ?
N3 Fe2 Dy 123.56(12) . . ?
Fe1 O Fe2 120.07(18) . . ?
Fe1 O Dy 104.39(14) . . ?
Fe2 O Dy 104.89(16) . . ?
C1 O1 Fe1 119.1(3) . . ?
C1 O1 Dy 134.5(3) . . ?
Fe1 O1 Dy 103.01(14) . . ?
C8 O2 Fe2 118.4(3) . . ?
C8 O2 Dy 136.3(3) . . ?
Fe2 O2 Dy 103.01(15) . . ?
C15 O3 Dy 92.7(3) . . ?
C15 O4 Dy 92.2(3) . . ?
C22 O5 Dy 92.8(3) . . ?
C22 O6 Dy 91.3(3) . . ?
C29 O7 Fe1 129.9(4) . . ?
C29 O8 Fe2 129.3(4) . . ?
C36 O9 Fe1 128.7(3) . . ?
C36 O10 Fe2 130.1(4) . . ?
N5 O11 Dy 95.8(3) . . ?
N5 O12 Dy 96.8(3) . . ?
C2 N1 C4 111.7(4) . . ?
C2 N1 C3 110.3(4) . . ?
C4 N1 C3 110.0(4) . . ?
C2 N1 Fe1 103.2(3) . . ?
C4 N1 Fe1 108.9(3) . . ?
C3 N1 Fe1 112.7(3) . . ?
C6 N2 C7 106.9(4) . . ?
C6 N2 C5 107.1(4) . . ?
C7 N2 C5 112.2(4) . . ?
C6 N2 Fe1 116.4(3) . . ?
C7 N2 Fe1 107.4(3) . . ?
C5 N2 Fe1 107.0(3) . . ?
C9 N3 C11 112.0(4) . . ?
C9 N3 C10 111.3(4) . . ?
C11 N3 C10 108.7(4) . . ?
C9 N3 Fe2 101.7(3) . . ?
C11 N3 Fe2 109.4(3) . . ?
C10 N3 Fe2 113.6(3) . . ?
C13 N4 C12 108.9(4) . . ?
C13 N4 C14 107.5(4) . . ?
C12 N4 C14 110.7(4) . . ?
C13 N4 Fe2 113.5(3) . . ?
C12 N4 Fe2 106.0(3) . . ?
C14 N4 Fe2 110.3(3) . . ?
O13 N5 O12 122.1(5) . . ?
O13 N5 O11 121.7(5) . . ?
O12 N5 O11 116.2(5) . . ?
O13 N5 Dy 174.8(4) . . ?
O12 N5 Dy 57.9(3) . . ?
O11 N5 Dy 58.7(3) . . ?
O1 C1 C2 108.6(4) . . ?
O1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C1 110.3(4) . . ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 109.4(4) . . ?
N1 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C4 110.1(4) . . ?
N2 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C9 111.0(4) . . ?
O2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
O2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 C8 111.0(5) . . ?
N3 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 110.0(5) . . ?
N3 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N4 C12 C11 110.5(4) . . ?
N4 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N4 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O3 121.1(5) . . ?
O4 C15 C16 119.8(5) . . ?
O3 C15 C16 119.1(5) . . ?
O4 C15 Dy 60.9(3) . . ?
O3 C15 Dy 60.2(3) . . ?
C16 C15 Dy 176.5(4) . . ?
C17 C16 C21 118.9(5) . . ?
C17 C16 C15 121.6(5) . . ?
C21 C16 C15 119.5(5) . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 120.3(6) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 119.5(6) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C16 120.1(6) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
O6 C22 O5 120.9(5) . . ?
O6 C22 C23 119.4(5) . . ?
O5 C22 C23 119.6(5) . . ?
O6 C22 Dy 61.8(3) . . ?
O5 C22 Dy 60.1(3) . . ?
C23 C22 Dy 167.7(4) . . ?
C28 C23 C24 117.7(6) . . ?
C28 C23 C22 120.3(6) . . ?
C24 C23 C22 121.7(5) . . ?
C23 C24 C25 120.9(6) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C26 C25 C24 119.6(7) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C27 C26 C25 120.1(7) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 121.0(6) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C23 120.6(6) . . ?
C27 C28 H28A 119.7 . . ?
C23 C28 H28A 119.7 . . ?
O8 C29 O7 125.3(5) . . ?
O8 C29 C30 117.8(5) . . ?
O7 C29 C30 116.8(5) . . ?
C31 C30 C35 120.9(5) . . ?
C31 C30 C29 121.5(5) . . ?
C35 C30 C29 117.6(5) . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C33 C32 C31 119.5(6) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C30 C35 C34 119.1(5) . . ?
C30 C35 H35A 120.4 . . ?
C34 C35 H35A 120.4 . . ?
O9 C36 O10 126.1(5) . . ?
O9 C36 C37 116.7(5) . . ?
O10 C36 C37 117.2(5) . . ?
C38 C37 C42 119.6(5) . . ?
C38 C37 C36 119.8(5) . . ?
C42 C37 C36 120.6(5) . . ?
C37 C38 C39 120.2(5) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C38 C39 C40 119.3(5) . . ?
C38 C39 H39A 120.4 . . ?
C40 C39 H39A 120.4 . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C42 C41 C40 119.4(6) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C41 C42 C37 120.7(5) . . ?
C41 C42 H42A 119.7 . . ?
C37 C42 H42A 119.7 . . ?
N1S C1S C2S 175.8(10) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 O Fe2 133.8(2) . . . . ?
O9 Fe1 O Fe2 43.9(2) . . . . ?
O7 Fe1 O Fe2 -40.7(2) . . . . ?
N2 Fe1 O Fe2 -126.0(2) . . . . ?
N1 Fe1 O Fe2 148.8(5) . . . . ?
Dy Fe1 O Fe2 117.1(3) . . . . ?
O1 Fe1 O Dy 16.72(14) . . . . ?
O9 Fe1 O Dy -73.21(15) . . . . ?
O7 Fe1 O Dy -157.82(14) . . . . ?
N2 Fe1 O Dy 116.90(15) . . . . ?
N1 Fe1 O Dy 31.7(6) . . . . ?
O2 Fe2 O Fe1 -128.7(2) . . . . ?
O8 Fe2 O Fe1 48.6(2) . . . . ?
O10 Fe2 O Fe1 -37.0(2) . . . . ?
N4 Fe2 O Fe1 136.3(2) . . . . ?
N3 Fe2 O Fe1 -148.7(5) . . . . ?
Dy Fe2 O Fe1 -116.8(3) . . . . ?
O2 Fe2 O Dy -11.85(14) . . . . ?
O8 Fe2 O Dy 165.37(14) . . . . ?
O10 Fe2 O Dy 79.82(15) . . . . ?
N4 Fe2 O Dy -106.92(16) . . . . ?
N3 Fe2 O Dy -31.8(7) . . . . ?
Dy O12 N5 O13 173.9(4) . . . . ?
Dy O12 N5 O11 -7.3(5) . . . . ?
Dy O11 N5 O13 -174.0(4) . . . . ?
Dy O11 N5 O12 7.2(5) . . . . ?
Fe1 O1 C1 C2 18.7(6) . . . . ?
Dy O1 C1 C2 -136.7(4) . . . . ?
C4 N1 C2 C1 -71.7(6) . . . . ?
C3 N1 C2 C1 165.7(5) . . . . ?
Fe1 N1 C2 C1 45.1(5) . . . . ?
O1 C1 C2 N1 -43.8(6) . . . . ?
C2 N1 C4 C5 152.5(4) . . . . ?
C3 N1 C4 C5 -84.8(5) . . . . ?
Fe1 N1 C4 C5 39.2(5) . . . . ?
C6 N2 C5 C4 169.2(4) . . . . ?
C7 N2 C5 C4 -73.8(6) . . . . ?
Fe1 N2 C5 C4 43.7(5) . . . . ?
N1 C4 C5 N2 -56.8(6) . . . . ?
Fe2 O2 C8 C9 -14.7(6) . . . . ?
Dy O2 C8 C9 144.5(4) . . . . ?
C11 N3 C9 C8 73.8(6) . . . . ?
C10 N3 C9 C8 -164.2(4) . . . . ?
Fe2 N3 C9 C8 -42.9(5) . . . . ?
O2 C8 C9 N3 41.0(6) . . . . ?
C9 N3 C11 C12 -145.7(4) . . . . ?
C10 N3 C11 C12 90.8(5) . . . . ?
Fe2 N3 C11 C12 -33.7(5) . . . . ?
C13 N4 C12 C11 -169.6(4) . . . . ?
C14 N4 C12 C11 72.4(6) . . . . ?
Fe2 N4 C12 C11 -47.2(5) . . . . ?
N3 C11 C12 N4 55.8(6) . . . . ?
Dy O4 C15 O3 -2.3(5) . . . . ?
Dy O4 C15 C16 176.0(4) . . . . ?
Dy O3 C15 O4 2.4(5) . . . . ?
Dy O3 C15 C16 -176.0(4) . . . . ?
O4 C15 C16 C17 177.9(5) . . . . ?
O3 C15 C16 C17 -3.7(8) . . . . ?
O4 C15 C16 C21 -1.2(8) . . . . ?
O3 C15 C16 C21 177.2(5) . . . . ?
C21 C16 C17 C18 -1.4(8) . . . . ?
C15 C16 C17 C18 179.5(5) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C17 C18 C19 C20 1.8(9) . . . . ?
C18 C19 C20 C21 -1.4(9) . . . . ?
C19 C20 C21 C16 -0.3(9) . . . . ?
C17 C16 C21 C20 1.7(8) . . . . ?
C15 C16 C21 C20 -179.2(5) . . . . ?
Dy O6 C22 O5 11.0(5) . . . . ?
Dy O6 C22 C23 -166.0(5) . . . . ?
Dy O5 C22 O6 -11.1(6) . . . . ?
Dy O5 C22 C23 165.8(5) . . . . ?
O6 C22 C23 C28 -5.1(9) . . . . ?
O5 C22 C23 C28 177.9(5) . . . . ?
Dy C22 C23 C28 -97(2) . . . . ?
O6 C22 C23 C24 169.5(6) . . . . ?
O5 C22 C23 C24 -7.5(9) . . . . ?
Dy C22 C23 C24 77(2) . . . . ?
C28 C23 C24 C25 -0.8(10) . . . . ?
C22 C23 C24 C25 -175.5(6) . . . . ?
C23 C24 C25 C26 -0.4(11) . . . . ?
C24 C25 C26 C27 -0.1(12) . . . . ?
C25 C26 C27 C28 1.8(12) . . . . ?
C26 C27 C28 C23 -3.1(11) . . . . ?
C24 C23 C28 C27 2.6(10) . . . . ?
C22 C23 C28 C27 177.3(6) . . . . ?
Fe2 O8 C29 O7 -2.1(8) . . . . ?
Fe2 O8 C29 C30 174.8(3) . . . . ?
Fe1 O7 C29 O8 15.7(8) . . . . ?
Fe1 O7 C29 C30 -161.2(3) . . . . ?
O8 C29 C30 C31 176.3(5) . . . . ?
O7 C29 C30 C31 -6.6(8) . . . . ?
O8 C29 C30 C35 -6.3(8) . . . . ?
O7 C29 C30 C35 170.8(5) . . . . ?
C35 C30 C31 C32 -0.7(9) . . . . ?
C29 C30 C31 C32 176.7(5) . . . . ?
C30 C31 C32 C33 -2.4(9) . . . . ?
C31 C32 C33 C34 3.8(9) . . . . ?
C32 C33 C34 C35 -2.1(9) . . . . ?
C31 C30 C35 C34 2.4(9) . . . . ?
C29 C30 C35 C34 -175.0(5) . . . . ?
C33 C34 C35 C30 -1.0(9) . . . . ?
Fe1 O9 C36 O10 -3.5(8) . . . . ?
Fe1 O9 C36 C37 176.3(3) . . . . ?
Fe2 O10 C36 O9 15.4(8) . . . . ?
Fe2 O10 C36 C37 -164.4(3) . . . . ?
O9 C36 C37 C38 3.2(7) . . . . ?
O10 C36 C37 C38 -177.0(5) . . . . ?
O9 C36 C37 C42 -176.3(5) . . . . ?
O10 C36 C37 C42 3.5(8) . . . . ?
C42 C37 C38 C39 -0.2(8) . . . . ?
C36 C37 C38 C39 -179.7(5) . . . . ?
C37 C38 C39 C40 0.9(8) . . . . ?
C38 C39 C40 C41 -1.4(8) . . . . ?
C39 C40 C41 C42 1.2(8) . . . . ?
C40 C41 C42 C37 -0.5(8) . . . . ?
C38 C37 C42 C41 0.0(8) . . . . ?
C36 C37 C42 C41 179.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B O4 0.99 2.47 3.147(7) 125.1 .
C2 H2B N1S 0.99 2.64 3.527(9) 148.7 4_575
C3 H3B O9 0.98 2.52 3.104(7) 117.7 .
C6 H6B O7 0.98 2.46 2.954(7) 110.5 .
C7 H7B O6 0.98 2.40 3.235(7) 142.9 .
C10 H10C O10 0.98 2.58 3.165(6) 118.2 .
C11 H11A O5 0.99 2.45 3.435(7) 174.5 2_646
C13 H13C O8 0.98 2.46 3.044(6) 118.0 .

_refine_diff_density_max         1.682
_refine_diff_density_min         -2.437
_refine_diff_density_rms         0.217


_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1536178'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Residual Density on      Gd       3.39 eA-3  
RESPONSE: An absorption correction was applied to the data but there was still
a large peaks near the heaviest atom (Gd).
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H54 Fe2 Gd N5 O14, C2 H3 N'
_chemical_formula_sum            'C44 H57 Fe2 Gd N6 O14'
_chemical_formula_weight         1162.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.859(3)
_cell_length_b                   19.698(5)
_cell_length_c                   20.530(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.656(5)
_cell_angle_gamma                90
_cell_volume                     4780(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4272
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.43

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             2364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.041
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_process_details   
;
PROBLEM: Check Calcd Residual Density  0.34A From      La       4.85 eA-3
RESPONSE: An absorption correction was applied to the data but there was still
a large peaks near the heaviest atom (Gd).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11109
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11109
_reflns_number_gt                8021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0575P)²+9.5371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11109
_refine_ls_number_parameters     611
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
Gd Gd 0.42298(2) 0.78874(2) 0.67597(2) 0.01896(10) Uani 1 1 d . . . . .
Fe1 Fe 0.26963(6) 0.70156(4) 0.55632(4) 0.01850(18) Uani 1 1 d . . . . .
Fe2 Fe 0.37929(6) 0.61756(4) 0.67819(4) 0.01853(18) Uani 1 1 d . . . . .
O O 0.3906(3) 0.68274(18) 0.61523(18) 0.0192(8) Uani 1 1 d . . . . .
O1 O 0.3055(3) 0.79690(18) 0.57683(19) 0.0213(8) Uani 1 1 d . . . . .
O2 O 0.4363(3) 0.68675(18) 0.74078(18) 0.0210(8) Uani 1 1 d . . . . .
O3 O 0.2485(3) 0.79001(17) 0.73296(19) 0.0207(8) Uani 1 1 d . . . . .
O4 O 0.3045(3) 0.88834(19) 0.69465(19) 0.0256(9) Uani 1 1 d . . . . .
O5 O 0.5164(3) 0.88393(19) 0.6252(2) 0.0256(9) Uani 1 1 d . . . . .
O6 O 0.5807(3) 0.78173(18) 0.60446(19) 0.0216(8) Uani 1 1 d . . . . .
O7 O 0.4749(3) 0.8326(2) 0.7913(2) 0.0282(9) Uani 1 1 d . . . . .
O8 O 0.6129(3) 0.7937(2) 0.7405(2) 0.0282(9) Uani 1 1 d . . . . .
O9 O 0.6402(4) 0.8188(3) 0.8440(2) 0.0388(11) Uani 1 1 d . . . . .
O10 O 0.1420(3) 0.70295(18) 0.61879(19) 0.0222(8) Uani 1 1 d . . . . .
O11 O 0.2143(3) 0.63408(18) 0.69923(19) 0.0220(8) Uani 1 1 d . . . . .
O12 O 0.2155(3) 0.60266(19) 0.53879(19) 0.0244(9) Uani 1 1 d . . . . .
O13 O 0.3113(3) 0.54227(18) 0.61792(18) 0.0213(8) Uani 1 1 d . . . . .
N1 N 0.1437(4) 0.7533(2) 0.4864(2) 0.0243(11) Uani 1 1 d . . . . .
N2 N 0.3526(4) 0.6885(2) 0.4634(2) 0.0225(10) Uani 1 1 d . . . . .
N3 N 0.3961(4) 0.5546(2) 0.7692(2) 0.0223(10) Uani 1 1 d . . . . .
N4 N 0.5464(4) 0.5689(2) 0.6682(2) 0.0226(10) Uani 1 1 d . . . . .
N5 N 0.5774(4) 0.8151(2) 0.7932(3) 0.0263(11) Uani 1 1 d . . . . .
C1 C 0.2379(5) 0.8494(3) 0.5469(3) 0.0277(13) Uani 1 1 d . . . . .
H1A H 0.2772 0.8704 0.5112 0.033 Uiso 1 1 calc R U . . .
H1B H 0.2244 0.8850 0.5794 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1247(5) 0.8190(3) 0.5193(3) 0.0280(13) Uani 1 1 d . . . . .
H2A H 0.0751 0.8118 0.5552 0.034 Uiso 1 1 calc R U . . .
H2B H 0.0863 0.8510 0.4876 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0369(5) 0.7151(3) 0.4745(3) 0.0286(13) Uani 1 1 d . . . . .
H3A H -0.0178 0.7424 0.4475 0.043 Uiso 1 1 calc R U . . .
H3B H 0.0063 0.7049 0.5164 0.043 Uiso 1 1 calc R U . . .
H3C H 0.0514 0.6726 0.4518 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1963(5) 0.7641(3) 0.4246(3) 0.0246(12) Uani 1 1 d . . . . .
H4A H 0.2452 0.8049 0.4283 0.030 Uiso 1 1 calc R U . . .
H4B H 0.1368 0.7717 0.3887 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2664(5) 0.7027(3) 0.4094(3) 0.0236(12) Uani 1 1 d . U . . .
H5A H 0.2163 0.6628 0.4021 0.028 Uiso 1 1 calc R U . . .
H5B H 0.3039 0.7111 0.3688 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4475(5) 0.7382(3) 0.4644(3) 0.0294(14) Uani 1 1 d . . . . .
H6A H 0.4847 0.7346 0.4237 0.044 Uiso 1 1 calc R U . . .
H6B H 0.5022 0.7283 0.5016 0.044 Uiso 1 1 calc R U . . .
H6C H 0.4178 0.7842 0.4687 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4014(5) 0.6208(3) 0.4528(3) 0.0284(13) Uani 1 1 d . . . . .
H7A H 0.4345 0.6201 0.4106 0.043 Uiso 1 1 calc R U . . .
H7B H 0.3417 0.5864 0.4529 0.043 Uiso 1 1 calc R U . . .
H7C H 0.4602 0.6110 0.4878 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4469(5) 0.6705(3) 0.8083(3) 0.0278(13) Uani 1 1 d . . . . .
H8A H 0.4178 0.7085 0.8336 0.033 Uiso 1 1 calc R U . . .
H8B H 0.5277 0.6637 0.8230 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3802(5) 0.6057(3) 0.8207(3) 0.0293(14) Uani 1 1 d . . . . .
H9A H 0.4064 0.5867 0.8640 0.035 Uiso 1 1 calc R U . . .
H9B H 0.2988 0.6167 0.8211 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3093(5) 0.5000(3) 0.7706(3) 0.0333(15) Uani 1 1 d . . . . .
H10A H 0.3183 0.4764 0.8127 0.050 Uiso 1 1 calc R U . . .
H10B H 0.3189 0.4677 0.7352 0.050 Uiso 1 1 calc R U . . .
H10C H 0.2335 0.5201 0.7648 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5103(5) 0.5239(3) 0.7758(3) 0.0275(13) Uani 1 1 d . . . . .
H11A H 0.5089 0.4819 0.8022 0.033 Uiso 1 1 calc R U . . .
H11B H 0.5643 0.5559 0.7987 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5488(5) 0.5075(3) 0.7100(3) 0.0269(13) Uani 1 1 d . . . . .
H12A H 0.6267 0.4891 0.7152 0.032 Uiso 1 1 calc R U . . .
H12B H 0.4988 0.4723 0.6888 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5642(5) 0.5496(3) 0.6001(3) 0.0286(13) Uani 1 1 d . . . . .
H13A H 0.6357 0.5249 0.5994 0.043 Uiso 1 1 calc R U . . .
H13B H 0.5669 0.5906 0.5733 0.043 Uiso 1 1 calc R U . . .
H13C H 0.5017 0.5206 0.5827 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6396(5) 0.6165(3) 0.6902(3) 0.0251(12) Uani 1 1 d . . . . .
H14A H 0.7125 0.5934 0.6887 0.038 Uiso 1 1 calc R U . . .
H14B H 0.6303 0.6311 0.7351 0.038 Uiso 1 1 calc R U . . .
H14C H 0.6372 0.6562 0.6614 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2372(5) 0.8539(3) 0.7260(3) 0.0231(12) Uani 1 1 d . . . . .
C16 C 0.1413(4) 0.8887(3) 0.7560(3) 0.0214(12) Uani 1 1 d . . . . .
C17 C 0.1305(5) 0.9595(3) 0.7517(3) 0.0282(13) Uani 1 1 d . . . . .
H17A H 0.1830 0.9851 0.7293 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0436(5) 0.9921(3) 0.7801(3) 0.0336(15) Uani 1 1 d . . . . .
H18A H 0.0369 1.0401 0.7772 0.040 Uiso 1 1 calc R U . . .
C19 C -0.0340(5) 0.9552(3) 0.8127(3) 0.0312(14) Uani 1 1 d . . . . .
H19A H -0.0932 0.9778 0.8324 0.037 Uiso 1 1 calc R U . . .
C20 C -0.0245(5) 0.8850(3) 0.8164(3) 0.0265(13) Uani 1 1 d . . . . .
H20A H -0.0777 0.8594 0.8384 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0629(5) 0.8521(3) 0.7880(3) 0.0243(12) Uani 1 1 d . . . . .
H21A H 0.0688 0.8041 0.7905 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5749(4) 0.8441(3) 0.5925(3) 0.0213(12) Uani 1 1 d . . . . .
C23 C 0.6329(5) 0.8719(3) 0.5364(3) 0.0257(13) Uani 1 1 d . . . . .
C24 C 0.7018(5) 0.8307(3) 0.5022(3) 0.0327(14) Uani 1 1 d . . . . .
H24A H 0.7143 0.7850 0.5156 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7522(6) 0.8551(4) 0.4494(3) 0.0422(17) Uani 1 1 d . . . . .
H25A H 0.8004 0.8264 0.4269 0.051 Uiso 1 1 calc R U . . .
C26 C 0.7335(6) 0.9210(4) 0.4283(3) 0.0428(18) Uani 1 1 d . . . . .
H26A H 0.7667 0.9369 0.3906 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6672(7) 0.9637(4) 0.4619(4) 0.0467(19) Uani 1 1 d . . . . .
H27A H 0.6555 1.0093 0.4481 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6172(6) 0.9392(3) 0.5165(3) 0.0343(15) Uani 1 1 d . . . . .
H28A H 0.5721 0.9686 0.5403 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1400(5) 0.6735(3) 0.6728(3) 0.0227(12) Uani 1 1 d . . . . .
C30 C 0.0380(4) 0.6866(3) 0.7094(3) 0.0203(11) Uani 1 1 d . . . . .
C31 C -0.0502(5) 0.7269(3) 0.6817(3) 0.0243(12) Uani 1 1 d . . . . .
H31A H -0.0457 0.7457 0.6393 0.029 Uiso 1 1 calc R U . . .
C32 C -0.1442(5) 0.7395(3) 0.7158(3) 0.0259(13) Uani 1 1 d . . . . .
H32A H -0.2040 0.7669 0.6968 0.031 Uiso 1 1 calc R U . . .
C33 C -0.1513(5) 0.7119(3) 0.7781(3) 0.0255(13) Uani 1 1 d . . . . .
H33A H -0.2157 0.7207 0.8015 0.031 Uiso 1 1 calc R U . . .
C34 C -0.0645(5) 0.6721(3) 0.8052(3) 0.0261(13) Uani 1 1 d . . . . .
H34A H -0.0691 0.6534 0.8476 0.031 Uiso 1 1 calc R U . . .
C35 C 0.0305(5) 0.6589(3) 0.7709(3) 0.0240(12) Uani 1 1 d . . . . .
H35A H 0.0898 0.6310 0.7898 0.029 Uiso 1 1 calc R U . . .
C36 C 0.2509(5) 0.5477(3) 0.5652(3) 0.0225(12) Uani 1 1 d . . . . .
C37 C 0.2206(4) 0.4827(3) 0.5286(3) 0.0208(11) Uani 1 1 d . . . . .
C38 C 0.1490(5) 0.4826(3) 0.4712(3) 0.0256(13) Uani 1 1 d . . . . .
H38A H 0.1141 0.5235 0.4555 0.031 Uiso 1 1 calc R U . . .
C39 C 0.1291(5) 0.4223(3) 0.4373(3) 0.0297(14) Uani 1 1 d . . . . .
H39A H 0.0773 0.4213 0.3995 0.036 Uiso 1 1 calc R U . . .
C40 C 0.1837(5) 0.3643(3) 0.4581(3) 0.0300(14) Uani 1 1 d . . . . .
H40A H 0.1729 0.3239 0.4331 0.036 Uiso 1 1 calc R U . . .
C41 C 0.2549(5) 0.3632(3) 0.5153(3) 0.0323(14) Uani 1 1 d . . . . .
H41A H 0.2908 0.3222 0.5299 0.039 Uiso 1 1 calc R U . . .
C42 C 0.2730(5) 0.4232(3) 0.5512(3) 0.0240(12) Uani 1 1 d . . . . .
H42A H 0.3208 0.4232 0.5906 0.029 Uiso 1 1 calc R U . . .
N1S N 0.1032(8) 0.5522(4) 0.8996(4) 0.083(3) Uani 1 1 d . . . . .
C1S C 0.0930(7) 0.4959(5) 0.8922(4) 0.055(2) Uani 1 1 d . . . . .
C2S C 0.0856(8) 0.4225(4) 0.8804(5) 0.067(3) Uani 1 1 d . . . . .
H2S1 H 0.1186 0.4118 0.8393 0.100 Uiso 1 1 calc R U . . .
H2S2 H 0.0061 0.4085 0.8773 0.100 Uiso 1 1 calc R U . . .
H2S3 H 0.1273 0.3984 0.9165 0.100 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O1 2.377(4) . ?
Gd O2 2.408(4) . ?
Gd O 2.446(4) . ?
Gd O5 2.453(4) . ?
Gd O3 2.458(4) . ?
Gd O4 2.462(4) . ?
Gd O6 2.474(4) . ?
Gd O8 2.520(4) . ?
Gd O7 2.549(4) . ?
Gd C22 2.805(6) . ?
Gd C15 2.816(6) . ?
Gd N5 2.951(5) . ?
Fe1 O 1.838(4) . ?
Fe1 O1 1.964(4) . ?
Fe1 O10 2.062(4) . ?
Fe1 O12 2.073(4) . ?
Fe1 N2 2.231(5) . ?
Fe1 N1 2.232(5) . ?
Fe2 O 1.835(4) . ?
Fe2 O2 1.956(4) . ?
Fe2 O13 2.054(4) . ?
Fe2 O11 2.063(4) . ?
Fe2 N4 2.226(5) . ?
Fe2 N3 2.238(5) . ?
O1 C1 1.418(6) . ?
O2 C8 1.418(7) . ?
O3 C15 1.273(6) . ?
O4 C15 1.263(7) . ?
O5 C22 1.273(6) . ?
O6 C22 1.254(6) . ?
O7 N5 1.262(6) . ?
O8 N5 1.266(6) . ?
O9 N5 1.233(6) . ?
O10 C29 1.253(7) . ?
O11 C29 1.264(6) . ?
O12 C36 1.267(7) . ?
O13 C36 1.253(6) . ?
N1 C4 1.474(7) . ?
N1 C3 1.477(7) . ?
N1 C2 1.484(7) . ?
N2 C5 1.473(7) . ?
N2 C7 1.477(7) . ?
N2 C6 1.489(7) . ?
N3 C11 1.480(7) . ?
N3 C9 1.481(7) . ?
N3 C10 1.491(7) . ?
N4 C13 1.478(7) . ?
N4 C12 1.483(7) . ?
N4 C14 1.491(7) . ?
C1 C2 1.535(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.515(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.533(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.495(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.501(8) . ?
C16 C21 1.383(8) . ?
C16 C17 1.404(8) . ?
C17 C18 1.382(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(8) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.493(8) . ?
C23 C24 1.384(8) . ?
C23 C28 1.395(8) . ?
C24 C25 1.367(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.373(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.396(9) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.498(8) . ?
C30 C35 1.384(8) . ?
C30 C31 1.396(8) . ?
C31 C32 1.387(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.398(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.376(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.402(8) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.514(8) . ?
C37 C42 1.388(8) . ?
C37 C38 1.395(8) . ?
C38 C39 1.389(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.365(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.390(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.399(8) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
N1S C1S 1.124(10) . ?
C1S C2S 1.467(12) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd O2 122.50(12) . . ?
O1 Gd O 64.18(12) . . ?
O2 Gd O 64.53(12) . . ?
O1 Gd O5 80.69(13) . . ?
O2 Gd O5 149.42(13) . . ?
O Gd O5 119.58(13) . . ?
O1 Gd O3 87.10(13) . . ?
O2 Gd O3 76.44(12) . . ?
O Gd O3 98.52(12) . . ?
O5 Gd O3 128.39(12) . . ?
O1 Gd O4 77.12(12) . . ?
O2 Gd O4 126.28(13) . . ?
O Gd O4 133.77(12) . . ?
O5 Gd O4 74.94(13) . . ?
O3 Gd O4 53.45(12) . . ?
O1 Gd O6 85.09(13) . . ?
O2 Gd O6 105.22(13) . . ?
O Gd O6 75.21(12) . . ?
O5 Gd O6 53.22(12) . . ?
O3 Gd O6 171.58(12) . . ?
O4 Gd O6 127.28(12) . . ?
O1 Gd O8 152.15(14) . . ?
O2 Gd O8 74.10(13) . . ?
O Gd O8 113.42(12) . . ?
O5 Gd O8 77.20(13) . . ?
O3 Gd O8 120.01(13) . . ?
O4 Gd O8 112.61(13) . . ?
O6 Gd O8 68.14(13) . . ?
O1 Gd O7 148.56(12) . . ?
O2 Gd O7 76.68(12) . . ?
O Gd O7 141.18(13) . . ?
O5 Gd O7 92.98(13) . . ?
O3 Gd O7 72.75(13) . . ?
O4 Gd O7 71.51(13) . . ?
O6 Gd O7 115.67(13) . . ?
O8 Gd O7 50.25(12) . . ?
O1 Gd C22 79.14(15) . . ?
O2 Gd C22 130.19(14) . . ?
O Gd C22 95.89(14) . . ?
O5 Gd C22 26.97(14) . . ?
O3 Gd C22 153.33(14) . . ?
O4 Gd C22 100.85(14) . . ?
O6 Gd C22 26.54(13) . . ?
O8 Gd C22 73.45(15) . . ?
O7 Gd C22 108.47(15) . . ?
O1 Gd C15 81.95(14) . . ?
O2 Gd C15 101.36(15) . . ?
O Gd C15 118.70(14) . . ?
O5 Gd C15 101.56(15) . . ?
O3 Gd C15 26.85(14) . . ?
O4 Gd C15 26.63(14) . . ?
O6 Gd C15 153.38(15) . . ?
O8 Gd C15 118.88(14) . . ?
O7 Gd C15 69.11(14) . . ?
C22 Gd C15 127.29(16) . . ?
O1 Gd N5 165.63(13) . . ?
O2 Gd N5 71.80(13) . . ?
O Gd N5 128.88(12) . . ?
O5 Gd N5 86.55(14) . . ?
O3 Gd N5 95.77(13) . . ?
O4 Gd N5 93.26(13) . . ?
O6 Gd N5 92.57(14) . . ?
O8 Gd N5 25.21(13) . . ?
O7 Gd N5 25.19(12) . . ?
C22 Gd N5 92.45(15) . . ?
C15 Gd N5 94.26(15) . . ?
O Fe1 O1 84.71(16) . . ?
O Fe1 O10 99.60(16) . . ?
O1 Fe1 O10 90.64(16) . . ?
O Fe1 O12 97.98(16) . . ?
O1 Fe1 O12 173.94(16) . . ?
O10 Fe1 O12 83.57(15) . . ?
O Fe1 N2 99.46(17) . . ?
O1 Fe1 N2 100.98(17) . . ?
O10 Fe1 N2 158.48(16) . . ?
O12 Fe1 N2 83.99(16) . . ?
O Fe1 N1 163.99(17) . . ?
O1 Fe1 N1 79.80(16) . . ?
O10 Fe1 N1 84.67(17) . . ?
O12 Fe1 N1 97.83(16) . . ?
N2 Fe1 N1 79.71(18) . . ?
O Fe1 Gd 44.22(11) . . ?
O1 Fe1 Gd 42.98(11) . . ?
O10 Fe1 Gd 85.45(11) . . ?
O12 Fe1 Gd 137.70(11) . . ?
N2 Fe1 Gd 115.37(12) . . ?
N1 Fe1 Gd 121.63(13) . . ?
O Fe2 O2 86.21(17) . . ?
O Fe2 O13 97.39(16) . . ?
O2 Fe2 O13 175.48(16) . . ?
O Fe2 O11 99.33(15) . . ?
O2 Fe2 O11 92.04(16) . . ?
O13 Fe2 O11 84.70(15) . . ?
O Fe2 N4 96.85(17) . . ?
O2 Fe2 N4 95.61(17) . . ?
O13 Fe2 N4 86.70(16) . . ?
O11 Fe2 N4 162.52(16) . . ?
O Fe2 N3 165.78(17) . . ?
O2 Fe2 N3 80.49(16) . . ?
O13 Fe2 N3 96.15(16) . . ?
O11 Fe2 N3 86.22(16) . . ?
N4 Fe2 N3 79.60(17) . . ?
O Fe2 Gd 43.87(12) . . ?
O2 Fe2 Gd 43.56(11) . . ?
O13 Fe2 Gd 139.30(11) . . ?
O11 Fe2 Gd 89.68(10) . . ?
N4 Fe2 Gd 106.66(12) . . ?
N3 Fe2 Gd 123.72(12) . . ?
Fe2 O Fe1 120.5(2) . . ?
Fe2 O Gd 104.81(17) . . ?
Fe1 O Gd 104.19(15) . . ?
C1 O1 Fe1 119.9(3) . . ?
C1 O1 Gd 133.8(3) . . ?
Fe1 O1 Gd 102.75(15) . . ?
C8 O2 Fe2 118.9(3) . . ?
C8 O2 Gd 136.5(3) . . ?
Fe2 O2 Gd 102.40(16) . . ?
C15 O3 Gd 92.4(3) . . ?
C15 O4 Gd 92.5(3) . . ?
C22 O5 Gd 92.1(3) . . ?
C22 O6 Gd 91.6(3) . . ?
N5 O7 Gd 95.5(3) . . ?
N5 O8 Gd 96.8(3) . . ?
C29 O10 Fe1 127.7(4) . . ?
C29 O11 Fe2 130.3(4) . . ?
C36 O12 Fe1 129.9(4) . . ?
C36 O13 Fe2 128.9(4) . . ?
C4 N1 C3 110.4(5) . . ?
C4 N1 C2 110.9(5) . . ?
C3 N1 C2 111.1(5) . . ?
C4 N1 Fe1 108.1(3) . . ?
C3 N1 Fe1 113.2(3) . . ?
C2 N1 Fe1 102.9(3) . . ?
C5 N2 C7 108.4(4) . . ?
C5 N2 C6 111.3(4) . . ?
C7 N2 C6 106.9(5) . . ?
C5 N2 Fe1 107.1(3) . . ?
C7 N2 Fe1 115.8(4) . . ?
C6 N2 Fe1 107.3(3) . . ?
C11 N3 C9 112.4(5) . . ?
C11 N3 C10 109.4(4) . . ?
C9 N3 C10 110.4(5) . . ?
C11 N3 Fe2 108.7(4) . . ?
C9 N3 Fe2 102.2(3) . . ?
C10 N3 Fe2 113.6(3) . . ?
C13 N4 C12 109.9(4) . . ?
C13 N4 C14 106.8(5) . . ?
C12 N4 C14 111.0(4) . . ?
C13 N4 Fe2 113.2(3) . . ?
C12 N4 Fe2 105.8(3) . . ?
C14 N4 Fe2 110.2(3) . . ?
O9 N5 O7 121.7(5) . . ?
O9 N5 O8 121.5(5) . . ?
O7 N5 O8 116.8(5) . . ?
O9 N5 Gd 172.9(4) . . ?
O7 N5 Gd 59.3(3) . . ?
O8 N5 Gd 58.0(3) . . ?
O1 C1 C2 108.8(5) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 110.3(5) . . ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 109.9(5) . . ?
N1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C4 110.8(4) . . ?
N2 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C9 110.2(5) . . ?
O2 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
O2 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C8 110.4(5) . . ?
N3 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 110.5(5) . . ?
N3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C11 110.7(5) . . ?
N4 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O3 121.5(5) . . ?
O4 C15 C16 119.7(5) . . ?
O3 C15 C16 118.8(5) . . ?
O4 C15 Gd 60.9(3) . . ?
O3 C15 Gd 60.7(3) . . ?
C16 C15 Gd 177.1(4) . . ?
C21 C16 C17 119.0(5) . . ?
C21 C16 C15 121.2(5) . . ?
C17 C16 C15 119.7(5) . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C16 C21 C20 120.7(5) . . ?
C16 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
O6 C22 O5 121.6(5) . . ?
O6 C22 C23 119.2(5) . . ?
O5 C22 C23 119.0(5) . . ?
O6 C22 Gd 61.8(3) . . ?
O5 C22 Gd 60.9(3) . . ?
C23 C22 Gd 166.6(4) . . ?
C24 C23 C28 118.6(6) . . ?
C24 C23 C22 120.3(5) . . ?
C28 C23 C22 121.1(5) . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.6(7) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 119.3(6) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C23 C28 C27 120.6(6) . . ?
C23 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
O10 C29 O11 127.0(5) . . ?
O10 C29 C30 116.0(5) . . ?
O11 C29 C30 117.0(5) . . ?
C35 C30 C31 119.6(5) . . ?
C35 C30 C29 120.3(5) . . ?
C31 C30 C29 120.1(5) . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C30 C35 C34 120.0(5) . . ?
C30 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
O13 C36 O12 126.1(5) . . ?
O13 C36 C37 116.9(5) . . ?
O12 C36 C37 117.0(5) . . ?
C42 C37 C38 120.4(5) . . ?
C42 C37 C36 117.9(5) . . ?
C38 C37 C36 121.5(5) . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 121.2(6) . . ?
C39 C40 H40A 119.4 . . ?
C41 C40 H40A 119.4 . . ?
C40 C41 C42 119.2(6) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C37 C42 C41 119.5(5) . . ?
C37 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
N1S C1S C2S 176.6(11) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe2 O Fe1 -128.5(2) . . . . ?
O13 Fe2 O Fe1 48.8(2) . . . . ?
O11 Fe2 O Fe1 -37.0(2) . . . . ?
N4 Fe2 O Fe1 136.3(2) . . . . ?
N3 Fe2 O Fe1 -149.1(6) . . . . ?
Gd Fe2 O Fe1 -116.7(3) . . . . ?
O2 Fe2 O Gd -11.76(15) . . . . ?
O13 Fe2 O Gd 165.50(15) . . . . ?
O11 Fe2 O Gd 79.69(16) . . . . ?
N4 Fe2 O Gd -106.96(16) . . . . ?
N3 Fe2 O Gd -32.4(7) . . . . ?
O1 Fe1 O Fe2 133.6(2) . . . . ?
O10 Fe1 O Fe2 43.9(2) . . . . ?
O12 Fe1 O Fe2 -40.9(2) . . . . ?
N2 Fe1 O Fe2 -126.1(2) . . . . ?
N1 Fe1 O Fe2 148.2(6) . . . . ?
Gd Fe1 O Fe2 117.0(3) . . . . ?
O1 Fe1 O Gd 16.57(16) . . . . ?
O10 Fe1 O Gd -73.18(16) . . . . ?
O12 Fe1 O Gd -157.96(15) . . . . ?
N2 Fe1 O Gd 116.85(16) . . . . ?
N1 Fe1 O Gd 31.2(7) . . . . ?
Gd O7 N5 O9 -171.8(5) . . . . ?
Gd O7 N5 O8 8.2(5) . . . . ?
Gd O8 N5 O9 171.7(5) . . . . ?
Gd O8 N5 O7 -8.3(5) . . . . ?
Fe1 O1 C1 C2 17.9(6) . . . . ?
Gd O1 C1 C2 -137.1(4) . . . . ?
C4 N1 C2 C1 -71.3(6) . . . . ?
C3 N1 C2 C1 165.6(5) . . . . ?
Fe1 N1 C2 C1 44.2(5) . . . . ?
O1 C1 C2 N1 -42.8(6) . . . . ?
C3 N1 C4 C5 -84.6(6) . . . . ?
C2 N1 C4 C5 151.8(4) . . . . ?
Fe1 N1 C4 C5 39.7(5) . . . . ?
C7 N2 C5 C4 168.0(5) . . . . ?
C6 N2 C5 C4 -74.7(6) . . . . ?
Fe1 N2 C5 C4 42.3(5) . . . . ?
N1 C4 C5 N2 -56.9(6) . . . . ?
Fe2 O2 C8 C9 -15.3(6) . . . . ?
Gd O2 C8 C9 144.3(4) . . . . ?
C11 N3 C9 C8 72.6(6) . . . . ?
C10 N3 C9 C8 -164.9(5) . . . . ?
Fe2 N3 C9 C8 -43.7(5) . . . . ?
O2 C8 C9 N3 41.6(6) . . . . ?
C9 N3 C11 C12 -146.6(5) . . . . ?
C10 N3 C11 C12 90.4(6) . . . . ?
Fe2 N3 C11 C12 -34.2(5) . . . . ?
C13 N4 C12 C11 -169.7(5) . . . . ?
C14 N4 C12 C11 72.4(6) . . . . ?
Fe2 N4 C12 C11 -47.1(5) . . . . ?
N3 C11 C12 N4 56.4(6) . . . . ?
Gd O4 C15 O3 -3.2(5) . . . . ?
Gd O4 C15 C16 176.8(4) . . . . ?
Gd O3 C15 O4 3.2(5) . . . . ?
Gd O3 C15 C16 -176.8(4) . . . . ?
O4 C15 C16 C21 176.9(5) . . . . ?
O3 C15 C16 C21 -3.1(8) . . . . ?
O4 C15 C16 C17 -3.1(8) . . . . ?
O3 C15 C16 C17 176.9(5) . . . . ?
C21 C16 C17 C18 1.0(8) . . . . ?
C15 C16 C17 C18 -178.9(5) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C17 C16 C21 C20 -1.0(8) . . . . ?
C15 C16 C21 C20 179.0(5) . . . . ?
C19 C20 C21 C16 0.2(9) . . . . ?
Gd O6 C22 O5 12.0(5) . . . . ?
Gd O6 C22 C23 -164.7(4) . . . . ?
Gd O5 C22 O6 -12.1(5) . . . . ?
Gd O5 C22 C23 164.6(4) . . . . ?
O6 C22 C23 C24 -6.6(8) . . . . ?
O5 C22 C23 C24 176.6(5) . . . . ?
Gd C22 C23 C24 -97.4(17) . . . . ?
O6 C22 C23 C28 172.0(6) . . . . ?
O5 C22 C23 C28 -4.8(8) . . . . ?
Gd C22 C23 C28 81.2(18) . . . . ?
C28 C23 C24 C25 -1.0(10) . . . . ?
C22 C23 C24 C25 177.7(6) . . . . ?
C23 C24 C25 C26 -1.2(11) . . . . ?
C24 C25 C26 C27 2.4(11) . . . . ?
C25 C26 C27 C28 -1.3(11) . . . . ?
C24 C23 C28 C27 2.0(10) . . . . ?
C22 C23 C28 C27 -176.7(6) . . . . ?
C26 C27 C28 C23 -0.9(11) . . . . ?
Fe1 O10 C29 O11 -3.3(8) . . . . ?
Fe1 O10 C29 C30 176.9(3) . . . . ?
Fe2 O11 C29 O10 15.0(8) . . . . ?
Fe2 O11 C29 C30 -165.2(3) . . . . ?
O10 C29 C30 C35 -176.9(5) . . . . ?
O11 C29 C30 C35 3.3(8) . . . . ?
O10 C29 C30 C31 3.0(8) . . . . ?
O11 C29 C30 C31 -176.8(5) . . . . ?
C35 C30 C31 C32 0.5(8) . . . . ?
C29 C30 C31 C32 -179.5(5) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C32 C33 C34 -0.1(8) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C31 C30 C35 C34 -0.8(8) . . . . ?
C29 C30 C35 C34 179.2(5) . . . . ?
C33 C34 C35 C30 0.6(8) . . . . ?
Fe2 O13 C36 O12 -2.5(8) . . . . ?
Fe2 O13 C36 C37 175.3(3) . . . . ?
Fe1 O12 C36 O13 16.4(8) . . . . ?
Fe1 O12 C36 C37 -161.4(4) . . . . ?
O13 C36 C37 C42 -8.1(7) . . . . ?
O12 C36 C37 C42 169.9(5) . . . . ?
O13 C36 C37 C38 176.6(5) . . . . ?
O12 C36 C37 C38 -5.4(8) . . . . ?
C42 C37 C38 C39 1.0(9) . . . . ?
C36 C37 C38 C39 176.2(5) . . . . ?
C37 C38 C39 C40 -3.3(9) . . . . ?
C38 C39 C40 C41 3.7(10) . . . . ?
C39 C40 C41 C42 -1.7(10) . . . . ?
C38 C37 C42 C41 1.0(9) . . . . ?
C36 C37 C42 C41 -174.3(5) . . . . ?
C40 C41 C42 C37 -0.7(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B O4 0.99 2.48 3.167(7) 126.3 .
C2 H2B N1S 0.99 2.65 3.527(10) 148.4 4_575
C3 H3B O10 0.98 2.54 3.128(7) 118.3 .
C6 H6B O6 0.98 2.47 3.280(7) 139.4 .
C7 H7B O12 0.98 2.43 2.956(7) 113.5 .
C10 H10C O11 0.98 2.62 3.181(7) 116.8 .
C11 H11A O5 0.99 2.47 3.455(7) 172.4 2_646
C13 H13C O13 0.98 2.46 3.054(7) 118.4 .

_refine_diff_density_max         2.523
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.185


_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1536192'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-06-05 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         'C42 H54 Fe2 N5 O14 Tb, C2 H3 N'
_chemical_formula_sum            'C44 H57 Fe2 N6 O14 Tb'
_chemical_formula_weight         1164.57

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.850(2)
_cell_length_b                   19.664(4)
_cell_length_c                   20.479(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.867(3)
_cell_angle_gamma                90
_cell_volume                     4755.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5197
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.09

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29337
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.438
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11098
_reflns_number_gt                8112
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0189P)²+33.0752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11098
_refine_ls_number_parameters     611
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.42207(2) 0.21174(2) 0.67628(2) 0.01572(8) Uani 1 1 d . . . . .
Fe1 Fe 0.26974(7) 0.29851(4) 0.55657(4) 0.01481(18) Uani 1 1 d . . . . .
Fe2 Fe 0.37909(7) 0.38254(4) 0.67827(4) 0.01483(18) Uani 1 1 d . . . . .
O O 0.3905(3) 0.31720(19) 0.61541(19) 0.0145(8) Uani 1 1 d . . . . .
O1 O 0.3072(3) 0.2032(2) 0.5774(2) 0.0199(9) Uani 1 1 d . . . . .
O2 O 0.4356(3) 0.31304(19) 0.74055(18) 0.0162(8) Uani 1 1 d . . . . .
O3 O 0.5139(4) 0.1171(2) 0.6259(2) 0.0225(9) Uani 1 1 d . . . . .
O4 O 0.5785(3) 0.21905(19) 0.60486(19) 0.0187(9) Uani 1 1 d . . . . .
O5 O 0.3043(3) 0.1121(2) 0.6948(2) 0.0235(9) Uani 1 1 d . . . . .
O6 O 0.2489(3) 0.21097(19) 0.7332(2) 0.0183(9) Uani 1 1 d . . . . .
O7 O 0.1426(3) 0.2970(2) 0.6188(2) 0.0179(9) Uani 1 1 d . . . . .
O8 O 0.2135(3) 0.3664(2) 0.6994(2) 0.0192(9) Uani 1 1 d . . . . .
O9 O 0.2147(3) 0.39743(19) 0.5390(2) 0.0199(9) Uani 1 1 d . . . . .
O10 O 0.3111(3) 0.45761(19) 0.61859(19) 0.0173(8) Uani 1 1 d . . . . .
O11 O 0.4736(4) 0.1679(2) 0.7905(2) 0.0238(9) Uani 1 1 d . . . . .
O12 O 0.6117(3) 0.2073(2) 0.7406(2) 0.0243(10) Uani 1 1 d . . . . .
O13 O 0.6394(4) 0.1800(3) 0.8435(2) 0.0358(12) Uani 1 1 d . . . . .
N1 N 0.1452(4) 0.2460(3) 0.4864(3) 0.0219(11) Uani 1 1 d . . . . .
N2 N 0.3530(4) 0.3108(2) 0.4638(2) 0.0172(10) Uani 1 1 d . . . . .
N3 N 0.3957(4) 0.4455(2) 0.7694(2) 0.0188(11) Uani 1 1 d . . . . .
N4 N 0.5461(4) 0.4307(2) 0.6685(3) 0.0197(11) Uani 1 1 d . . . . .
N5 N 0.5770(4) 0.1849(3) 0.7926(2) 0.0214(11) Uani 1 1 d . . . . .
C1 C 0.2391(5) 0.1505(3) 0.5478(3) 0.0259(14) Uani 1 1 d . . . . .
H1A H 0.2258 0.1151 0.5807 0.031 Uiso 1 1 calc R U . . .
H1B H 0.2783 0.1291 0.5122 0.031 Uiso 1 1 calc R U . . .
C2 C 0.1262(5) 0.1806(3) 0.5200(3) 0.0235(14) Uani 1 1 d . . . . .
H2A H 0.0875 0.1482 0.4885 0.028 Uiso 1 1 calc R U . . .
H2B H 0.0767 0.1882 0.5559 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0374(5) 0.2837(3) 0.4752(3) 0.0226(13) Uani 1 1 d . . . . .
H3A H -0.0170 0.2566 0.4475 0.034 Uiso 1 1 calc R U . . .
H3B H 0.0510 0.3269 0.4534 0.034 Uiso 1 1 calc R U . . .
H3C H 0.0067 0.2927 0.5173 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1961(5) 0.2357(3) 0.4242(3) 0.0216(13) Uani 1 1 d . . . . .
H4A H 0.1356 0.2284 0.3885 0.026 Uiso 1 1 calc R U . . .
H4B H 0.2449 0.1948 0.4273 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2654(5) 0.2971(3) 0.4090(3) 0.0224(13) Uani 1 1 d . . . . .
H5A H 0.3025 0.2890 0.3682 0.027 Uiso 1 1 calc R U . . .
H5B H 0.2153 0.3372 0.4021 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4476(5) 0.2620(3) 0.4659(3) 0.0238(14) Uani 1 1 d . . . . .
H6A H 0.4889 0.2677 0.4268 0.036 Uiso 1 1 calc R U . . .
H6B H 0.4178 0.2156 0.4671 0.036 Uiso 1 1 calc R U . . .
H6C H 0.4989 0.2703 0.5052 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4008(5) 0.3790(3) 0.4524(3) 0.0255(14) Uani 1 1 d . . . . .
H7A H 0.4373 0.3788 0.4112 0.038 Uiso 1 1 calc R U . . .
H7B H 0.4568 0.3906 0.4887 0.038 Uiso 1 1 calc R U . . .
H7C H 0.3398 0.4129 0.4497 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4457(5) 0.3296(3) 0.8080(3) 0.0186(12) Uani 1 1 d . U . . .
H8A H 0.5265 0.3363 0.8230 0.022 Uiso 1 1 calc R U . . .
H8B H 0.4165 0.2915 0.8333 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3796(5) 0.3940(3) 0.8205(3) 0.0215(13) Uani 1 1 d . . . . .
H9A H 0.2981 0.3830 0.8205 0.026 Uiso 1 1 calc R U . . .
H9B H 0.4057 0.4126 0.8640 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3102(5) 0.4998(3) 0.7710(3) 0.0237(14) Uani 1 1 d . . . . .
H10A H 0.3174 0.5220 0.8140 0.036 Uiso 1 1 calc R U . . .
H10B H 0.2342 0.4801 0.7631 0.036 Uiso 1 1 calc R U . . .
H10C H 0.3220 0.5334 0.7369 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5102(5) 0.4764(3) 0.7770(3) 0.0237(13) Uani 1 1 d . . . . .
H11A H 0.5641 0.4445 0.8003 0.028 Uiso 1 1 calc R U . . .
H11B H 0.5082 0.5186 0.8033 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5493(5) 0.4928(3) 0.7099(3) 0.0212(13) Uani 1 1 d . . . . .
H12A H 0.4994 0.5281 0.6883 0.025 Uiso 1 1 calc R U . . .
H12B H 0.6274 0.5110 0.7150 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6386(5) 0.3832(3) 0.6903(3) 0.0219(13) Uani 1 1 d . . . . .
H13A H 0.7115 0.4066 0.6903 0.033 Uiso 1 1 calc R U . . .
H13B H 0.6374 0.3443 0.6604 0.033 Uiso 1 1 calc R U . . .
H13C H 0.6280 0.3672 0.7347 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5644(6) 0.4503(3) 0.6000(3) 0.0266(14) Uani 1 1 d . . . . .
H14A H 0.6379 0.4730 0.5993 0.040 Uiso 1 1 calc R U . . .
H14B H 0.5041 0.4813 0.5832 0.040 Uiso 1 1 calc R U . . .
H14C H 0.5632 0.4094 0.5726 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5732(5) 0.1560(3) 0.5930(3) 0.0208(13) Uani 1 1 d . . . . .
C16 C 0.6332(5) 0.1288(3) 0.5377(3) 0.0200(13) Uani 1 1 d . . . . .
C17 C 0.6158(6) 0.0613(3) 0.5170(3) 0.0324(16) Uani 1 1 d . . . . .
H17A H 0.5689 0.0321 0.5399 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6668(7) 0.0372(4) 0.4635(4) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.6550 -0.0086 0.4498 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7348(7) 0.0791(4) 0.4295(4) 0.0404(19) Uani 1 1 d . . . . .
H19A H 0.7692 0.0623 0.3925 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7526(6) 0.1458(4) 0.4498(4) 0.0391(18) Uani 1 1 d . . . . .
H20A H 0.8002 0.1749 0.4273 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7000(5) 0.1695(3) 0.5035(3) 0.0294(15) Uani 1 1 d . . . . .
H21A H 0.7110 0.2155 0.5168 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2358(5) 0.1474(3) 0.7257(3) 0.0212(13) Uani 1 1 d . . . . .
C23 C 0.1412(5) 0.1118(3) 0.7556(3) 0.0184(12) Uani 1 1 d . . . . .
C24 C 0.1297(5) 0.0413(3) 0.7515(3) 0.0211(13) Uani 1 1 d . . . . .
H24A H 0.1820 0.0156 0.7288 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0430(5) 0.0080(3) 0.7800(3) 0.0260(14) Uani 1 1 d . . . . .
H25A H 0.0363 -0.0400 0.7769 0.031 Uiso 1 1 calc R U . . .
C26 C -0.0341(5) 0.0452(4) 0.8132(3) 0.0284(15) Uani 1 1 d . . . . .
H26A H -0.0929 0.0227 0.8335 0.034 Uiso 1 1 calc R U . . .
C27 C -0.0245(5) 0.1153(3) 0.8165(3) 0.0262(14) Uani 1 1 d . . . . .
H27A H -0.0781 0.1410 0.8382 0.031 Uiso 1 1 calc R U . . .
C28 C 0.0624(5) 0.1485(3) 0.7884(3) 0.0215(13) Uani 1 1 d . . . . .
H28A H 0.0685 0.1965 0.7915 0.026 Uiso 1 1 calc R U . . .
C29 C 0.1398(5) 0.3270(3) 0.6732(3) 0.0151(11) Uani 1 1 d . . . . .
C30 C 0.0366(5) 0.3132(3) 0.7096(3) 0.0160(12) Uani 1 1 d . . . . .
C31 C -0.0512(5) 0.2736(3) 0.6824(3) 0.0201(13) Uani 1 1 d . . . . .
H31A H -0.0468 0.2548 0.6400 0.024 Uiso 1 1 calc R U . . .
C32 C -0.1450(5) 0.2608(3) 0.7159(3) 0.0223(13) Uani 1 1 d . . . . .
H32A H -0.2052 0.2337 0.6966 0.027 Uiso 1 1 calc R U . . .
C33 C -0.1509(5) 0.2880(3) 0.7781(3) 0.0240(13) Uani 1 1 d . . . . .
H33A H -0.2151 0.2791 0.8015 0.029 Uiso 1 1 calc R U . . .
C34 C -0.0636(5) 0.3280(3) 0.8060(3) 0.0205(13) Uani 1 1 d . . . . .
H34A H -0.0676 0.3464 0.8486 0.025 Uiso 1 1 calc R U . . .
C35 C 0.0294(5) 0.3409(3) 0.7717(3) 0.0206(13) Uani 1 1 d . . . . .
H35A H 0.0889 0.3689 0.7905 0.025 Uiso 1 1 calc R U . . .
C36 C 0.2499(5) 0.4524(3) 0.5647(3) 0.0190(12) Uani 1 1 d . . . . .
C37 C 0.2201(5) 0.5172(3) 0.5286(3) 0.0176(12) Uani 1 1 d . . . . .
C38 C 0.1481(5) 0.5174(3) 0.4720(3) 0.0207(13) Uani 1 1 d . . . . .
H38A H 0.1117 0.4766 0.4571 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1287(6) 0.5770(3) 0.4368(3) 0.0261(14) Uani 1 1 d . . . . .
H39A H 0.0781 0.5774 0.3983 0.031 Uiso 1 1 calc R U . . .
C40 C 0.1838(5) 0.6360(3) 0.4583(3) 0.0246(14) Uani 1 1 d . . . . .
H40A H 0.1740 0.6764 0.4331 0.030 Uiso 1 1 calc R U . . .
C41 C 0.2532(5) 0.6366(3) 0.5164(3) 0.0263(14) Uani 1 1 d . . . . .
H41A H 0.2879 0.6776 0.5321 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2711(5) 0.5769(3) 0.5511(3) 0.0217(13) Uani 1 1 d . . . . .
H42A H 0.3189 0.5769 0.5907 0.026 Uiso 1 1 calc R U . . .
N1S N 0.1016(9) 0.4486(4) 0.9002(4) 0.078(3) Uani 1 1 d . . . . .
C1S C 0.0912(8) 0.5049(5) 0.8923(4) 0.047(2) Uani 1 1 d . . . . .
C2S C 0.0864(8) 0.5781(4) 0.8798(5) 0.058(3) Uani 1 1 d . . . . .
H2S1 H 0.1424 0.6013 0.9099 0.086 Uiso 1 1 calc R U . . .
H2S2 H 0.0105 0.5951 0.8866 0.086 Uiso 1 1 calc R U . . .
H2S3 H 0.1029 0.5870 0.8345 0.086 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.348(4) . ?
Tb1 O2 2.386(4) . ?
Tb1 O3 2.431(4) . ?
Tb1 O 2.432(4) . ?
Tb1 O6 2.445(4) . ?
Tb1 O5 2.453(4) . ?
Tb1 O4 2.461(4) . ?
Tb1 O12 2.508(4) . ?
Tb1 O11 2.519(4) . ?
Tb1 C15 2.800(6) . ?
Tb1 C22 2.806(6) . ?
Tb1 N5 2.929(5) . ?
Fe1 O 1.828(4) . ?
Fe1 O1 1.964(4) . ?
Fe1 O7 2.055(4) . ?
Fe1 O9 2.073(4) . ?
Fe1 N1 2.225(5) . ?
Fe1 N2 2.228(5) . ?
Fe2 O 1.832(4) . ?
Fe2 O2 1.949(4) . ?
Fe2 O10 2.038(4) . ?
Fe2 O8 2.069(4) . ?
Fe2 N4 2.219(5) . ?
Fe2 N3 2.234(5) . ?
O1 C1 1.418(7) . ?
O2 C8 1.414(7) . ?
O3 C15 1.270(7) . ?
O4 C15 1.265(7) . ?
O5 C22 1.276(7) . ?
O6 C22 1.267(7) . ?
O7 C29 1.263(7) . ?
O8 C29 1.254(7) . ?
O9 C36 1.257(7) . ?
O10 C36 1.273(7) . ?
O11 N5 1.267(6) . ?
O12 N5 1.253(6) . ?
O13 N5 1.230(7) . ?
N1 C4 1.469(8) . ?
N1 C3 1.479(8) . ?
N1 C2 1.484(8) . ?
N2 C6 1.474(7) . ?
N2 C7 1.482(7) . ?
N2 C5 1.486(8) . ?
N3 C10 1.475(7) . ?
N3 C9 1.479(8) . ?
N3 C11 1.483(7) . ?
N4 C13 1.480(7) . ?
N4 C12 1.485(7) . ?
N4 C14 1.486(8) . ?
C1 C2 1.529(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.507(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.522(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.487(8) . ?
C16 C21 1.360(9) . ?
C16 C17 1.403(9) . ?
C17 C18 1.380(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.381(11) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.496(8) . ?
C23 C24 1.396(8) . ?
C23 C28 1.397(8) . ?
C24 C25 1.388(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.392(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.384(8) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.509(7) . ?
C30 C31 1.379(8) . ?
C30 C35 1.392(8) . ?
C31 C32 1.379(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.388(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.384(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(8) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.500(8) . ?
C37 C38 1.380(8) . ?
C37 C42 1.382(8) . ?
C38 C39 1.384(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.387(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.378(8) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
N1S C1S 1.124(11) . ?
C1S C2S 1.462(12) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 122.85(13) . . ?
O1 Tb1 O3 80.01(14) . . ?
O2 Tb1 O3 149.59(14) . . ?
O1 Tb1 O 64.29(13) . . ?
O2 Tb1 O 64.59(13) . . ?
O3 Tb1 O 119.37(13) . . ?
O1 Tb1 O6 87.86(14) . . ?
O2 Tb1 O6 76.22(13) . . ?
O3 Tb1 O6 128.47(13) . . ?
O Tb1 O6 98.68(12) . . ?
O1 Tb1 O5 77.34(14) . . ?
O2 Tb1 O5 126.43(14) . . ?
O3 Tb1 O5 74.65(14) . . ?
O Tb1 O5 134.05(13) . . ?
O6 Tb1 O5 53.82(13) . . ?
O1 Tb1 O4 84.39(13) . . ?
O2 Tb1 O4 105.09(13) . . ?
O3 Tb1 O4 53.51(13) . . ?
O Tb1 O4 74.72(12) . . ?
O6 Tb1 O4 171.46(13) . . ?
O5 Tb1 O4 127.28(13) . . ?
O1 Tb1 O12 151.45(14) . . ?
O2 Tb1 O12 73.98(14) . . ?
O3 Tb1 O12 77.46(15) . . ?
O Tb1 O12 113.02(13) . . ?
O6 Tb1 O12 119.99(14) . . ?
O5 Tb1 O12 112.76(14) . . ?
O4 Tb1 O12 68.15(13) . . ?
O1 Tb1 O11 148.60(14) . . ?
O2 Tb1 O11 76.93(13) . . ?
O3 Tb1 O11 92.87(14) . . ?
O Tb1 O11 141.49(13) . . ?
O6 Tb1 O11 72.66(13) . . ?
O5 Tb1 O11 71.29(14) . . ?
O4 Tb1 O11 115.87(13) . . ?
O12 Tb1 O11 50.54(13) . . ?
O1 Tb1 C15 78.49(15) . . ?
O2 Tb1 C15 130.30(16) . . ?
O3 Tb1 C15 26.93(15) . . ?
O Tb1 C15 95.76(15) . . ?
O6 Tb1 C15 153.43(15) . . ?
O5 Tb1 C15 100.56(16) . . ?
O4 Tb1 C15 26.84(15) . . ?
O12 Tb1 C15 73.47(16) . . ?
O11 Tb1 C15 108.32(15) . . ?
O1 Tb1 C22 82.12(15) . . ?
O2 Tb1 C22 101.26(15) . . ?
O3 Tb1 C22 101.68(16) . . ?
O Tb1 C22 118.52(15) . . ?
O6 Tb1 C22 26.80(14) . . ?
O5 Tb1 C22 27.03(15) . . ?
O4 Tb1 C22 153.63(15) . . ?
O12 Tb1 C22 119.46(15) . . ?
O11 Tb1 C22 69.32(15) . . ?
C15 Tb1 C22 127.35(17) . . ?
O1 Tb1 N5 164.97(14) . . ?
O2 Tb1 N5 72.16(14) . . ?
O3 Tb1 N5 86.27(14) . . ?
O Tb1 N5 128.98(14) . . ?
O6 Tb1 N5 95.99(14) . . ?
O5 Tb1 N5 93.20(14) . . ?
O4 Tb1 N5 92.42(14) . . ?
O12 Tb1 N5 25.15(13) . . ?
O11 Tb1 N5 25.49(13) . . ?
C15 Tb1 N5 92.04(16) . . ?
C22 Tb1 N5 94.78(16) . . ?
O Fe1 O1 84.19(17) . . ?
O Fe1 O7 99.68(16) . . ?
O1 Fe1 O7 90.93(16) . . ?
O Fe1 O9 98.21(17) . . ?
O1 Fe1 O9 174.10(16) . . ?
O7 Fe1 O9 83.35(16) . . ?
O Fe1 N1 163.39(18) . . ?
O1 Fe1 N1 79.78(18) . . ?
O7 Fe1 N1 84.99(17) . . ?
O9 Fe1 N1 98.17(18) . . ?
O Fe1 N2 99.32(18) . . ?
O1 Fe1 N2 100.40(17) . . ?
O7 Fe1 N2 158.75(17) . . ?
O9 Fe1 N2 84.58(17) . . ?
N1 Fe1 N2 79.47(18) . . ?
O Fe1 Tb1 44.24(12) . . ?
O1 Fe1 Tb1 42.62(12) . . ?
O7 Fe1 Tb1 85.28(11) . . ?
O9 Fe1 Tb1 137.73(12) . . ?
N1 Fe1 Tb1 121.20(14) . . ?
N2 Fe1 Tb1 115.19(13) . . ?
O Fe2 O2 85.77(17) . . ?
O Fe2 O10 97.80(17) . . ?
O2 Fe2 O10 175.32(16) . . ?
O Fe2 O8 99.60(16) . . ?
O2 Fe2 O8 92.00(16) . . ?
O10 Fe2 O8 84.43(16) . . ?
O Fe2 N4 96.68(18) . . ?
O2 Fe2 N4 95.67(18) . . ?
O10 Fe2 N4 86.94(17) . . ?
O8 Fe2 N4 162.46(17) . . ?
O Fe2 N3 165.69(18) . . ?
O2 Fe2 N3 80.82(18) . . ?
O10 Fe2 N3 95.87(17) . . ?
O8 Fe2 N3 85.90(17) . . ?
N4 Fe2 N3 79.81(18) . . ?
O Fe2 Tb1 43.79(12) . . ?
O2 Fe2 Tb1 43.21(11) . . ?
O10 Fe2 Tb1 139.53(12) . . ?
O8 Fe2 Tb1 89.79(11) . . ?
N4 Fe2 Tb1 106.57(13) . . ?
N3 Fe2 Tb1 123.69(13) . . ?
Fe1 O Fe2 120.3(2) . . ?
Fe1 O Tb1 104.13(16) . . ?
Fe2 O Tb1 104.79(17) . . ?
C1 O1 Fe1 119.7(4) . . ?
C1 O1 Tb1 133.5(4) . . ?
Fe1 O1 Tb1 102.88(17) . . ?
C8 O2 Fe2 118.3(3) . . ?
C8 O2 Tb1 136.6(3) . . ?
Fe2 O2 Tb1 102.78(16) . . ?
C15 O3 Tb1 93.0(3) . . ?
C15 O4 Tb1 91.7(4) . . ?
C22 O5 Tb1 92.1(4) . . ?
C22 O6 Tb1 92.7(3) . . ?
C29 O7 Fe1 128.1(4) . . ?
C29 O8 Fe2 130.2(4) . . ?
C36 O9 Fe1 130.2(4) . . ?
C36 O10 Fe2 129.0(4) . . ?
N5 O11 Tb1 95.7(3) . . ?
N5 O12 Tb1 96.6(3) . . ?
C4 N1 C3 110.3(5) . . ?
C4 N1 C2 111.8(5) . . ?
C3 N1 C2 110.1(5) . . ?
C4 N1 Fe1 109.0(4) . . ?
C3 N1 Fe1 112.6(4) . . ?
C2 N1 Fe1 102.8(4) . . ?
C6 N2 C7 107.2(5) . . ?
C6 N2 C5 112.6(5) . . ?
C7 N2 C5 107.3(5) . . ?
C6 N2 Fe1 107.1(4) . . ?
C7 N2 Fe1 115.8(4) . . ?
C5 N2 Fe1 107.0(3) . . ?
C10 N3 C9 110.5(5) . . ?
C10 N3 C11 108.9(5) . . ?
C9 N3 C11 112.3(5) . . ?
C10 N3 Fe2 114.0(4) . . ?
C9 N3 Fe2 101.8(3) . . ?
C11 N3 Fe2 109.2(3) . . ?
C13 N4 C12 111.4(5) . . ?
C13 N4 C14 106.6(5) . . ?
C12 N4 C14 109.1(5) . . ?
C13 N4 Fe2 110.2(3) . . ?
C12 N4 Fe2 106.2(3) . . ?
C14 N4 Fe2 113.4(4) . . ?
O13 N5 O12 122.0(5) . . ?
O13 N5 O11 121.3(5) . . ?
O12 N5 O11 116.7(5) . . ?
O13 N5 Tb1 173.6(4) . . ?
O12 N5 Tb1 58.3(3) . . ?
O11 N5 Tb1 58.8(3) . . ?
O1 C1 C2 109.0(5) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 110.2(5) . . ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 109.9(5) . . ?
N1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C4 110.4(5) . . ?
N2 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C9 110.7(5) . . ?
O2 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C8 110.6(5) . . ?
N3 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 109.8(5) . . ?
N3 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N4 C12 C11 110.3(5) . . ?
N4 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N4 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O3 120.6(6) . . ?
O4 C15 C16 118.7(5) . . ?
O3 C15 C16 120.6(5) . . ?
O4 C15 Tb1 61.5(3) . . ?
O3 C15 Tb1 60.1(3) . . ?
C16 C15 Tb1 167.7(4) . . ?
C21 C16 C17 118.6(6) . . ?
C21 C16 C15 121.1(6) . . ?
C17 C16 C15 120.1(5) . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.6(7) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C19 C20 C21 119.1(7) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C16 C21 C20 121.9(7) . . ?
C16 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
O6 C22 O5 121.3(6) . . ?
O6 C22 C23 120.1(5) . . ?
O5 C22 C23 118.6(5) . . ?
O6 C22 Tb1 60.5(3) . . ?
O5 C22 Tb1 60.9(3) . . ?
C23 C22 Tb1 176.5(4) . . ?
C24 C23 C28 118.4(5) . . ?
C24 C23 C22 120.9(5) . . ?
C28 C23 C22 120.7(5) . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C23 120.6(6) . . ?
C27 C28 H28A 119.7 . . ?
C23 C28 H28A 119.7 . . ?
O8 C29 O7 126.5(5) . . ?
O8 C29 C30 117.7(5) . . ?
O7 C29 C30 115.8(5) . . ?
C31 C30 C35 119.2(5) . . ?
C31 C30 C29 121.1(5) . . ?
C35 C30 C29 119.7(5) . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C31 C32 C33 119.4(6) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C30 120.4(6) . . ?
C34 C35 H35A 119.8 . . ?
C30 C35 H35A 119.8 . . ?
O9 C36 O10 125.2(5) . . ?
O9 C36 C37 117.9(5) . . ?
O10 C36 C37 116.8(5) . . ?
C38 C37 C42 119.9(5) . . ?
C38 C37 C36 121.3(5) . . ?
C42 C37 C36 118.7(5) . . ?
C37 C38 C39 120.3(6) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C38 C39 C40 119.4(6) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C42 C41 C40 119.3(6) . . ?
C42 C41 H41A 120.4 . . ?
C40 C41 H41A 120.4 . . ?
C41 C42 C37 120.5(6) . . ?
C41 C42 H42A 119.7 . . ?
C37 C42 H42A 119.7 . . ?
N1S C1S C2S 175.5(11) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 O Fe2 -134.0(2) . . . . ?
O7 Fe1 O Fe2 -44.0(2) . . . . ?
O9 Fe1 O Fe2 40.6(2) . . . . ?
N1 Fe1 O Fe2 -149.2(5) . . . . ?
N2 Fe1 O Fe2 126.4(2) . . . . ?
Tb1 Fe1 O Fe2 -116.9(3) . . . . ?
O1 Fe1 O Tb1 -17.11(16) . . . . ?
O7 Fe1 O Tb1 72.85(17) . . . . ?
O9 Fe1 O Tb1 157.45(15) . . . . ?
N1 Fe1 O Tb1 -32.3(7) . . . . ?
N2 Fe1 O Tb1 -116.73(17) . . . . ?
O2 Fe2 O Fe1 128.3(2) . . . . ?
O10 Fe2 O Fe1 -48.7(2) . . . . ?
O8 Fe2 O Fe1 37.0(3) . . . . ?
N4 Fe2 O Fe1 -136.5(2) . . . . ?
N3 Fe2 O Fe1 148.7(6) . . . . ?
Tb1 Fe2 O Fe1 116.5(3) . . . . ?
O2 Fe2 O Tb1 11.79(16) . . . . ?
O10 Fe2 O Tb1 -165.17(15) . . . . ?
O8 Fe2 O Tb1 -79.53(17) . . . . ?
N4 Fe2 O Tb1 107.02(18) . . . . ?
N3 Fe2 O Tb1 32.2(8) . . . . ?
Tb1 O12 N5 O13 -172.5(5) . . . . ?
Tb1 O12 N5 O11 6.9(5) . . . . ?
Tb1 O11 N5 O13 172.5(5) . . . . ?
Tb1 O11 N5 O12 -6.9(5) . . . . ?
Fe1 O1 C1 C2 -17.1(6) . . . . ?
Tb1 O1 C1 C2 136.2(4) . . . . ?
C4 N1 C2 C1 72.0(6) . . . . ?
C3 N1 C2 C1 -165.0(5) . . . . ?
Fe1 N1 C2 C1 -44.8(5) . . . . ?
O1 C1 C2 N1 42.8(7) . . . . ?
C3 N1 C4 C5 85.3(6) . . . . ?
C2 N1 C4 C5 -151.8(5) . . . . ?
Fe1 N1 C4 C5 -38.8(6) . . . . ?
C6 N2 C5 C4 74.3(6) . . . . ?
C7 N2 C5 C4 -168.1(5) . . . . ?
Fe1 N2 C5 C4 -43.2(5) . . . . ?
N1 C4 C5 N2 56.5(6) . . . . ?
Fe2 O2 C8 C9 15.4(6) . . . . ?
Tb1 O2 C8 C9 -143.9(4) . . . . ?
C10 N3 C9 C8 165.1(5) . . . . ?
C11 N3 C9 C8 -73.0(6) . . . . ?
Fe2 N3 C9 C8 43.7(5) . . . . ?
O2 C8 C9 N3 -41.9(6) . . . . ?
C10 N3 C11 C12 -91.2(6) . . . . ?
C9 N3 C11 C12 146.1(5) . . . . ?
Fe2 N3 C11 C12 34.0(5) . . . . ?
C13 N4 C12 C11 -72.8(6) . . . . ?
C14 N4 C12 C11 169.9(5) . . . . ?
Fe2 N4 C12 C11 47.3(5) . . . . ?
N3 C11 C12 N4 -56.0(6) . . . . ?
Tb1 O4 C15 O3 -11.1(6) . . . . ?
Tb1 O4 C15 C16 165.9(5) . . . . ?
Tb1 O3 C15 O4 11.3(6) . . . . ?
Tb1 O3 C15 C16 -165.7(5) . . . . ?
O4 C15 C16 C21 5.2(9) . . . . ?
O3 C15 C16 C21 -177.8(6) . . . . ?
Tb1 C15 C16 C21 92(2) . . . . ?
O4 C15 C16 C17 -170.6(6) . . . . ?
O3 C15 C16 C17 6.4(9) . . . . ?
Tb1 C15 C16 C17 -83(2) . . . . ?
C21 C16 C17 C18 0.6(10) . . . . ?
C15 C16 C17 C18 176.5(7) . . . . ?
C16 C17 C18 C19 -0.3(12) . . . . ?
C17 C18 C19 C20 0.5(13) . . . . ?
C18 C19 C20 C21 -1.0(12) . . . . ?
C17 C16 C21 C20 -1.1(10) . . . . ?
C15 C16 C21 C20 -177.0(6) . . . . ?
C19 C20 C21 C16 1.3(12) . . . . ?
Tb1 O6 C22 O5 -1.5(6) . . . . ?
Tb1 O6 C22 C23 176.0(5) . . . . ?
Tb1 O5 C22 O6 1.5(6) . . . . ?
Tb1 O5 C22 C23 -176.1(5) . . . . ?
O6 C22 C23 C24 -175.8(6) . . . . ?
O5 C22 C23 C24 1.8(9) . . . . ?
O6 C22 C23 C28 4.0(9) . . . . ?
O5 C22 C23 C28 -178.4(6) . . . . ?
C28 C23 C24 C25 -0.8(9) . . . . ?
C22 C23 C24 C25 179.0(6) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C24 C25 C26 C27 1.0(10) . . . . ?
C25 C26 C27 C28 -1.5(10) . . . . ?
C26 C27 C28 C23 0.8(10) . . . . ?
C24 C23 C28 C27 0.4(9) . . . . ?
C22 C23 C28 C27 -179.4(6) . . . . ?
Fe2 O8 C29 O7 -15.2(9) . . . . ?
Fe2 O8 C29 C30 164.9(4) . . . . ?
Fe1 O7 C29 O8 3.1(9) . . . . ?
Fe1 O7 C29 C30 -177.0(3) . . . . ?
O8 C29 C30 C31 176.3(5) . . . . ?
O7 C29 C30 C31 -3.7(8) . . . . ?
O8 C29 C30 C35 -3.7(8) . . . . ?
O7 C29 C30 C35 176.3(5) . . . . ?
C35 C30 C31 C32 -0.4(9) . . . . ?
C29 C30 C31 C32 179.7(5) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C33 C34 C35 C30 -1.0(9) . . . . ?
C31 C30 C35 C34 1.0(9) . . . . ?
C29 C30 C35 C34 -179.0(5) . . . . ?
Fe1 O9 C36 O10 -17.6(8) . . . . ?
Fe1 O9 C36 C37 160.9(4) . . . . ?
Fe2 O10 C36 O9 3.5(8) . . . . ?
Fe2 O10 C36 C37 -175.0(3) . . . . ?
O9 C36 C37 C38 5.7(8) . . . . ?
O10 C36 C37 C38 -175.7(5) . . . . ?
O9 C36 C37 C42 -170.8(5) . . . . ?
O10 C36 C37 C42 7.9(8) . . . . ?
C42 C37 C38 C39 1.4(9) . . . . ?
C36 C37 C38 C39 -175.0(5) . . . . ?
C37 C38 C39 C40 1.1(9) . . . . ?
C38 C39 C40 C41 -3.4(10) . . . . ?
C39 C40 C41 C42 3.0(10) . . . . ?
C40 C41 C42 C37 -0.4(10) . . . . ?
C38 C37 C42 C41 -1.8(9) . . . . ?
C36 C37 C42 C41 174.7(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
C1 H1A O5 0.99 2.44 3.137(8) 126.8 .
C2 H2A N1S 0.99 2.64 3.526(10) 149.0 4_565
C3 H3C O7 0.98 2.52 3.107(7) 118.3 .
C6 H6C O4 0.98 2.40 3.235(7) 143.2 .
C7 H7C O9 0.98 2.47 2.967(7) 111.2 .
C10 H10B O8 0.98 2.59 3.172(7) 118.1 .
C11 H11B O3 0.99 2.45 3.433(7) 173.7 2_656
C13 H13C O2 0.98 2.53 3.027(7) 111.5 .
C14 H14B O10 0.98 2.50 3.060(8) 116.0 .

_refine_diff_density_max         2.706
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.224


_exptl_crystal_preparation       ', Magnetic properties'
