# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1411746'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2015-04-21T14:54:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H47 Eu1 Fe3 N2 O6, C7 H8'
_chemical_formula_sum            'C59 H55 Eu Fe3 N2 O6'
_chemical_formula_weight         1207.56

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0489(14)
_cell_length_b                   13.6801(15)
_cell_length_c                   16.5898(18)
_cell_angle_alpha                81.03(2)
_cell_angle_beta                 74.29(2)
_cell_angle_gamma                88.90(2)
_cell_volume                     2599.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      12.8
_cell_measurement_theta_max      13.6

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1224

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38.'
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_T_max  0.4517

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 7200
_diffrn_standards_decay_%        15
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.2079
_diffrn_reflns_number            11062
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         24.971
_diffrn_reflns_theta_full        24.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             9124
_reflns_number_gt                4974
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9124
_refine_ls_number_parameters     596
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_restrained_S_all      0.878
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Eu1 Eu 0.30775(3) 0.19185(2) 0.36603(2) 0.04798(16) Uani 1 1 d . . . . .
Fe1 Fe 0.73318(14) 0.32021(8) 0.09605(8) 0.0846(5) Uani 1 1 d . . . . .
Fe2 Fe 0.12383(11) 0.38226(6) 0.67909(5) 0.0613(4) Uani 1 1 d . . . . .
Fe3 Fe 0.18948(12) 0.07755(7) 0.06282(5) 0.0677(4) Uani 1 1 d . . . . .
O1 O 0.2407(5) 0.3247(3) 0.2840(2) 0.0683(18) Uani 1 1 d . . . . .
O2 O 0.4545(5) 0.2333(3) 0.2408(3) 0.0779(18) Uani 1 1 d . . . . .
O3 O 0.4630(5) 0.2199(3) 0.4191(3) 0.0705(16) Uani 1 1 d . . . . .
O4 O 0.2522(4) 0.3092(3) 0.4587(2) 0.0531(13) Uani 1 1 d . . . . .
O5 O 0.4036(5) 0.0399(3) 0.3433(2) 0.0611(15) Uani 1 1 d . . . . .
O6 O 0.2147(5) 0.1127(3) 0.2857(2) 0.0584(15) Uani 1 1 d . . . . .
N1 N 0.0909(5) 0.1666(3) 0.4487(3) 0.0449(15) Uani 1 1 d . . . . .
N2 N 0.2531(6) 0.0716(4) 0.5111(3) 0.0549(18) Uani 1 1 d . . . . .
C1 C 0.1928(8) 0.4420(6) 0.1790(5) 0.098(3) Uani 1 1 d . . . . .
H1A H 0.2268 0.4686 0.1206 0.148 Uiso 1 1 calc R U . . .
H1B H 0.1198 0.4108 0.1849 0.148 Uiso 1 1 calc R U . . .
H1C H 0.1817 0.4945 0.2124 0.148 Uiso 1 1 calc R U . . .
C2 C 0.2720(9) 0.3663(5) 0.2094(5) 0.080(3) Uani 1 1 d . . . . .
C3 C 0.3828(10) 0.3538(6) 0.1517(5) 0.088(3) Uani 1 1 d . . . . .
H3A H 0.4004 0.3926 0.0984 0.106 Uiso 1 1 calc R U . . .
C4 C 0.4653(9) 0.2879(6) 0.1700(4) 0.076(3) Uani 1 1 d . . . . .
C5 C 0.5723(8) 0.2740(6) 0.1032(4) 0.072(3) Uani 1 1 d . . . . .
C6 C 0.6457(9) 0.1929(6) 0.1087(5) 0.091(3) Uani 1 1 d . . . . .
H6A H 0.6351 0.1415 0.154 0.109 Uiso 1 1 calc R U . . .
C7 C 0.7351(10) 0.2026(8) 0.0361(6) 0.115(4) Uani 1 1 d . . . . .
H7A H 0.7947 0.1583 0.0245 0.138 Uiso 1 1 calc R U . . .
C8 C 0.7231(10) 0.2887(9) -0.0176(5) 0.126(5) Uani 1 1 d . . . . .
H8A H 0.7722 0.3115 -0.0708 0.151 Uiso 1 1 calc R U . . .
C9 C 0.6209(10) 0.3356(7) 0.0242(5) 0.103(4) Uani 1 1 d . . . . .
H9A H 0.5919 0.395 0.0037 0.124 Uiso 1 1 calc R U . . .
C10 C 0.7249(17) 0.3924(14) 0.1949(11) 0.169(6) Uani 1 1 d . U . A 1
H10A H 0.6591 0.404 0.2366 0.203 Uiso 1 1 calc R U . A 1
C11 C 0.7691(19) 0.4525(11) 0.1209(15) 0.183(7) Uani 1 1 d . U . A 1
H11A H 0.7372 0.5119 0.1037 0.22 Uiso 1 1 calc R U . A 1
C12 C 0.8702(18) 0.4133(15) 0.0733(14) 0.202(7) Uani 1 1 d . U . A 1
H12A H 0.9156 0.4388 0.0194 0.242 Uiso 1 1 calc R U . A 1
C13 C 0.8854(17) 0.3306(15) 0.1238(16) 0.202(8) Uani 1 1 d . U . A 1
H13A H 0.9496 0.2912 0.1109 0.242 Uiso 1 1 calc R U . A 1
C14 C 0.794(2) 0.3095(13) 0.1985(12) 0.189(7) Uani 1 1 d . U . A 1
H14A H 0.7833 0.2538 0.2402 0.227 Uiso 1 1 calc R U . A 1
C15 C 0.6011(8) 0.2614(6) 0.4848(5) 0.090(3) Uani 1 1 d . . . . .
H15A H 0.608 0.3015 0.5259 0.135 Uiso 1 1 calc R U . . .
H15B H 0.6143 0.1935 0.5045 0.135 Uiso 1 1 calc R U . . .
H15C H 0.657 0.2835 0.4319 0.135 Uiso 1 1 calc R U . . .
C16 C 0.4826(8) 0.2702(5) 0.4726(5) 0.063(2) Uani 1 1 d . . . . .
C17 C 0.4050(9) 0.3314(5) 0.5167(5) 0.069(3) Uani 1 1 d . . . . .
H17A H 0.4281 0.3634 0.5551 0.083 Uiso 1 1 calc R U . . .
C18 C 0.2937(8) 0.3489(4) 0.5077(4) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.2153(8) 0.4180(4) 0.5573(4) 0.049(2) Uani 1 1 d . . . . .
C20 C 0.0992(8) 0.4278(4) 0.5619(4) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.0579 0.3948 0.534 0.07 Uiso 1 1 calc R U . . .
C21 C 0.0546(9) 0.4978(5) 0.6172(4) 0.076(3) Uani 1 1 d . . . . .
H21A H -0.0215 0.5176 0.6327 0.091 Uiso 1 1 calc R U . . .
C22 C 0.1462(10) 0.5313(5) 0.6439(4) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.1406 0.5785 0.6794 0.092 Uiso 1 1 calc R U . . .
C23 C 0.2475(8) 0.4830(4) 0.6090(4) 0.070(3) Uani 1 1 d . . . . .
H23A H 0.32 0.4909 0.6173 0.084 Uiso 1 1 calc R U . . .
C24 C 0.0894(16) 0.3539(8) 0.8065(5) 0.131(6) Uani 1 1 d . . . . .
H24A H 0.0825 0.4016 0.8418 0.157 Uiso 1 1 calc R U . . .
C25 C 0.0002(11) 0.3156(6) 0.7805(5) 0.104(4) Uani 1 1 d . . . . .
H25A H -0.0771 0.3322 0.7963 0.125 Uiso 1 1 calc R U . . .
C26 C 0.0493(12) 0.2465(6) 0.7257(6) 0.094(4) Uani 1 1 d . . . . .
H26A H 0.0105 0.2109 0.6979 0.113 Uiso 1 1 calc R U . . .
C27 C 0.1638(12) 0.2422(7) 0.7216(6) 0.094(4) Uani 1 1 d . . . . .
H27A H 0.2159 0.2014 0.6911 0.113 Uiso 1 1 calc R U . . .
C28 C 0.1908(13) 0.3077(9) 0.7697(7) 0.127(5) Uani 1 1 d . . . . .
H28A H 0.2635 0.3188 0.7764 0.152 Uiso 1 1 calc R U . . .
C29 C 0.5070(8) -0.0911(5) 0.2831(5) 0.091(3) Uani 1 1 d . . . . .
H29A H 0.5071 -0.1278 0.2382 0.136 Uiso 1 1 calc R U . . .
H29B H 0.5809 -0.0591 0.2721 0.136 Uiso 1 1 calc R U . . .
H29C H 0.4914 -0.1355 0.336 0.136 Uiso 1 1 calc R U . . .
C30 C 0.4156(8) -0.0147(5) 0.2878(4) 0.063(2) Uani 1 1 d . . . . .
C31 C 0.3390(8) -0.0154(5) 0.2360(4) 0.072(3) Uani 1 1 d . . . . .
H31A H 0.3544 -0.0592 0.1969 0.086 Uiso 1 1 calc R U . . .
C32 C 0.2407(8) 0.0450(5) 0.2384(4) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.1614(8) 0.0286(5) 0.1882(4) 0.059(2) Uani 1 1 d . . . . .
C34 C 0.0808(9) 0.0960(6) 0.1747(4) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.0686 0.1558 0.1954 0.09 Uiso 1 1 calc R U . . .
C35 C 0.0182(9) 0.0590(6) 0.1234(4) 0.086(3) Uani 1 1 d . . . . .
H35A H -0.0429 0.0895 0.1059 0.103 Uiso 1 1 calc R U . . .
C36 C 0.0647(9) -0.0293(6) 0.1048(4) 0.079(3) Uani 1 1 d . . . . .
H36A H 0.041 -0.0691 0.0716 0.095 Uiso 1 1 calc R U . . .
C37 C 0.1533(8) -0.0500(5) 0.1436(4) 0.068(3) Uani 1 1 d . . . . .
H37A H 0.199 -0.1056 0.1408 0.081 Uiso 1 1 calc R U . . .
C38 C 0.2670(17) 0.2099(9) 0.0108(8) 0.154(8) Uani 1 1 d . . . . .
H38A H 0.2541 0.2679 0.0343 0.184 Uiso 1 1 calc R U . . .
C39 C 0.2086(13) 0.1774(13) -0.0429(8) 0.148(6) Uani 1 1 d . . . . .
H39A H 0.1492 0.2105 -0.0607 0.177 Uiso 1 1 calc R U . . .
C40 C 0.2531(14) 0.0880(11) -0.0654(5) 0.128(6) Uani 1 1 d . . . . .
H40A H 0.2299 0.0508 -0.1007 0.154 Uiso 1 1 calc R U . . .
C41 C 0.3397(11) 0.0651(9) -0.0243(7) 0.114(4) Uani 1 1 d . . . . .
H41A H 0.3848 0.0092 -0.0276 0.136 Uiso 1 1 calc R U . . .
C42 C 0.3473(12) 0.1397(11) 0.0223(6) 0.125(5) Uani 1 1 d . . . . .
H42A H 0.3979 0.1418 0.0556 0.15 Uiso 1 1 calc R U . . .
C43 C 0.0116(8) 0.2167(5) 0.4171(5) 0.062(2) Uani 1 1 d . . . . .
H43A H 0.0363 0.2566 0.3645 0.075 Uiso 1 1 calc R U . . .
C44 C -0.1027(8) 0.2126(6) 0.4575(5) 0.079(3) Uani 1 1 d . . . . .
H44A H -0.1544 0.249 0.4329 0.095 Uiso 1 1 calc R U . . .
C45 C -0.1405(8) 0.1544(6) 0.5343(5) 0.079(3) Uani 1 1 d . . . . .
H45A H -0.2186 0.1492 0.5626 0.095 Uiso 1 1 calc R U . . .
C46 C -0.0623(8) 0.1042(5) 0.5690(5) 0.069(3) Uani 1 1 d . . . . .
H46A H -0.0869 0.0646 0.6217 0.083 Uiso 1 1 calc R U . . .
C47 C 0.1193(8) 0.0044(5) 0.6395(4) 0.079(3) Uani 1 1 d . . . . .
H47A H 0.0438 -0.0032 0.6736 0.094 Uiso 1 1 calc R U . . .
C48 C 0.2098(9) -0.0408(5) 0.6672(5) 0.082(3) Uani 1 1 d . . . . .
H48A H 0.1953 -0.0761 0.7218 0.099 Uiso 1 1 calc R U . . .
C49 C 0.3176(9) -0.0341(5) 0.6161(4) 0.077(3) Uani 1 1 d . . . . .
H49A H 0.3775 -0.0681 0.6325 0.093 Uiso 1 1 calc R U . . .
C50 C 0.3355(8) 0.0241(5) 0.5397(4) 0.068(2) Uani 1 1 d . . . . .
H50A H 0.4106 0.0313 0.5048 0.082 Uiso 1 1 calc R U . . .
C51 C 0.1449(8) 0.0613(4) 0.5596(4) 0.051(2) Uani 1 1 d . . . . .
C52 C 0.0542(7) 0.1116(4) 0.5264(4) 0.0459(19) Uani 1 1 d . . . . .
C53 C 0.4067(12) 0.5536(7) 0.2824(7) 0.156(3) Uiso 0.6 1 d DG U P B 1
H53A H 0.4534 0.4986 0.2817 0.188 Uiso 0.6 1 calc R U P B 1
C54 C 0.3138(13) 0.5598(9) 0.3524(7) 0.156(3) Uiso 0.6 1 d G U P B 1
H54A H 0.2983 0.5089 0.3985 0.188 Uiso 0.6 1 calc R U P B 1
C55 C 0.2440(11) 0.6419(10) 0.3536(7) 0.156(3) Uiso 0.6 1 d G U P B 1
H55A H 0.1819 0.6461 0.4005 0.188 Uiso 0.6 1 calc R U P B 1
C56 C 0.2672(12) 0.7180(9) 0.2848(9) 0.156(3) Uiso 0.6 1 d G U P B 1
H56A H 0.2206 0.773 0.2856 0.188 Uiso 0.6 1 calc R U P B 1
C57 C 0.3602(12) 0.7119(7) 0.2148(7) 0.156(3) Uiso 0.6 1 d DG U P B 1
H57A H 0.3757 0.7627 0.1687 0.188 Uiso 0.6 1 calc R U P B 1
C58 C 0.4299(10) 0.6297(7) 0.2136(6) 0.156(3) Uiso 0.6 1 d G U P B 1
C59 C 0.5155(15) 0.6256(10) 0.1475(10) 0.156(3) Uiso 0.6 1 d D U P B 1
H59A H 0.5557 0.5651 0.1556 0.235 Uiso 0.6 1 calc R U P B 1
H59B H 0.4871 0.6277 0.0985 0.235 Uiso 0.6 1 calc R U P B 1
H59C H 0.5674 0.6809 0.1392 0.235 Uiso 0.6 1 calc R U P B 1
C532 C 0.3069(16) 0.6208(11) 0.3139(9) 0.156(3) Uiso 0.4 1 d G U P C 2
C542 C 0.3165(19) 0.6989(12) 0.2477(11) 0.156(3) Uiso 0.4 1 d DG U P C 2
H54B H 0.2536 0.7386 0.2454 0.188 Uiso 0.4 1 calc R U P C 2
C552 C 0.420(2) 0.7175(13) 0.1849(10) 0.156(3) Uiso 0.4 1 d G U P C 2
H55B H 0.4264 0.7697 0.1406 0.188 Uiso 0.4 1 calc R U P C 2
C562 C 0.5140(17) 0.6580(15) 0.1884(11) 0.156(3) Uiso 0.4 1 d G U P C 2
H56B H 0.5833 0.6705 0.1464 0.188 Uiso 0.4 1 calc R U P C 2
C572 C 0.5044(16) 0.5799(15) 0.2546(12) 0.156(3) Uiso 0.4 1 d G U P C 2
H57B H 0.5673 0.5401 0.2569 0.188 Uiso 0.4 1 calc R U P C 2
C582 C 0.4008(18) 0.5613(12) 0.3174(10) 0.156(3) Uiso 0.4 1 d DG U P C 2
H58A H 0.3944 0.5091 0.3617 0.188 Uiso 0.4 1 calc R U P C 2
C592 C 0.212(2) 0.6029(15) 0.3723(14) 0.156(3) Uiso 0.4 1 d D U P C 2
H59D H 0.2203 0.5469 0.4127 0.235 Uiso 0.4 1 calc R U P C 2
H59E H 0.192 0.6596 0.4004 0.235 Uiso 0.4 1 calc R U P C 2
H59F H 0.1516 0.5889 0.3475 0.235 Uiso 0.4 1 calc R U P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.333(5) . ?
Eu1 O3 2.334(6) . ?
Eu1 O6 2.349(4) . ?
Eu1 O4 2.358(4) . ?
Eu1 O1 2.361(4) . ?
Eu1 O5 2.390(4) . ?
Eu1 N1 2.602(6) . ?
Eu1 N2 2.623(5) . ?
Fe1 C11 1.999(12) . ?
Fe1 C6 2.006(8) . ?
Fe1 C14 2.013(15) . ?
Fe1 C7 2.016(8) . ?
Fe1 C5 2.017(9) . ?
Fe1 C9 2.020(10) . ?
Fe1 C12 2.020(16) . ?
Fe1 C10 2.021(11) . ?
Fe1 C13 2.021(16) . ?
Fe1 C8 2.033(9) . ?
Fe2 C19 2.011(6) . ?
Fe2 C24 2.016(8) . ?
Fe2 C26 2.023(8) . ?
Fe2 C25 2.025(8) . ?
Fe2 C28 2.025(10) . ?
Fe2 C23 2.028(8) . ?
Fe2 C27 2.032(8) . ?
Fe2 C22 2.034(6) . ?
Fe2 C21 2.039(8) . ?
Fe2 C20 2.045(7) . ?
Fe3 C42 1.995(12) . ?
Fe3 C37 2.004(6) . ?
Fe3 C38 2.009(10) . ?
Fe3 C39 2.010(9) . ?
Fe3 C41 2.011(11) . ?
Fe3 C34 2.011(7) . ?
Fe3 C36 2.021(8) . ?
Fe3 C33 2.021(6) . ?
Fe3 C35 2.037(10) . ?
Fe3 C40 2.039(8) . ?
O1 C2 1.239(7) . ?
O2 C4 1.266(8) . ?
O3 C16 1.276(8) . ?
O4 C18 1.254(8) . ?
O5 C30 1.250(7) . ?
O6 C32 1.286(7) . ?
N1 C43 1.339(9) . ?
N1 C52 1.350(7) . ?
N2 C50 1.329(9) . ?
N2 C51 1.331(9) . ?
C1 C2 1.515(10) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 C3 1.441(11) . ?
C3 C4 1.392(11) . ?
C3 H3A 0.93 . ?
C4 C5 1.487(10) . ?
C5 C6 1.413(11) . ?
C5 C9 1.424(10) . ?
C6 C7 1.371(12) . ?
C6 H6A 0.93 . ?
C7 C8 1.392(12) . ?
C7 H7A 0.93 . ?
C8 C9 1.433(13) . ?
C8 H8A 0.93 . ?
C9 H9A 0.93 . ?
C10 C11 1.346(19) . ?
C10 C14 1.40(2) . ?
C10 H10A 0.93 . ?
C11 C12 1.41(2) . ?
C11 H11A 0.93 . ?
C12 C13 1.34(2) . ?
C12 H12A 0.93 . ?
C13 C14 1.41(2) . ?
C13 H13A 0.93 . ?
C14 H14A 0.93 . ?
C15 C16 1.495(10) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 C17 1.378(10) . ?
C17 C18 1.401(10) . ?
C17 H17A 0.93 . ?
C18 C19 1.501(9) . ?
C19 C20 1.385(10) . ?
C19 C23 1.453(9) . ?
C20 C21 1.426(8) . ?
C20 H20A 0.93 . ?
C21 C22 1.405(12) . ?
C21 H21A 0.93 . ?
C22 C23 1.402(11) . ?
C22 H22A 0.93 . ?
C23 H23A 0.93 . ?
C24 C28 1.397(17) . ?
C24 C25 1.400(16) . ?
C24 H24A 0.93 . ?
C25 C26 1.423(11) . ?
C25 H25A 0.93 . ?
C26 C27 1.363(13) . ?
C26 H26A 0.93 . ?
C27 C28 1.386(14) . ?
C27 H27A 0.93 . ?
C28 H28A 0.93 . ?
C29 C30 1.499(10) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 C31 1.423(11) . ?
C31 C32 1.425(10) . ?
C31 H31A 0.93 . ?
C32 C33 1.467(11) . ?
C33 C34 1.365(10) . ?
C33 C37 1.415(9) . ?
C34 C35 1.431(11) . ?
C34 H34A 0.93 . ?
C35 C36 1.367(10) . ?
C35 H35A 0.93 . ?
C36 C37 1.393(11) . ?
C36 H36A 0.93 . ?
C37 H37A 0.93 . ?
C38 C42 1.379(17) . ?
C38 C39 1.402(16) . ?
C38 H38A 0.93 . ?
C39 C40 1.390(15) . ?
C39 H39A 0.93 . ?
C40 C41 1.400(15) . ?
C40 H40A 0.93 . ?
C41 C42 1.391(13) . ?
C41 H41A 0.93 . ?
C42 H42A 0.93 . ?
C43 C44 1.356(10) . ?
C43 H43A 0.93 . ?
C44 C45 1.360(10) . ?
C44 H44A 0.93 . ?
C45 C46 1.354(10) . ?
C45 H45A 0.93 . ?
C46 C52 1.388(10) . ?
C46 H46A 0.93 . ?
C47 C51 1.386(8) . ?
C47 C48 1.393(11) . ?
C47 H47A 0.93 . ?
C48 C49 1.341(11) . ?
C48 H48A 0.93 . ?
C49 C50 1.353(9) . ?
C49 H49A 0.93 . ?
C50 H50A 0.93 . ?
C51 C52 1.467(10) . ?
C53 C54 1.39 . ?
C53 C58 1.39 . ?
C53 H53A 0.93 . ?
C54 C55 1.39 . ?
C54 H54A 0.93 . ?
C55 C56 1.39 . ?
C55 H55A 0.93 . ?
C56 C57 1.39 . ?
C56 H56A 0.93 . ?
C57 C58 1.39 . ?
C57 H57A 0.93 . ?
C58 C59 1.295(15) . ?
C59 H59A 0.96 . ?
C59 H59B 0.96 . ?
C59 H59C 0.96 . ?
C532 C592 1.284(16) . ?
C532 C542 1.39 . ?
C532 C582 1.39 . ?
C542 C552 1.39 . ?
C542 H54B 0.93 . ?
C552 C562 1.39 . ?
C552 H55B 0.93 . ?
C562 C572 1.39 . ?
C562 H56B 0.93 . ?
C572 C582 1.39 . ?
C572 H57B 0.93 . ?
C582 H58A 0.93 . ?
C592 H59D 0.96 . ?
C592 H59E 0.96 . ?
C592 H59F 0.96 . ?

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 Eu1 O3 78.87(19) . . ?
O2 Eu1 O6 86.34(17) . . ?
O3 Eu1 O6 153.51(16) . . ?
O2 Eu1 O4 119.29(16) . . ?
O3 Eu1 O4 72.00(17) . . ?
O6 Eu1 O4 134.43(17) . . ?
O2 Eu1 O1 73.38(17) . . ?
O3 Eu1 O1 118.95(17) . . ?
O6 Eu1 O1 76.59(15) . . ?
O4 Eu1 O1 76.25(14) . . ?
O2 Eu1 O5 75.45(15) . . ?
O3 Eu1 O5 82.36(17) . . ?
O6 Eu1 O5 72.65(16) . . ?
O4 Eu1 O5 146.00(15) . . ?
O1 Eu1 O5 137.07(13) . . ?
O2 Eu1 N1 151.66(19) . . ?
O3 Eu1 N1 127.98(16) . . ?
O6 Eu1 N1 71.83(15) . . ?
O4 Eu1 N1 69.49(15) . . ?
O1 Eu1 N1 83.90(17) . . ?
O5 Eu1 N1 113.17(16) . . ?
O2 Eu1 N2 143.0(2) . . ?
O3 Eu1 N2 78.95(19) . . ?
O6 Eu1 N2 101.20(16) . . ?
O4 Eu1 N2 80.72(14) . . ?
O1 Eu1 N2 143.58(19) . . ?
O5 Eu1 N2 72.59(15) . . ?
N1 Eu1 N2 61.6(2) . . ?
C11 Fe1 C6 158.1(7) . . ?
C11 Fe1 C14 67.6(7) . . ?
C6 Fe1 C14 105.8(6) . . ?
C11 Fe1 C7 161.6(8) . . ?
C6 Fe1 C7 39.9(3) . . ?
C14 Fe1 C7 120.4(6) . . ?
C11 Fe1 C5 123.3(7) . . ?
C6 Fe1 C5 41.1(3) . . ?
C14 Fe1 C5 122.5(7) . . ?
C7 Fe1 C5 68.3(4) . . ?
C11 Fe1 C9 109.6(6) . . ?
C6 Fe1 C9 69.1(4) . . ?
C14 Fe1 C9 160.2(8) . . ?
C7 Fe1 C9 68.7(4) . . ?
C5 Fe1 C9 41.3(3) . . ?
C11 Fe1 C12 41.0(6) . . ?
C6 Fe1 C12 158.5(7) . . ?
C14 Fe1 C12 69.4(8) . . ?
C7 Fe1 C12 123.3(7) . . ?
C5 Fe1 C12 159.0(7) . . ?
C9 Fe1 C12 122.4(7) . . ?
C11 Fe1 C10 39.1(5) . . ?
C6 Fe1 C10 122.4(6) . . ?
C14 Fe1 C10 40.7(6) . . ?
C7 Fe1 C10 156.8(7) . . ?
C5 Fe1 C10 108.3(6) . . ?
C9 Fe1 C10 124.9(6) . . ?
C12 Fe1 C10 68.3(8) . . ?
C11 Fe1 C13 65.0(8) . . ?
C6 Fe1 C13 124.5(7) . . ?
C14 Fe1 C13 40.9(6) . . ?
C7 Fe1 C13 109.1(7) . . ?
C5 Fe1 C13 160.5(8) . . ?
C9 Fe1 C13 157.4(8) . . ?
C12 Fe1 C13 38.7(6) . . ?
C10 Fe1 C13 66.1(8) . . ?
C11 Fe1 C8 126.4(7) . . ?
C6 Fe1 C8 68.0(4) . . ?
C14 Fe1 C8 156.0(8) . . ?
C7 Fe1 C8 40.2(3) . . ?
C5 Fe1 C8 69.0(4) . . ?
C9 Fe1 C8 41.4(4) . . ?
C12 Fe1 C8 107.5(7) . . ?
C10 Fe1 C8 162.0(7) . . ?
C13 Fe1 C8 122.3(8) . . ?
C19 Fe2 C24 159.1(6) . . ?
C19 Fe2 C26 121.8(3) . . ?
C24 Fe2 C26 68.6(4) . . ?
C19 Fe2 C25 158.5(4) . . ?
C24 Fe2 C25 40.5(5) . . ?
C26 Fe2 C25 41.2(3) . . ?
C19 Fe2 C28 123.0(5) . . ?
C24 Fe2 C28 40.4(5) . . ?
C26 Fe2 C28 67.5(5) . . ?
C25 Fe2 C28 67.7(5) . . ?
C19 Fe2 C23 42.2(3) . . ?
C24 Fe2 C23 121.3(5) . . ?
C26 Fe2 C23 157.0(4) . . ?
C25 Fe2 C23 158.6(4) . . ?
C28 Fe2 C23 105.5(5) . . ?
C19 Fe2 C27 108.0(4) . . ?
C24 Fe2 C27 67.5(4) . . ?
C26 Fe2 C27 39.3(4) . . ?
C25 Fe2 C27 67.2(4) . . ?
C28 Fe2 C27 39.9(4) . . ?
C23 Fe2 C27 121.5(5) . . ?
C19 Fe2 C22 68.3(3) . . ?
C24 Fe2 C22 107.4(4) . . ?
C26 Fe2 C22 161.9(5) . . ?
C25 Fe2 C22 124.5(4) . . ?
C28 Fe2 C22 121.7(5) . . ?
C23 Fe2 C22 40.4(3) . . ?
C27 Fe2 C22 157.1(5) . . ?
C19 Fe2 C21 68.1(3) . . ?
C24 Fe2 C21 122.8(5) . . ?
C26 Fe2 C21 125.8(5) . . ?
C25 Fe2 C21 109.3(4) . . ?
C28 Fe2 C21 157.7(5) . . ?
C23 Fe2 C21 68.8(3) . . ?
C27 Fe2 C21 161.2(5) . . ?
C22 Fe2 C21 40.4(3) . . ?
C19 Fe2 C20 39.9(3) . . ?
C24 Fe2 C20 159.4(6) . . ?
C26 Fe2 C20 109.0(4) . . ?
C25 Fe2 C20 124.1(5) . . ?
C28 Fe2 C20 159.3(5) . . ?
C23 Fe2 C20 69.3(3) . . ?
C27 Fe2 C20 124.5(4) . . ?
C22 Fe2 C20 68.2(3) . . ?
C21 Fe2 C20 40.9(2) . . ?
C42 Fe3 C37 122.6(5) . . ?
C42 Fe3 C38 40.3(5) . . ?
C37 Fe3 C38 157.3(6) . . ?
C42 Fe3 C39 67.9(6) . . ?
C37 Fe3 C39 160.7(6) . . ?
C38 Fe3 C39 40.8(5) . . ?
C42 Fe3 C41 40.6(4) . . ?
C37 Fe3 C41 108.9(4) . . ?
C38 Fe3 C41 68.0(5) . . ?
C39 Fe3 C41 67.4(5) . . ?
C42 Fe3 C34 121.9(4) . . ?
C37 Fe3 C34 67.9(3) . . ?
C38 Fe3 C34 106.4(5) . . ?
C39 Fe3 C34 122.7(6) . . ?
C41 Fe3 C34 158.7(5) . . ?
C42 Fe3 C36 159.2(6) . . ?
C37 Fe3 C36 40.5(3) . . ?
C38 Fe3 C36 159.8(7) . . ?
C39 Fe3 C36 124.5(6) . . ?
C41 Fe3 C36 124.2(4) . . ?
C34 Fe3 C36 68.0(3) . . ?
C42 Fe3 C33 106.7(4) . . ?
C37 Fe3 C33 41.2(3) . . ?
C38 Fe3 C33 120.6(5) . . ?
C39 Fe3 C33 156.9(6) . . ?
C41 Fe3 C33 124.1(5) . . ?
C34 Fe3 C33 39.6(3) . . ?
C36 Fe3 C33 68.4(3) . . ?
C42 Fe3 C35 159.4(5) . . ?
C37 Fe3 C35 67.4(3) . . ?
C38 Fe3 C35 123.8(6) . . ?
C39 Fe3 C35 108.7(5) . . ?
C41 Fe3 C35 158.7(5) . . ?
C34 Fe3 C35 41.4(3) . . ?
C36 Fe3 C35 39.4(3) . . ?
C33 Fe3 C35 68.0(3) . . ?
C42 Fe3 C40 68.5(5) . . ?
C37 Fe3 C40 124.7(5) . . ?
C38 Fe3 C40 68.5(5) . . ?
C39 Fe3 C40 40.1(4) . . ?
C41 Fe3 C40 40.4(4) . . ?
C34 Fe3 C40 158.7(6) . . ?
C36 Fe3 C40 109.2(4) . . ?
C33 Fe3 C40 161.0(6) . . ?
C35 Fe3 C40 123.0(5) . . ?
C2 O1 Eu1 135.3(5) . . ?
C4 O2 Eu1 136.4(6) . . ?
C16 O3 Eu1 136.7(5) . . ?
C18 O4 Eu1 137.7(5) . . ?
C30 O5 Eu1 134.2(5) . . ?
C32 O6 Eu1 135.7(5) . . ?
C43 N1 C52 117.4(7) . . ?
C43 N1 Eu1 119.2(4) . . ?
C52 N1 Eu1 123.1(5) . . ?
C50 N2 C51 118.8(6) . . ?
C50 N2 Eu1 119.7(5) . . ?
C51 N2 Eu1 121.4(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.3(8) . . ?
O1 C2 C1 117.7(8) . . ?
C3 C2 C1 117.7(7) . . ?
C4 C3 C2 124.7(7) . . ?
C4 C3 H3A 117.6 . . ?
C2 C3 H3A 117.6 . . ?
O2 C4 C3 124.3(8) . . ?
O2 C4 C5 115.3(9) . . ?
C3 C4 C5 120.3(7) . . ?
C6 C5 C9 107.2(8) . . ?
C6 C5 C4 124.0(7) . . ?
C9 C5 C4 128.8(9) . . ?
C6 C5 Fe1 69.0(6) . . ?
C9 C5 Fe1 69.4(6) . . ?
C4 C5 Fe1 126.7(5) . . ?
C7 C6 C5 108.8(8) . . ?
C7 C6 Fe1 70.4(5) . . ?
C5 C6 Fe1 69.9(5) . . ?
C7 C6 H6A 125.6 . . ?
C5 C6 H6A 125.6 . . ?
Fe1 C6 H6A 125.6 . . ?
C6 C7 C8 109.7(9) . . ?
C6 C7 Fe1 69.7(4) . . ?
C8 C7 Fe1 70.6(5) . . ?
C6 C7 H7A 125.1 . . ?
C8 C7 H7A 125.1 . . ?
Fe1 C7 H7A 126.2 . . ?
C7 C8 C9 107.4(8) . . ?
C7 C8 Fe1 69.2(5) . . ?
C9 C8 Fe1 68.8(5) . . ?
C7 C8 H8A 126.3 . . ?
C9 C8 H8A 126.3 . . ?
Fe1 C8 H8A 127.2 . . ?
C5 C9 C8 106.9(9) . . ?
C5 C9 Fe1 69.3(5) . . ?
C8 C9 Fe1 69.8(6) . . ?
C5 C9 H9A 126.5 . . ?
C8 C9 H9A 126.5 . . ?
Fe1 C9 H9A 126 . . ?
C11 C10 C14 109(2) . . ?
C11 C10 Fe1 69.5(8) . . ?
C14 C10 Fe1 69.4(8) . . ?
C11 C10 H10A 125.7 . . ?
C14 C10 H10A 125.7 . . ?
Fe1 C10 H10A 127 . . ?
C10 C11 C12 111(2) . . ?
C10 C11 Fe1 71.3(8) . . ?
C12 C11 Fe1 70.3(9) . . ?
C10 C11 H11A 124.6 . . ?
C12 C11 H11A 124.6 . . ?
Fe1 C11 H11A 125.3 . . ?
C13 C12 C11 104(2) . . ?
C13 C12 Fe1 70.7(10) . . ?
C11 C12 Fe1 68.7(9) . . ?
C13 C12 H12A 128.2 . . ?
C11 C12 H12A 128.2 . . ?
Fe1 C12 H12A 124.2 . . ?
C12 C13 C14 113(2) . . ?
C12 C13 Fe1 70.6(11) . . ?
C14 C13 Fe1 69.2(11) . . ?
C12 C13 H13A 123.4 . . ?
C14 C13 H13A 123.4 . . ?
Fe1 C13 H13A 128.6 . . ?
C10 C14 C13 103.3(18) . . ?
C10 C14 Fe1 70.0(9) . . ?
C13 C14 Fe1 69.9(10) . . ?
C10 C14 H14A 128.3 . . ?
C13 C14 H14A 128.3 . . ?
Fe1 C14 H14A 123.6 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 125.1(9) . . ?
O3 C16 C15 115.3(8) . . ?
C17 C16 C15 119.6(8) . . ?
C16 C17 C18 124.8(8) . . ?
C16 C17 H17A 117.6 . . ?
C18 C17 H17A 117.6 . . ?
O4 C18 C17 123.5(7) . . ?
O4 C18 C19 115.2(8) . . ?
C17 C18 C19 121.2(7) . . ?
C20 C19 C23 109.5(6) . . ?
C20 C19 C18 124.6(7) . . ?
C23 C19 C18 125.9(8) . . ?
C20 C19 Fe2 71.4(4) . . ?
C23 C19 Fe2 69.6(4) . . ?
C18 C19 Fe2 124.4(4) . . ?
C19 C20 C21 107.6(7) . . ?
C19 C20 Fe2 68.7(4) . . ?
C21 C20 Fe2 69.3(4) . . ?
C19 C20 H20A 126.2 . . ?
C21 C20 H20A 126.2 . . ?
Fe2 C20 H20A 127.3 . . ?
C22 C21 C20 107.7(8) . . ?
C22 C21 Fe2 69.6(5) . . ?
C20 C21 Fe2 69.8(4) . . ?
C22 C21 H21A 126.2 . . ?
C20 C21 H21A 126.2 . . ?
Fe2 C21 H21A 126 . . ?
C23 C22 C21 110.0(6) . . ?
C23 C22 Fe2 69.6(4) . . ?
C21 C22 Fe2 70.0(4) . . ?
C23 C22 H22A 125 . . ?
C21 C22 H22A 125 . . ?
Fe2 C22 H22A 127 . . ?
C22 C23 C19 105.3(8) . . ?
C22 C23 Fe2 70.0(5) . . ?
C19 C23 Fe2 68.3(4) . . ?
C22 C23 H23A 127.3 . . ?
C19 C23 H23A 127.3 . . ?
Fe2 C23 H23A 125.9 . . ?
C28 C24 C25 107.6(11) . . ?
C28 C24 Fe2 70.1(6) . . ?
C25 C24 Fe2 70.1(5) . . ?
C28 C24 H24A 126.2 . . ?
C25 C24 H24A 126.2 . . ?
Fe2 C24 H24A 125.2 . . ?
C24 C25 C26 107.5(12) . . ?
C24 C25 Fe2 69.4(6) . . ?
C26 C25 Fe2 69.4(5) . . ?
C24 C25 H25A 126.3 . . ?
C26 C25 H25A 126.3 . . ?
Fe2 C25 H25A 126.5 . . ?
C27 C26 C25 107.3(11) . . ?
C27 C26 Fe2 70.7(6) . . ?
C25 C26 Fe2 69.5(5) . . ?
C27 C26 H26A 126.4 . . ?
C25 C26 H26A 126.4 . . ?
Fe2 C26 H26A 125.1 . . ?
C26 C27 C28 109.8(11) . . ?
C26 C27 Fe2 70.0(6) . . ?
C28 C27 Fe2 69.8(5) . . ?
C26 C27 H27A 125.1 . . ?
C28 C27 H27A 125.1 . . ?
Fe2 C27 H27A 126.7 . . ?
C27 C28 C24 107.8(14) . . ?
C27 C28 Fe2 70.3(6) . . ?
C24 C28 Fe2 69.4(7) . . ?
C27 C28 H28A 126.1 . . ?
C24 C28 H28A 126.1 . . ?
Fe2 C28 H28A 125.8 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 C31 123.3(7) . . ?
O5 C30 C29 117.9(8) . . ?
C31 C30 C29 118.5(6) . . ?
C30 C31 C32 126.0(6) . . ?
C30 C31 H31A 117 . . ?
C32 C31 H31A 117 . . ?
O6 C32 C31 122.8(8) . . ?
O6 C32 C33 117.0(8) . . ?
C31 C32 C33 120.1(7) . . ?
C34 C33 C37 107.5(8) . . ?
C34 C33 C32 121.9(7) . . ?
C37 C33 C32 130.5(8) . . ?
C34 C33 Fe3 69.8(4) . . ?
C37 C33 Fe3 68.8(3) . . ?
C32 C33 Fe3 124.8(5) . . ?
C33 C34 C35 108.5(7) . . ?
C33 C34 Fe3 70.6(4) . . ?
C35 C34 Fe3 70.3(4) . . ?
C33 C34 H34A 125.8 . . ?
C35 C34 H34A 125.8 . . ?
Fe3 C34 H34A 124.9 . . ?
C36 C35 C34 107.3(9) . . ?
C36 C35 Fe3 69.7(5) . . ?
C34 C35 Fe3 68.3(5) . . ?
C36 C35 H35A 126.3 . . ?
C34 C35 H35A 126.3 . . ?
Fe3 C35 H35A 127.2 . . ?
C35 C36 C37 108.8(7) . . ?
C35 C36 Fe3 71.0(5) . . ?
C37 C36 Fe3 69.1(5) . . ?
C35 C36 H36A 125.6 . . ?
C37 C36 H36A 125.6 . . ?
Fe3 C36 H36A 125.9 . . ?
C36 C37 C33 107.9(7) . . ?
C36 C37 Fe3 70.4(4) . . ?
C33 C37 Fe3 70.1(4) . . ?
C36 C37 H37A 126.1 . . ?
C33 C37 H37A 126.1 . . ?
Fe3 C37 H37A 125.1 . . ?
C42 C38 C39 107.1(14) . . ?
C42 C38 Fe3 69.3(6) . . ?
C39 C38 Fe3 69.6(6) . . ?
C42 C38 H38A 126.5 . . ?
C39 C38 H38A 126.5 . . ?
Fe3 C38 H38A 126.2 . . ?
C40 C39 C38 109.5(15) . . ?
C40 C39 Fe3 71.1(6) . . ?
C38 C39 Fe3 69.6(5) . . ?
C40 C39 H39A 125.3 . . ?
C38 C39 H39A 125.3 . . ?
Fe3 C39 H39A 125.7 . . ?
C39 C40 C41 106.2(12) . . ?
C39 C40 Fe3 68.8(5) . . ?
C41 C40 Fe3 68.7(5) . . ?
C39 C40 H40A 126.9 . . ?
C41 C40 H40A 126.9 . . ?
Fe3 C40 H40A 127.2 . . ?
C42 C41 C40 108.9(12) . . ?
C42 C41 Fe3 69.1(6) . . ?
C40 C41 Fe3 70.9(7) . . ?
C42 C41 H41A 125.6 . . ?
C40 C41 H41A 125.6 . . ?
Fe3 C41 H41A 126 . . ?
C38 C42 C41 108.4(13) . . ?
C38 C42 Fe3 70.4(8) . . ?
C41 C42 Fe3 70.3(7) . . ?
C38 C42 H42A 125.8 . . ?
C41 C42 H42A 125.8 . . ?
Fe3 C42 H42A 125.1 . . ?
N1 C43 C44 123.7(7) . . ?
N1 C43 H43A 118.2 . . ?
C44 C43 H43A 118.2 . . ?
C43 C44 C45 119.0(9) . . ?
C43 C44 H44A 120.5 . . ?
C45 C44 H44A 120.5 . . ?
C46 C45 C44 118.9(9) . . ?
C46 C45 H45A 120.6 . . ?
C44 C45 H45A 120.6 . . ?
C45 C46 C52 120.4(7) . . ?
C45 C46 H46A 119.8 . . ?
C52 C46 H46A 119.8 . . ?
C51 C47 C48 118.2(8) . . ?
C51 C47 H47A 120.9 . . ?
C48 C47 H47A 120.9 . . ?
C49 C48 C47 120.7(7) . . ?
C49 C48 H48A 119.6 . . ?
C47 C48 H48A 119.6 . . ?
C48 C49 C50 117.3(8) . . ?
C48 C49 H49A 121.4 . . ?
C50 C49 H49A 121.4 . . ?
N2 C50 C49 124.4(8) . . ?
N2 C50 H50A 117.8 . . ?
C49 C50 H50A 117.8 . . ?
N2 C51 C47 120.5(8) . . ?
N2 C51 C52 118.3(6) . . ?
C47 C51 C52 121.2(8) . . ?
N1 C52 C46 120.5(7) . . ?
N1 C52 C51 115.3(7) . . ?
C46 C52 C51 124.2(7) . . ?
C54 C53 C58 120 . . ?
C54 C53 H53A 120 . . ?
C58 C53 H53A 120 . . ?
C53 C54 C55 120 . . ?
C53 C54 H54A 120 . . ?
C55 C54 H54A 120 . . ?
C56 C55 C54 120 . . ?
C56 C55 H55A 120 . . ?
C54 C55 H55A 120 . . ?
C55 C56 C57 120 . . ?
C55 C56 H56A 120 . . ?
C57 C56 H56A 120 . . ?
C56 C57 C58 120 . . ?
C56 C57 H57A 120 . . ?
C58 C57 H57A 120 . . ?
C59 C58 C57 118.8(4) . . ?
C59 C58 C53 121.2(4) . . ?
C57 C58 C53 120 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C592 C532 C542 120.5(4) . . ?
C592 C532 C582 119.5(4) . . ?
C542 C532 C582 120 . . ?
C532 C542 C552 120 . . ?
C532 C542 H54B 120 . . ?
C552 C542 H54B 120 . . ?
C562 C552 C542 120 . . ?
C562 C552 H55B 120 . . ?
C542 C552 H55B 120 . . ?
C552 C562 C572 120 . . ?
C552 C562 H56B 120 . . ?
C572 C562 H56B 120 . . ?
C562 C572 C582 120 . . ?
C562 C572 H57B 120 . . ?
C582 C572 H57B 120 . . ?
C572 C582 C532 120 . . ?
C572 C582 H58A 120 . . ?
C532 C582 H58A 120 . . ?
C532 C592 H59D 109.5 . . ?
C532 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C532 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1411747'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2015-03-18T19:37:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H47 Fe3 N2 O6 Tb, C7 H8'
_chemical_formula_sum            'C59 H55 Fe3 N2 O6 Tb'
_chemical_formula_weight         1214.52

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9757(7)
_cell_length_b                   13.2552(8)
_cell_length_c                   16.5953(10)
_cell_angle_alpha                81.265(2)
_cell_angle_beta                 74.033(2)
_cell_angle_gamma                89.479(2)
_cell_volume                     2501.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5608
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      23.2

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1228

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_T_max  0.7455

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_number            31173
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             11031
_reflns_number_gt                7576
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11031
_refine_ls_number_parameters     700
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.115

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.30493(2) 0.19309(2) 0.36849(2) 0.03413(10) Uani 1 1 d . . . . .
Fe1 Fe 0.73656(9) 0.31835(8) 0.09098(7) 0.0631(3) Uani 1 1 d . . . . .
Fe2 Fe 0.12059(8) 0.38852(6) 0.67974(5) 0.0434(2) Uani 1 1 d . . . . .
Fe3 Fe 0.19047(8) 0.08541(8) 0.05917(5) 0.0524(3) Uani 1 1 d . . . . .
O1 O 0.2400(4) 0.3304(3) 0.2865(3) 0.0495(11) Uani 1 1 d . . . . .
O2 O 0.4549(4) 0.2333(4) 0.2445(3) 0.0610(13) Uani 1 1 d . . . . .
O3 O 0.4618(3) 0.2228(3) 0.4192(3) 0.0481(10) Uani 1 1 d . . . . .
O4 O 0.2494(3) 0.3128(3) 0.4594(2) 0.0369(9) Uani 1 1 d . . . . .
O5 O 0.3993(3) 0.0385(3) 0.3454(2) 0.0433(10) Uani 1 1 d . . . . .
O6 O 0.2140(3) 0.1158(3) 0.2855(2) 0.0409(9) Uani 1 1 d . . . . .
N1 N 0.0887(3) 0.1652(3) 0.4512(3) 0.0307(10) Uani 1 1 d . . . . .
N2 N 0.2525(4) 0.0735(4) 0.5126(3) 0.0373(11) Uani 1 1 d . . . . .
C1 C 0.1982(7) 0.4465(6) 0.1788(5) 0.082(3) Uani 1 1 d . . . . .
H1A H 0.2334 0.4734 0.1187 0.123 Uiso 1 1 calc R U . . .
H1B H 0.1228 0.4133 0.1855 0.123 Uiso 1 1 calc R U . . .
H1C H 0.1874 0.5028 0.212 0.123 Uiso 1 1 calc R U . . .
C2 C 0.2777(6) 0.3693(6) 0.2099(4) 0.0589(18) Uani 1 1 d . . . . .
C3 C 0.3826(6) 0.3535(6) 0.1521(5) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.3996 0.3903 0.0961 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4649(6) 0.2851(6) 0.1732(4) 0.0579(18) Uani 1 1 d . . . . .
C5 C 0.5728(5) 0.2673(6) 0.1054(4) 0.0573(18) Uani 1 1 d . . . . .
C6 C 0.6459(6) 0.1845(6) 0.1142(5) 0.069(2) Uani 1 1 d . . . . .
H6A H 0.6362 0.1334 0.1626 0.083 Uiso 1 1 calc R U . . .
C7 C 0.7358(7) 0.1916(7) 0.0382(5) 0.076(2) Uani 1 1 d . . . . .
H7A H 0.7979 0.1461 0.0269 0.092 Uiso 1 1 calc R U . . .
C8 C 0.7192(7) 0.2765(8) -0.0185(5) 0.083(3) Uani 1 1 d . . . . .
H8A H 0.7667 0.2973 -0.0747 0.099 Uiso 1 1 calc R U . . .
C9 C 0.6202(7) 0.3252(7) 0.0224(5) 0.078(2) Uani 1 1 d . . . . .
H9A H 0.5897 0.3858 -0.0006 0.094 Uiso 1 1 calc R U . . .
C10 C 0.7438(17) 0.3816(14) 0.1917(11) 0.109(6) Uani 0.72 1 d D U P A 1
H10A H 0.6849 0.3743 0.2441 0.13 Uiso 0.72 1 calc R U P A 1
C11 C 0.7535(11) 0.4608(10) 0.1200(11) 0.082(4) Uani 0.72 1 d D U P A 1
H11A H 0.705 0.5171 0.115 0.099 Uiso 0.72 1 calc R U P A 1
C12 C 0.8626(12) 0.4315(12) 0.0531(9) 0.098(5) Uani 0.72 1 d D U P A 1
H12A H 0.8944 0.4666 -0.0029 0.117 Uiso 0.72 1 calc R U P A 1
C13 C 0.9050(12) 0.3440(12) 0.0910(12) 0.092(5) Uani 0.72 1 d D U P A 1
H13A H 0.9715 0.3094 0.0643 0.11 Uiso 0.72 1 calc R U P A 1
C14 C 0.8393(13) 0.3162(12) 0.1693(10) 0.081(4) Uani 0.72 1 d D U P A 1
H14A H 0.8538 0.2591 0.2067 0.097 Uiso 0.72 1 calc R U P A 1
C102 C 0.761(4) 0.306(4) 0.210(3) 0.140(12) Uiso 0.28 1 d D U P A 2
H10B H 0.7212 0.2496 0.25 0.167 Uiso 0.28 1 calc R U P A 2
C112 C 0.720(5) 0.408(4) 0.195(4) 0.140(12) Uiso 0.28 1 d D U P A 2
H11B H 0.6606 0.4422 0.2302 0.167 Uiso 0.28 1 calc R U P A 2
C122 C 0.800(6) 0.448(4) 0.103(4) 0.140(12) Uiso 0.28 1 d D U P A 2
H12B H 0.7891 0.5071 0.066 0.167 Uiso 0.28 1 calc R U P A 2
C132 C 0.890(5) 0.379(5) 0.087(4) 0.140(12) Uiso 0.28 1 d D U P A 2
H13B H 0.9524 0.3844 0.0367 0.167 Uiso 0.28 1 calc R U P A 2
C142 C 0.876(5) 0.308(4) 0.153(4) 0.140(12) Uiso 0.28 1 d D U P A 2
H14B H 0.934 0.2618 0.1622 0.167 Uiso 0.28 1 calc R U P A 2
C15 C 0.5971(5) 0.2612(6) 0.4890(5) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.6034 0.3025 0.5318 0.097 Uiso 1 1 calc R U . . .
H15B H 0.6075 0.1892 0.5091 0.097 Uiso 1 1 calc R U . . .
H15C H 0.6573 0.284 0.4359 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4800(5) 0.2731(5) 0.4738(4) 0.0459(15) Uani 1 1 d . . . . .
C17 C 0.4026(5) 0.3356(5) 0.5192(4) 0.0461(15) Uani 1 1 d . . . . .
H17A H 0.426 0.3683 0.5594 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2909(5) 0.3535(4) 0.5092(3) 0.0353(13) Uani 1 1 d . . . . .
C19 C 0.2147(5) 0.4257(4) 0.5573(3) 0.0343(12) Uani 1 1 d . . . . .
C20 C 0.0942(5) 0.4343(4) 0.5632(3) 0.0400(13) Uani 1 1 d . . . . .
H20A H 0.0517 0.3983 0.5353 0.048 Uiso 1 1 calc R U . . .
C21 C 0.0489(6) 0.5061(5) 0.6182(4) 0.0536(17) Uani 1 1 d . . . . .
H21A H -0.0298 0.5256 0.6342 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1390(6) 0.5432(5) 0.6445(4) 0.0508(16) Uani 1 1 d . . . . .
H22A H 0.1324 0.5934 0.6806 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2411(6) 0.4945(4) 0.6091(4) 0.0494(16) Uani 1 1 d . . . . .
H23A H 0.315 0.5052 0.6178 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0837(10) 0.3600(7) 0.8069(5) 0.083(3) Uani 1 1 d . . . . .
H24A H 0.0759 0.4106 0.8427 0.1 Uiso 1 1 calc R U . . .
C25 C -0.0055(8) 0.3190(6) 0.7828(4) 0.071(2) Uani 1 1 d . . . . .
H25A H -0.0851 0.3353 0.7992 0.085 Uiso 1 1 calc R U . . .
C26 C 0.0459(7) 0.2467(5) 0.7281(4) 0.0613(19) Uani 1 1 d . . . . .
H26A H 0.0053 0.2072 0.7013 0.074 Uiso 1 1 calc R U . . .
C27 C 0.1640(7) 0.2438(5) 0.7206(5) 0.0625(19) Uani 1 1 d . . . . .
H27A H 0.2183 0.2021 0.6886 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1882(9) 0.3143(7) 0.7695(5) 0.082(3) Uani 1 1 d . . . . .
H28A H 0.2624 0.3288 0.7762 0.099 Uiso 1 1 calc R U . . .
C29 C 0.5075(6) -0.0926(5) 0.2806(5) 0.0602(19) Uani 1 1 d . . . . .
H29A H 0.5101 -0.1298 0.2334 0.09 Uiso 1 1 calc R U . . .
H29B H 0.5825 -0.0569 0.2707 0.09 Uiso 1 1 calc R U . . .
H29C H 0.4914 -0.1408 0.3337 0.09 Uiso 1 1 calc R U . . .
C30 C 0.4120(5) -0.0152(5) 0.2866(4) 0.0466(15) Uani 1 1 d . . . . .
C31 C 0.3419(5) -0.0112(5) 0.2312(4) 0.0482(15) Uani 1 1 d . . . . .
H31A H 0.3617 -0.0523 0.1875 0.058 Uiso 1 1 calc R U . . .
C32 C 0.2441(5) 0.0497(5) 0.2360(3) 0.0422(14) Uani 1 1 d . . . . .
C33 C 0.1637(5) 0.0351(5) 0.1850(3) 0.0464(15) Uani 1 1 d . . . . .
C34 C 0.0791(5) 0.1064(5) 0.1719(4) 0.0504(16) Uani 1 1 d . . . . .
H34A H 0.0663 0.1691 0.1936 0.06 Uiso 1 1 calc R U . . .
C35 C 0.0170(6) 0.0683(6) 0.1212(4) 0.0615(19) Uani 1 1 d . . . . .
H35A H -0.0454 0.1006 0.1036 0.074 Uiso 1 1 calc R U . . .
C36 C 0.0629(6) -0.0249(6) 0.1012(4) 0.0567(18) Uani 1 1 d . . . . .
H36A H 0.0375 -0.0663 0.0672 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1537(6) -0.0475(5) 0.1402(4) 0.0530(16) Uani 1 1 d . . . . .
H37A H 0.1994 -0.1064 0.1372 0.064 Uiso 1 1 calc R U . . .
C38 C 0.2694(10) 0.2247(8) 0.0067(6) 0.101(3) Uani 1 1 d . . . . .
H38A H 0.2566 0.2855 0.0313 0.122 Uiso 1 1 calc R U . . .
C39 C 0.2094(9) 0.1919(9) -0.0454(5) 0.101(3) Uani 1 1 d . . . . .
H39A H 0.1481 0.2269 -0.0625 0.122 Uiso 1 1 calc R U . . .
C40 C 0.2533(7) 0.0984(8) -0.0692(4) 0.083(3) Uani 1 1 d . . . . .
H40A H 0.2279 0.0599 -0.1051 0.099 Uiso 1 1 calc R U . . .
C41 C 0.3427(7) 0.0729(7) -0.0293(5) 0.078(2) Uani 1 1 d . . . . .
H41A H 0.3878 0.0135 -0.0326 0.094 Uiso 1 1 calc R U . . .
C42 C 0.3518(8) 0.1527(7) 0.0165(5) 0.078(2) Uani 1 1 d . . . . .
H42A H 0.4055 0.1566 0.0488 0.093 Uiso 1 1 calc R U . . .
C43 C 0.0090(5) 0.2118(5) 0.4175(4) 0.0427(14) Uani 1 1 d . . . . .
H43A H 0.0344 0.2497 0.3619 0.051 Uiso 1 1 calc R U . . .
C44 C -0.1074(5) 0.2079(5) 0.4587(4) 0.0532(17) Uani 1 1 d . . . . .
H44A H -0.1609 0.2439 0.433 0.064 Uiso 1 1 calc R U . . .
C45 C -0.1448(5) 0.1509(5) 0.5377(4) 0.0526(17) Uani 1 1 d . . . . .
H45A H -0.2252 0.1457 0.567 0.063 Uiso 1 1 calc R U . . .
C46 C -0.0652(4) 0.1006(5) 0.5750(4) 0.0443(15) Uani 1 1 d . . . . .
H46A H -0.0895 0.0607 0.6299 0.053 Uiso 1 1 calc R U . . .
C47 C 0.1213(5) 0.0047(5) 0.6446(4) 0.0505(16) Uani 1 1 d . . . . .
H47A H 0.044 -0.0024 0.6806 0.061 Uiso 1 1 calc R U . . .
C48 C 0.2101(6) -0.0412(5) 0.6722(4) 0.0598(19) Uani 1 1 d . . . . .
H48A H 0.195 -0.0781 0.728 0.072 Uiso 1 1 calc R U . . .
C49 C 0.3205(5) -0.0334(5) 0.6188(4) 0.0494(16) Uani 1 1 d . . . . .
H49A H 0.3828 -0.0672 0.6354 0.059 Uiso 1 1 calc R U . . .
C50 C 0.3380(5) 0.0256(5) 0.5396(4) 0.0465(15) Uani 1 1 d . . . . .
H50A H 0.4145 0.0326 0.5025 0.056 Uiso 1 1 calc R U . . .
C51 C 0.1442(4) 0.0615(4) 0.5641(3) 0.0342(12) Uani 1 1 d . . . . .
C52 C 0.0529(4) 0.1106(4) 0.5288(3) 0.0315(12) Uani 1 1 d . . . . .
C53 C 0.413(2) 0.5711(17) 0.2931(15) 0.063(6) Uani 0.47 1 d D U P B 1
C54 C 0.3005(12) 0.5788(13) 0.3424(11) 0.054(4) Uani 0.47 1 d D U P B 1
H54A H 0.2694 0.5253 0.388 0.064 Uiso 0.47 1 calc R U P B 1
C55 C 0.2318(12) 0.6580(11) 0.3296(10) 0.053(4) Uani 0.47 1 d D U P B 1
H55A H 0.1576 0.664 0.3678 0.063 Uiso 0.47 1 calc R U P B 1
C56 C 0.273(2) 0.726(2) 0.2617(14) 0.087(7) Uani 0.47 1 d D U P B 1
H56A H 0.23 0.7857 0.2555 0.104 Uiso 0.47 1 calc R U P B 1
C57 C 0.371(2) 0.7184(16) 0.2006(14) 0.069(6) Uani 0.47 1 d D U P B 1
H57A H 0.3912 0.7657 0.1494 0.083 Uiso 0.47 1 calc R U P B 1
C58 C 0.4383(13) 0.6405(13) 0.2155(10) 0.055(4) Uani 0.47 1 d D U P B 1
H58A H 0.5063 0.6311 0.172 0.066 Uiso 0.47 1 calc R U P B 1
C59 C 0.4897(17) 0.4891(15) 0.3027(14) 0.105(7) Uani 0.47 1 d D U P B 1
H59A H 0.5642 0.5035 0.2593 0.158 Uiso 0.47 1 calc R U P B 1
H59B H 0.5024 0.4824 0.3591 0.158 Uiso 0.47 1 calc R U P B 1
H59C H 0.4546 0.4253 0.2963 0.158 Uiso 0.47 1 calc R U P B 1
C532 C 0.312(3) 0.624(3) 0.310(2) 0.110(6) Uiso 0.3 1 d D U P C 2
C542 C 0.323(3) 0.694(3) 0.236(2) 0.110(6) Uiso 0.3 1 d D U P C 2
H54B H 0.2571 0.7292 0.2276 0.132 Uiso 0.3 1 calc R U P C 2
C552 C 0.425(3) 0.712(3) 0.176(2) 0.110(6) Uiso 0.3 1 d D U P C 2
H55B H 0.4363 0.7697 0.1318 0.132 Uiso 0.3 1 calc R U P C 2
C562 C 0.507(3) 0.649(3) 0.180(2) 0.110(6) Uiso 0.3 1 d D U P C 2
H56B H 0.5812 0.6653 0.1403 0.132 Uiso 0.3 1 calc R U P C 2
C572 C 0.497(3) 0.561(3) 0.235(2) 0.110(6) Uiso 0.3 1 d D U P C 2
H57B H 0.5527 0.5101 0.2269 0.132 Uiso 0.3 1 calc R U P C 2
C582 C 0.401(4) 0.552(4) 0.301(3) 0.110(6) Uiso 0.3 1 d D U P C 2
H58B H 0.3926 0.4946 0.3448 0.132 Uiso 0.3 1 calc R U P C 2
C592 C 0.208(3) 0.610(3) 0.377(2) 0.110(6) Uiso 0.3 1 d D U P C 2
H59D H 0.2178 0.5579 0.4229 0.165 Uiso 0.3 1 calc R U P C 2
H59E H 0.1895 0.6751 0.3993 0.165 Uiso 0.3 1 calc R U P C 2
H59F H 0.1435 0.5894 0.3568 0.165 Uiso 0.3 1 calc R U P C 2
C533 C 0.420(4) 0.620(3) 0.199(3) 0.101(8) Uiso 0.23 1 d D U P D 3
C543 C 0.387(4) 0.542(3) 0.269(2) 0.101(8) Uiso 0.23 1 d D U P D 3
H54C H 0.393 0.4721 0.2625 0.121 Uiso 0.23 1 calc R U P D 3
C553 C 0.348(5) 0.569(4) 0.348(2) 0.101(8) Uiso 0.23 1 d D U P D 3
H55C H 0.3741 0.5399 0.3949 0.121 Uiso 0.23 1 calc R U P D 3
C563 C 0.270(4) 0.639(4) 0.350(3) 0.101(8) Uiso 0.23 1 d D U P D 3
H56C H 0.2093 0.6384 0.4013 0.121 Uiso 0.23 1 calc R U P D 3
C573 C 0.273(5) 0.713(5) 0.284(3) 0.101(8) Uiso 0.23 1 d D U P D 3
H57C H 0.2121 0.7591 0.2816 0.121 Uiso 0.23 1 calc R U P D 3
C583 C 0.374(6) 0.714(3) 0.222(3) 0.101(8) Uiso 0.23 1 d D U P D 3
H58C H 0.4131 0.777 0.1937 0.121 Uiso 0.23 1 calc R U P D 3
C593 C 0.528(3) 0.616(3) 0.135(2) 0.101(8) Uiso 0.23 1 d D U P D 3
H59G H 0.5431 0.5442 0.1298 0.151 Uiso 0.23 1 d R U P D 3
H59H H 0.592 0.646 0.1511 0.151 Uiso 0.23 1 d R U P D 3
H59I H 0.5218 0.6534 0.0812 0.151 Uiso 0.23 1 d R U P D 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O3 2.318(4) . ?
Tb1 O4 2.322(4) . ?
Tb1 O2 2.323(4) . ?
Tb1 O6 2.325(4) . ?
Tb1 O1 2.361(4) . ?
Tb1 O5 2.363(4) . ?
Tb1 N1 2.575(4) . ?
Tb1 N2 2.582(4) . ?
Fe1 C122 1.95(7) . ?
Fe1 C132 2.00(8) . ?
Fe1 C10 2.002(15) . ?
Fe1 C7 2.011(8) . ?
Fe1 C14 2.018(15) . ?
Fe1 C6 2.018(8) . ?
Fe1 C5 2.019(6) . ?
Fe1 C9 2.021(8) . ?
Fe1 C12 2.039(11) . ?
Fe1 C8 2.042(8) . ?
Fe1 C11 2.043(13) . ?
Fe1 C13 2.049(16) . ?
Fe2 C23 2.009(6) . ?
Fe2 C24 2.010(7) . ?
Fe2 C28 2.012(7) . ?
Fe2 C19 2.021(5) . ?
Fe2 C26 2.039(7) . ?
Fe2 C22 2.042(6) . ?
Fe2 C25 2.045(7) . ?
Fe2 C20 2.045(6) . ?
Fe2 C21 2.046(6) . ?
Fe2 C27 2.048(7) . ?
Fe3 C37 2.018(6) . ?
Fe3 C41 2.025(7) . ?
Fe3 C39 2.025(8) . ?
Fe3 C36 2.026(7) . ?
Fe3 C42 2.029(8) . ?
Fe3 C33 2.029(6) . ?
Fe3 C34 2.034(6) . ?
Fe3 C40 2.035(7) . ?
Fe3 C38 2.038(9) . ?
Fe3 C35 2.046(7) . ?
O1 C2 1.254(8) . ?
O2 C4 1.250(8) . ?
O3 C16 1.270(7) . ?
O4 C18 1.260(6) . ?
O5 C30 1.268(7) . ?
O6 C32 1.273(7) . ?
N1 C43 1.336(6) . ?
N1 C52 1.336(6) . ?
N2 C51 1.337(6) . ?
N2 C50 1.345(7) . ?
C1 C2 1.521(9) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C3 1.392(9) . ?
C3 C4 1.411(10) . ?
C3 H3A 0.95 . ?
C4 C5 1.506(9) . ?
C5 C6 1.414(10) . ?
C5 C9 1.437(10) . ?
C6 C7 1.406(10) . ?
C6 H6A 0.95 . ?
C7 C8 1.403(11) . ?
C7 H7A 0.95 . ?
C8 C9 1.400(11) . ?
C8 H8A 0.95 . ?
C9 H9A 0.95 . ?
C10 C14 1.43(2) . ?
C10 C11 1.44(2) . ?
C10 H10A 0.95 . ?
C11 C12 1.55(2) . ?
C11 H11A 0.95 . ?
C12 C13 1.393(18) . ?
C12 H12A 0.95 . ?
C13 C14 1.320(16) . ?
C13 H13A 0.95 . ?
C14 H14A 0.95 . ?
C102 C142 1.43(3) . ?
C102 C112 1.45(3) . ?
C102 H10B 0.95 . ?
C112 C122 1.57(3) . ?
C112 H11B 0.95 . ?
C122 C132 1.40(2) . ?
C122 H12B 0.95 . ?
C132 C142 1.31(2) . ?
C132 H13B 0.95 . ?
C142 H14B 0.95 . ?
C15 C16 1.494(8) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.380(8) . ?
C17 C18 1.407(7) . ?
C17 H17A 0.95 . ?
C18 C19 1.484(8) . ?
C19 C20 1.423(7) . ?
C19 C23 1.436(8) . ?
C20 C21 1.420(8) . ?
C20 H20A 0.95 . ?
C21 C22 1.390(9) . ?
C21 H21A 0.95 . ?
C22 C23 1.401(9) . ?
C22 H22A 0.95 . ?
C23 H23A 0.95 . ?
C24 C25 1.381(11) . ?
C24 C28 1.411(12) . ?
C24 H24A 0.95 . ?
C25 C26 1.437(10) . ?
C25 H25A 0.95 . ?
C26 C27 1.387(10) . ?
C26 H26A 0.95 . ?
C27 C28 1.408(11) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?
C29 C30 1.521(8) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.401(8) . ?
C31 C32 1.408(8) . ?
C31 H31A 0.95 . ?
C32 C33 1.478(8) . ?
C33 C34 1.417(8) . ?
C33 C37 1.436(9) . ?
C34 C35 1.414(9) . ?
C34 H34A 0.95 . ?
C35 C36 1.396(10) . ?
C35 H35A 0.95 . ?
C36 C37 1.419(9) . ?
C36 H36A 0.95 . ?
C37 H37A 0.95 . ?
C38 C39 1.383(13) . ?
C38 C42 1.391(13) . ?
C38 H38A 0.95 . ?
C39 C40 1.412(13) . ?
C39 H39A 0.95 . ?
C40 C41 1.419(11) . ?
C40 H40A 0.95 . ?
C41 C42 1.415(11) . ?
C41 H41A 0.95 . ?
C42 H42A 0.95 . ?
C43 C44 1.372(8) . ?
C43 H43A 0.95 . ?
C44 C45 1.369(9) . ?
C44 H44A 0.95 . ?
C45 C46 1.388(8) . ?
C45 H45A 0.95 . ?
C46 C52 1.407(7) . ?
C46 H46A 0.95 . ?
C47 C48 1.372(8) . ?
C47 C51 1.387(8) . ?
C47 H47A 0.95 . ?
C48 C49 1.369(9) . ?
C48 H48A 0.95 . ?
C49 C50 1.386(8) . ?
C49 H49A 0.95 . ?
C50 H50A 0.95 . ?
C51 C52 1.478(7) . ?
C53 C54 1.39(2) . ?
C53 C58 1.42(2) . ?
C53 C59 1.43(2) . ?
C54 C55 1.355(19) . ?
C54 H54A 0.95 . ?
C55 C56 1.31(2) . ?
C55 H55A 0.95 . ?
C56 C57 1.33(2) . ?
C56 H56A 0.95 . ?
C57 C58 1.34(2) . ?
C57 H57A 0.95 . ?
C58 H58A 0.95 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C532 C542 1.40(3) . ?
C532 C582 1.41(3) . ?
C532 C592 1.43(3) . ?
C542 C552 1.34(2) . ?
C542 H54B 0.95 . ?
C552 C562 1.30(3) . ?
C552 H55B 0.95 . ?
C562 C572 1.34(3) . ?
C562 H56B 0.95 . ?
C572 C582 1.35(3) . ?
C572 H57B 0.95 . ?
C582 H58B 0.95 . ?
C592 H59D 0.98 . ?
C592 H59E 0.98 . ?
C592 H59F 0.98 . ?
C533 C543 1.41(3) . ?
C533 C583 1.43(3) . ?
C533 C593 1.43(3) . ?
C543 C553 1.35(3) . ?
C543 H54C 0.95 . ?
C553 C563 1.31(3) . ?
C553 H55C 0.95 . ?
C563 C573 1.35(3) . ?
C563 H56C 0.95 . ?
C573 C583 1.35(3) . ?
C573 H57C 0.95 . ?
C583 H58C 0.95 . ?
C593 H59G 0.9799 . ?
C593 H59H 0.9801 . ?
C593 H59I 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O4 72.86(13) . . ?
O3 Tb1 O2 77.50(16) . . ?
O4 Tb1 O2 119.82(16) . . ?
O3 Tb1 O6 153.05(14) . . ?
O4 Tb1 O6 134.07(12) . . ?
O2 Tb1 O6 85.17(16) . . ?
O3 Tb1 O1 118.29(15) . . ?
O4 Tb1 O1 75.80(14) . . ?
O2 Tb1 O1 74.23(15) . . ?
O6 Tb1 O1 75.46(14) . . ?
O3 Tb1 O5 82.21(14) . . ?
O4 Tb1 O5 146.53(13) . . ?
O2 Tb1 O5 74.38(15) . . ?
O6 Tb1 O5 73.26(13) . . ?
O1 Tb1 O5 136.96(14) . . ?
O3 Tb1 N1 128.61(14) . . ?
O4 Tb1 N1 69.53(13) . . ?
O2 Tb1 N1 152.78(16) . . ?
O6 Tb1 N1 72.81(13) . . ?
O1 Tb1 N1 84.69(14) . . ?
O5 Tb1 N1 112.78(13) . . ?
O3 Tb1 N2 78.34(14) . . ?
O4 Tb1 N2 80.14(14) . . ?
O2 Tb1 N2 141.58(15) . . ?
O6 Tb1 N2 104.30(14) . . ?
O1 Tb1 N2 144.10(14) . . ?
O5 Tb1 N2 73.10(14) . . ?
N1 Tb1 N2 61.91(13) . . ?
C122 Fe1 C132 41.6(13) . . ?
C122 Fe1 C7 155(2) . . ?
C132 Fe1 C7 118.0(18) . . ?
C10 Fe1 C7 148.7(7) . . ?
C10 Fe1 C14 41.6(6) . . ?
C7 Fe1 C14 115.6(5) . . ?
C122 Fe1 C6 163.2(19) . . ?
C132 Fe1 C6 142.9(19) . . ?
C10 Fe1 C6 117.1(6) . . ?
C7 Fe1 C6 40.8(3) . . ?
C14 Fe1 C6 110.3(5) . . ?
C122 Fe1 C5 132.5(19) . . ?
C132 Fe1 C5 173.1(18) . . ?
C10 Fe1 C5 110.1(6) . . ?
C7 Fe1 C5 68.7(3) . . ?
C14 Fe1 C5 134.3(5) . . ?
C6 Fe1 C5 41.0(3) . . ?
C122 Fe1 C9 116.6(16) . . ?
C132 Fe1 C9 140.6(17) . . ?
C10 Fe1 C9 132.7(6) . . ?
C7 Fe1 C9 68.4(4) . . ?
C14 Fe1 C9 174.0(5) . . ?
C6 Fe1 C9 69.4(4) . . ?
C5 Fe1 C9 41.7(3) . . ?
C10 Fe1 C12 71.0(7) . . ?
C7 Fe1 C12 126.0(5) . . ?
C14 Fe1 C12 66.5(6) . . ?
C6 Fe1 C12 165.1(6) . . ?
C5 Fe1 C12 151.1(5) . . ?
C9 Fe1 C12 115.4(5) . . ?
C122 Fe1 C8 126.6(17) . . ?
C132 Fe1 C8 117.2(17) . . ?
C10 Fe1 C8 170.5(7) . . ?
C7 Fe1 C8 40.5(3) . . ?
C14 Fe1 C8 145.6(5) . . ?
C6 Fe1 C8 68.7(3) . . ?
C5 Fe1 C8 68.8(3) . . ?
C9 Fe1 C8 40.3(3) . . ?
C12 Fe1 C8 105.2(5) . . ?
C10 Fe1 C11 41.7(6) . . ?
C7 Fe1 C11 168.4(6) . . ?
C14 Fe1 C11 69.4(5) . . ?
C6 Fe1 C11 149.4(5) . . ?
C5 Fe1 C11 116.2(4) . . ?
C9 Fe1 C11 107.6(5) . . ?
C12 Fe1 C11 44.8(6) . . ?
C8 Fe1 C11 129.6(6) . . ?
C10 Fe1 C13 68.7(7) . . ?
C7 Fe1 C13 106.3(6) . . ?
C14 Fe1 C13 37.9(5) . . ?
C6 Fe1 C13 128.9(5) . . ?
C5 Fe1 C13 168.9(5) . . ?
C9 Fe1 C13 147.0(5) . . ?
C12 Fe1 C13 39.9(5) . . ?
C8 Fe1 C13 114.3(6) . . ?
C11 Fe1 C13 70.8(6) . . ?
C23 Fe2 C24 122.3(3) . . ?
C23 Fe2 C28 106.4(3) . . ?
C24 Fe2 C28 41.1(3) . . ?
C23 Fe2 C19 41.7(2) . . ?
C24 Fe2 C19 159.3(4) . . ?
C28 Fe2 C19 122.4(3) . . ?
C23 Fe2 C26 158.0(3) . . ?
C24 Fe2 C26 67.8(3) . . ?
C28 Fe2 C26 67.3(3) . . ?
C19 Fe2 C26 122.3(3) . . ?
C23 Fe2 C22 40.4(2) . . ?
C24 Fe2 C22 107.4(3) . . ?
C28 Fe2 C22 122.1(3) . . ?
C19 Fe2 C22 68.9(2) . . ?
C26 Fe2 C22 160.9(3) . . ?
C23 Fe2 C25 158.2(3) . . ?
C24 Fe2 C25 39.8(3) . . ?
C28 Fe2 C25 68.1(4) . . ?
C19 Fe2 C25 159.1(3) . . ?
C26 Fe2 C25 41.2(3) . . ?
C22 Fe2 C25 123.3(3) . . ?
C23 Fe2 C20 68.9(2) . . ?
C24 Fe2 C20 158.1(4) . . ?
C28 Fe2 C20 159.8(3) . . ?
C19 Fe2 C20 41.0(2) . . ?
C26 Fe2 C20 109.3(3) . . ?
C22 Fe2 C20 67.8(2) . . ?
C25 Fe2 C20 123.6(3) . . ?
C23 Fe2 C21 68.1(3) . . ?
C24 Fe2 C21 122.1(3) . . ?
C28 Fe2 C21 157.6(3) . . ?
C19 Fe2 C21 68.8(2) . . ?
C26 Fe2 C21 125.8(3) . . ?
C22 Fe2 C21 39.8(3) . . ?
C25 Fe2 C21 108.6(3) . . ?
C20 Fe2 C21 40.6(2) . . ?
C23 Fe2 C27 121.9(3) . . ?
C24 Fe2 C27 68.6(3) . . ?
C28 Fe2 C27 40.6(3) . . ?
C19 Fe2 C27 106.8(3) . . ?
C26 Fe2 C27 39.7(3) . . ?
C22 Fe2 C27 157.8(3) . . ?
C25 Fe2 C27 68.5(3) . . ?
C20 Fe2 C27 124.0(3) . . ?
C21 Fe2 C27 160.8(3) . . ?
C37 Fe3 C41 108.6(3) . . ?
C37 Fe3 C39 161.8(4) . . ?
C41 Fe3 C39 68.3(4) . . ?
C37 Fe3 C36 41.1(3) . . ?
C41 Fe3 C36 124.3(3) . . ?
C39 Fe3 C36 124.7(4) . . ?
C37 Fe3 C42 123.1(3) . . ?
C41 Fe3 C42 40.8(3) . . ?
C39 Fe3 C42 67.1(4) . . ?
C36 Fe3 C42 160.3(4) . . ?
C37 Fe3 C33 41.5(3) . . ?
C41 Fe3 C33 123.6(3) . . ?
C39 Fe3 C33 155.4(4) . . ?
C36 Fe3 C33 69.2(3) . . ?
C42 Fe3 C33 106.7(3) . . ?
C37 Fe3 C34 69.0(3) . . ?
C41 Fe3 C34 159.2(3) . . ?
C39 Fe3 C34 120.5(4) . . ?
C36 Fe3 C34 68.3(3) . . ?
C42 Fe3 C34 121.9(3) . . ?
C33 Fe3 C34 40.8(2) . . ?
C37 Fe3 C40 125.2(4) . . ?
C41 Fe3 C40 40.9(3) . . ?
C39 Fe3 C40 40.7(4) . . ?
C36 Fe3 C40 109.4(3) . . ?
C42 Fe3 C40 68.1(3) . . ?
C33 Fe3 C40 161.5(4) . . ?
C34 Fe3 C40 157.1(3) . . ?
C37 Fe3 C38 157.4(4) . . ?
C41 Fe3 C38 68.4(4) . . ?
C39 Fe3 C38 39.8(4) . . ?
C36 Fe3 C38 159.0(4) . . ?
C42 Fe3 C38 40.0(4) . . ?
C33 Fe3 C38 120.1(3) . . ?
C34 Fe3 C38 105.4(4) . . ?
C40 Fe3 C38 68.1(4) . . ?
C37 Fe3 C35 68.4(3) . . ?
C41 Fe3 C35 159.5(3) . . ?
C39 Fe3 C35 107.8(4) . . ?
C36 Fe3 C35 40.1(3) . . ?
C42 Fe3 C35 158.0(4) . . ?
C33 Fe3 C35 68.5(2) . . ?
C34 Fe3 C35 40.5(3) . . ?
C40 Fe3 C35 123.0(3) . . ?
C38 Fe3 C35 122.4(4) . . ?
C2 O1 Tb1 131.6(4) . . ?
C4 O2 Tb1 135.3(4) . . ?
C16 O3 Tb1 135.7(4) . . ?
C18 O4 Tb1 137.4(3) . . ?
C30 O5 Tb1 132.4(4) . . ?
C32 O6 Tb1 134.2(4) . . ?
C43 N1 C52 118.2(4) . . ?
C43 N1 Tb1 118.9(4) . . ?
C52 N1 Tb1 122.8(3) . . ?
C51 N2 C50 118.2(5) . . ?
C51 N2 Tb1 122.7(3) . . ?
C50 N2 Tb1 119.0(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 128.7(7) . . ?
O1 C2 C1 114.3(6) . . ?
C3 C2 C1 117.0(7) . . ?
C2 C3 C4 122.7(7) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
O2 C4 C3 125.5(6) . . ?
O2 C4 C5 115.1(6) . . ?
C3 C4 C5 119.3(6) . . ?
C6 C5 C9 107.5(6) . . ?
C6 C5 C4 123.5(7) . . ?
C9 C5 C4 129.0(7) . . ?
C6 C5 Fe1 69.5(4) . . ?
C9 C5 Fe1 69.3(4) . . ?
C4 C5 Fe1 127.4(5) . . ?
C7 C6 C5 107.4(7) . . ?
C7 C6 Fe1 69.3(4) . . ?
C5 C6 Fe1 69.5(4) . . ?
C7 C6 H6A 126.3 . . ?
C5 C6 H6A 126.3 . . ?
Fe1 C6 H6A 126.4 . . ?
C8 C7 C6 109.3(7) . . ?
C8 C7 Fe1 71.0(5) . . ?
C6 C7 Fe1 69.9(4) . . ?
C8 C7 H7A 125.3 . . ?
C6 C7 H7A 125.3 . . ?
Fe1 C7 H7A 125.4 . . ?
C9 C8 C7 107.9(7) . . ?
C9 C8 Fe1 69.1(5) . . ?
C7 C8 Fe1 68.6(5) . . ?
C9 C8 H8A 126 . . ?
C7 C8 H8A 126 . . ?
Fe1 C8 H8A 127.9 . . ?
C8 C9 C5 107.9(8) . . ?
C8 C9 Fe1 70.6(5) . . ?
C5 C9 Fe1 69.1(4) . . ?
C8 C9 H9A 126.1 . . ?
C5 C9 H9A 126.1 . . ?
Fe1 C9 H9A 125.8 . . ?
C14 C10 C11 107.4(15) . . ?
C14 C10 Fe1 69.8(9) . . ?
C11 C10 Fe1 70.7(9) . . ?
C14 C10 H10A 126.3 . . ?
C11 C10 H10A 126.3 . . ?
Fe1 C10 H10A 124.9 . . ?
C10 C11 C12 103.1(13) . . ?
C10 C11 Fe1 67.6(8) . . ?
C12 C11 Fe1 67.5(7) . . ?
C10 C11 H11A 128.5 . . ?
C12 C11 H11A 128.4 . . ?
Fe1 C11 H11A 127.9 . . ?
C13 C12 C11 106.9(12) . . ?
C13 C12 Fe1 70.5(7) . . ?
C11 C12 Fe1 67.8(6) . . ?
C13 C12 H12A 126.6 . . ?
C11 C12 H12A 126.6 . . ?
Fe1 C12 H12A 126.8 . . ?
C14 C13 C12 110.1(14) . . ?
C14 C13 Fe1 69.8(9) . . ?
C12 C13 Fe1 69.7(7) . . ?
C14 C13 H13A 124.9 . . ?
C12 C13 H13A 124.9 . . ?
Fe1 C13 H13A 127.2 . . ?
C13 C14 C10 112.5(14) . . ?
C13 C14 Fe1 72.3(9) . . ?
C10 C14 Fe1 68.6(8) . . ?
C13 C14 H14A 123.8 . . ?
C10 C14 H14A 123.8 . . ?
Fe1 C14 H14A 127 . . ?
C142 C102 C112 105(3) . . ?
C142 C102 Fe1 75(3) . . ?
C112 C102 Fe1 75(3) . . ?
C142 C102 H10B 127.4 . . ?
C112 C102 H10B 127.4 . . ?
Fe1 C102 H10B 115.2 . . ?
C102 C112 C122 102(2) . . ?
C102 C112 Fe1 65(3) . . ?
C122 C112 Fe1 59(3) . . ?
C102 C112 H11B 129.2 . . ?
C122 C112 H11B 129.2 . . ?
Fe1 C112 H11B 137.4 . . ?
C132 C122 C112 106(2) . . ?
C132 C122 Fe1 71(4) . . ?
C112 C122 Fe1 77(3) . . ?
C132 C122 H12B 126.8 . . ?
C112 C122 H12B 126.8 . . ?
Fe1 C122 H12B 117.4 . . ?
C142 C132 C122 109(2) . . ?
C142 C132 Fe1 79(4) . . ?
C122 C132 Fe1 67(4) . . ?
C142 C132 H13B 125.4 . . ?
C122 C132 H13B 125.4 . . ?
Fe1 C132 H13B 119.6 . . ?
C132 C142 C102 112(2) . . ?
C132 C142 Fe1 64(4) . . ?
C102 C142 Fe1 66(3) . . ?
C132 C142 H14B 123.8 . . ?
C102 C142 H14B 123.8 . . ?
Fe1 C142 H14B 139 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 126.2(5) . . ?
O3 C16 C15 115.1(6) . . ?
C17 C16 C15 118.7(6) . . ?
C16 C17 C18 123.5(6) . . ?
C16 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
O4 C18 C17 124.0(5) . . ?
O4 C18 C19 115.7(5) . . ?
C17 C18 C19 120.3(5) . . ?
C20 C19 C23 106.6(5) . . ?
C20 C19 C18 123.8(5) . . ?
C23 C19 C18 129.5(5) . . ?
C20 C19 Fe2 70.4(3) . . ?
C23 C19 Fe2 68.7(3) . . ?
C18 C19 Fe2 123.4(4) . . ?
C21 C20 C19 107.9(5) . . ?
C21 C20 Fe2 69.7(3) . . ?
C19 C20 Fe2 68.6(3) . . ?
C21 C20 H20A 126.1 . . ?
C19 C20 H20A 126.1 . . ?
Fe2 C20 H20A 127.2 . . ?
C22 C21 C20 108.5(6) . . ?
C22 C21 Fe2 70.0(4) . . ?
C20 C21 Fe2 69.7(3) . . ?
C22 C21 H21A 125.8 . . ?
C20 C21 H21A 125.8 . . ?
Fe2 C21 H21A 126.2 . . ?
C21 C22 C23 108.9(6) . . ?
C21 C22 Fe2 70.3(4) . . ?
C23 C22 Fe2 68.5(3) . . ?
C21 C22 H22A 125.6 . . ?
C23 C22 H22A 125.6 . . ?
Fe2 C22 H22A 127.2 . . ?
C22 C23 C19 108.1(6) . . ?
C22 C23 Fe2 71.0(4) . . ?
C19 C23 Fe2 69.6(3) . . ?
C22 C23 H23A 125.9 . . ?
C19 C23 H23A 125.9 . . ?
Fe2 C23 H23A 125.1 . . ?
C25 C24 C28 108.8(8) . . ?
C25 C24 Fe2 71.4(4) . . ?
C28 C24 Fe2 69.6(4) . . ?
C25 C24 H24A 125.6 . . ?
C28 C24 H24A 125.6 . . ?
Fe2 C24 H24A 125 . . ?
C24 C25 C26 106.5(8) . . ?
C24 C25 Fe2 68.7(4) . . ?
C26 C25 Fe2 69.2(4) . . ?
C24 C25 H25A 126.7 . . ?
C26 C25 H25A 126.7 . . ?
Fe2 C25 H25A 126.9 . . ?
C27 C26 C25 109.2(7) . . ?
C27 C26 Fe2 70.5(4) . . ?
C25 C26 Fe2 69.6(4) . . ?
C27 C26 H26A 125.4 . . ?
C25 C26 H26A 125.4 . . ?
Fe2 C26 H26A 126.1 . . ?
C26 C27 C28 106.9(7) . . ?
C26 C27 Fe2 69.8(4) . . ?
C28 C27 Fe2 68.4(4) . . ?
C26 C27 H27A 126.5 . . ?
C28 C27 H27A 126.5 . . ?
Fe2 C27 H27A 126.8 . . ?
C27 C28 C24 108.5(8) . . ?
C27 C28 Fe2 71.1(4) . . ?
C24 C28 Fe2 69.4(5) . . ?
C27 C28 H28A 125.8 . . ?
C24 C28 H28A 125.8 . . ?
Fe2 C28 H28A 125.4 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 C31 124.8(5) . . ?
O5 C30 C29 115.9(5) . . ?
C31 C30 C29 119.1(5) . . ?
C30 C31 C32 124.3(5) . . ?
C30 C31 H31A 117.8 . . ?
C32 C31 H31A 117.8 . . ?
O6 C32 C31 124.7(5) . . ?
O6 C32 C33 115.1(5) . . ?
C31 C32 C33 120.1(5) . . ?
C34 C33 C37 107.2(5) . . ?
C34 C33 C32 123.2(6) . . ?
C37 C33 C32 129.7(6) . . ?
C34 C33 Fe3 69.8(3) . . ?
C37 C33 Fe3 68.8(3) . . ?
C32 C33 Fe3 126.3(4) . . ?
C35 C34 C33 108.3(6) . . ?
C35 C34 Fe3 70.2(4) . . ?
C33 C34 Fe3 69.4(3) . . ?
C35 C34 H34A 125.8 . . ?
C33 C34 H34A 125.8 . . ?
Fe3 C34 H34A 126.1 . . ?
C36 C35 C34 108.5(6) . . ?
C36 C35 Fe3 69.2(4) . . ?
C34 C35 Fe3 69.3(4) . . ?
C36 C35 H35A 125.8 . . ?
C34 C35 H35A 125.8 . . ?
Fe3 C35 H35A 127.4 . . ?
C35 C36 C37 108.6(6) . . ?
C35 C36 Fe3 70.7(4) . . ?
C37 C36 Fe3 69.2(4) . . ?
C35 C36 H36A 125.7 . . ?
C37 C36 H36A 125.7 . . ?
Fe3 C36 H36A 125.9 . . ?
C36 C37 C33 107.5(6) . . ?
C36 C37 Fe3 69.8(4) . . ?
C33 C37 Fe3 69.6(4) . . ?
C36 C37 H37A 126.3 . . ?
C33 C37 H37A 126.3 . . ?
Fe3 C37 H37A 125.9 . . ?
C39 C38 C42 107.7(10) . . ?
C39 C38 Fe3 69.6(5) . . ?
C42 C38 Fe3 69.6(5) . . ?
C39 C38 H38A 126.1 . . ?
C42 C38 H38A 126.1 . . ?
Fe3 C38 H38A 126.2 . . ?
C38 C39 C40 109.5(9) . . ?
C38 C39 Fe3 70.6(5) . . ?
C40 C39 Fe3 70.0(5) . . ?
C38 C39 H39A 125.3 . . ?
C40 C39 H39A 125.3 . . ?
Fe3 C39 H39A 125.7 . . ?
C39 C40 C41 106.9(8) . . ?
C39 C40 Fe3 69.3(4) . . ?
C41 C40 Fe3 69.1(4) . . ?
C39 C40 H40A 126.6 . . ?
C41 C40 H40A 126.6 . . ?
Fe3 C40 H40A 126.6 . . ?
C42 C41 C40 106.9(9) . . ?
C42 C41 Fe3 69.7(5) . . ?
C40 C41 Fe3 69.9(4) . . ?
C42 C41 H41A 126.6 . . ?
C40 C41 H41A 126.6 . . ?
Fe3 C41 H41A 125.4 . . ?
C38 C42 C41 109.1(8) . . ?
C38 C42 Fe3 70.4(5) . . ?
C41 C42 Fe3 69.4(4) . . ?
C38 C42 H42A 125.5 . . ?
C41 C42 H42A 125.5 . . ?
Fe3 C42 H42A 126.3 . . ?
N1 C43 C44 123.5(6) . . ?
N1 C43 H43A 118.2 . . ?
C44 C43 H43A 118.2 . . ?
C45 C44 C43 118.4(5) . . ?
C45 C44 H44A 120.8 . . ?
C43 C44 H44A 120.8 . . ?
C44 C45 C46 120.0(5) . . ?
C44 C45 H45A 120 . . ?
C46 C45 H45A 120 . . ?
C45 C46 C52 117.7(6) . . ?
C45 C46 H46A 121.2 . . ?
C52 C46 H46A 121.2 . . ?
C48 C47 C51 120.0(6) . . ?
C48 C47 H47A 120 . . ?
C51 C47 H47A 120 . . ?
C49 C48 C47 119.6(6) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C50 117.5(5) . . ?
C48 C49 H49A 121.3 . . ?
C50 C49 H49A 121.3 . . ?
N2 C50 C49 123.6(5) . . ?
N2 C50 H50A 118.2 . . ?
C49 C50 H50A 118.2 . . ?
N2 C51 C47 121.0(5) . . ?
N2 C51 C52 115.7(5) . . ?
C47 C51 C52 123.2(5) . . ?
N1 C52 C46 122.1(5) . . ?
N1 C52 C51 116.3(4) . . ?
C46 C52 C51 121.6(5) . . ?
C54 C53 C58 111.8(16) . . ?
C54 C53 C59 126.7(19) . . ?
C58 C53 C59 119.5(16) . . ?
C55 C54 C53 124.1(17) . . ?
C55 C54 H54A 118 . . ?
C53 C54 H54A 118 . . ?
C56 C55 C54 116.5(18) . . ?
C56 C55 H55A 121.8 . . ?
C54 C55 H55A 121.8 . . ?
C55 C56 C57 126(2) . . ?
C55 C56 H56A 117.2 . . ?
C57 C56 H56A 117.2 . . ?
C56 C57 C58 116(2) . . ?
C56 C57 H57A 121.8 . . ?
C58 C57 H57A 121.8 . . ?
C57 C58 C53 123.4(17) . . ?
C57 C58 H58A 118.3 . . ?
C53 C58 H58A 118.3 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C542 C532 C582 113(3) . . ?
C542 C532 C592 123(3) . . ?
C582 C532 C592 123(2) . . ?
C552 C542 C532 122(3) . . ?
C552 C542 H54B 118.9 . . ?
C532 C542 H54B 118.9 . . ?
C562 C552 C542 117(3) . . ?
C562 C552 H55B 121.4 . . ?
C542 C552 H55B 121.4 . . ?
C552 C562 C572 126(3) . . ?
C552 C562 H56B 117.1 . . ?
C572 C562 H56B 117.1 . . ?
C562 C572 C582 115(3) . . ?
C562 C572 H57B 122.3 . . ?
C582 C572 H57B 122.3 . . ?
C572 C582 C532 123(3) . . ?
C572 C582 H58B 118.6 . . ?
C532 C582 H58B 118.6 . . ?
C532 C592 H59D 109.5 . . ?
C532 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C532 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?
C543 C533 C583 110(3) . . ?
C543 C533 C593 120(3) . . ?
C583 C533 C593 122(3) . . ?
C553 C543 C533 119(3) . . ?
C553 C543 H54C 120.7 . . ?
C533 C543 H54C 120.7 . . ?
C563 C553 C543 112(3) . . ?
C563 C553 H55C 123.8 . . ?
C543 C553 H55C 123.8 . . ?
C553 C563 C573 123(3) . . ?
C553 C563 H56C 118.6 . . ?
C573 C563 H56C 118.6 . . ?
C563 C573 C583 111(3) . . ?
C563 C573 H57C 124.3 . . ?
C583 C573 H57C 124.3 . . ?
C573 C583 C533 119(3) . . ?
C573 C583 H58C 120.3 . . ?
C533 C583 H58C 120.3 . . ?
C533 C593 H59G 108.1 . . ?
C533 C593 H59H 111.3 . . ?
H59G C593 H59H 109.5 . . ?
C533 C593 H59I 109 . . ?
H59G C593 H59I 109.5 . . ?
H59H C593 H59I 109.5 . . ?

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1411748'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2015-03-18T19:43:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H47 Dy Fe3 N2 O6, C7 H8'
_chemical_formula_sum            'C59 H55 Dy Fe3 N2 O6'
_chemical_formula_weight         1218.1

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9852(3)
_cell_length_b                   13.2486(3)
_cell_length_c                   16.6607(4)
_cell_angle_alpha                80.8850(10)
_cell_angle_beta                 73.6520(10)
_cell_angle_gamma                89.7340(10)
_cell_volume                     2504.26(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6226
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      23.16

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1230

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_number            23217
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         26.742
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_reflns_Friedel_coverage         0
_reflns_number_total             10392
_reflns_number_gt                7877
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10392
_refine_ls_number_parameters     684
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.30796(2) 0.19157(2) 0.36971(2) 0.02780(7) Uani 1 1 d . . . . .
Fe1 Fe 0.74047(6) 0.31762(5) 0.08919(5) 0.04533(18) Uani 1 1 d . . . . .
Fe2 Fe 0.12218(5) 0.38783(5) 0.67878(4) 0.03297(15) Uani 1 1 d . . . . .
Fe3 Fe 0.19635(6) 0.09177(6) 0.05818(4) 0.04561(19) Uani 1 1 d . . . . .
O1 O 0.2469(3) 0.3305(2) 0.28905(19) 0.0407(8) Uani 1 1 d . . . . .
O2 O 0.4581(3) 0.2324(2) 0.24693(19) 0.0413(8) Uani 1 1 d . . . . .
O3 O 0.4629(2) 0.2200(2) 0.42050(19) 0.0376(7) Uani 1 1 d . . . . .
O4 O 0.2523(2) 0.3114(2) 0.45906(18) 0.0325(7) Uani 1 1 d . . . . .
O5 O 0.3972(2) 0.0357(2) 0.34800(18) 0.0350(7) Uani 1 1 d . . . . .
O6 O 0.2176(2) 0.1176(2) 0.28636(17) 0.0336(7) Uani 1 1 d . . . . .
N1 N 0.0919(3) 0.1638(2) 0.4512(2) 0.0269(8) Uani 1 1 d . . . . .
N2 N 0.2535(3) 0.0715(3) 0.5134(2) 0.0295(8) Uani 1 1 d . . . . .
C1 C 0.2049(5) 0.4493(4) 0.1815(3) 0.0652(17) Uani 1 1 d . . . . .
H1A H 0.2405 0.4766 0.1214 0.098 Uiso 1 1 calc R U . . .
H1B H 0.1289 0.4164 0.1886 0.098 Uiso 1 1 calc R U . . .
H1C H 0.1947 0.5053 0.2145 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2833(5) 0.3712(4) 0.2124(3) 0.0505(13) Uani 1 1 d . . . . .
C3 C 0.3896(4) 0.3525(4) 0.1537(3) 0.0492(13) Uani 1 1 d . . . . .
H3A H 0.4075 0.3886 0.0973 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4696(4) 0.2829(4) 0.1750(3) 0.0426(12) Uani 1 1 d . . . . .
C5 C 0.5750(4) 0.2640(4) 0.1069(3) 0.0402(11) Uani 1 1 d . . . . .
C6 C 0.6482(4) 0.1815(4) 0.1166(3) 0.0515(13) Uani 1 1 d . . . . .
H6A H 0.6387 0.1313 0.1657 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7376(5) 0.1875(5) 0.0399(4) 0.0619(16) Uani 1 1 d . . . . .
H7A H 0.7989 0.1414 0.0289 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7220(5) 0.2719(5) -0.0175(3) 0.0670(17) Uani 1 1 d . . . . .
H8A H 0.7705 0.293 -0.0736 0.08 Uiso 1 1 calc R U . . .
C9 C 0.6210(5) 0.3199(5) 0.0231(3) 0.0598(15) Uani 1 1 d . . . . .
H9A H 0.5891 0.3789 -0.0011 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7463(6) 0.3826(6) 0.1903(4) 0.080(2) Uani 1 1 d . . . . .
H10A H 0.6865 0.3756 0.2425 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7579(6) 0.4573(5) 0.1185(5) 0.076(2) Uani 1 1 d . . . . .
H11A H 0.7073 0.5119 0.1138 0.092 Uiso 1 1 calc R U . . .
C12 C 0.8568(7) 0.4382(6) 0.0546(5) 0.092(2) Uani 1 1 d . . . . .
H12A H 0.8838 0.4766 -0.001 0.111 Uiso 1 1 calc R U . . .
C13 C 0.9071(6) 0.3542(6) 0.0869(6) 0.091(2) Uani 1 1 d . . . . .
H13A H 0.9758 0.325 0.057 0.109 Uiso 1 1 calc R U . . .
C14 C 0.8438(7) 0.3188(5) 0.1684(5) 0.081(2) Uani 1 1 d . . . . .
H14A H 0.8612 0.2617 0.2045 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5994(4) 0.2578(4) 0.4900(3) 0.0504(13) Uani 1 1 d . . . . .
H15A H 0.6053 0.2993 0.5325 0.076 Uiso 1 1 calc R U . . .
H15B H 0.6087 0.1857 0.5107 0.076 Uiso 1 1 calc R U . . .
H15C H 0.6605 0.2805 0.437 0.076 Uiso 1 1 calc R U . . .
C16 C 0.4819(4) 0.2698(3) 0.4743(3) 0.0364(11) Uani 1 1 d . . . . .
C17 C 0.4040(4) 0.3341(3) 0.5189(3) 0.0373(11) Uani 1 1 d . . . . .
H17A H 0.4275 0.3674 0.5583 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2927(4) 0.3522(3) 0.5086(3) 0.0303(10) Uani 1 1 d . . . . .
C19 C 0.2177(4) 0.4244(3) 0.5559(2) 0.0293(9) Uani 1 1 d . . . . .
C20 C 0.0972(4) 0.4320(3) 0.5620(3) 0.0355(10) Uani 1 1 d . . . . .
H20A H 0.055 0.3948 0.535 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0509(4) 0.5045(4) 0.6155(3) 0.0446(12) Uani 1 1 d . . . . .
H21A H -0.0277 0.5241 0.6306 0.054 Uiso 1 1 calc R U . . .
C22 C 0.1412(4) 0.5424(3) 0.6421(3) 0.0429(12) Uani 1 1 d . . . . .
H22A H 0.1342 0.5925 0.678 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2447(4) 0.4935(3) 0.6066(3) 0.0400(11) Uani 1 1 d . . . . .
H23A H 0.3186 0.5045 0.6148 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0861(6) 0.3607(4) 0.8067(3) 0.0619(16) Uani 1 1 d . . . . .
H24A H 0.0783 0.4111 0.8424 0.074 Uiso 1 1 calc R U . . .
C25 C -0.0035(5) 0.3188(4) 0.7821(3) 0.0546(14) Uani 1 1 d . . . . .
H25A H -0.0829 0.3359 0.7982 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0448(4) 0.2460(4) 0.7290(3) 0.0485(13) Uani 1 1 d . . . . .
H26A H 0.0036 0.2062 0.7031 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1639(5) 0.2437(4) 0.7217(3) 0.0513(14) Uani 1 1 d . . . . .
H27A H 0.2177 0.2014 0.6903 0.062 Uiso 1 1 calc R U . . .
C28 C 0.1906(5) 0.3146(5) 0.7688(3) 0.0637(16) Uani 1 1 d . . . . .
H28A H 0.2654 0.3291 0.7743 0.076 Uiso 1 1 calc R U . . .
C29 C 0.5062(4) -0.0925(4) 0.2805(3) 0.0484(13) Uani 1 1 d . . . . .
H29A H 0.5101 -0.1262 0.2316 0.073 Uiso 1 1 calc R U . . .
H29B H 0.5815 -0.0583 0.2731 0.073 Uiso 1 1 calc R U . . .
H29C H 0.4873 -0.1438 0.3323 0.073 Uiso 1 1 calc R U . . .
C30 C 0.4130(4) -0.0145(3) 0.2877(3) 0.0362(11) Uani 1 1 d . . . . .
C31 C 0.3452(4) -0.0079(4) 0.2309(3) 0.0417(11) Uani 1 1 d . . . . .
H31A H 0.366 -0.0473 0.1864 0.05 Uiso 1 1 calc R U . . .
C32 C 0.2481(4) 0.0536(3) 0.2362(3) 0.0355(11) Uani 1 1 d . . . . .
C33 C 0.1679(4) 0.0407(4) 0.1837(3) 0.0383(11) Uani 1 1 d . . . . .
C34 C 0.0848(4) 0.1126(4) 0.1712(3) 0.0480(13) Uani 1 1 d . . . . .
H34A H 0.073 0.1751 0.193 0.058 Uiso 1 1 calc R U . . .
C35 C 0.0224(5) 0.0763(5) 0.1213(3) 0.0569(15) Uani 1 1 d . . . . .
H35A H -0.0388 0.11 0.1036 0.068 Uiso 1 1 calc R U . . .
C36 C 0.0657(4) -0.0184(4) 0.1019(3) 0.0504(13) Uani 1 1 d . . . . .
H36A H 0.039 -0.0595 0.0687 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1556(4) -0.0416(4) 0.1402(3) 0.0433(12) Uani 1 1 d . . . . .
H37A H 0.2 -0.1012 0.1376 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2797(8) 0.2300(5) 0.0049(4) 0.095(2) Uani 1 1 d . . . . .
H38A H 0.2695 0.2905 0.0296 0.114 Uiso 1 1 calc R U . . .
C39 C 0.2170(7) 0.1995(6) -0.0468(4) 0.091(2) Uani 1 1 d . . . . .
H39A H 0.157 0.2364 -0.0637 0.11 Uiso 1 1 calc R U . . .
C40 C 0.2571(5) 0.1049(6) -0.0700(3) 0.0747(19) Uani 1 1 d . . . . .
H40A H 0.229 0.0669 -0.1047 0.09 Uiso 1 1 calc R U . . .
C41 C 0.3469(5) 0.0773(5) -0.0320(3) 0.0640(16) Uani 1 1 d . . . . .
H41A H 0.3904 0.0173 -0.0363 0.077 Uiso 1 1 calc R U . . .
C42 C 0.3596(6) 0.1559(5) 0.0136(3) 0.0691(18) Uani 1 1 d . . . . .
H42A H 0.4141 0.1576 0.0452 0.083 Uiso 1 1 calc R U . . .
C43 C 0.0131(4) 0.2105(3) 0.4166(3) 0.0356(10) Uani 1 1 d . . . . .
H43A H 0.039 0.2486 0.3609 0.043 Uiso 1 1 calc R U . . .
C44 C -0.1040(4) 0.2053(4) 0.4586(3) 0.0435(12) Uani 1 1 d . . . . .
H44A H -0.1573 0.2405 0.4326 0.052 Uiso 1 1 calc R U . . .
C45 C -0.1429(4) 0.1492(4) 0.5380(3) 0.0441(12) Uani 1 1 d . . . . .
H45A H -0.2235 0.1439 0.5675 0.053 Uiso 1 1 calc R U . . .
C46 C -0.0634(4) 0.1003(3) 0.5745(3) 0.0360(11) Uani 1 1 d . . . . .
H46A H -0.0881 0.0605 0.6296 0.043 Uiso 1 1 calc R U . . .
C47 C 0.1199(4) 0.0042(3) 0.6464(3) 0.0415(12) Uani 1 1 d . . . . .
H47A H 0.0424 -0.002 0.6826 0.05 Uiso 1 1 calc R U . . .
C48 C 0.2079(4) -0.0426(4) 0.6740(3) 0.0476(13) Uani 1 1 d . . . . .
H48A H 0.1923 -0.0797 0.73 0.057 Uiso 1 1 calc R U . . .
C49 C 0.3189(4) -0.0351(4) 0.6200(3) 0.0439(12) Uani 1 1 d . . . . .
H49A H 0.3807 -0.0697 0.6363 0.053 Uiso 1 1 calc R U . . .
C50 C 0.3376(4) 0.0241(3) 0.5413(3) 0.0401(11) Uani 1 1 d . . . . .
H50A H 0.4148 0.0318 0.5047 0.048 Uiso 1 1 calc R U . . .
C51 C 0.1445(3) 0.0605(3) 0.5655(3) 0.0284(9) Uani 1 1 d . . . . .
C52 C 0.0542(3) 0.1102(3) 0.5292(3) 0.0271(9) Uani 1 1 d . . . . .
C53 C 0.4160(9) 0.5714(10) 0.2879(6) 0.044(3) Uani 0.61 1 d D . P A 1
C54 C 0.3136(9) 0.5837(8) 0.3440(7) 0.050(3) Uani 0.61 1 d D . P A 1
H54A H 0.2899 0.5366 0.3956 0.06 Uiso 0.61 1 calc R U P A 1
C55 C 0.2431(11) 0.6603(9) 0.3301(12) 0.066(3) Uani 0.61 1 d D . P A 1
H55A H 0.173 0.667 0.3729 0.079 Uiso 0.61 1 calc R U P A 1
C56 C 0.2703(10) 0.7285(9) 0.2559(8) 0.063(4) Uani 0.61 1 d D . P A 1
H56A H 0.2191 0.7806 0.2453 0.076 Uiso 0.61 1 calc R U P A 1
C57 C 0.3739(14) 0.7187(10) 0.1977(7) 0.055(3) Uani 0.61 1 d D . P A 1
H57A H 0.3949 0.7649 0.1456 0.066 Uiso 0.61 1 calc R U P A 1
C58 C 0.4458(8) 0.6467(7) 0.2120(7) 0.047(3) Uani 0.61 1 d D . P A 1
H58A H 0.519 0.6447 0.1713 0.057 Uiso 0.61 1 calc R U P A 1
C59 C 0.4955(8) 0.4902(7) 0.3014(7) 0.068(3) Uani 0.61 1 d D . P A 1
H59A H 0.5643 0.4966 0.252 0.102 Uiso 0.61 1 calc R U P A 1
H59B H 0.5195 0.4963 0.352 0.102 Uiso 0.61 1 calc R U P A 1
H59C H 0.4558 0.4233 0.3091 0.102 Uiso 0.61 1 calc R U P A 1
C532 C 0.310(2) 0.626(3) 0.3118(17) 0.066(4) Uiso 0.21 1 d D U P B 2
C542 C 0.323(3) 0.697(3) 0.243(2) 0.066(4) Uiso 0.21 1 d D U P B 2
H54B H 0.2589 0.7392 0.2401 0.079 Uiso 0.21 1 calc R U P B 2
C552 C 0.421(3) 0.714(3) 0.176(2) 0.066(4) Uiso 0.21 1 d D U P B 2
H55B H 0.4259 0.7681 0.1305 0.079 Uiso 0.21 1 calc R U P B 2
C562 C 0.511(2) 0.652(2) 0.1770(18) 0.066(4) Uiso 0.21 1 d D U P B 2
H56B H 0.5829 0.6633 0.134 0.079 Uiso 0.21 1 calc R U P B 2
C572 C 0.493(2) 0.572(2) 0.2417(16) 0.066(4) Uiso 0.21 1 d D U P B 2
H57B H 0.5444 0.5177 0.2347 0.079 Uiso 0.21 1 calc R U P B 2
C582 C 0.408(3) 0.564(3) 0.3144(19) 0.066(4) Uiso 0.21 1 d D U P B 2
H58B H 0.413 0.5211 0.3645 0.079 Uiso 0.21 1 calc R U P B 2
C592 C 0.206(2) 0.614(2) 0.3851(16) 0.066(4) Uiso 0.21 1 d D U P B 2
H59D H 0.2147 0.5575 0.4281 0.099 Uiso 0.21 1 calc R U P B 2
H59E H 0.195 0.6774 0.4092 0.099 Uiso 0.21 1 calc R U P B 2
H59F H 0.1374 0.5993 0.3668 0.099 Uiso 0.21 1 calc R U P B 2
C533 C 0.420(3) 0.620(3) 0.216(2) 0.064(6) Uiso 0.18 1 d D U P C 3
C543 C 0.377(3) 0.546(2) 0.284(2) 0.064(6) Uiso 0.18 1 d D U P C 3
H54C H 0.4134 0.4827 0.286 0.077 Uiso 0.18 1 calc R U P C 3
C553 C 0.283(3) 0.560(3) 0.348(2) 0.064(6) Uiso 0.18 1 d D U P C 3
H55C H 0.2607 0.5097 0.3978 0.077 Uiso 0.18 1 calc R U P C 3
C563 C 0.220(4) 0.646(4) 0.342(4) 0.064(6) Uiso 0.18 1 d D U P C 3
H56C H 0.142 0.6483 0.3757 0.077 Uiso 0.18 1 calc R U P C 3
C573 C 0.278(3) 0.727(3) 0.286(2) 0.064(6) Uiso 0.18 1 d D U P C 3
H57C H 0.2519 0.7932 0.2937 0.077 Uiso 0.18 1 calc R U P C 3
C583 C 0.368(5) 0.718(3) 0.220(3) 0.064(6) Uiso 0.18 1 d D U P C 3
H58C H 0.3967 0.7748 0.1758 0.077 Uiso 0.18 1 calc R U P C 3
C593 C 0.519(2) 0.607(2) 0.1442(17) 0.064(6) Uiso 0.18 1 d D U P C 3
H59G H 0.5158 0.5367 0.1322 0.096 Uiso 0.18 1 d R U P C 3
H59H H 0.5918 0.6188 0.1575 0.096 Uiso 0.18 1 d R U P C 3
H59I H 0.5151 0.6555 0.0944 0.096 Uiso 0.18 1 d R U P C 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.302(3) . ?
Dy1 O2 2.303(3) . ?
Dy1 O6 2.313(3) . ?
Dy1 O4 2.315(3) . ?
Dy1 O1 2.342(3) . ?
Dy1 O5 2.354(3) . ?
Dy1 N1 2.560(3) . ?
Dy1 N2 2.571(3) . ?
Fe1 C11 2.014(6) . ?
Fe1 C12 2.026(6) . ?
Fe1 C10 2.027(6) . ?
Fe1 C7 2.028(5) . ?
Fe1 C5 2.035(4) . ?
Fe1 C8 2.035(6) . ?
Fe1 C9 2.036(5) . ?
Fe1 C6 2.039(5) . ?
Fe1 C13 2.046(6) . ?
Fe1 C14 2.050(6) . ?
Fe2 C23 2.013(4) . ?
Fe2 C28 2.022(5) . ?
Fe2 C24 2.024(5) . ?
Fe2 C19 2.027(4) . ?
Fe2 C25 2.031(5) . ?
Fe2 C22 2.036(4) . ?
Fe2 C27 2.042(5) . ?
Fe2 C26 2.042(5) . ?
Fe2 C20 2.045(4) . ?
Fe2 C21 2.052(4) . ?
Fe3 C37 2.024(5) . ?
Fe3 C42 2.024(6) . ?
Fe3 C33 2.024(4) . ?
Fe3 C41 2.028(5) . ?
Fe3 C39 2.031(6) . ?
Fe3 C40 2.032(5) . ?
Fe3 C38 2.035(7) . ?
Fe3 C36 2.038(5) . ?
Fe3 C34 2.038(5) . ?
Fe3 C35 2.048(5) . ?
O1 C2 1.259(5) . ?
O2 C4 1.247(5) . ?
O3 C16 1.263(5) . ?
O4 C18 1.256(5) . ?
O5 C30 1.260(5) . ?
O6 C32 1.266(5) . ?
N1 C52 1.332(5) . ?
N1 C43 1.340(5) . ?
N2 C50 1.339(5) . ?
N2 C51 1.343(5) . ?
C1 C2 1.522(7) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C3 1.419(7) . ?
C3 C4 1.406(6) . ?
C3 H3A 0.95 . ?
C4 C5 1.492(6) . ?
C5 C6 1.415(7) . ?
C5 C9 1.430(7) . ?
C6 C7 1.408(7) . ?
C6 H6A 0.95 . ?
C7 C8 1.400(8) . ?
C7 H7A 0.95 . ?
C8 C9 1.413(8) . ?
C8 H8A 0.95 . ?
C9 H9A 0.95 . ?
C10 C11 1.402(9) . ?
C10 C14 1.436(9) . ?
C10 H10A 0.95 . ?
C11 C12 1.406(9) . ?
C11 H11A 0.95 . ?
C12 C13 1.371(9) . ?
C12 H12A 0.95 . ?
C13 C14 1.365(10) . ?
C13 H13A 0.95 . ?
C14 H14A 0.95 . ?
C15 C16 1.506(6) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.396(6) . ?
C17 C18 1.407(6) . ?
C17 H17A 0.95 . ?
C18 C19 1.475(6) . ?
C19 C20 1.423(6) . ?
C19 C23 1.434(6) . ?
C20 C21 1.419(6) . ?
C20 H20A 0.95 . ?
C21 C22 1.402(7) . ?
C21 H21A 0.95 . ?
C22 C23 1.417(6) . ?
C22 H22A 0.95 . ?
C23 H23A 0.95 . ?
C24 C25 1.397(7) . ?
C24 C28 1.417(8) . ?
C24 H24A 0.95 . ?
C25 C26 1.423(7) . ?
C25 H25A 0.95 . ?
C26 C27 1.399(7) . ?
C26 H26A 0.95 . ?
C27 C28 1.407(7) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?
C29 C30 1.511(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.404(6) . ?
C31 C32 1.408(6) . ?
C31 H31A 0.95 . ?
C32 C33 1.496(6) . ?
C33 C34 1.410(6) . ?
C33 C37 1.432(6) . ?
C34 C35 1.399(7) . ?
C34 H34A 0.95 . ?
C35 C36 1.406(7) . ?
C35 H35A 0.95 . ?
C36 C37 1.408(6) . ?
C36 H36A 0.95 . ?
C37 H37A 0.95 . ?
C38 C42 1.388(9) . ?
C38 C39 1.395(9) . ?
C38 H38A 0.95 . ?
C39 C40 1.412(9) . ?
C39 H39A 0.95 . ?
C40 C41 1.414(8) . ?
C40 H40A 0.95 . ?
C41 C42 1.415(8) . ?
C41 H41A 0.95 . ?
C42 H42A 0.95 . ?
C43 C44 1.378(6) . ?
C43 H43A 0.95 . ?
C44 C45 1.365(6) . ?
C44 H44A 0.95 . ?
C45 C46 1.376(6) . ?
C45 H45A 0.95 . ?
C46 C52 1.394(6) . ?
C46 H46A 0.95 . ?
C47 C48 1.374(6) . ?
C47 C51 1.386(6) . ?
C47 H47A 0.95 . ?
C48 C49 1.375(6) . ?
C48 H48A 0.95 . ?
C49 C50 1.376(6) . ?
C49 H49A 0.95 . ?
C50 H50A 0.95 . ?
C51 C52 1.485(5) . ?
C53 C54 1.345(13) . ?
C53 C58 1.438(15) . ?
C53 C59 1.467(12) . ?
C54 C55 1.351(14) . ?
C54 H54A 0.95 . ?
C55 C56 1.369(17) . ?
C55 H55A 0.95 . ?
C56 C57 1.363(15) . ?
C56 H56A 0.95 . ?
C57 C58 1.321(15) . ?
C57 H57A 0.95 . ?
C58 H58A 0.95 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C532 C542 1.34(2) . ?
C532 C582 1.43(2) . ?
C532 C592 1.47(2) . ?
C542 C552 1.36(2) . ?
C542 H54B 0.95 . ?
C552 C562 1.36(2) . ?
C552 H55B 0.95 . ?
C562 C572 1.35(2) . ?
C562 H56B 0.95 . ?
C572 C582 1.33(2) . ?
C572 H57B 0.95 . ?
C582 H58B 0.95 . ?
C592 H59D 0.98 . ?
C592 H59E 0.98 . ?
C592 H59F 0.98 . ?
C533 C543 1.35(2) . ?
C533 C583 1.44(2) . ?
C533 C593 1.47(2) . ?
C543 C553 1.35(2) . ?
C543 H54C 0.95 . ?
C553 C563 1.36(3) . ?
C553 H55C 0.95 . ?
C563 C573 1.36(2) . ?
C563 H56C 0.95 . ?
C573 C583 1.33(2) . ?
C573 H57C 0.95 . ?
C583 H58C 0.95 . ?
C593 H59G 0.98 . ?
C593 H59H 0.98 . ?
C593 H59I 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O2 77.65(11) . . ?
O3 Dy1 O6 153.48(10) . . ?
O2 Dy1 O6 84.96(11) . . ?
O3 Dy1 O4 73.07(10) . . ?
O2 Dy1 O4 119.47(11) . . ?
O6 Dy1 O4 133.39(9) . . ?
O3 Dy1 O1 117.62(11) . . ?
O2 Dy1 O1 74.17(10) . . ?
O6 Dy1 O1 75.57(10) . . ?
O4 Dy1 O1 74.61(10) . . ?
O3 Dy1 O5 83.06(10) . . ?
O2 Dy1 O5 75.34(10) . . ?
O6 Dy1 O5 73.18(10) . . ?
O4 Dy1 O5 147.15(10) . . ?
O1 Dy1 O5 137.70(10) . . ?
O3 Dy1 N1 128.66(10) . . ?
O2 Dy1 N1 152.56(11) . . ?
O6 Dy1 N1 72.69(10) . . ?
O4 Dy1 N1 69.67(10) . . ?
O1 Dy1 N1 84.79(10) . . ?
O5 Dy1 N1 111.70(10) . . ?
O3 Dy1 N2 78.06(10) . . ?
O2 Dy1 N2 141.58(10) . . ?
O6 Dy1 N2 105.04(10) . . ?
O4 Dy1 N2 80.55(10) . . ?
O1 Dy1 N2 144.08(10) . . ?
O5 Dy1 N2 72.55(10) . . ?
N1 Dy1 N2 62.18(10) . . ?
C11 Fe1 C12 40.7(3) . . ?
C11 Fe1 C10 40.6(3) . . ?
C12 Fe1 C10 68.5(3) . . ?
C11 Fe1 C7 170.5(3) . . ?
C12 Fe1 C7 131.2(3) . . ?
C10 Fe1 C7 147.7(3) . . ?
C11 Fe1 C5 116.5(2) . . ?
C12 Fe1 C5 148.4(3) . . ?
C10 Fe1 C5 109.0(2) . . ?
C7 Fe1 C5 68.2(2) . . ?
C11 Fe1 C8 132.0(3) . . ?
C12 Fe1 C8 108.6(3) . . ?
C10 Fe1 C8 171.2(3) . . ?
C7 Fe1 C8 40.3(2) . . ?
C5 Fe1 C8 68.80(19) . . ?
C11 Fe1 C9 109.6(3) . . ?
C12 Fe1 C9 115.9(3) . . ?
C10 Fe1 C9 132.3(3) . . ?
C7 Fe1 C9 67.9(2) . . ?
C5 Fe1 C9 41.14(19) . . ?
C8 Fe1 C9 40.6(2) . . ?
C11 Fe1 C6 148.2(3) . . ?
C12 Fe1 C6 169.9(3) . . ?
C10 Fe1 C6 115.8(3) . . ?
C7 Fe1 C6 40.5(2) . . ?
C5 Fe1 C6 40.66(19) . . ?
C8 Fe1 C6 68.5(2) . . ?
C9 Fe1 C6 68.6(2) . . ?
C11 Fe1 C13 67.0(3) . . ?
C12 Fe1 C13 39.4(3) . . ?
C10 Fe1 C13 67.8(3) . . ?
C7 Fe1 C13 109.8(3) . . ?
C5 Fe1 C13 171.1(3) . . ?
C8 Fe1 C13 115.7(3) . . ?
C9 Fe1 C13 147.1(3) . . ?
C6 Fe1 C13 132.3(3) . . ?
C11 Fe1 C14 67.5(3) . . ?
C12 Fe1 C14 66.6(3) . . ?
C10 Fe1 C14 41.2(2) . . ?
C7 Fe1 C14 116.0(3) . . ?
C5 Fe1 C14 133.3(3) . . ?
C8 Fe1 C14 146.2(3) . . ?
C9 Fe1 C14 172.8(3) . . ?
C6 Fe1 C14 110.1(3) . . ?
C13 Fe1 C14 38.9(3) . . ?
C23 Fe2 C28 105.7(2) . . ?
C23 Fe2 C24 121.7(2) . . ?
C28 Fe2 C24 41.0(2) . . ?
C23 Fe2 C19 41.59(17) . . ?
C28 Fe2 C19 121.9(2) . . ?
C24 Fe2 C19 158.6(2) . . ?
C23 Fe2 C25 158.4(2) . . ?
C28 Fe2 C25 68.3(2) . . ?
C24 Fe2 C25 40.3(2) . . ?
C19 Fe2 C25 159.3(2) . . ?
C23 Fe2 C22 40.96(18) . . ?
C28 Fe2 C22 121.9(2) . . ?
C24 Fe2 C22 107.0(2) . . ?
C19 Fe2 C22 69.04(17) . . ?
C25 Fe2 C22 123.3(2) . . ?
C23 Fe2 C27 121.7(2) . . ?
C28 Fe2 C27 40.5(2) . . ?
C24 Fe2 C27 68.3(2) . . ?
C19 Fe2 C27 106.99(19) . . ?
C25 Fe2 C27 68.0(2) . . ?
C22 Fe2 C27 157.9(2) . . ?
C23 Fe2 C26 158.04(19) . . ?
C28 Fe2 C26 68.1(2) . . ?
C24 Fe2 C26 68.4(2) . . ?
C19 Fe2 C26 122.41(19) . . ?
C25 Fe2 C26 40.90(19) . . ?
C22 Fe2 C26 160.2(2) . . ?
C27 Fe2 C26 40.08(19) . . ?
C23 Fe2 C20 68.98(19) . . ?
C28 Fe2 C20 159.2(2) . . ?
C24 Fe2 C20 158.9(2) . . ?
C19 Fe2 C20 40.90(16) . . ?
C25 Fe2 C20 123.9(2) . . ?
C22 Fe2 C20 68.07(18) . . ?
C27 Fe2 C20 124.0(2) . . ?
C26 Fe2 C20 108.9(2) . . ?
C23 Fe2 C21 68.6(2) . . ?
C28 Fe2 C21 158.0(2) . . ?
C24 Fe2 C21 122.6(2) . . ?
C19 Fe2 C21 68.77(17) . . ?
C25 Fe2 C21 108.8(2) . . ?
C22 Fe2 C21 40.11(18) . . ?
C27 Fe2 C21 160.5(2) . . ?
C26 Fe2 C21 124.9(2) . . ?
C20 Fe2 C21 40.53(17) . . ?
C37 Fe3 C42 123.2(2) . . ?
C37 Fe3 C33 41.44(18) . . ?
C42 Fe3 C33 107.3(2) . . ?
C37 Fe3 C41 108.9(2) . . ?
C42 Fe3 C41 40.9(2) . . ?
C33 Fe3 C41 124.6(2) . . ?
C37 Fe3 C39 161.7(3) . . ?
C42 Fe3 C39 67.2(3) . . ?
C33 Fe3 C39 155.3(3) . . ?
C41 Fe3 C39 68.1(3) . . ?
C37 Fe3 C40 125.3(3) . . ?
C42 Fe3 C40 68.2(2) . . ?
C33 Fe3 C40 162.1(3) . . ?
C41 Fe3 C40 40.8(2) . . ?
C39 Fe3 C40 40.7(3) . . ?
C37 Fe3 C38 157.3(3) . . ?
C42 Fe3 C38 40.0(3) . . ?
C33 Fe3 C38 120.1(3) . . ?
C41 Fe3 C38 68.4(3) . . ?
C39 Fe3 C38 40.1(3) . . ?
C40 Fe3 C38 68.4(3) . . ?
C37 Fe3 C36 40.56(18) . . ?
C42 Fe3 C36 159.5(3) . . ?
C33 Fe3 C36 68.72(19) . . ?
C41 Fe3 C36 123.7(2) . . ?
C39 Fe3 C36 124.9(3) . . ?
C40 Fe3 C36 109.0(2) . . ?
C38 Fe3 C36 159.7(3) . . ?
C37 Fe3 C34 68.6(2) . . ?
C42 Fe3 C34 123.0(2) . . ?
C33 Fe3 C34 40.63(18) . . ?
C41 Fe3 C34 160.4(2) . . ?
C39 Fe3 C34 120.5(3) . . ?
C40 Fe3 C34 156.5(2) . . ?
C38 Fe3 C34 106.0(3) . . ?
C36 Fe3 C34 67.9(2) . . ?
C37 Fe3 C35 68.0(2) . . ?
C42 Fe3 C35 158.7(3) . . ?
C33 Fe3 C35 68.10(19) . . ?
C41 Fe3 C35 158.7(2) . . ?
C39 Fe3 C35 107.7(3) . . ?
C40 Fe3 C35 122.5(2) . . ?
C38 Fe3 C35 122.8(3) . . ?
C36 Fe3 C35 40.2(2) . . ?
C34 Fe3 C35 40.05(19) . . ?
C2 O1 Dy1 132.8(3) . . ?
C4 O2 Dy1 135.9(3) . . ?
C16 O3 Dy1 136.2(3) . . ?
C18 O4 Dy1 137.7(3) . . ?
C30 O5 Dy1 131.8(3) . . ?
C32 O6 Dy1 133.8(3) . . ?
C52 N1 C43 118.0(3) . . ?
C52 N1 Dy1 123.0(2) . . ?
C43 N1 Dy1 118.8(3) . . ?
C50 N2 C51 117.8(4) . . ?
C50 N2 Dy1 119.4(3) . . ?
C51 N2 Dy1 122.6(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.5(5) . . ?
O1 C2 C1 115.6(5) . . ?
C3 C2 C1 117.9(5) . . ?
C4 C3 C2 123.1(5) . . ?
C4 C3 H3A 118.5 . . ?
C2 C3 H3A 118.5 . . ?
O2 C4 C3 125.0(4) . . ?
O2 C4 C5 116.4(4) . . ?
C3 C4 C5 118.6(4) . . ?
C6 C5 C9 107.6(4) . . ?
C6 C5 C4 123.2(4) . . ?
C9 C5 C4 129.2(5) . . ?
C6 C5 Fe1 69.8(3) . . ?
C9 C5 Fe1 69.5(3) . . ?
C4 C5 Fe1 126.6(3) . . ?
C7 C6 C5 107.5(5) . . ?
C7 C6 Fe1 69.3(3) . . ?
C5 C6 Fe1 69.5(3) . . ?
C7 C6 H6A 126.3 . . ?
C5 C6 H6A 126.3 . . ?
Fe1 C6 H6A 126.5 . . ?
C8 C7 C6 109.4(5) . . ?
C8 C7 Fe1 70.1(3) . . ?
C6 C7 Fe1 70.2(3) . . ?
C8 C7 H7A 125.3 . . ?
C6 C7 H7A 125.3 . . ?
Fe1 C7 H7A 126 . . ?
C7 C8 C9 107.6(5) . . ?
C7 C8 Fe1 69.6(3) . . ?
C9 C8 Fe1 69.7(3) . . ?
C7 C8 H8A 126.2 . . ?
C9 C8 H8A 126.2 . . ?
Fe1 C8 H8A 126.1 . . ?
C8 C9 C5 107.9(5) . . ?
C8 C9 Fe1 69.7(3) . . ?
C5 C9 Fe1 69.4(3) . . ?
C8 C9 H9A 126 . . ?
C5 C9 H9A 126 . . ?
Fe1 C9 H9A 126.5 . . ?
C11 C10 C14 105.5(6) . . ?
C11 C10 Fe1 69.2(3) . . ?
C14 C10 Fe1 70.2(4) . . ?
C11 C10 H10A 127.3 . . ?
C14 C10 H10A 127.3 . . ?
Fe1 C10 H10A 125 . . ?
C10 C11 C12 108.8(6) . . ?
C10 C11 Fe1 70.2(3) . . ?
C12 C11 Fe1 70.1(4) . . ?
C10 C11 H11A 125.6 . . ?
C12 C11 H11A 125.6 . . ?
Fe1 C11 H11A 125.6 . . ?
C13 C12 C11 107.6(7) . . ?
C13 C12 Fe1 71.1(4) . . ?
C11 C12 Fe1 69.2(3) . . ?
C13 C12 H12A 126.2 . . ?
C11 C12 H12A 126.2 . . ?
Fe1 C12 H12A 125.1 . . ?
C14 C13 C12 109.8(7) . . ?
C14 C13 Fe1 70.7(4) . . ?
C12 C13 Fe1 69.5(4) . . ?
C14 C13 H13A 125.1 . . ?
C12 C13 H13A 125.1 . . ?
Fe1 C13 H13A 126.3 . . ?
C13 C14 C10 108.4(6) . . ?
C13 C14 Fe1 70.4(4) . . ?
C10 C14 Fe1 68.6(3) . . ?
C13 C14 H14A 125.8 . . ?
C10 C14 H14A 125.8 . . ?
Fe1 C14 H14A 126.8 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 125.5(4) . . ?
O3 C16 C15 115.8(4) . . ?
C17 C16 C15 118.6(4) . . ?
C16 C17 C18 123.6(4) . . ?
C16 C17 H17A 118.2 . . ?
C18 C17 H17A 118.2 . . ?
O4 C18 C17 123.5(4) . . ?
O4 C18 C19 116.4(4) . . ?
C17 C18 C19 120.0(4) . . ?
C20 C19 C23 107.1(4) . . ?
C20 C19 C18 123.2(4) . . ?
C23 C19 C18 129.6(4) . . ?
C20 C19 Fe2 70.2(2) . . ?
C23 C19 Fe2 68.7(2) . . ?
C18 C19 Fe2 123.6(3) . . ?
C21 C20 C19 108.3(4) . . ?
C21 C20 Fe2 70.0(2) . . ?
C19 C20 Fe2 68.9(2) . . ?
C21 C20 H20A 125.8 . . ?
C19 C20 H20A 125.8 . . ?
Fe2 C20 H20A 126.8 . . ?
C22 C21 C20 108.1(4) . . ?
C22 C21 Fe2 69.3(3) . . ?
C20 C21 Fe2 69.4(2) . . ?
C22 C21 H21A 125.9 . . ?
C20 C21 H21A 125.9 . . ?
Fe2 C21 H21A 126.9 . . ?
C21 C22 C23 108.7(4) . . ?
C21 C22 Fe2 70.6(3) . . ?
C23 C22 Fe2 68.7(2) . . ?
C21 C22 H22A 125.6 . . ?
C23 C22 H22A 125.6 . . ?
Fe2 C22 H22A 126.7 . . ?
C22 C23 C19 107.7(4) . . ?
C22 C23 Fe2 70.4(3) . . ?
C19 C23 Fe2 69.7(2) . . ?
C22 C23 H23A 126.1 . . ?
C19 C23 H23A 126.1 . . ?
Fe2 C23 H23A 125.4 . . ?
C25 C24 C28 107.9(5) . . ?
C25 C24 Fe2 70.1(3) . . ?
C28 C24 Fe2 69.4(3) . . ?
C25 C24 H24A 126.1 . . ?
C28 C24 H24A 126.1 . . ?
Fe2 C24 H24A 126 . . ?
C24 C25 C26 108.2(5) . . ?
C24 C25 Fe2 69.6(3) . . ?
C26 C25 Fe2 70.0(3) . . ?
C24 C25 H25A 125.9 . . ?
C26 C25 H25A 125.9 . . ?
Fe2 C25 H25A 126.1 . . ?
C27 C26 C25 107.7(5) . . ?
C27 C26 Fe2 69.9(3) . . ?
C25 C26 Fe2 69.1(3) . . ?
C27 C26 H26A 126.2 . . ?
C25 C26 H26A 126.2 . . ?
Fe2 C26 H26A 126.3 . . ?
C26 C27 C28 108.4(5) . . ?
C26 C27 Fe2 70.0(3) . . ?
C28 C27 Fe2 69.0(3) . . ?
C26 C27 H27A 125.8 . . ?
C28 C27 H27A 125.8 . . ?
Fe2 C27 H27A 126.8 . . ?
C27 C28 C24 107.9(5) . . ?
C27 C28 Fe2 70.5(3) . . ?
C24 C28 Fe2 69.6(3) . . ?
C27 C28 H28A 126 . . ?
C24 C28 H28A 126 . . ?
Fe2 C28 H28A 125.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 C31 124.7(4) . . ?
O5 C30 C29 117.2(4) . . ?
C31 C30 C29 118.0(4) . . ?
C30 C31 C32 123.8(4) . . ?
C30 C31 H31A 118.1 . . ?
C32 C31 H31A 118.1 . . ?
O6 C32 C31 125.0(4) . . ?
O6 C32 C33 115.1(4) . . ?
C31 C32 C33 119.8(4) . . ?
C34 C33 C37 107.2(4) . . ?
C34 C33 C32 123.0(4) . . ?
C37 C33 C32 129.7(4) . . ?
C34 C33 Fe3 70.2(3) . . ?
C37 C33 Fe3 69.3(2) . . ?
C32 C33 Fe3 127.1(3) . . ?
C35 C34 C33 108.5(4) . . ?
C35 C34 Fe3 70.4(3) . . ?
C33 C34 Fe3 69.2(3) . . ?
C35 C34 H34A 125.8 . . ?
C33 C34 H34A 125.8 . . ?
Fe3 C34 H34A 126.3 . . ?
C34 C35 C36 108.5(4) . . ?
C34 C35 Fe3 69.6(3) . . ?
C36 C35 Fe3 69.5(3) . . ?
C34 C35 H35A 125.7 . . ?
C36 C35 H35A 125.7 . . ?
Fe3 C35 H35A 126.7 . . ?
C35 C36 C37 108.1(5) . . ?
C35 C36 Fe3 70.3(3) . . ?
C37 C36 Fe3 69.2(3) . . ?
C35 C36 H36A 125.9 . . ?
C37 C36 H36A 125.9 . . ?
Fe3 C36 H36A 126.2 . . ?
C36 C37 C33 107.7(4) . . ?
C36 C37 Fe3 70.3(3) . . ?
C33 C37 Fe3 69.3(3) . . ?
C36 C37 H37A 126.2 . . ?
C33 C37 H37A 126.2 . . ?
Fe3 C37 H37A 125.8 . . ?
C42 C38 C39 107.5(7) . . ?
C42 C38 Fe3 69.6(4) . . ?
C39 C38 Fe3 69.8(4) . . ?
C42 C38 H38A 126.2 . . ?
C39 C38 H38A 126.2 . . ?
Fe3 C38 H38A 126 . . ?
C38 C39 C40 109.1(7) . . ?
C38 C39 Fe3 70.1(4) . . ?
C40 C39 Fe3 69.7(3) . . ?
C38 C39 H39A 125.5 . . ?
C40 C39 H39A 125.5 . . ?
Fe3 C39 H39A 126.3 . . ?
C39 C40 C41 107.1(6) . . ?
C39 C40 Fe3 69.6(3) . . ?
C41 C40 Fe3 69.4(3) . . ?
C39 C40 H40A 126.4 . . ?
C41 C40 H40A 126.4 . . ?
Fe3 C40 H40A 126.1 . . ?
C40 C41 C42 107.1(6) . . ?
C40 C41 Fe3 69.8(3) . . ?
C42 C41 Fe3 69.4(3) . . ?
C40 C41 H41A 126.5 . . ?
C42 C41 H41A 126.5 . . ?
Fe3 C41 H41A 125.9 . . ?
C38 C42 C41 109.2(6) . . ?
C38 C42 Fe3 70.4(4) . . ?
C41 C42 Fe3 69.7(3) . . ?
C38 C42 H42A 125.4 . . ?
C41 C42 H42A 125.4 . . ?
Fe3 C42 H42A 126 . . ?
N1 C43 C44 122.5(4) . . ?
N1 C43 H43A 118.7 . . ?
C44 C43 H43A 118.7 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 118.9(4) . . ?
C44 C45 H45A 120.5 . . ?
C46 C45 H45A 120.5 . . ?
C45 C46 C52 118.8(4) . . ?
C45 C46 H46A 120.6 . . ?
C52 C46 H46A 120.6 . . ?
C48 C47 C51 119.7(4) . . ?
C48 C47 H47A 120.1 . . ?
C51 C47 H47A 120.1 . . ?
C47 C48 C49 119.3(4) . . ?
C47 C48 H48A 120.3 . . ?
C49 C48 H48A 120.3 . . ?
C48 C49 C50 117.7(4) . . ?
C48 C49 H49A 121.1 . . ?
C50 C49 H49A 121.1 . . ?
N2 C50 C49 124.0(4) . . ?
N2 C50 H50A 118 . . ?
C49 C50 H50A 118 . . ?
N2 C51 C47 121.3(4) . . ?
N2 C51 C52 115.3(3) . . ?
C47 C51 C52 123.4(4) . . ?
N1 C52 C46 122.3(4) . . ?
N1 C52 C51 116.3(3) . . ?
C46 C52 C51 121.4(4) . . ?
C54 C53 C58 115.0(10) . . ?
C54 C53 C59 124.2(10) . . ?
C58 C53 C59 120.8(9) . . ?
C53 C54 C55 122.7(12) . . ?
C53 C54 H54A 118.7 . . ?
C55 C54 H54A 118.7 . . ?
C54 C55 C56 121.5(12) . . ?
C54 C55 H55A 119.2 . . ?
C56 C55 H55A 119.2 . . ?
C57 C56 C55 117.3(11) . . ?
C57 C56 H56A 121.3 . . ?
C55 C56 H56A 121.3 . . ?
C58 C57 C56 121.7(11) . . ?
C58 C57 H57A 119.1 . . ?
C56 C57 H57A 119.1 . . ?
C57 C58 C53 121.6(10) . . ?
C57 C58 H58A 119.2 . . ?
C53 C58 H58A 119.2 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C542 C532 C582 117(2) . . ?
C542 C532 C592 123(2) . . ?
C582 C532 C592 120(2) . . ?
C532 C542 C552 124(2) . . ?
C532 C542 H54B 117.8 . . ?
C552 C542 H54B 117.8 . . ?
C542 C552 C562 119(2) . . ?
C542 C552 H55B 120.7 . . ?
C562 C552 H55B 120.7 . . ?
C572 C562 C552 117(2) . . ?
C572 C562 H56B 121.6 . . ?
C552 C562 H56B 121.6 . . ?
C582 C572 C562 125(2) . . ?
C582 C572 H57B 117.3 . . ?
C562 C572 H57B 117.3 . . ?
C572 C582 C532 115(2) . . ?
C572 C582 H58B 122.3 . . ?
C532 C582 H58B 122.3 . . ?
C532 C592 H59D 109.5 . . ?
C532 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C532 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?
C543 C533 C583 117(2) . . ?
C543 C533 C593 123(2) . . ?
C583 C533 C593 120(2) . . ?
C533 C543 C553 122(2) . . ?
C533 C543 H54C 118.9 . . ?
C553 C543 H54C 118.9 . . ?
C543 C553 C563 120(3) . . ?
C543 C553 H55C 119.8 . . ?
C563 C553 H55C 119.8 . . ?
C573 C563 C553 115(3) . . ?
C573 C563 H56C 122.4 . . ?
C553 C563 H56C 122.4 . . ?
C583 C573 C563 124(3) . . ?
C583 C573 H57C 118.2 . . ?
C563 C573 H57C 118.2 . . ?
C573 C583 C533 118(2) . . ?
C573 C583 H58C 121.1 . . ?
C533 C583 H58C 121.1 . . ?
C533 C593 H59G 109.9 . . ?
C533 C593 H59H 109.5 . . ?
H59G C593 H59H 109.5 . . ?
C533 C593 H59I 109.1 . . ?
H59G C593 H59I 109.5 . . ?
H59H C593 H59I 109.5 . . ?

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1411749'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2015-03-18T20:16:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H47 Fe3 Ho N2 O6, C7 H8'
_chemical_formula_sum            'C59 H55 Fe3 Ho N2 O6'
_chemical_formula_weight         1220.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9923(2)
_cell_length_b                   13.2018(3)
_cell_length_c                   16.7204(3)
_cell_angle_alpha                80.5820(10)
_cell_angle_beta                 73.3840(10)
_cell_angle_gamma                89.7750(10)
_cell_volume                     2499.87(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.34

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1232

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_T_max  0.7458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_number            58507
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         28.727
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_reflns_Friedel_coverage         0
_reflns_number_total             12711
_reflns_number_gt                10949
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12711
_refine_ls_number_parameters     684
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.087

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
Ho1 Ho 0.30837(2) 0.19077(2) 0.37075(2) 0.02407(4) Uani 1 1 d . . . . .
Fe1 Fe 0.74202(4) 0.31735(4) 0.08880(3) 0.03862(10) Uani 1 1 d . . . . .
Fe2 Fe 0.12246(3) 0.38732(3) 0.67880(2) 0.02974(9) Uani 1 1 d . . . . .
Fe3 Fe 0.20089(4) 0.09582(4) 0.05748(3) 0.04104(11) Uani 1 1 d . . . . .
O1 O 0.24983(17) 0.33020(15) 0.29067(12) 0.0346(4) Uani 1 1 d . . . . .
O2 O 0.45920(17) 0.23096(16) 0.24862(12) 0.0365(5) Uani 1 1 d . . . . .
O3 O 0.46314(15) 0.21869(16) 0.42084(13) 0.0343(4) Uani 1 1 d . . . . .
O4 O 0.25155(15) 0.30969(15) 0.46016(12) 0.0292(4) Uani 1 1 d . . . . .
O5 O 0.39518(16) 0.03461(15) 0.35003(12) 0.0303(4) Uani 1 1 d . . . . .
O6 O 0.21769(16) 0.11938(15) 0.28689(11) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.09239(17) 0.16248(16) 0.45150(13) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.25412(18) 0.07116(17) 0.51430(14) 0.0278(5) Uani 1 1 d . . . . .
C1 C 0.2091(3) 0.4510(3) 0.1840(2) 0.0534(9) Uani 1 1 d . . . . .
H1A H 0.2446 0.4787 0.1239 0.08 Uiso 1 1 calc R U . . .
H1B H 0.1325 0.4186 0.1916 0.08 Uiso 1 1 calc R U . . .
H1C H 0.2001 0.5068 0.2171 0.08 Uiso 1 1 calc R U . . .
C2 C 0.2865(3) 0.3716(2) 0.2139(2) 0.0415(7) Uani 1 1 d . . . . .
C3 C 0.3922(3) 0.3520(3) 0.1555(2) 0.0437(7) Uani 1 1 d . . . . .
H3A H 0.4104 0.3884 0.0991 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4712(2) 0.2818(2) 0.17640(19) 0.0360(6) Uani 1 1 d . . . . .
C5 C 0.5767(3) 0.2606(3) 0.10888(19) 0.0393(7) Uani 1 1 d . . . . .
C6 C 0.6502(3) 0.1797(3) 0.1195(2) 0.0471(8) Uani 1 1 d . . . . .
H6A H 0.6415 0.1309 0.1697 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7394(3) 0.1835(3) 0.0425(2) 0.0576(10) Uani 1 1 d . . . . .
H7A H 0.8006 0.1371 0.0319 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7226(3) 0.2674(4) -0.0160(2) 0.0598(11) Uani 1 1 d . . . . .
H8A H 0.7703 0.2872 -0.0727 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6221(3) 0.3174(3) 0.0241(2) 0.0532(9) Uani 1 1 d . . . . .
H9A H 0.5908 0.3769 -0.0001 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7495(4) 0.3828(4) 0.1885(3) 0.0649(11) Uani 1 1 d . . . . .
H10A H 0.6915 0.3744 0.2417 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7555(4) 0.4589(3) 0.1177(3) 0.0654(11) Uani 1 1 d . . . . .
H11A H 0.7026 0.5121 0.1144 0.079 Uiso 1 1 calc R U . . .
C12 C 0.8548(4) 0.4415(4) 0.0525(3) 0.0774(14) Uani 1 1 d . . . . .
H12A H 0.8796 0.4812 -0.0028 0.093 Uiso 1 1 calc R U . . .
C13 C 0.9102(4) 0.3576(4) 0.0818(3) 0.0718(12) Uani 1 1 d . . . . .
H13A H 0.9791 0.3299 0.0505 0.086 Uiso 1 1 calc R U . . .
C14 C 0.8469(4) 0.3208(3) 0.1652(3) 0.0690(12) Uani 1 1 d . . . . .
H14A H 0.8657 0.2636 0.2008 0.083 Uiso 1 1 calc R U . . .
C15 C 0.5996(3) 0.2569(3) 0.4892(2) 0.0469(8) Uani 1 1 d . . . . .
H15A H 0.606 0.2983 0.5313 0.07 Uiso 1 1 calc R U . . .
H15B H 0.609 0.1844 0.5099 0.07 Uiso 1 1 calc R U . . .
H15C H 0.6605 0.28 0.4359 0.07 Uiso 1 1 calc R U . . .
C16 C 0.4819(2) 0.2689(2) 0.47439(18) 0.0317(6) Uani 1 1 d . . . . .
C17 C 0.4041(2) 0.3324(2) 0.51926(19) 0.0344(6) Uani 1 1 d . . . . .
H17A H 0.4271 0.3652 0.559 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2928(2) 0.3506(2) 0.50865(16) 0.0272(5) Uani 1 1 d . . . . .
C19 C 0.2173(2) 0.4234(2) 0.55576(16) 0.0291(5) Uani 1 1 d . . . . .
C20 C 0.0965(3) 0.4306(2) 0.56258(17) 0.0337(6) Uani 1 1 d . . . . .
H20A H 0.054 0.3929 0.5363 0.04 Uiso 1 1 calc R U . . .
C21 C 0.0505(3) 0.5039(2) 0.61555(19) 0.0415(7) Uani 1 1 d . . . . .
H21A H -0.0282 0.5233 0.6311 0.05 Uiso 1 1 calc R U . . .
C22 C 0.1416(3) 0.5428(2) 0.64098(19) 0.0414(7) Uani 1 1 d . . . . .
H22A H 0.135 0.5932 0.6764 0.05 Uiso 1 1 calc R U . . .
C23 C 0.2453(3) 0.4939(2) 0.60475(18) 0.0361(6) Uani 1 1 d . . . . .
H23A H 0.3198 0.5058 0.6117 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0858(4) 0.3611(3) 0.8070(2) 0.0568(10) Uani 1 1 d . . . . .
H24A H 0.078 0.4119 0.8422 0.068 Uiso 1 1 calc R U . . .
C25 C -0.0034(3) 0.3186(3) 0.7833(2) 0.0506(9) Uani 1 1 d . . . . .
H25A H -0.0829 0.3355 0.7994 0.061 Uiso 1 1 calc R U . . .
C26 C 0.0453(3) 0.2451(2) 0.7303(2) 0.0454(8) Uani 1 1 d . . . . .
H26A H 0.004 0.2047 0.7051 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1651(3) 0.2433(3) 0.7224(2) 0.0489(8) Uani 1 1 d . . . . .
H27A H 0.2192 0.2012 0.6911 0.059 Uiso 1 1 calc R U . . .
C28 C 0.1906(4) 0.3150(3) 0.7692(2) 0.0585(10) Uani 1 1 d . . . . .
H28A H 0.2653 0.33 0.7745 0.07 Uiso 1 1 calc R U . . .
C29 C 0.5047(3) -0.0936(3) 0.2820(2) 0.0449(8) Uani 1 1 d . . . . .
H29A H 0.5096 -0.1264 0.2327 0.067 Uiso 1 1 calc R U . . .
H29B H 0.58 -0.0596 0.2755 0.067 Uiso 1 1 calc R U . . .
H29C H 0.4844 -0.1457 0.3334 0.067 Uiso 1 1 calc R U . . .
C30 C 0.4121(2) -0.0149(2) 0.28888(18) 0.0342(6) Uani 1 1 d . . . . .
C31 C 0.3460(3) -0.0062(2) 0.23077(18) 0.0370(6) Uani 1 1 d . . . . .
H31A H 0.3681 -0.0442 0.1855 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2494(2) 0.0554(2) 0.23622(17) 0.0321(6) Uani 1 1 d . . . . .
C33 C 0.1704(3) 0.0444(3) 0.18306(17) 0.0376(7) Uani 1 1 d . . . . .
C34 C 0.0886(3) 0.1174(3) 0.16976(19) 0.0470(8) Uani 1 1 d . . . . .
H34A H 0.0774 0.1802 0.1911 0.056 Uiso 1 1 calc R U . . .
C35 C 0.0266(3) 0.0818(3) 0.1199(2) 0.0555(10) Uani 1 1 d . . . . .
H35A H -0.0337 0.1165 0.1017 0.067 Uiso 1 1 calc R U . . .
C36 C 0.0680(3) -0.0136(3) 0.1010(2) 0.0474(8) Uani 1 1 d . . . . .
H36A H 0.0405 -0.0544 0.0682 0.057 Uiso 1 1 calc R U . . .
C37 C 0.1580(3) -0.0385(3) 0.1396(2) 0.0431(7) Uani 1 1 d . . . . .
H37A H 0.2017 -0.0986 0.1372 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2872(6) 0.2340(4) 0.0044(3) 0.0871(17) Uani 1 1 d . . . . .
H38A H 0.2792 0.2943 0.0293 0.105 Uiso 1 1 calc R U . . .
C39 C 0.2233(5) 0.2068(4) -0.0465(3) 0.0870(16) Uani 1 1 d . . . . .
H39A H 0.1637 0.2454 -0.0623 0.104 Uiso 1 1 calc R U . . .
C40 C 0.2617(4) 0.1119(4) -0.0710(2) 0.0685(13) Uani 1 1 d . . . . .
H40A H 0.2326 0.0763 -0.1065 0.082 Uiso 1 1 calc R U . . .
C41 C 0.3506(3) 0.0790(4) -0.0338(2) 0.0637(11) Uani 1 1 d . . . . .
H41A H 0.3918 0.0176 -0.0386 0.076 Uiso 1 1 calc R U . . .
C42 C 0.3656(4) 0.1574(4) 0.0128(2) 0.0704(13) Uani 1 1 d . . . . .
H42A H 0.4201 0.1572 0.0444 0.085 Uiso 1 1 calc R U . . .
C43 C 0.0143(2) 0.2091(2) 0.41662(18) 0.0328(6) Uani 1 1 d . . . . .
H43A H 0.041 0.2471 0.3608 0.039 Uiso 1 1 calc R U . . .
C44 C -0.1035(2) 0.2044(3) 0.4580(2) 0.0413(7) Uani 1 1 d . . . . .
H44A H -0.1563 0.2394 0.4315 0.05 Uiso 1 1 calc R U . . .
C45 C -0.1433(2) 0.1482(3) 0.5384(2) 0.0416(7) Uani 1 1 d . . . . .
H45A H -0.2241 0.1426 0.5679 0.05 Uiso 1 1 calc R U . . .
C46 C -0.0634(2) 0.1001(2) 0.57562(19) 0.0347(6) Uani 1 1 d . . . . .
H46A H -0.0885 0.0611 0.6312 0.042 Uiso 1 1 calc R U . . .
C47 C 0.1193(3) 0.0040(2) 0.64791(19) 0.0393(7) Uani 1 1 d . . . . .
H47A H 0.0419 -0.0014 0.6846 0.047 Uiso 1 1 calc R U . . .
C48 C 0.2077(3) -0.0435(3) 0.6751(2) 0.0445(8) Uani 1 1 d . . . . .
H48A H 0.1918 -0.0813 0.7309 0.053 Uiso 1 1 calc R U . . .
C49 C 0.3184(3) -0.0360(2) 0.6212(2) 0.0391(7) Uani 1 1 d . . . . .
H49A H 0.38 -0.0705 0.6377 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3377(2) 0.0230(2) 0.54223(19) 0.0363(6) Uani 1 1 d . . . . .
H50A H 0.4149 0.03 0.5053 0.044 Uiso 1 1 calc R U . . .
C51 C 0.1443(2) 0.05997(19) 0.56647(16) 0.0262(5) Uani 1 1 d . . . . .
C52 C 0.0544(2) 0.10958(19) 0.53041(16) 0.0259(5) Uani 1 1 d . . . . .
C53 C 0.4173(4) 0.5745(4) 0.2856(4) 0.0362(11) Uani 0.67 1 d D . P A 1
C54 C 0.3109(5) 0.5837(5) 0.3444(4) 0.0431(14) Uani 0.67 1 d D . P A 1
H54A H 0.289 0.5365 0.3962 0.052 Uiso 0.67 1 calc R U P A 1
C55 C 0.2364(6) 0.6593(5) 0.3296(4) 0.0461(16) Uani 0.67 1 d D . P A 1
H55A H 0.1629 0.6626 0.3698 0.055 Uiso 0.67 1 calc R U P A 1
C56 C 0.2694(6) 0.7294(5) 0.2566(4) 0.0500(17) Uani 0.67 1 d D . P A 1
H56A H 0.2201 0.7837 0.2471 0.06 Uiso 0.67 1 calc R U P A 1
C57 C 0.3735(7) 0.7218(5) 0.1967(4) 0.0456(15) Uani 0.67 1 d D . P A 1
H57A H 0.3948 0.7693 0.145 0.055 Uiso 0.67 1 calc R U P A 1
C58 C 0.4455(5) 0.6468(5) 0.2112(4) 0.0429(13) Uani 0.67 1 d D . P A 1
H58A H 0.5176 0.6432 0.1696 0.051 Uiso 0.67 1 calc R U P A 1
C59 C 0.4958(5) 0.4902(4) 0.3011(4) 0.0531(13) Uani 0.67 1 d D . P A 1
H59A H 0.5662 0.4964 0.2529 0.08 Uiso 0.67 1 calc R U P A 1
H59B H 0.5173 0.4953 0.3527 0.08 Uiso 0.67 1 calc R U P A 1
H59C H 0.4553 0.4236 0.308 0.08 Uiso 0.67 1 calc R U P A 1
C532 C 0.3052(17) 0.6293(17) 0.3151(12) 0.059(2) Uiso 0.2 1 d D U P B 2
C542 C 0.3224(19) 0.7020(17) 0.2425(13) 0.059(2) Uiso 0.2 1 d D U P B 2
H54B H 0.2615 0.7474 0.2395 0.07 Uiso 0.2 1 calc R U P B 2
C552 C 0.4192(18) 0.7135(19) 0.1754(14) 0.059(2) Uiso 0.2 1 d D U P B 2
H55B H 0.426 0.7629 0.1259 0.07 Uiso 0.2 1 calc R U P B 2
C562 C 0.5042(18) 0.6513(15) 0.1833(13) 0.059(2) Uiso 0.2 1 d D U P B 2
H56B H 0.5778 0.6618 0.1415 0.07 Uiso 0.2 1 calc R U P B 2
C572 C 0.4878(17) 0.5722(14) 0.2504(12) 0.059(2) Uiso 0.2 1 d D U P B 2
H57B H 0.5449 0.5218 0.2489 0.07 Uiso 0.2 1 calc R U P B 2
C582 C 0.3938(19) 0.5637(19) 0.3182(13) 0.059(2) Uiso 0.2 1 d D U P B 2
H58B H 0.3885 0.5136 0.3671 0.07 Uiso 0.2 1 calc R U P B 2
C592 C 0.1982(16) 0.6154(16) 0.3881(12) 0.059(2) Uiso 0.2 1 d D U P B 2
H59D H 0.1428 0.6669 0.3776 0.088 Uiso 0.2 1 calc R U P B 2
H59E H 0.163 0.5464 0.3954 0.088 Uiso 0.2 1 calc R U P B 2
H59F H 0.2184 0.6237 0.4396 0.088 Uiso 0.2 1 calc R U P B 2
C533 C 0.424(4) 0.628(3) 0.220(3) 0.073(7) Uiso 0.13 1 d D U P C 3
C543 C 0.379(3) 0.550(3) 0.288(2) 0.073(7) Uiso 0.13 1 d D U P C 3
H54C H 0.4141 0.4853 0.2901 0.088 Uiso 0.13 1 calc R U P C 3
C553 C 0.286(4) 0.564(3) 0.353(3) 0.073(7) Uiso 0.13 1 d D U P C 3
H55C H 0.2522 0.5096 0.3978 0.088 Uiso 0.13 1 calc R U P C 3
C563 C 0.242(5) 0.658(4) 0.352(3) 0.073(7) Uiso 0.13 1 d D U P C 3
H56C H 0.1885 0.6741 0.4014 0.088 Uiso 0.13 1 calc R U P C 3
C573 C 0.273(4) 0.730(4) 0.279(3) 0.073(7) Uiso 0.13 1 d D U P C 3
H57C H 0.2243 0.7858 0.2723 0.088 Uiso 0.13 1 calc R U P C 3
C583 C 0.371(4) 0.721(3) 0.218(3) 0.073(7) Uiso 0.13 1 d D U P C 3
H58C H 0.4038 0.778 0.1753 0.088 Uiso 0.13 1 calc R U P C 3
C593 C 0.521(3) 0.611(3) 0.145(2) 0.073(7) Uiso 0.13 1 d D U P C 3
H59G H 0.5258 0.5373 0.1447 0.11 Uiso 0.13 1 d R U P C 3
H59H H 0.5944 0.639 0.1492 0.11 Uiso 0.13 1 d R U P C 3
H59I H 0.5054 0.6457 0.0933 0.11 Uiso 0.13 1 d R U P C 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ho1 O2 2.2943(18) . ?
Ho1 O3 2.2973(19) . ?
Ho1 O4 2.3111(18) . ?
Ho1 O6 2.3129(19) . ?
Ho1 O1 2.3227(19) . ?
Ho1 O5 2.3377(18) . ?
Ho1 N1 2.552(2) . ?
Ho1 N2 2.560(2) . ?
Fe1 C10 2.023(4) . ?
Fe1 C11 2.024(4) . ?
Fe1 C12 2.027(4) . ?
Fe1 C9 2.031(4) . ?
Fe1 C5 2.038(3) . ?
Fe1 C14 2.039(4) . ?
Fe1 C6 2.041(3) . ?
Fe1 C8 2.043(4) . ?
Fe1 C7 2.046(4) . ?
Fe1 C13 2.053(4) . ?
Fe2 C23 2.022(3) . ?
Fe2 C28 2.023(3) . ?
Fe2 C19 2.024(3) . ?
Fe2 C24 2.031(3) . ?
Fe2 C25 2.033(3) . ?
Fe2 C26 2.038(3) . ?
Fe2 C27 2.040(3) . ?
Fe2 C22 2.040(3) . ?
Fe2 C20 2.045(3) . ?
Fe2 C21 2.052(3) . ?
Fe3 C42 2.023(4) . ?
Fe3 C33 2.025(3) . ?
Fe3 C37 2.025(3) . ?
Fe3 C41 2.035(4) . ?
Fe3 C39 2.036(4) . ?
Fe3 C34 2.036(3) . ?
Fe3 C38 2.036(5) . ?
Fe3 C40 2.037(3) . ?
Fe3 C36 2.042(4) . ?
Fe3 C35 2.045(4) . ?
O1 C2 1.260(4) . ?
O2 C4 1.251(4) . ?
O3 C16 1.266(4) . ?
O4 C18 1.252(3) . ?
O5 C30 1.270(3) . ?
O6 C32 1.274(3) . ?
N1 C43 1.337(3) . ?
N1 C52 1.339(3) . ?
N2 C50 1.339(3) . ?
N2 C51 1.349(3) . ?
C1 C2 1.516(4) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C3 1.414(4) . ?
C3 C4 1.398(4) . ?
C3 H3A 0.95 . ?
C4 C5 1.496(4) . ?
C5 C6 1.403(5) . ?
C5 C9 1.443(5) . ?
C6 C7 1.414(5) . ?
C6 H6A 0.95 . ?
C7 C8 1.408(6) . ?
C7 H7A 0.95 . ?
C8 C9 1.419(5) . ?
C8 H8A 0.95 . ?
C9 H9A 0.95 . ?
C10 C11 1.407(7) . ?
C10 C14 1.422(6) . ?
C10 H10A 0.95 . ?
C11 C12 1.414(7) . ?
C11 H11A 0.95 . ?
C12 C13 1.383(7) . ?
C12 H12A 0.95 . ?
C13 C14 1.391(7) . ?
C13 H13A 0.95 . ?
C14 H14A 0.95 . ?
C15 C16 1.505(4) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.391(4) . ?
C17 C18 1.411(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.483(4) . ?
C19 C20 1.425(4) . ?
C19 C23 1.435(4) . ?
C20 C21 1.422(4) . ?
C20 H20A 0.95 . ?
C21 C22 1.407(5) . ?
C21 H21A 0.95 . ?
C22 C23 1.421(4) . ?
C22 H22A 0.95 . ?
C23 H23A 0.95 . ?
C24 C25 1.391(6) . ?
C24 C28 1.419(6) . ?
C24 H24A 0.95 . ?
C25 C26 1.430(5) . ?
C25 H25A 0.95 . ?
C26 C27 1.405(5) . ?
C26 H26A 0.95 . ?
C27 C28 1.407(6) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?
C29 C30 1.510(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.410(4) . ?
C31 C32 1.403(4) . ?
C31 H31A 0.95 . ?
C32 C33 1.494(4) . ?
C33 C34 1.410(5) . ?
C33 C37 1.440(5) . ?
C34 C35 1.398(5) . ?
C34 H34A 0.95 . ?
C35 C36 1.402(5) . ?
C35 H35A 0.95 . ?
C36 C37 1.419(5) . ?
C36 H36A 0.95 . ?
C37 H37A 0.95 . ?
C38 C39 1.384(8) . ?
C38 C42 1.395(7) . ?
C38 H38A 0.95 . ?
C39 C40 1.417(7) . ?
C39 H39A 0.95 . ?
C40 C41 1.415(6) . ?
C40 H40A 0.95 . ?
C41 C42 1.435(6) . ?
C41 H41A 0.95 . ?
C42 H42A 0.95 . ?
C43 C44 1.381(4) . ?
C43 H43A 0.95 . ?
C44 C45 1.377(5) . ?
C44 H44A 0.95 . ?
C45 C46 1.383(4) . ?
C45 H45A 0.95 . ?
C46 C52 1.394(3) . ?
C46 H46A 0.95 . ?
C47 C48 1.379(4) . ?
C47 C51 1.389(4) . ?
C47 H47A 0.95 . ?
C48 C49 1.369(4) . ?
C48 H48A 0.95 . ?
C49 C50 1.376(4) . ?
C49 H49A 0.95 . ?
C50 H50A 0.95 . ?
C51 C52 1.481(4) . ?
C53 C54 1.388(7) . ?
C53 C58 1.395(8) . ?
C53 C59 1.493(7) . ?
C54 C55 1.376(8) . ?
C54 H54A 0.95 . ?
C55 C56 1.364(8) . ?
C55 H55A 0.95 . ?
C56 C57 1.375(9) . ?
C56 H56A 0.95 . ?
C57 C58 1.348(9) . ?
C57 H57A 0.95 . ?
C58 H58A 0.95 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C532 C582 1.375(18) . ?
C532 C542 1.384(17) . ?
C532 C592 1.483(16) . ?
C542 C552 1.353(17) . ?
C542 H54B 0.95 . ?
C552 C562 1.328(18) . ?
C552 H55B 0.95 . ?
C562 C572 1.372(17) . ?
C562 H56B 0.95 . ?
C572 C582 1.340(17) . ?
C572 H57B 0.95 . ?
C582 H58B 0.95 . ?
C592 H59D 0.98 . ?
C592 H59E 0.98 . ?
C592 H59F 0.98 . ?
C533 C583 1.38(2) . ?
C533 C543 1.393(18) . ?
C533 C593 1.479(18) . ?
C543 C553 1.349(19) . ?
C543 H54C 0.95 . ?
C553 C563 1.34(2) . ?
C553 H55C 0.95 . ?
C563 C573 1.37(2) . ?
C563 H56C 0.95 . ?
C573 C583 1.34(2) . ?
C573 H57C 0.95 . ?
C583 H58C 0.95 . ?
C593 H59G 0.98 . ?
C593 H59H 0.98 . ?
C593 H59I 0.98 . ?

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 Ho1 O3 77.42(7) . . ?
O2 Ho1 O4 120.19(7) . . ?
O3 Ho1 O4 73.45(7) . . ?
O2 Ho1 O6 84.70(7) . . ?
O3 Ho1 O6 153.78(7) . . ?
O4 Ho1 O6 132.65(6) . . ?
O2 Ho1 O1 74.33(7) . . ?
O3 Ho1 O1 117.22(7) . . ?
O4 Ho1 O1 74.61(7) . . ?
O6 Ho1 O1 75.09(7) . . ?
O2 Ho1 O5 75.35(7) . . ?
O3 Ho1 O5 83.26(7) . . ?
O4 Ho1 O5 147.04(7) . . ?
O6 Ho1 O5 73.69(7) . . ?
O1 Ho1 O5 137.92(7) . . ?
O2 Ho1 N1 152.53(7) . . ?
O3 Ho1 N1 129.06(7) . . ?
O4 Ho1 N1 69.49(7) . . ?
O6 Ho1 N1 72.42(7) . . ?
O1 Ho1 N1 85.02(7) . . ?
O5 Ho1 N1 111.13(7) . . ?
O2 Ho1 N2 141.11(7) . . ?
O3 Ho1 N2 77.68(7) . . ?
O4 Ho1 N2 79.91(7) . . ?
O6 Ho1 N2 106.22(7) . . ?
O1 Ho1 N2 144.30(7) . . ?
O5 Ho1 N2 72.45(7) . . ?
N1 Ho1 N2 62.58(7) . . ?
C10 Fe1 C11 40.68(19) . . ?
C10 Fe1 C12 68.2(2) . . ?
C11 Fe1 C12 40.85(19) . . ?
C10 Fe1 C9 133.01(17) . . ?
C11 Fe1 C9 109.08(18) . . ?
C12 Fe1 C9 115.22(19) . . ?
C10 Fe1 C5 109.37(15) . . ?
C11 Fe1 C5 115.71(15) . . ?
C12 Fe1 C5 147.72(19) . . ?
C9 Fe1 C5 41.53(13) . . ?
C10 Fe1 C14 41.00(17) . . ?
C11 Fe1 C14 68.05(18) . . ?
C12 Fe1 C14 66.9(2) . . ?
C9 Fe1 C14 173.36(18) . . ?
C5 Fe1 C14 133.52(18) . . ?
C10 Fe1 C6 115.11(17) . . ?
C11 Fe1 C6 146.65(16) . . ?
C12 Fe1 C6 171.31(19) . . ?
C9 Fe1 C6 68.98(16) . . ?
C5 Fe1 C6 40.24(14) . . ?
C14 Fe1 C6 109.86(18) . . ?
C10 Fe1 C8 172.5(2) . . ?
C11 Fe1 C8 133.0(2) . . ?
C12 Fe1 C8 109.42(19) . . ?
C9 Fe1 C8 40.77(15) . . ?
C5 Fe1 C8 68.54(12) . . ?
C14 Fe1 C8 145.50(18) . . ?
C6 Fe1 C8 68.31(16) . . ?
C10 Fe1 C7 146.43(19) . . ?
C11 Fe1 C7 172.01(19) . . ?
C12 Fe1 C7 132.55(19) . . ?
C9 Fe1 C7 68.38(17) . . ?
C5 Fe1 C7 67.83(14) . . ?
C14 Fe1 C7 115.30(18) . . ?
C6 Fe1 C7 40.48(13) . . ?
C8 Fe1 C7 40.28(17) . . ?
C10 Fe1 C13 68.27(19) . . ?
C11 Fe1 C13 68.01(18) . . ?
C12 Fe1 C13 39.62(19) . . ?
C9 Fe1 C13 145.68(18) . . ?
C5 Fe1 C13 171.84(18) . . ?
C14 Fe1 C13 39.74(19) . . ?
C6 Fe1 C13 132.85(18) . . ?
C8 Fe1 C13 114.83(17) . . ?
C7 Fe1 C13 109.50(18) . . ?
C23 Fe2 C28 105.95(15) . . ?
C23 Fe2 C19 41.55(11) . . ?
C28 Fe2 C19 122.29(14) . . ?
C23 Fe2 C24 121.91(15) . . ?
C28 Fe2 C24 40.99(17) . . ?
C19 Fe2 C24 158.93(15) . . ?
C23 Fe2 C25 158.30(14) . . ?
C28 Fe2 C25 68.09(16) . . ?
C19 Fe2 C25 159.32(14) . . ?
C24 Fe2 C25 40.03(16) . . ?
C23 Fe2 C26 158.00(13) . . ?
C28 Fe2 C26 68.07(16) . . ?
C19 Fe2 C26 122.34(13) . . ?
C24 Fe2 C26 68.37(15) . . ?
C25 Fe2 C26 41.14(14) . . ?
C23 Fe2 C27 121.51(14) . . ?
C28 Fe2 C27 40.54(16) . . ?
C19 Fe2 C27 106.90(13) . . ?
C24 Fe2 C27 68.57(16) . . ?
C25 Fe2 C27 68.41(15) . . ?
C26 Fe2 C27 40.31(14) . . ?
C23 Fe2 C22 40.96(12) . . ?
C28 Fe2 C22 121.64(16) . . ?
C19 Fe2 C22 69.16(11) . . ?
C24 Fe2 C22 106.76(15) . . ?
C25 Fe2 C22 122.98(14) . . ?
C26 Fe2 C22 160.27(14) . . ?
C27 Fe2 C22 157.60(15) . . ?
C23 Fe2 C20 69.01(13) . . ?
C28 Fe2 C20 159.64(15) . . ?
C19 Fe2 C20 40.98(11) . . ?
C24 Fe2 C20 158.42(15) . . ?
C25 Fe2 C20 123.75(15) . . ?
C26 Fe2 C20 108.81(14) . . ?
C27 Fe2 C20 124.06(14) . . ?
C22 Fe2 C20 68.27(12) . . ?
C23 Fe2 C21 68.61(13) . . ?
C28 Fe2 C21 157.66(16) . . ?
C19 Fe2 C21 68.89(11) . . ?
C24 Fe2 C21 122.15(15) . . ?
C25 Fe2 C21 108.52(15) . . ?
C26 Fe2 C21 124.90(15) . . ?
C27 Fe2 C21 160.75(15) . . ?
C22 Fe2 C21 40.22(14) . . ?
C20 Fe2 C21 40.62(11) . . ?
C42 Fe3 C33 107.33(15) . . ?
C42 Fe3 C37 122.72(18) . . ?
C33 Fe3 C37 41.66(13) . . ?
C42 Fe3 C41 41.41(17) . . ?
C33 Fe3 C41 125.32(16) . . ?
C37 Fe3 C41 108.60(17) . . ?
C42 Fe3 C39 67.4(2) . . ?
C33 Fe3 C39 154.04(19) . . ?
C37 Fe3 C39 162.59(19) . . ?
C41 Fe3 C39 68.7(2) . . ?
C42 Fe3 C34 123.44(16) . . ?
C33 Fe3 C34 40.63(13) . . ?
C37 Fe3 C34 68.83(14) . . ?
C41 Fe3 C34 161.55(15) . . ?
C39 Fe3 C34 119.39(19) . . ?
C42 Fe3 C38 40.2(2) . . ?
C33 Fe3 C38 119.73(17) . . ?
C37 Fe3 C38 156.89(19) . . ?
C41 Fe3 C38 68.9(2) . . ?
C39 Fe3 C38 39.7(2) . . ?
C34 Fe3 C38 105.88(19) . . ?
C42 Fe3 C40 68.08(16) . . ?
C33 Fe3 C40 163.29(18) . . ?
C37 Fe3 C40 126.13(18) . . ?
C41 Fe3 C40 40.66(17) . . ?
C39 Fe3 C40 40.71(19) . . ?
C34 Fe3 C40 155.43(17) . . ?
C38 Fe3 C40 67.9(2) . . ?
C42 Fe3 C36 159.1(2) . . ?
C33 Fe3 C36 68.91(13) . . ?
C37 Fe3 C36 40.84(14) . . ?
C41 Fe3 C36 122.91(16) . . ?
C39 Fe3 C36 125.1(2) . . ?
C34 Fe3 C36 67.91(14) . . ?
C38 Fe3 C36 159.8(2) . . ?
C40 Fe3 C36 109.29(16) . . ?
C42 Fe3 C35 159.26(19) . . ?
C33 Fe3 C35 68.14(13) . . ?
C37 Fe3 C35 68.27(14) . . ?
C41 Fe3 C35 157.53(16) . . ?
C39 Fe3 C35 107.3(2) . . ?
C34 Fe3 C35 40.05(14) . . ?
C38 Fe3 C35 123.0(2) . . ?
C40 Fe3 C35 121.94(16) . . ?
C36 Fe3 C35 40.13(15) . . ?
C2 O1 Ho1 133.10(19) . . ?
C4 O2 Ho1 135.55(19) . . ?
C16 O3 Ho1 135.96(17) . . ?
C18 O4 Ho1 137.02(17) . . ?
C30 O5 Ho1 131.47(18) . . ?
C32 O6 Ho1 132.97(18) . . ?
C43 N1 C52 118.3(2) . . ?
C43 N1 Ho1 118.85(17) . . ?
C52 N1 Ho1 122.63(16) . . ?
C50 N2 C51 117.9(2) . . ?
C50 N2 Ho1 119.72(18) . . ?
C51 N2 Ho1 122.25(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.1(3) . . ?
O1 C2 C1 115.4(3) . . ?
C3 C2 C1 118.4(3) . . ?
C4 C3 C2 123.4(3) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
O2 C4 C3 124.8(3) . . ?
O2 C4 C5 115.6(3) . . ?
C3 C4 C5 119.6(3) . . ?
C6 C5 C9 108.2(3) . . ?
C6 C5 C4 124.1(3) . . ?
C9 C5 C4 127.7(3) . . ?
C6 C5 Fe1 70.00(18) . . ?
C9 C5 Fe1 68.97(18) . . ?
C4 C5 Fe1 126.1(2) . . ?
C5 C6 C7 108.0(3) . . ?
C5 C6 Fe1 69.76(19) . . ?
C7 C6 Fe1 69.9(2) . . ?
C5 C6 H6A 126 . . ?
C7 C6 H6A 126 . . ?
Fe1 C6 H6A 125.9 . . ?
C8 C7 C6 108.7(3) . . ?
C8 C7 Fe1 69.7(2) . . ?
C6 C7 Fe1 69.6(2) . . ?
C8 C7 H7A 125.7 . . ?
C6 C7 H7A 125.7 . . ?
Fe1 C7 H7A 126.6 . . ?
C7 C8 C9 108.3(3) . . ?
C7 C8 Fe1 70.0(2) . . ?
C9 C8 Fe1 69.2(2) . . ?
C7 C8 H8A 125.9 . . ?
C9 C8 H8A 125.9 . . ?
Fe1 C8 H8A 126.6 . . ?
C8 C9 C5 106.8(4) . . ?
C8 C9 Fe1 70.1(2) . . ?
C5 C9 Fe1 69.50(19) . . ?
C8 C9 H9A 126.6 . . ?
C5 C9 H9A 126.6 . . ?
Fe1 C9 H9A 125.4 . . ?
C11 C10 C14 106.9(4) . . ?
C11 C10 Fe1 69.7(2) . . ?
C14 C10 Fe1 70.1(2) . . ?
C11 C10 H10A 126.5 . . ?
C14 C10 H10A 126.5 . . ?
Fe1 C10 H10A 125.3 . . ?
C10 C11 C12 107.3(4) . . ?
C10 C11 Fe1 69.6(2) . . ?
C12 C11 Fe1 69.7(2) . . ?
C10 C11 H11A 126.4 . . ?
C12 C11 H11A 126.4 . . ?
Fe1 C11 H11A 125.9 . . ?
C13 C12 C11 109.2(4) . . ?
C13 C12 Fe1 71.2(3) . . ?
C11 C12 Fe1 69.5(2) . . ?
C13 C12 H12A 125.4 . . ?
C11 C12 H12A 125.4 . . ?
Fe1 C12 H12A 125.5 . . ?
C12 C13 C14 107.8(4) . . ?
C12 C13 Fe1 69.2(2) . . ?
C14 C13 Fe1 69.6(2) . . ?
C12 C13 H13A 126.1 . . ?
C14 C13 H13A 126.1 . . ?
Fe1 C13 H13A 126.7 . . ?
C13 C14 C10 108.8(4) . . ?
C13 C14 Fe1 70.7(2) . . ?
C10 C14 Fe1 68.9(2) . . ?
C13 C14 H14A 125.6 . . ?
C10 C14 H14A 125.6 . . ?
Fe1 C14 H14A 126.4 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 125.8(3) . . ?
O3 C16 C15 115.4(3) . . ?
C17 C16 C15 118.8(3) . . ?
C16 C17 C18 123.1(3) . . ?
C16 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
O4 C18 C17 124.3(2) . . ?
O4 C18 C19 115.8(2) . . ?
C17 C18 C19 119.9(3) . . ?
C20 C19 C23 107.3(2) . . ?
C20 C19 C18 123.4(3) . . ?
C23 C19 C18 129.3(3) . . ?
C20 C19 Fe2 70.28(15) . . ?
C23 C19 Fe2 69.12(15) . . ?
C18 C19 Fe2 123.63(18) . . ?
C21 C20 C19 108.2(3) . . ?
C21 C20 Fe2 69.97(17) . . ?
C19 C20 Fe2 68.74(15) . . ?
C21 C20 H20A 125.9 . . ?
C19 C20 H20A 125.9 . . ?
Fe2 C20 H20A 126.9 . . ?
C22 C21 C20 108.2(3) . . ?
C22 C21 Fe2 69.42(18) . . ?
C20 C21 Fe2 69.40(16) . . ?
C22 C21 H21A 125.9 . . ?
C20 C21 H21A 125.9 . . ?
Fe2 C21 H21A 126.9 . . ?
C21 C22 C23 108.6(3) . . ?
C21 C22 Fe2 70.36(18) . . ?
C23 C22 Fe2 68.83(17) . . ?
C21 C22 H22A 125.7 . . ?
C23 C22 H22A 125.7 . . ?
Fe2 C22 H22A 126.7 . . ?
C22 C23 C19 107.7(3) . . ?
C22 C23 Fe2 70.21(18) . . ?
C19 C23 Fe2 69.33(16) . . ?
C22 C23 H23A 126.1 . . ?
C19 C23 H23A 126.1 . . ?
Fe2 C23 H23A 125.9 . . ?
C25 C24 C28 107.8(3) . . ?
C25 C24 Fe2 70.07(19) . . ?
C28 C24 Fe2 69.17(19) . . ?
C25 C24 H24A 126.1 . . ?
C28 C24 H24A 126.1 . . ?
Fe2 C24 H24A 126.2 . . ?
C24 C25 C26 108.2(3) . . ?
C24 C25 Fe2 69.9(2) . . ?
C26 C25 Fe2 69.60(18) . . ?
C24 C25 H25A 125.9 . . ?
C26 C25 H25A 125.9 . . ?
Fe2 C25 H25A 126.2 . . ?
C27 C26 C25 107.7(3) . . ?
C27 C26 Fe2 69.91(19) . . ?
C25 C26 Fe2 69.26(18) . . ?
C27 C26 H26A 126.1 . . ?
C25 C26 H26A 126.1 . . ?
Fe2 C26 H26A 126.2 . . ?
C26 C27 C28 107.8(3) . . ?
C26 C27 Fe2 69.78(19) . . ?
C28 C27 Fe2 69.1(2) . . ?
C26 C27 H27A 126.1 . . ?
C28 C27 H27A 126.1 . . ?
Fe2 C27 H27A 126.6 . . ?
C27 C28 C24 108.4(4) . . ?
C27 C28 Fe2 70.4(2) . . ?
C24 C28 Fe2 69.8(2) . . ?
C27 C28 H28A 125.8 . . ?
C24 C28 H28A 125.8 . . ?
Fe2 C28 H28A 125.6 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 C31 124.7(3) . . ?
O5 C30 C29 117.1(3) . . ?
C31 C30 C29 118.1(3) . . ?
C32 C31 C30 123.5(3) . . ?
C32 C31 H31A 118.2 . . ?
C30 C31 H31A 118.2 . . ?
O6 C32 C31 125.3(3) . . ?
O6 C32 C33 114.7(3) . . ?
C31 C32 C33 119.9(3) . . ?
C34 C33 C37 107.3(3) . . ?
C34 C33 C32 123.4(3) . . ?
C37 C33 C32 129.3(3) . . ?
C34 C33 Fe3 70.11(17) . . ?
C37 C33 Fe3 69.17(17) . . ?
C32 C33 Fe3 127.6(2) . . ?
C35 C34 C33 108.6(3) . . ?
C35 C34 Fe3 70.33(19) . . ?
C33 C34 Fe3 69.26(17) . . ?
C35 C34 H34A 125.7 . . ?
C33 C34 H34A 125.7 . . ?
Fe3 C34 H34A 126.3 . . ?
C34 C35 C36 108.9(3) . . ?
C34 C35 Fe3 69.6(2) . . ?
C36 C35 Fe3 69.8(2) . . ?
C34 C35 H35A 125.6 . . ?
C36 C35 H35A 125.6 . . ?
Fe3 C35 H35A 126.6 . . ?
C35 C36 C37 108.1(3) . . ?
C35 C36 Fe3 70.1(2) . . ?
C37 C36 Fe3 68.95(19) . . ?
C35 C36 H36A 125.9 . . ?
C37 C36 H36A 125.9 . . ?
Fe3 C36 H36A 126.6 . . ?
C36 C37 C33 107.2(3) . . ?
C36 C37 Fe3 70.2(2) . . ?
C33 C37 Fe3 69.16(18) . . ?
C36 C37 H37A 126.4 . . ?
C33 C37 H37A 126.4 . . ?
Fe3 C37 H37A 125.8 . . ?
C39 C38 C42 108.2(5) . . ?
C39 C38 Fe3 70.1(3) . . ?
C42 C38 Fe3 69.4(3) . . ?
C39 C38 H38A 125.9 . . ?
C42 C38 H38A 125.9 . . ?
Fe3 C38 H38A 126.2 . . ?
C38 C39 C40 108.6(5) . . ?
C38 C39 Fe3 70.1(3) . . ?
C40 C39 Fe3 69.7(2) . . ?
C38 C39 H39A 125.7 . . ?
C40 C39 H39A 125.7 . . ?
Fe3 C39 H39A 126 . . ?
C41 C40 C39 108.4(4) . . ?
C41 C40 Fe3 69.6(2) . . ?
C39 C40 Fe3 69.6(2) . . ?
C41 C40 H40A 125.8 . . ?
C39 C40 H40A 125.8 . . ?
Fe3 C40 H40A 126.6 . . ?
C40 C41 C42 105.8(5) . . ?
C40 C41 Fe3 69.7(2) . . ?
C42 C41 Fe3 68.8(2) . . ?
C40 C41 H41A 127.1 . . ?
C42 C41 H41A 127.1 . . ?
Fe3 C41 H41A 125.9 . . ?
C38 C42 C41 109.0(4) . . ?
C38 C42 Fe3 70.4(3) . . ?
C41 C42 Fe3 69.8(2) . . ?
C38 C42 H42A 125.5 . . ?
C41 C42 H42A 125.5 . . ?
Fe3 C42 H42A 125.9 . . ?
N1 C43 C44 123.0(3) . . ?
N1 C43 H43A 118.5 . . ?
C44 C43 H43A 118.5 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44A 120.6 . . ?
C43 C44 H44A 120.6 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 H45A 120.6 . . ?
C46 C45 H45A 120.6 . . ?
C45 C46 C52 119.0(3) . . ?
C45 C46 H46A 120.5 . . ?
C52 C46 H46A 120.5 . . ?
C48 C47 C51 119.4(3) . . ?
C48 C47 H47A 120.3 . . ?
C51 C47 H47A 120.3 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C50 117.9(3) . . ?
C48 C49 H49A 121.1 . . ?
C50 C49 H49A 121.1 . . ?
N2 C50 C49 123.9(3) . . ?
N2 C50 H50A 118 . . ?
C49 C50 H50A 118 . . ?
N2 C51 C47 121.2(2) . . ?
N2 C51 C52 115.5(2) . . ?
C47 C51 C52 123.3(2) . . ?
N1 C52 C46 122.0(2) . . ?
N1 C52 C51 116.3(2) . . ?
C46 C52 C51 121.8(2) . . ?
C54 C53 C58 116.5(5) . . ?
C54 C53 C59 121.4(5) . . ?
C58 C53 C59 122.1(5) . . ?
C55 C54 C53 121.8(6) . . ?
C55 C54 H54A 119.1 . . ?
C53 C54 H54A 119.1 . . ?
C56 C55 C54 119.3(6) . . ?
C56 C55 H55A 120.4 . . ?
C54 C55 H55A 120.4 . . ?
C55 C56 C57 120.4(6) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C58 C57 C56 120.0(5) . . ?
C58 C57 H57A 120 . . ?
C56 C57 H57A 120 . . ?
C57 C58 C53 122.0(5) . . ?
C57 C58 H58A 119 . . ?
C53 C58 H58A 119 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C582 C532 C542 116.7(15) . . ?
C582 C532 C592 118.1(16) . . ?
C542 C532 C592 125.2(18) . . ?
C552 C542 C532 125.1(18) . . ?
C552 C542 H54B 117.4 . . ?
C532 C542 H54B 117.4 . . ?
C562 C552 C542 115.7(19) . . ?
C562 C552 H55B 122.1 . . ?
C542 C552 H55B 122.1 . . ?
C552 C562 C572 121.3(18) . . ?
C552 C562 H56B 119.4 . . ?
C572 C562 H56B 119.4 . . ?
C582 C572 C562 122.1(18) . . ?
C582 C572 H57B 119 . . ?
C562 C572 H57B 119 . . ?
C572 C582 C532 118.3(17) . . ?
C572 C582 H58B 120.9 . . ?
C532 C582 H58B 120.9 . . ?
C532 C592 H59D 109.5 . . ?
C532 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C532 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?
C583 C533 C543 118(2) . . ?
C583 C533 C593 120(2) . . ?
C543 C533 C593 122(2) . . ?
C553 C543 C533 121(2) . . ?
C553 C543 H54C 119.4 . . ?
C533 C543 H54C 119.4 . . ?
C563 C553 C543 118(2) . . ?
C563 C553 H55C 120.8 . . ?
C543 C553 H55C 120.8 . . ?
C553 C563 C573 121(3) . . ?
C553 C563 H56C 119.7 . . ?
C573 C563 H56C 119.7 . . ?
C583 C573 C563 120(3) . . ?
C583 C573 H57C 120.1 . . ?
C563 C573 H57C 120.1 . . ?
C573 C583 C533 119(2) . . ?
C573 C583 H58C 120.5 . . ?
C533 C583 H58C 120.5 . . ?
C533 C593 H59G 108.8 . . ?
C533 C593 H59H 110 . . ?
H59G C593 H59H 109.5 . . ?
C533 C593 H59I 109.6 . . ?
H59G C593 H59I 109.5 . . ?
H59H C593 H59I 109.5 . . ?

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1411750'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2015-04-17T17:39:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H47 Fe3 N2 O6 Y, C7 H8'
_chemical_formula_sum            'C59 H55 Fe3 N2 O6 Y'
_chemical_formula_weight         1144.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9776(4)
_cell_length_b                   13.3200(5)
_cell_length_c                   16.6051(6)
_cell_angle_alpha                80.8920(10)
_cell_angle_beta                 73.7420(10)
_cell_angle_gamma                89.6080(10)
_cell_volume                     2509.24(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3714
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.72

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1176

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_number            28209
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10262
_reflns_number_gt                5795
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10262
_refine_ls_number_parameters     684
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.121
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.30777(3) 0.19120(3) 0.36809(3) 0.03129(13) Uani 1 1 d . . . . .
Fe1 Fe 0.73859(6) 0.31758(6) 0.09109(5) 0.0530(2) Uani 1 1 d . . . . .
Fe2 Fe 0.12353(6) 0.38642(5) 0.67811(4) 0.03972(19) Uani 1 1 d . . . . .
Fe3 Fe 0.19361(6) 0.08804(6) 0.05900(4) 0.0500(2) Uani 1 1 d . . . . .
O1 O 0.2456(2) 0.3276(2) 0.28890(19) 0.0438(8) Uani 1 1 d . . . . .
O2 O 0.4561(3) 0.2310(2) 0.24581(19) 0.0475(8) Uani 1 1 d . . . . .
O3 O 0.4632(2) 0.2195(2) 0.41764(19) 0.0427(8) Uani 1 1 d . . . . .
O4 O 0.2516(2) 0.3098(2) 0.45793(18) 0.0364(7) Uani 1 1 d . . . . .
O5 O 0.3968(2) 0.0371(2) 0.34776(18) 0.0387(8) Uani 1 1 d . . . . .
O6 O 0.2161(2) 0.1165(2) 0.28613(17) 0.0391(8) Uani 1 1 d . . . . .
N1 N 0.0923(3) 0.1647(3) 0.4494(2) 0.0302(8) Uani 1 1 d . . . . .
N2 N 0.2546(3) 0.0735(3) 0.5119(2) 0.0326(9) Uani 1 1 d . . . . .
C1 C 0.2010(5) 0.4459(4) 0.1818(3) 0.0719(17) Uani 1 1 d . . . . .
H1A H 0.2365 0.4731 0.1216 0.108 Uiso 1 1 calc R U . . .
H1B H 0.1254 0.4126 0.1886 0.108 Uiso 1 1 calc R U . . .
H1C H 0.19 0.5015 0.2151 0.108 Uiso 1 1 calc R U . . .
C2 C 0.2799(4) 0.3691(4) 0.2127(3) 0.0528(14) Uani 1 1 d . . . . .
C3 C 0.3868(4) 0.3519(4) 0.1527(3) 0.0564(14) Uani 1 1 d . . . . .
H3A H 0.404 0.3883 0.0963 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4674(4) 0.2829(4) 0.1740(3) 0.0459(12) Uani 1 1 d . . . . .
C5 C 0.5744(4) 0.2655(4) 0.1061(3) 0.0488(13) Uani 1 1 d . . . . .
C6 C 0.6468(4) 0.1835(4) 0.1145(3) 0.0588(15) Uani 1 1 d . . . . .
H6A H 0.6367 0.1321 0.163 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7377(5) 0.1911(5) 0.0378(4) 0.0688(17) Uani 1 1 d . . . . .
H7A H 0.7993 0.1456 0.026 0.083 Uiso 1 1 calc R U . . .
C8 C 0.7221(5) 0.2757(5) -0.0173(4) 0.0756(19) Uani 1 1 d . . . . .
H8A H 0.7708 0.2976 -0.0732 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6210(5) 0.3246(5) 0.0236(3) 0.0659(16) Uani 1 1 d . . . . .
H9A H 0.5904 0.3849 0.0005 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7409(7) 0.3829(8) 0.1918(5) 0.105(3) Uani 1 1 d . . . . .
H10A H 0.6789 0.3791 0.2426 0.126 Uiso 1 1 calc R U . . .
C11 C 0.7598(7) 0.4564(6) 0.1185(7) 0.098(2) Uani 1 1 d . . . . .
H11A H 0.7127 0.5127 0.1107 0.117 Uiso 1 1 calc R U . . .
C12 C 0.8603(8) 0.4322(7) 0.0590(6) 0.115(3) Uani 1 1 d . . . . .
H12A H 0.8933 0.4692 0.0035 0.138 Uiso 1 1 calc R U . . .
C13 C 0.9015(7) 0.3482(8) 0.0939(8) 0.119(3) Uani 1 1 d . . . . .
H13A H 0.9692 0.3162 0.0658 0.143 Uiso 1 1 calc R U . . .
C14 C 0.8352(10) 0.3140(6) 0.1743(7) 0.106(3) Uani 1 1 d . . . . .
H14A H 0.8481 0.2562 0.2117 0.127 Uiso 1 1 calc R U . . .
C15 C 0.6012(4) 0.2574(4) 0.4857(3) 0.0584(15) Uani 1 1 d . . . . .
H15A H 0.608 0.2987 0.5281 0.088 Uiso 1 1 calc R U . . .
H15B H 0.6113 0.1857 0.5062 0.088 Uiso 1 1 calc R U . . .
H15C H 0.6614 0.2801 0.4321 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4813(4) 0.2693(4) 0.4710(3) 0.0427(12) Uani 1 1 d . . . . .
C17 C 0.4054(4) 0.3325(4) 0.5167(3) 0.0424(12) Uani 1 1 d . . . . .
H17A H 0.4298 0.365 0.5561 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2942(4) 0.3506(3) 0.5072(3) 0.0330(10) Uani 1 1 d . . . . .
C19 C 0.2181(4) 0.4224(3) 0.5549(3) 0.0346(11) Uani 1 1 d . . . . .
C20 C 0.0978(4) 0.4309(3) 0.5615(3) 0.0410(12) Uani 1 1 d . . . . .
H20A H 0.0549 0.3942 0.5346 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0525(5) 0.5030(4) 0.6149(3) 0.0515(13) Uani 1 1 d . . . . .
H21A H -0.0259 0.5231 0.6302 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1437(5) 0.5398(4) 0.6414(3) 0.0515(14) Uani 1 1 d . . . . .
H22A H 0.1374 0.5892 0.6778 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2461(4) 0.4914(3) 0.6051(3) 0.0451(12) Uani 1 1 d . . . . .
H23A H 0.3205 0.5024 0.6126 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0868(6) 0.3587(5) 0.8068(3) 0.0740(18) Uani 1 1 d . . . . .
H24A H 0.0788 0.408 0.8433 0.089 Uiso 1 1 calc R U . . .
C25 C -0.0024(5) 0.3186(4) 0.7811(3) 0.0655(16) Uani 1 1 d . . . . .
H25A H -0.0816 0.3364 0.7965 0.079 Uiso 1 1 calc R U . . .
C26 C 0.0463(5) 0.2464(4) 0.7280(3) 0.0582(15) Uani 1 1 d . . . . .
H26A H 0.0056 0.2068 0.7016 0.07 Uiso 1 1 calc R U . . .
C27 C 0.1649(5) 0.2443(4) 0.7216(3) 0.0609(15) Uani 1 1 d . . . . .
H27A H 0.2192 0.2026 0.6901 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1905(6) 0.3134(5) 0.7693(4) 0.0744(18) Uani 1 1 d . . . . .
H28A H 0.2651 0.3275 0.7753 0.089 Uiso 1 1 calc R U . . .
C29 C 0.5047(4) -0.0930(4) 0.2819(3) 0.0559(14) Uani 1 1 d . . . . .
H29A H 0.5074 -0.1281 0.2338 0.084 Uiso 1 1 calc R U . . .
H29B H 0.5804 -0.0589 0.2731 0.084 Uiso 1 1 calc R U . . .
H29C H 0.4867 -0.1427 0.3345 0.084 Uiso 1 1 calc R U . . .
C30 C 0.4115(4) -0.0150(4) 0.2885(3) 0.0429(12) Uani 1 1 d . . . . .
C31 C 0.3414(4) -0.0103(4) 0.2327(3) 0.0473(13) Uani 1 1 d . . . . .
H31A H 0.3603 -0.0518 0.1896 0.057 Uiso 1 1 calc R U . . .
C32 C 0.2463(4) 0.0513(4) 0.2367(3) 0.0402(12) Uani 1 1 d . . . . .
C33 C 0.1659(4) 0.0377(4) 0.1847(3) 0.0410(12) Uani 1 1 d . . . . .
C34 C 0.0826(4) 0.1095(4) 0.1713(3) 0.0530(14) Uani 1 1 d . . . . .
H34A H 0.0707 0.1721 0.1926 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0204(4) 0.0721(5) 0.1210(3) 0.0624(16) Uani 1 1 d . . . . .
H35A H -0.0408 0.1051 0.1027 0.075 Uiso 1 1 calc R U . . .
C36 C 0.0637(4) -0.0209(4) 0.1028(3) 0.0524(14) Uani 1 1 d . . . . .
H36A H 0.0369 -0.0623 0.0698 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1540(4) -0.0442(4) 0.1411(3) 0.0498(13) Uani 1 1 d . . . . .
H37A H 0.1987 -0.1034 0.1384 0.06 Uiso 1 1 calc R U . . .
C38 C 0.2747(7) 0.2252(6) 0.0051(4) 0.101(2) Uani 1 1 d . . . . .
H38A H 0.2628 0.2854 0.0298 0.121 Uiso 1 1 calc R U . . .
C39 C 0.2137(7) 0.1945(7) -0.0471(4) 0.103(3) Uani 1 1 d . . . . .
H39A H 0.1534 0.2302 -0.0646 0.124 Uiso 1 1 calc R U . . .
C40 C 0.2566(6) 0.1014(6) -0.0694(3) 0.084(2) Uani 1 1 d . . . . .
H40A H 0.2303 0.0631 -0.1047 0.101 Uiso 1 1 calc R U . . .
C41 C 0.3450(5) 0.0744(5) -0.0308(3) 0.0732(18) Uani 1 1 d . . . . .
H41A H 0.3889 0.0149 -0.0348 0.088 Uiso 1 1 calc R U . . .
C42 C 0.3565(5) 0.1527(6) 0.0154(3) 0.0742(19) Uani 1 1 d . . . . .
H42A H 0.4104 0.1554 0.0476 0.089 Uiso 1 1 calc R U . . .
C43 C 0.0136(4) 0.2113(3) 0.4151(3) 0.0407(12) Uani 1 1 d . . . . .
H43A H 0.0399 0.2498 0.3596 0.049 Uiso 1 1 calc R U . . .
C44 C -0.1028(4) 0.2065(4) 0.4555(3) 0.0506(13) Uani 1 1 d . . . . .
H44A H -0.1557 0.2415 0.4288 0.061 Uiso 1 1 calc R U . . .
C45 C -0.1420(4) 0.1504(4) 0.5351(3) 0.0509(14) Uani 1 1 d . . . . .
H45A H -0.2228 0.1451 0.5642 0.061 Uiso 1 1 calc R U . . .
C46 C -0.0626(4) 0.1013(3) 0.5730(3) 0.0423(12) Uani 1 1 d . . . . .
H46A H -0.0875 0.0619 0.6282 0.051 Uiso 1 1 calc R U . . .
C47 C 0.1213(4) 0.0058(4) 0.6448(3) 0.0492(13) Uani 1 1 d . . . . .
H47A H 0.044 0.0002 0.6813 0.059 Uiso 1 1 calc R U . . .
C48 C 0.2085(4) -0.0412(4) 0.6728(3) 0.0524(14) Uani 1 1 d . . . . .
H48A H 0.1927 -0.0793 0.7285 0.063 Uiso 1 1 calc R U . . .
C49 C 0.3196(4) -0.0323(4) 0.6185(3) 0.0455(12) Uani 1 1 d . . . . .
H49A H 0.3817 -0.0659 0.6353 0.055 Uiso 1 1 calc R U . . .
C50 C 0.3388(4) 0.0258(4) 0.5402(3) 0.0425(12) Uani 1 1 d . . . . .
H50A H 0.416 0.0329 0.5036 0.051 Uiso 1 1 calc R U . . .
C51 C 0.1448(3) 0.0615(3) 0.5639(3) 0.0334(10) Uani 1 1 d . . . . .
C52 C 0.0543(3) 0.1115(3) 0.5277(3) 0.0308(10) Uani 1 1 d . . . . .
C53 C 0.4147(12) 0.5689(12) 0.2887(8) 0.042(4) Uani 0.45 1 d D . P A 1
C54 C 0.3011(15) 0.5788(16) 0.3442(10) 0.061(5) Uani 0.45 1 d D . P A 1
H54A H 0.2711 0.5274 0.3922 0.073 Uiso 0.45 1 calc R U P A 1
C55 C 0.2343(11) 0.6601(11) 0.3301(10) 0.047(4) Uani 0.45 1 d D . P A 1
H55A H 0.1634 0.6673 0.3719 0.056 Uiso 0.45 1 calc R U P A 1
C56 C 0.2641(14) 0.7263(13) 0.2628(12) 0.061(5) Uani 0.45 1 d D . P A 1
H56A H 0.2163 0.7818 0.2543 0.073 Uiso 0.45 1 calc R U P A 1
C57 C 0.3657(15) 0.7155(12) 0.2037(11) 0.059(5) Uani 0.45 1 d D . P A 1
H57A H 0.3854 0.7612 0.1514 0.071 Uiso 0.45 1 calc R U P A 1
C58 C 0.4400(14) 0.6420(12) 0.2166(9) 0.050(4) Uani 0.45 1 d D . P A 1
H58A H 0.5123 0.6405 0.1746 0.061 Uiso 0.45 1 calc R U P A 1
C59 C 0.4920(11) 0.4931(9) 0.2982(10) 0.083(4) Uani 0.45 1 d D . P A 1
H59A H 0.4603 0.4482 0.3527 0.124 Uiso 0.45 1 calc R U P A 1
H59B H 0.5038 0.4535 0.2518 0.124 Uiso 0.45 1 calc R U P A 1
H59C H 0.5666 0.524 0.297 0.124 Uiso 0.45 1 calc R U P A 1
C532 C 0.305(2) 0.622(2) 0.3117(16) 0.108(4) Uiso 0.33 1 d D U P B 2
C542 C 0.325(3) 0.703(3) 0.241(2) 0.108(4) Uiso 0.33 1 d D U P B 2
H54B H 0.268 0.7535 0.2397 0.129 Uiso 0.33 1 calc R U P B 2
C552 C 0.423(2) 0.709(2) 0.1761(17) 0.108(4) Uiso 0.33 1 d D U P B 2
H55B H 0.4336 0.7619 0.1286 0.129 Uiso 0.33 1 calc R U P B 2
C562 C 0.500(2) 0.645(2) 0.1778(16) 0.108(4) Uiso 0.33 1 d D U P B 2
H56B H 0.5633 0.6454 0.1285 0.129 Uiso 0.33 1 calc R U P B 2
C572 C 0.494(2) 0.577(2) 0.2480(15) 0.108(4) Uiso 0.33 1 d D U P B 2
H57B H 0.5589 0.5365 0.2497 0.129 Uiso 0.33 1 calc R U P B 2
C582 C 0.398(3) 0.564(3) 0.3167(19) 0.108(4) Uiso 0.33 1 d D U P B 2
H58B H 0.3954 0.5167 0.3663 0.129 Uiso 0.33 1 calc R U P B 2
C592 C 0.2085(19) 0.614(2) 0.3804(14) 0.108(4) Uiso 0.33 1 d D U P B 2
H59D H 0.1497 0.6596 0.3669 0.161 Uiso 0.33 1 calc R U P B 2
H59E H 0.1766 0.5434 0.3944 0.161 Uiso 0.33 1 calc R U P B 2
H59F H 0.2301 0.6319 0.4291 0.161 Uiso 0.33 1 calc R U P B 2
C533 C 0.431(5) 0.626(3) 0.207(3) 0.101(9) Uiso 0.22 1 d D U P C 3
C543 C 0.386(3) 0.546(3) 0.278(2) 0.101(9) Uiso 0.22 1 d D U P C 3
H54C H 0.4003 0.4768 0.273 0.121 Uiso 0.22 1 calc R U P C 3
C553 C 0.324(5) 0.572(4) 0.353(2) 0.101(9) Uiso 0.22 1 d D U P C 3
H55C H 0.3306 0.539 0.4064 0.121 Uiso 0.22 1 calc R U P C 3
C563 C 0.255(4) 0.645(4) 0.347(3) 0.101(9) Uiso 0.22 1 d D U P C 3
H56C H 0.1842 0.6458 0.3898 0.121 Uiso 0.22 1 calc R U P C 3
C573 C 0.283(5) 0.720(4) 0.278(3) 0.101(9) Uiso 0.22 1 d D U P C 3
H57C H 0.2325 0.7755 0.2751 0.121 Uiso 0.22 1 calc R U P C 3
C583 C 0.383(5) 0.718(3) 0.214(3) 0.101(9) Uiso 0.22 1 d D U P C 3
H58C H 0.4169 0.7778 0.1764 0.121 Uiso 0.22 1 calc R U P C 3
C593 C 0.521(3) 0.614(3) 0.1379(19) 0.101(9) Uiso 0.22 1 d D U P C 3
H59G H 0.5183 0.5447 0.1259 0.151 Uiso 0.22 1 d R U P C 3
H59H H 0.5943 0.6268 0.1512 0.151 Uiso 0.22 1 d R U P C 3
H59I H 0.5176 0.6634 0.0881 0.151 Uiso 0.22 1 d R U P C 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O2 2.283(3) . ?
Y1 O3 2.292(3) . ?
Y1 O6 2.308(3) . ?
Y1 O4 2.312(3) . ?
Y1 O1 2.314(3) . ?
Y1 O5 2.334(3) . ?
Y1 N1 2.553(3) . ?
Y1 N2 2.558(3) . ?
Fe1 C11 2.007(6) . ?
Fe1 C10 2.010(6) . ?
Fe1 C13 2.011(7) . ?
Fe1 C12 2.019(7) . ?
Fe1 C7 2.024(5) . ?
Fe1 C9 2.024(5) . ?
Fe1 C5 2.025(4) . ?
Fe1 C8 2.026(6) . ?
Fe1 C6 2.029(5) . ?
Fe1 C14 2.030(7) . ?
Fe2 C23 2.018(5) . ?
Fe2 C28 2.021(5) . ?
Fe2 C19 2.025(4) . ?
Fe2 C25 2.025(5) . ?
Fe2 C27 2.027(5) . ?
Fe2 C24 2.030(5) . ?
Fe2 C26 2.032(5) . ?
Fe2 C22 2.033(5) . ?
Fe2 C20 2.040(4) . ?
Fe2 C21 2.050(5) . ?
Fe3 C37 2.018(5) . ?
Fe3 C33 2.022(4) . ?
Fe3 C38 2.025(7) . ?
Fe3 C34 2.026(5) . ?
Fe3 C42 2.027(5) . ?
Fe3 C41 2.027(6) . ?
Fe3 C36 2.030(5) . ?
Fe3 C40 2.032(5) . ?
Fe3 C39 2.036(6) . ?
Fe3 C35 2.037(5) . ?
O1 C2 1.251(5) . ?
O2 C4 1.252(5) . ?
O3 C16 1.252(5) . ?
O4 C18 1.265(5) . ?
O5 C30 1.265(5) . ?
O6 C32 1.270(5) . ?
N1 C43 1.334(5) . ?
N1 C52 1.335(5) . ?
N2 C50 1.343(5) . ?
N2 C51 1.350(5) . ?
C1 C2 1.515(6) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C3 1.428(6) . ?
C3 C4 1.407(6) . ?
C3 H3A 0.95 . ?
C4 C5 1.496(6) . ?
C5 C6 1.405(7) . ?
C5 C9 1.430(7) . ?
C6 C7 1.415(7) . ?
C6 H6A 0.95 . ?
C7 C8 1.380(7) . ?
C7 H7A 0.95 . ?
C8 C9 1.421(7) . ?
C8 H8A 0.95 . ?
C9 H9A 0.95 . ?
C10 C11 1.401(9) . ?
C10 C14 1.445(10) . ?
C10 H10A 0.95 . ?
C11 C12 1.400(10) . ?
C11 H11A 0.95 . ?
C12 C13 1.333(10) . ?
C12 H12A 0.95 . ?
C13 C14 1.357(10) . ?
C13 H13A 0.95 . ?
C14 H14A 0.95 . ?
C15 C16 1.526(6) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.384(6) . ?
C17 C18 1.399(6) . ?
C17 H17A 0.95 . ?
C18 C19 1.482(6) . ?
C19 C20 1.419(6) . ?
C19 C23 1.434(6) . ?
C20 C21 1.413(6) . ?
C20 H20A 0.95 . ?
C21 C22 1.403(7) . ?
C21 H21A 0.95 . ?
C22 C23 1.407(6) . ?
C22 H22A 0.95 . ?
C23 H23A 0.95 . ?
C24 C25 1.394(7) . ?
C24 C28 1.403(8) . ?
C24 H24A 0.95 . ?
C25 C26 1.420(7) . ?
C25 H25A 0.95 . ?
C26 C27 1.396(7) . ?
C26 H26A 0.95 . ?
C27 C28 1.392(8) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?
C29 C30 1.513(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.408(6) . ?
C31 C32 1.392(6) . ?
C31 H31A 0.95 . ?
C32 C33 1.492(6) . ?
C33 C34 1.416(6) . ?
C33 C37 1.429(6) . ?
C34 C35 1.410(7) . ?
C34 H34A 0.95 . ?
C35 C36 1.384(7) . ?
C35 H35A 0.95 . ?
C36 C37 1.411(6) . ?
C36 H36A 0.95 . ?
C37 H37A 0.95 . ?
C38 C39 1.387(9) . ?
C38 C42 1.396(8) . ?
C38 H38A 0.95 . ?
C39 C40 1.404(9) . ?
C39 H39A 0.95 . ?
C40 C41 1.401(8) . ?
C40 H40A 0.95 . ?
C41 C42 1.416(8) . ?
C41 H41A 0.95 . ?
C42 H42A 0.95 . ?
C43 C44 1.365(6) . ?
C43 H43A 0.95 . ?
C44 C45 1.368(6) . ?
C44 H44A 0.95 . ?
C45 C46 1.387(6) . ?
C45 H45A 0.95 . ?
C46 C52 1.387(5) . ?
C46 H46A 0.95 . ?
C47 C48 1.367(6) . ?
C47 C51 1.382(6) . ?
C47 H47A 0.95 . ?
C48 C49 1.377(6) . ?
C48 H48A 0.95 . ?
C49 C50 1.363(6) . ?
C49 H49A 0.95 . ?
C50 H50A 0.95 . ?
C51 C52 1.487(5) . ?
C53 C58 1.379(19) . ?
C53 C59 1.386(17) . ?
C53 C54 1.43(2) . ?
C54 C55 1.371(16) . ?
C54 H54A 0.95 . ?
C55 C56 1.273(17) . ?
C55 H55A 0.95 . ?
C56 C57 1.356(17) . ?
C56 H56A 0.95 . ?
C57 C58 1.351(19) . ?
C57 H57A 0.95 . ?
C58 H58A 0.95 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C532 C582 1.36(2) . ?
C532 C592 1.37(2) . ?
C532 C542 1.43(2) . ?
C542 C552 1.35(2) . ?
C542 H54B 0.95 . ?
C552 C562 1.25(2) . ?
C552 H55B 0.95 . ?
C562 C572 1.35(2) . ?
C562 H56B 0.95 . ?
C572 C582 1.37(2) . ?
C572 H57B 0.95 . ?
C582 H58B 0.95 . ?
C592 H59D 0.98 . ?
C592 H59E 0.98 . ?
C592 H59F 0.98 . ?
C533 C593 1.36(2) . ?
C533 C583 1.36(3) . ?
C533 C543 1.44(3) . ?
C543 C553 1.36(2) . ?
C543 H54C 0.95 . ?
C553 C563 1.27(2) . ?
C553 H55C 0.95 . ?
C563 C573 1.36(2) . ?
C563 H56C 0.95 . ?
C573 C583 1.36(3) . ?
C573 H57C 0.95 . ?
C583 H58C 0.95 . ?
C593 H59G 0.9847 . ?
C593 H59H 0.9793 . ?
C593 H59I 0.9797 . ?

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 Y1 O3 77.33(11) . . ?
O2 Y1 O6 85.40(11) . . ?
O3 Y1 O6 153.34(10) . . ?
O2 Y1 O4 119.87(11) . . ?
O3 Y1 O4 73.49(10) . . ?
O6 Y1 O4 133.14(10) . . ?
O2 Y1 O1 74.58(11) . . ?
O3 Y1 O1 117.64(11) . . ?
O6 Y1 O1 75.99(11) . . ?
O4 Y1 O1 74.49(10) . . ?
O2 Y1 O5 75.58(11) . . ?
O3 Y1 O5 82.55(10) . . ?
O6 Y1 O5 73.48(10) . . ?
O4 Y1 O5 146.54(10) . . ?
O1 Y1 O5 138.50(10) . . ?
O2 Y1 N1 152.32(11) . . ?
O3 Y1 N1 129.16(11) . . ?
O6 Y1 N1 72.23(10) . . ?
O4 Y1 N1 69.26(10) . . ?
O1 Y1 N1 84.12(10) . . ?
O5 Y1 N1 111.90(10) . . ?
O2 Y1 N2 141.63(11) . . ?
O3 Y1 N2 78.14(11) . . ?
O6 Y1 N2 104.78(11) . . ?
O4 Y1 N2 80.00(11) . . ?
O1 Y1 N2 143.59(10) . . ?
O5 Y1 N2 72.35(10) . . ?
N1 Y1 N2 62.51(10) . . ?
C11 Fe1 C10 40.8(3) . . ?
C11 Fe1 C13 66.8(3) . . ?
C10 Fe1 C13 67.8(4) . . ?
C11 Fe1 C12 40.7(3) . . ?
C10 Fe1 C12 68.4(3) . . ?
C13 Fe1 C12 38.6(3) . . ?
C11 Fe1 C7 167.6(4) . . ?
C10 Fe1 C7 150.0(4) . . ?
C13 Fe1 C7 109.0(3) . . ?
C12 Fe1 C7 128.8(3) . . ?
C11 Fe1 C9 108.6(3) . . ?
C10 Fe1 C9 130.4(3) . . ?
C13 Fe1 C9 148.4(4) . . ?
C12 Fe1 C9 116.9(3) . . ?
C7 Fe1 C9 68.5(2) . . ?
C11 Fe1 C5 117.9(3) . . ?
C10 Fe1 C5 108.9(3) . . ?
C13 Fe1 C5 169.4(4) . . ?
C12 Fe1 C5 150.9(4) . . ?
C7 Fe1 C5 68.4(2) . . ?
C9 Fe1 C5 41.37(19) . . ?
C11 Fe1 C8 130.2(4) . . ?
C10 Fe1 C8 169.3(4) . . ?
C13 Fe1 C8 116.4(4) . . ?
C12 Fe1 C8 108.3(3) . . ?
C7 Fe1 C8 39.8(2) . . ?
C9 Fe1 C8 41.1(2) . . ?
C5 Fe1 C8 68.7(2) . . ?
C11 Fe1 C6 150.6(3) . . ?
C10 Fe1 C6 117.3(3) . . ?
C13 Fe1 C6 130.9(4) . . ?
C12 Fe1 C6 167.4(4) . . ?
C7 Fe1 C6 40.9(2) . . ?
C9 Fe1 C6 69.0(2) . . ?
C5 Fe1 C6 40.54(19) . . ?
C8 Fe1 C6 68.2(2) . . ?
C11 Fe1 C14 68.5(3) . . ?
C10 Fe1 C14 41.9(3) . . ?
C13 Fe1 C14 39.2(3) . . ?
C12 Fe1 C14 66.8(3) . . ?
C7 Fe1 C14 116.3(3) . . ?
C9 Fe1 C14 171.0(4) . . ?
C5 Fe1 C14 131.7(4) . . ?
C8 Fe1 C14 147.2(4) . . ?
C6 Fe1 C14 109.2(3) . . ?
C23 Fe2 C28 106.3(2) . . ?
C23 Fe2 C19 41.55(17) . . ?
C28 Fe2 C19 122.7(2) . . ?
C23 Fe2 C25 158.7(2) . . ?
C28 Fe2 C25 68.1(2) . . ?
C19 Fe2 C25 158.9(2) . . ?
C23 Fe2 C27 121.8(2) . . ?
C28 Fe2 C27 40.2(2) . . ?
C19 Fe2 C27 107.4(2) . . ?
C25 Fe2 C27 68.1(2) . . ?
C23 Fe2 C24 122.3(2) . . ?
C28 Fe2 C24 40.5(2) . . ?
C19 Fe2 C24 159.1(2) . . ?
C25 Fe2 C24 40.2(2) . . ?
C27 Fe2 C24 67.8(2) . . ?
C23 Fe2 C26 158.0(2) . . ?
C28 Fe2 C26 68.0(2) . . ?
C19 Fe2 C26 122.23(19) . . ?
C25 Fe2 C26 40.98(19) . . ?
C27 Fe2 C26 40.24(19) . . ?
C24 Fe2 C26 68.1(2) . . ?
C23 Fe2 C22 40.65(18) . . ?
C28 Fe2 C22 121.7(2) . . ?
C19 Fe2 C22 68.97(18) . . ?
C25 Fe2 C22 123.3(2) . . ?
C27 Fe2 C22 157.4(2) . . ?
C24 Fe2 C22 107.3(2) . . ?
C26 Fe2 C22 160.5(2) . . ?
C23 Fe2 C20 68.75(19) . . ?
C28 Fe2 C20 160.0(2) . . ?
C19 Fe2 C20 40.86(16) . . ?
C25 Fe2 C20 123.5(2) . . ?
C27 Fe2 C20 124.6(2) . . ?
C24 Fe2 C20 158.5(2) . . ?
C26 Fe2 C20 108.9(2) . . ?
C22 Fe2 C20 68.04(19) . . ?
C23 Fe2 C21 68.3(2) . . ?
C28 Fe2 C21 157.5(3) . . ?
C19 Fe2 C21 68.68(18) . . ?
C25 Fe2 C21 108.6(2) . . ?
C27 Fe2 C21 161.1(2) . . ?
C24 Fe2 C21 122.5(2) . . ?
C26 Fe2 C21 125.0(2) . . ?
C22 Fe2 C21 40.20(19) . . ?
C20 Fe2 C21 40.44(17) . . ?
C37 Fe3 C33 41.42(18) . . ?
C37 Fe3 C38 157.7(3) . . ?
C33 Fe3 C38 120.4(3) . . ?
C37 Fe3 C34 68.9(2) . . ?
C33 Fe3 C34 40.94(17) . . ?
C38 Fe3 C34 105.7(3) . . ?
C37 Fe3 C42 123.0(3) . . ?
C33 Fe3 C42 106.7(2) . . ?
C38 Fe3 C42 40.3(2) . . ?
C34 Fe3 C42 122.3(2) . . ?
C37 Fe3 C41 108.9(2) . . ?
C33 Fe3 C41 124.2(2) . . ?
C38 Fe3 C41 68.3(3) . . ?
C34 Fe3 C41 159.9(2) . . ?
C42 Fe3 C41 40.9(2) . . ?
C37 Fe3 C36 40.78(18) . . ?
C33 Fe3 C36 68.80(19) . . ?
C38 Fe3 C36 159.1(3) . . ?
C34 Fe3 C36 68.0(2) . . ?
C42 Fe3 C36 159.9(3) . . ?
C41 Fe3 C36 124.3(2) . . ?
C37 Fe3 C40 125.5(3) . . ?
C33 Fe3 C40 161.6(3) . . ?
C38 Fe3 C40 67.7(3) . . ?
C34 Fe3 C40 156.9(3) . . ?
C42 Fe3 C40 67.9(2) . . ?
C41 Fe3 C40 40.4(2) . . ?
C36 Fe3 C40 109.8(2) . . ?
C37 Fe3 C39 161.4(3) . . ?
C33 Fe3 C39 155.7(3) . . ?
C38 Fe3 C39 39.9(3) . . ?
C34 Fe3 C39 120.5(3) . . ?
C42 Fe3 C39 67.6(3) . . ?
C41 Fe3 C39 68.1(3) . . ?
C36 Fe3 C39 124.6(3) . . ?
C40 Fe3 C39 40.4(3) . . ?
C37 Fe3 C35 68.2(2) . . ?
C33 Fe3 C35 68.59(18) . . ?
C38 Fe3 C35 122.6(3) . . ?
C34 Fe3 C35 40.62(18) . . ?
C42 Fe3 C35 158.6(3) . . ?
C41 Fe3 C35 158.7(2) . . ?
C36 Fe3 C35 39.80(19) . . ?
C40 Fe3 C35 122.9(2) . . ?
C39 Fe3 C35 107.6(3) . . ?
C2 O1 Y1 133.6(3) . . ?
C4 O2 Y1 135.7(3) . . ?
C16 O3 Y1 135.4(3) . . ?
C18 O4 Y1 136.7(3) . . ?
C30 O5 Y1 132.2(3) . . ?
C32 O6 Y1 133.5(3) . . ?
C43 N1 C52 117.7(4) . . ?
C43 N1 Y1 119.1(3) . . ?
C52 N1 Y1 123.1(3) . . ?
C50 N2 C51 117.7(4) . . ?
C50 N2 Y1 119.7(3) . . ?
C51 N2 Y1 122.5(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.2(5) . . ?
O1 C2 C1 116.7(4) . . ?
C3 C2 C1 117.1(5) . . ?
C4 C3 C2 122.3(5) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
O2 C4 C3 125.4(4) . . ?
O2 C4 C5 115.8(5) . . ?
C3 C4 C5 118.8(5) . . ?
C6 C5 C9 108.1(4) . . ?
C6 C5 C4 123.6(5) . . ?
C9 C5 C4 128.3(5) . . ?
C6 C5 Fe1 69.9(3) . . ?
C9 C5 Fe1 69.3(3) . . ?
C4 C5 Fe1 126.9(3) . . ?
C5 C6 C7 107.7(5) . . ?
C5 C6 Fe1 69.6(3) . . ?
C7 C6 Fe1 69.4(3) . . ?
C5 C6 H6A 126.2 . . ?
C7 C6 H6A 126.2 . . ?
Fe1 C6 H6A 126.4 . . ?
C8 C7 C6 108.8(5) . . ?
C8 C7 Fe1 70.2(4) . . ?
C6 C7 Fe1 69.8(3) . . ?
C8 C7 H7A 125.6 . . ?
C6 C7 H7A 125.6 . . ?
Fe1 C7 H7A 126.1 . . ?
C7 C8 C9 108.8(5) . . ?
C7 C8 Fe1 70.0(3) . . ?
C9 C8 Fe1 69.4(3) . . ?
C7 C8 H8A 125.6 . . ?
C9 C8 H8A 125.6 . . ?
Fe1 C8 H8A 126.6 . . ?
C8 C9 C5 106.7(5) . . ?
C8 C9 Fe1 69.5(3) . . ?
C5 C9 Fe1 69.3(3) . . ?
C8 C9 H9A 126.7 . . ?
C5 C9 H9A 126.7 . . ?
Fe1 C9 H9A 126 . . ?
C11 C10 C14 105.9(7) . . ?
C11 C10 Fe1 69.5(4) . . ?
C14 C10 Fe1 69.8(4) . . ?
C11 C10 H10A 127 . . ?
C14 C10 H10A 127 . . ?
Fe1 C10 H10A 125.3 . . ?
C12 C11 C10 107.9(8) . . ?
C12 C11 Fe1 70.1(4) . . ?
C10 C11 Fe1 69.7(4) . . ?
C12 C11 H11A 126 . . ?
C10 C11 H11A 126 . . ?
Fe1 C11 H11A 125.7 . . ?
C13 C12 C11 108.0(9) . . ?
C13 C12 Fe1 70.3(5) . . ?
C11 C12 Fe1 69.2(4) . . ?
C13 C12 H12A 126 . . ?
C11 C12 H12A 126 . . ?
Fe1 C12 H12A 126 . . ?
C12 C13 C14 111.9(9) . . ?
C12 C13 Fe1 71.0(4) . . ?
C14 C13 Fe1 71.2(5) . . ?
C12 C13 H13A 124.1 . . ?
C14 C13 H13A 124.1 . . ?
Fe1 C13 H13A 125.3 . . ?
C13 C14 C10 106.3(8) . . ?
C13 C14 Fe1 69.6(4) . . ?
C10 C14 Fe1 68.3(4) . . ?
C13 C14 H14A 126.8 . . ?
C10 C14 H14A 126.8 . . ?
Fe1 C14 H14A 126.8 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 127.2(4) . . ?
O3 C16 C15 114.8(4) . . ?
C17 C16 C15 117.9(5) . . ?
C16 C17 C18 122.9(4) . . ?
C16 C17 H17A 118.6 . . ?
C18 C17 H17A 118.6 . . ?
O4 C18 C17 124.0(4) . . ?
O4 C18 C19 115.2(4) . . ?
C17 C18 C19 120.7(4) . . ?
C20 C19 C23 106.9(4) . . ?
C20 C19 C18 124.2(4) . . ?
C23 C19 C18 128.9(4) . . ?
C20 C19 Fe2 70.1(2) . . ?
C23 C19 Fe2 69.0(2) . . ?
C18 C19 Fe2 123.7(3) . . ?
C21 C20 C19 108.5(4) . . ?
C21 C20 Fe2 70.2(3) . . ?
C19 C20 Fe2 69.0(2) . . ?
C21 C20 H20A 125.7 . . ?
C19 C20 H20A 125.7 . . ?
Fe2 C20 H20A 126.7 . . ?
C22 C21 C20 108.0(4) . . ?
C22 C21 Fe2 69.3(3) . . ?
C20 C21 Fe2 69.4(3) . . ?
C22 C21 H21A 126 . . ?
C20 C21 H21A 126 . . ?
Fe2 C21 H21A 126.9 . . ?
C21 C22 C23 108.7(4) . . ?
C21 C22 Fe2 70.5(3) . . ?
C23 C22 Fe2 69.1(3) . . ?
C21 C22 H22A 125.6 . . ?
C23 C22 H22A 125.6 . . ?
Fe2 C22 H22A 126.3 . . ?
C22 C23 C19 107.9(4) . . ?
C22 C23 Fe2 70.2(3) . . ?
C19 C23 Fe2 69.5(2) . . ?
C22 C23 H23A 126 . . ?
C19 C23 H23A 126 . . ?
Fe2 C23 H23A 125.8 . . ?
C25 C24 C28 108.1(6) . . ?
C25 C24 Fe2 69.7(3) . . ?
C28 C24 Fe2 69.4(3) . . ?
C25 C24 H24A 125.9 . . ?
C28 C24 H24A 125.9 . . ?
Fe2 C24 H24A 126.6 . . ?
C24 C25 C26 107.8(5) . . ?
C24 C25 Fe2 70.1(3) . . ?
C26 C25 Fe2 69.7(3) . . ?
C24 C25 H25A 126.1 . . ?
C26 C25 H25A 126.1 . . ?
Fe2 C25 H25A 125.7 . . ?
C27 C26 C25 107.3(5) . . ?
C27 C26 Fe2 69.7(3) . . ?
C25 C26 Fe2 69.3(3) . . ?
C27 C26 H26A 126.4 . . ?
C25 C26 H26A 126.4 . . ?
Fe2 C26 H26A 126.3 . . ?
C28 C27 C26 108.7(5) . . ?
C28 C27 Fe2 69.6(3) . . ?
C26 C27 Fe2 70.1(3) . . ?
C28 C27 H27A 125.7 . . ?
C26 C27 H27A 125.7 . . ?
Fe2 C27 H27A 126.2 . . ?
C27 C28 C24 108.1(6) . . ?
C27 C28 Fe2 70.1(3) . . ?
C24 C28 Fe2 70.1(3) . . ?
C27 C28 H28A 126 . . ?
C24 C28 H28A 126 . . ?
Fe2 C28 H28A 125.4 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 C31 124.2(4) . . ?
O5 C30 C29 117.4(4) . . ?
C31 C30 C29 118.2(4) . . ?
C32 C31 C30 124.2(4) . . ?
C32 C31 H31A 117.9 . . ?
C30 C31 H31A 117.9 . . ?
O6 C32 C31 125.1(4) . . ?
O6 C32 C33 115.0(4) . . ?
C31 C32 C33 119.8(4) . . ?
C34 C33 C37 107.1(4) . . ?
C34 C33 C32 123.0(4) . . ?
C37 C33 C32 129.9(4) . . ?
C34 C33 Fe3 69.7(3) . . ?
C37 C33 Fe3 69.2(3) . . ?
C32 C33 Fe3 126.8(3) . . ?
C35 C34 C33 108.1(5) . . ?
C35 C34 Fe3 70.1(3) . . ?
C33 C34 Fe3 69.4(3) . . ?
C35 C34 H34A 126 . . ?
C33 C34 H34A 126 . . ?
Fe3 C34 H34A 126.1 . . ?
C36 C35 C34 108.5(4) . . ?
C36 C35 Fe3 69.8(3) . . ?
C34 C35 Fe3 69.3(3) . . ?
C36 C35 H35A 125.7 . . ?
C34 C35 H35A 125.7 . . ?
Fe3 C35 H35A 126.7 . . ?
C35 C36 C37 108.8(5) . . ?
C35 C36 Fe3 70.4(3) . . ?
C37 C36 Fe3 69.2(3) . . ?
C35 C36 H36A 125.6 . . ?
C37 C36 H36A 125.6 . . ?
Fe3 C36 H36A 126.5 . . ?
C36 C37 C33 107.5(5) . . ?
C36 C37 Fe3 70.1(3) . . ?
C33 C37 Fe3 69.4(3) . . ?
C36 C37 H37A 126.3 . . ?
C33 C37 H37A 126.3 . . ?
Fe3 C37 H37A 125.8 . . ?
C39 C38 C42 108.6(7) . . ?
C39 C38 Fe3 70.5(4) . . ?
C42 C38 Fe3 69.9(4) . . ?
C39 C38 H38A 125.7 . . ?
C42 C38 H38A 125.7 . . ?
Fe3 C38 H38A 125.5 . . ?
C38 C39 C40 108.0(7) . . ?
C38 C39 Fe3 69.6(4) . . ?
C40 C39 Fe3 69.6(4) . . ?
C38 C39 H39A 126 . . ?
C40 C39 H39A 126 . . ?
Fe3 C39 H39A 126.4 . . ?
C41 C40 C39 108.3(6) . . ?
C41 C40 Fe3 69.6(3) . . ?
C39 C40 Fe3 70.0(3) . . ?
C41 C40 H40A 125.8 . . ?
C39 C40 H40A 125.8 . . ?
Fe3 C40 H40A 126.1 . . ?
C40 C41 C42 107.1(6) . . ?
C40 C41 Fe3 70.0(3) . . ?
C42 C41 Fe3 69.5(3) . . ?
C40 C41 H41A 126.4 . . ?
C42 C41 H41A 126.4 . . ?
Fe3 C41 H41A 125.6 . . ?
C38 C42 C41 107.9(6) . . ?
C38 C42 Fe3 69.8(4) . . ?
C41 C42 Fe3 69.6(3) . . ?
C38 C42 H42A 126.1 . . ?
C41 C42 H42A 126.1 . . ?
Fe3 C42 H42A 126.2 . . ?
N1 C43 C44 123.5(4) . . ?
N1 C43 H43A 118.3 . . ?
C44 C43 H43A 118.3 . . ?
C43 C44 C45 118.8(4) . . ?
C43 C44 H44A 120.6 . . ?
C45 C44 H44A 120.6 . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45A 120.4 . . ?
C46 C45 H45A 120.4 . . ?
C45 C46 C52 118.0(4) . . ?
C45 C46 H46A 121 . . ?
C52 C46 H46A 121 . . ?
C48 C47 C51 120.5(4) . . ?
C48 C47 H47A 119.8 . . ?
C51 C47 H47A 119.8 . . ?
C47 C48 C49 118.6(4) . . ?
C47 C48 H48A 120.7 . . ?
C49 C48 H48A 120.7 . . ?
C50 C49 C48 118.6(4) . . ?
C50 C49 H49A 120.7 . . ?
C48 C49 H49A 120.7 . . ?
N2 C50 C49 123.7(4) . . ?
N2 C50 H50A 118.2 . . ?
C49 C50 H50A 118.2 . . ?
N2 C51 C47 120.9(4) . . ?
N2 C51 C52 115.4(4) . . ?
C47 C51 C52 123.7(4) . . ?
N1 C52 C46 122.7(4) . . ?
N1 C52 C51 116.0(3) . . ?
C46 C52 C51 121.2(4) . . ?
C58 C53 C59 120.4(11) . . ?
C58 C53 C54 112.2(13) . . ?
C59 C53 C54 127.2(14) . . ?
C55 C54 C53 122.0(18) . . ?
C55 C54 H54A 119 . . ?
C53 C54 H54A 119 . . ?
C56 C55 C54 122.2(15) . . ?
C56 C55 H55A 118.9 . . ?
C54 C55 H55A 118.9 . . ?
C55 C56 C57 118.4(14) . . ?
C55 C56 H56A 120.8 . . ?
C57 C56 H56A 120.8 . . ?
C58 C57 C56 122.3(15) . . ?
C58 C57 H57A 118.8 . . ?
C56 C57 H57A 118.8 . . ?
C57 C58 C53 122.3(14) . . ?
C57 C58 H58A 118.8 . . ?
C53 C58 H58A 118.8 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C582 C532 C592 119(2) . . ?
C582 C532 C542 116(2) . . ?
C592 C532 C542 123(3) . . ?
C552 C542 C532 120(3) . . ?
C552 C542 H54B 119.8 . . ?
C532 C542 H54B 119.8 . . ?
C562 C552 C542 121(3) . . ?
C562 C552 H55B 119.7 . . ?
C542 C552 H55B 119.7 . . ?
C552 C562 C572 121(2) . . ?
C552 C562 H56B 119.3 . . ?
C572 C562 H56B 119.3 . . ?
C562 C572 C582 122(2) . . ?
C562 C572 H57B 119 . . ?
C582 C572 H57B 119 . . ?
C532 C582 C572 118(2) . . ?
C532 C582 H58B 121.2 . . ?
C572 C582 H58B 121.2 . . ?
C532 C592 H59D 109.5 . . ?
C532 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C532 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?
C593 C533 C583 121(3) . . ?
C593 C533 C543 124(3) . . ?
C583 C533 C543 115(2) . . ?
C553 C543 C533 119(3) . . ?
C553 C543 H54C 120.7 . . ?
C533 C543 H54C 120.7 . . ?
C563 C553 C543 115(3) . . ?
C563 C553 H55C 122.6 . . ?
C543 C553 H55C 122.6 . . ?
C553 C563 C573 121(3) . . ?
C553 C563 H56C 119.6 . . ?
C573 C563 H56C 119.7 . . ?
C563 C573 C583 120(3) . . ?
C563 C573 H57C 119.9 . . ?
C583 C573 H57C 119.9 . . ?
C573 C583 C533 117(3) . . ?
C573 C583 H58C 121.4 . . ?
C533 C583 H58C 121.4 . . ?
C533 C593 H59G 109.2 . . ?
C533 C593 H59H 108.5 . . ?
H59G C593 H59H 109.6 . . ?
C533 C593 H59I 110.5 . . ?
H59G C593 H59I 109.9 . . ?
H59H C593 H59I 109.1 . . ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1411752'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2015-07-09T12:57:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H47 Fe3 Gd N2 O6, C7 H8'
_chemical_formula_sum            'C59 H55 Fe3 Gd N2 O6'
_chemical_formula_weight         1212.85

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.980(4)
_cell_length_b                   13.268(4)
_cell_length_c                   16.704(5)
_cell_angle_alpha                80.851(5)
_cell_angle_beta                 73.847(5)
_cell_angle_gamma                89.751(6)
_cell_volume                     2515.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2480
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.05

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1226

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_T_max  0.8097
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.81

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1697
_diffrn_reflns_av_unetI/netI     0.1987
_diffrn_reflns_number            22973
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         26.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             10278
_reflns_number_gt                5865
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10278
_refine_ls_number_parameters     684
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_restrained_S_all      0.76
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.554
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.138

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.30854(3) 0.19288(3) 0.36906(2) 0.02893(12) Uani 1 1 d . . . . .
Fe1 Fe 0.73937(9) 0.31930(9) 0.08811(7) 0.0446(3) Uani 1 1 d . . . . .
Fe2 Fe 0.12270(9) 0.38718(8) 0.67903(6) 0.0356(3) Uani 1 1 d . . . . .
Fe3 Fe 0.19400(10) 0.08934(9) 0.05897(7) 0.0457(3) Uani 1 1 d . . . . .
O1 O 0.2461(4) 0.3301(4) 0.2867(3) 0.0448(14) Uani 1 1 d . . . . .
O2 O 0.4590(4) 0.2354(4) 0.2460(3) 0.0432(14) Uani 1 1 d . . . . .
O3 O 0.4633(4) 0.2207(4) 0.4223(3) 0.0385(12) Uani 1 1 d . . . . .
O4 O 0.2524(4) 0.3136(4) 0.4601(3) 0.0370(12) Uani 1 1 d . . . . .
O5 O 0.3984(4) 0.0356(4) 0.3471(3) 0.0350(12) Uani 1 1 d . . . . .
O6 O 0.2154(4) 0.1177(4) 0.2858(3) 0.0356(12) Uani 1 1 d . . . . .
N1 N 0.0904(4) 0.1631(4) 0.4528(3) 0.0282(13) Uani 1 1 d . . . . .
N2 N 0.2537(5) 0.0708(4) 0.5129(4) 0.0340(15) Uani 1 1 d . . . . .
C1 C 0.2034(8) 0.4477(7) 0.1787(5) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.2396 0.4741 0.1188 0.091 Uiso 1 1 calc R U . . .
H1B H 0.1276 0.4147 0.1855 0.091 Uiso 1 1 calc R U . . .
H1C H 0.1928 0.5043 0.211 0.091 Uiso 1 1 calc R U . . .
C2 C 0.2792(7) 0.3723(7) 0.2102(5) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.3880(7) 0.3527(6) 0.1528(5) 0.051(2) Uani 1 1 d . . . . .
H3A H 0.4061 0.3886 0.0965 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4680(6) 0.2861(6) 0.1730(5) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.5743(6) 0.2652(7) 0.1057(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.6469(7) 0.1872(7) 0.1135(6) 0.055(2) Uani 1 1 d . . . . .
H6A H 0.6385 0.1375 0.1627 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7335(8) 0.1914(8) 0.0398(6) 0.066(3) Uani 1 1 d . . . . .
H7A H 0.794 0.1447 0.0289 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7181(7) 0.2761(8) -0.0171(6) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.766 0.2969 -0.0731 0.079 Uiso 1 1 calc R U . . .
C9 C 0.6194(7) 0.3247(8) 0.0234(5) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.5885 0.3852 0.0007 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7477(10) 0.3857(11) 0.1871(8) 0.080(3) Uani 1 1 d . . . . .
H10A H 0.6878 0.3807 0.2388 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7615(11) 0.4578(9) 0.1166(11) 0.096(4) Uani 1 1 d . . . . .
H11A H 0.7128 0.5138 0.1114 0.115 Uiso 1 1 calc R U . . .
C12 C 0.8590(12) 0.4364(11) 0.0529(9) 0.101(5) Uani 1 1 d . . . . .
H12A H 0.8866 0.4731 -0.003 0.122 Uiso 1 1 calc R U . . .
C13 C 0.9047(10) 0.3548(13) 0.0865(12) 0.105(5) Uani 1 1 d . . . . .
H13A H 0.9731 0.3242 0.0582 0.127 Uiso 1 1 calc R U . . .
C14 C 0.8396(13) 0.3210(9) 0.1675(10) 0.089(4) Uani 1 1 d . . . . .
H14A H 0.8544 0.2633 0.2041 0.107 Uiso 1 1 calc R U . . .
C15 C 0.5972(7) 0.2585(7) 0.4938(6) 0.060(3) Uani 1 1 d . . . . .
H15A H 0.6014 0.3005 0.5362 0.09 Uiso 1 1 calc R U . . .
H15B H 0.6061 0.1867 0.5154 0.09 Uiso 1 1 calc R U . . .
H15C H 0.6596 0.2808 0.4418 0.09 Uiso 1 1 calc R U . . .
C16 C 0.4831(6) 0.2699(6) 0.4758(5) 0.0389(19) Uani 1 1 d . . . . .
C17 C 0.4041(6) 0.3342(6) 0.5210(5) 0.0393(19) Uani 1 1 d . . . . .
H17A H 0.426 0.3661 0.5617 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2943(6) 0.3528(5) 0.5080(5) 0.0346(18) Uani 1 1 d . . . . .
C19 C 0.2182(6) 0.4262(6) 0.5565(4) 0.0342(18) Uani 1 1 d . . . . .
C20 C 0.0987(6) 0.4334(6) 0.5628(5) 0.0410(19) Uani 1 1 d . . . . .
H20A H 0.0563 0.3965 0.5356 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0527(8) 0.5049(6) 0.6166(5) 0.049(2) Uani 1 1 d . . . . .
H21A H -0.0257 0.5249 0.6312 0.058 Uiso 1 1 calc R U . . .
C22 C 0.1422(7) 0.5412(6) 0.6445(5) 0.050(2) Uani 1 1 d . . . . .
H22A H 0.1353 0.5901 0.6812 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2460(7) 0.4917(6) 0.6082(5) 0.043(2) Uani 1 1 d . . . . .
H23A H 0.32 0.5009 0.617 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0853(10) 0.3596(8) 0.8068(6) 0.074(3) Uani 1 1 d . . . . .
H24A H 0.0777 0.41 0.8423 0.089 Uiso 1 1 calc R U . . .
C25 C -0.0032(8) 0.3162(7) 0.7801(5) 0.055(2) Uani 1 1 d . . . . .
H25A H -0.0829 0.3323 0.7956 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0456(8) 0.2453(6) 0.7268(5) 0.055(2) Uani 1 1 d . . . . .
H26A H 0.0053 0.206 0.6999 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1626(8) 0.2436(6) 0.7209(6) 0.053(2) Uani 1 1 d . . . . .
H27A H 0.217 0.2025 0.6889 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1883(9) 0.3109(8) 0.7688(6) 0.072(3) Uani 1 1 d . . . . .
H28A H 0.2631 0.323 0.7754 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5095(7) -0.0892(6) 0.2775(6) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.514 -0.1221 0.2282 0.079 Uiso 1 1 calc R U . . .
H29B H 0.5841 -0.0537 0.2703 0.079 Uiso 1 1 calc R U . . .
H29C H 0.4922 -0.1411 0.3285 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4136(7) -0.0125(6) 0.2859(5) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.3440(7) -0.0084(6) 0.2297(5) 0.044(2) Uani 1 1 d . . . . .
H31A H 0.3644 -0.048 0.1855 0.053 Uiso 1 1 calc R U . . .
C32 C 0.2465(6) 0.0513(6) 0.2362(4) 0.0382(19) Uani 1 1 d . . . . .
C33 C 0.1660(6) 0.0359(7) 0.1834(4) 0.043(2) Uani 1 1 d . . . . .
C34 C 0.0808(7) 0.1096(7) 0.1720(5) 0.049(2) Uani 1 1 d . . . . .
H34A H 0.0684 0.172 0.1936 0.058 Uiso 1 1 calc R U . . .
C35 C 0.0198(8) 0.0700(8) 0.1225(5) 0.062(3) Uani 1 1 d . . . . .
H35A H -0.0429 0.1015 0.1052 0.074 Uiso 1 1 calc R U . . .
C36 C 0.0652(7) -0.0219(7) 0.1026(5) 0.049(2) Uani 1 1 d . . . . .
H36A H 0.0397 -0.063 0.0689 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1545(7) -0.0442(6) 0.1405(5) 0.046(2) Uani 1 1 d . . . . .
H37A H 0.1997 -0.1033 0.1376 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2716(12) 0.2256(10) 0.0066(7) 0.096(4) Uani 1 1 d . . . . .
H38A H 0.2578 0.2843 0.0333 0.115 Uiso 1 1 calc R U . . .
C39 C 0.2097(12) 0.1950(10) -0.0450(7) 0.091(4) Uani 1 1 d . . . . .
H39A H 0.1477 0.2293 -0.0613 0.11 Uiso 1 1 calc R U . . .
C40 C 0.2564(9) 0.1039(10) -0.0682(6) 0.078(3) Uani 1 1 d . . . . .
H40A H 0.2308 0.0664 -0.1042 0.093 Uiso 1 1 calc R U . . .
C41 C 0.3454(9) 0.0752(9) -0.0317(6) 0.069(3) Uani 1 1 d . . . . .
H41A H 0.3886 0.0151 -0.0354 0.083 Uiso 1 1 calc R U . . .
C42 C 0.3571(10) 0.1561(9) 0.0125(6) 0.073(3) Uani 1 1 d . . . . .
H42A H 0.4142 0.1617 0.0415 0.088 Uiso 1 1 calc R U . . .
C43 C 0.0132(6) 0.2142(6) 0.4174(5) 0.044(2) Uani 1 1 d . . . . .
H43A H 0.0397 0.255 0.3631 0.053 Uiso 1 1 calc R U . . .
C44 C -0.1059(7) 0.2069(7) 0.4607(5) 0.050(2) Uani 1 1 d . . . . .
H44A H -0.16 0.2428 0.436 0.06 Uiso 1 1 calc R U . . .
C45 C -0.1429(6) 0.1483(6) 0.5379(5) 0.047(2) Uani 1 1 d . . . . .
H45A H -0.2235 0.1413 0.5669 0.057 Uiso 1 1 calc R U . . .
C46 C -0.0642(6) 0.0994(6) 0.5741(5) 0.0387(19) Uani 1 1 d . . . . .
H46A H -0.0888 0.0588 0.6287 0.046 Uiso 1 1 calc R U . . .
C47 C 0.1196(6) 0.0046(6) 0.6449(5) 0.044(2) Uani 1 1 d . . . . .
H47A H 0.0425 -0.0003 0.6813 0.053 Uiso 1 1 calc R U . . .
C48 C 0.2087(7) -0.0434(6) 0.6727(5) 0.052(2) Uani 1 1 d . . . . .
H48A H 0.1937 -0.0799 0.7285 0.062 Uiso 1 1 calc R U . . .
C49 C 0.3173(7) -0.0370(6) 0.6187(5) 0.048(2) Uani 1 1 d . . . . .
H49A H 0.3788 -0.073 0.6342 0.058 Uiso 1 1 calc R U . . .
C50 C 0.3355(6) 0.0226(6) 0.5417(5) 0.041(2) Uani 1 1 d . . . . .
H50A H 0.4129 0.0303 0.5057 0.049 Uiso 1 1 calc R U . . .
C51 C 0.1435(6) 0.0586(5) 0.5652(5) 0.0307(17) Uani 1 1 d . . . . .
C52 C 0.0524(5) 0.1103(5) 0.5294(4) 0.0298(16) Uani 1 1 d . . . . .
C53 C 0.4177(15) 0.5742(17) 0.287(2) 0.050(6) Uani 0.48 1 d D . P A 1
C54 C 0.3156(16) 0.5857(18) 0.3418(14) 0.051(6) Uani 0.48 1 d D . P A 1
H54A H 0.2928 0.5402 0.3941 0.061 Uiso 0.48 1 calc R U P A 1
C55 C 0.243(2) 0.6608(19) 0.3255(16) 0.059(7) Uani 0.48 1 d D . P A 1
H55A H 0.1679 0.6632 0.3642 0.071 Uiso 0.48 1 calc R U P A 1
C56 C 0.275(3) 0.732(2) 0.2549(13) 0.056(7) Uani 0.48 1 d D . P A 1
H56A H 0.2282 0.7875 0.2457 0.067 Uiso 0.48 1 calc R U P A 1
C57 C 0.382(2) 0.7203(19) 0.1948(14) 0.048(6) Uani 0.48 1 d D . P A 1
H57A H 0.406 0.7668 0.1431 0.057 Uiso 0.48 1 calc R U P A 1
C58 C 0.4479(17) 0.6464(18) 0.2104(18) 0.058(7) Uani 0.48 1 d D . P A 1
H58A H 0.5193 0.6399 0.1692 0.07 Uiso 0.48 1 calc R U P A 1
C59 C 0.4955(14) 0.4910(13) 0.2984(14) 0.062(6) Uani 0.48 1 d D . P A 1
H59A H 0.5649 0.4989 0.2497 0.093 Uiso 0.48 1 calc R U P A 1
H59B H 0.5185 0.4933 0.35 0.093 Uiso 0.48 1 calc R U P A 1
H59C H 0.455 0.4254 0.3032 0.093 Uiso 0.48 1 calc R U P A 1
C532 C 0.310(4) 0.624(4) 0.305(2) 0.061(6) Uiso 0.22 1 d D U P B 2
C542 C 0.323(4) 0.697(4) 0.238(3) 0.061(6) Uiso 0.22 1 d D U P B 2
H54B H 0.2589 0.738 0.2328 0.073 Uiso 0.22 1 calc R U P B 2
C552 C 0.426(4) 0.714(4) 0.176(3) 0.061(6) Uiso 0.22 1 d D U P B 2
H55B H 0.4345 0.766 0.1281 0.073 Uiso 0.22 1 calc R U P B 2
C562 C 0.516(3) 0.656(3) 0.183(3) 0.061(6) Uiso 0.22 1 d D U P B 2
H56B H 0.5894 0.6693 0.1413 0.073 Uiso 0.22 1 calc R U P B 2
C572 C 0.502(3) 0.576(3) 0.252(2) 0.061(6) Uiso 0.22 1 d D U P B 2
H57B H 0.5675 0.5389 0.2594 0.073 Uiso 0.22 1 calc R U P B 2
C582 C 0.400(4) 0.554(5) 0.305(4) 0.061(6) Uiso 0.22 1 d D U P B 2
H58B H 0.3862 0.491 0.3434 0.073 Uiso 0.22 1 calc R U P B 2
C592 C 0.213(3) 0.615(3) 0.383(2) 0.061(6) Uiso 0.22 1 d D U P B 2
H59D H 0.2225 0.5558 0.4229 0.091 Uiso 0.22 1 calc R U P B 2
H59E H 0.211 0.6771 0.4076 0.091 Uiso 0.22 1 calc R U P B 2
H59F H 0.1396 0.6061 0.3685 0.091 Uiso 0.22 1 calc R U P B 2
C533 C 0.422(3) 0.626(3) 0.221(3) 0.058(5) Uiso 0.3 1 d D U P C 3
C543 C 0.378(3) 0.546(2) 0.282(2) 0.058(5) Uiso 0.3 1 d D U P C 3
H54C H 0.4121 0.4811 0.2804 0.069 Uiso 0.3 1 calc R U P C 3
C553 C 0.283(3) 0.558(3) 0.348(2) 0.058(5) Uiso 0.3 1 d D U P C 3
H55C H 0.2565 0.5028 0.3928 0.069 Uiso 0.3 1 calc R U P C 3
C563 C 0.227(5) 0.646(4) 0.350(3) 0.058(5) Uiso 0.3 1 d D U P C 3
H56C H 0.1622 0.6536 0.3963 0.069 Uiso 0.3 1 calc R U P C 3
C573 C 0.267(5) 0.726(4) 0.281(3) 0.058(5) Uiso 0.3 1 d D U P C 3
H57C H 0.2273 0.7883 0.2795 0.069 Uiso 0.3 1 calc R U P C 3
C583 C 0.357(5) 0.715(4) 0.219(3) 0.058(5) Uiso 0.3 1 d D U P C 3
H58C H 0.3799 0.7683 0.1715 0.069 Uiso 0.3 1 calc R U P C 3
C593 C 0.525(2) 0.621(2) 0.1505(18) 0.058(5) Uiso 0.3 1 d D U P C 3
H59G H 0.5303 0.5467 0.1498 0.087 Uiso 0.3 1 d R U P C 3
H59H H 0.5989 0.6483 0.1542 0.087 Uiso 0.3 1 d R U P C 3
H59I H 0.5099 0.6551 0.0984 0.087 Uiso 0.3 1 d R U P C 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.317(5) . ?
Gd1 O3 2.323(5) . ?
Gd1 O6 2.343(5) . ?
Gd1 O4 2.351(5) . ?
Gd1 O1 2.352(5) . ?
Gd1 O5 2.377(5) . ?
Gd1 N2 2.593(6) . ?
Gd1 N1 2.596(5) . ?
Fe1 C6 2.000(8) . ?
Fe1 C7 2.001(9) . ?
Fe1 C11 2.007(11) . ?
Fe1 C8 2.013(9) . ?
Fe1 C12 2.019(11) . ?
Fe1 C9 2.019(9) . ?
Fe1 C10 2.019(10) . ?
Fe1 C14 2.024(11) . ?
Fe1 C13 2.030(10) . ?
Fe1 C5 2.033(7) . ?
Fe2 C23 2.007(8) . ?
Fe2 C28 2.014(9) . ?
Fe2 C25 2.025(8) . ?
Fe2 C27 2.026(8) . ?
Fe2 C24 2.028(9) . ?
Fe2 C22 2.029(8) . ?
Fe2 C19 2.033(6) . ?
Fe2 C20 2.040(8) . ?
Fe2 C26 2.040(8) . ?
Fe2 C21 2.047(8) . ?
Fe3 C38 1.989(12) . ?
Fe3 C39 2.015(10) . ?
Fe3 C33 2.020(7) . ?
Fe3 C40 2.024(9) . ?
Fe3 C37 2.024(8) . ?
Fe3 C36 2.036(9) . ?
Fe3 C42 2.039(10) . ?
Fe3 C41 2.044(9) . ?
Fe3 C34 2.052(8) . ?
Fe3 C35 2.057(9) . ?
O1 C2 1.264(9) . ?
O2 C4 1.272(9) . ?
O3 C16 1.259(9) . ?
O4 C18 1.234(9) . ?
O5 C30 1.260(9) . ?
O6 C32 1.287(9) . ?
N1 C52 1.315(8) . ?
N1 C43 1.356(9) . ?
N2 C50 1.326(9) . ?
N2 C51 1.360(8) . ?
C1 C2 1.481(11) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C3 1.437(11) . ?
C3 C4 1.375(11) . ?
C3 H3A 0.95 . ?
C4 C5 1.503(10) . ?
C5 C6 1.363(11) . ?
C5 C9 1.432(11) . ?
C6 C7 1.365(11) . ?
C6 H6A 0.95 . ?
C7 C8 1.398(13) . ?
C7 H7A 0.95 . ?
C8 C9 1.399(12) . ?
C8 H8A 0.95 . ?
C9 H9A 0.95 . ?
C10 C11 1.366(16) . ?
C10 C14 1.391(15) . ?
C10 H10A 0.95 . ?
C11 C12 1.407(17) . ?
C11 H11A 0.95 . ?
C12 C13 1.327(17) . ?
C12 H12A 0.95 . ?
C13 C14 1.365(17) . ?
C13 H13A 0.95 . ?
C14 H14A 0.95 . ?
C15 C16 1.481(10) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.411(10) . ?
C17 C18 1.406(10) . ?
C17 H17A 0.95 . ?
C18 C19 1.505(10) . ?
C19 C20 1.410(10) . ?
C19 C23 1.419(10) . ?
C20 C21 1.416(10) . ?
C20 H20A 0.95 . ?
C21 C22 1.398(12) . ?
C21 H21A 0.95 . ?
C22 C23 1.430(10) . ?
C22 H22A 0.95 . ?
C23 H23A 0.95 . ?
C24 C25 1.417(13) . ?
C24 C28 1.425(14) . ?
C24 H24A 0.95 . ?
C25 C26 1.411(11) . ?
C25 H25A 0.95 . ?
C26 C27 1.378(12) . ?
C26 H26A 0.95 . ?
C27 C28 1.378(13) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?
C29 C30 1.523(10) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.415(11) . ?
C31 C32 1.397(10) . ?
C31 H31A 0.95 . ?
C32 C33 1.512(11) . ?
C33 C37 1.400(11) . ?
C33 C34 1.440(11) . ?
C34 C35 1.404(12) . ?
C34 H34A 0.95 . ?
C35 C36 1.384(12) . ?
C35 H35A 0.95 . ?
C36 C37 1.395(11) . ?
C36 H36A 0.95 . ?
C37 H37A 0.95 . ?
C38 C39 1.388(16) . ?
C38 C42 1.388(15) . ?
C38 H38A 0.95 . ?
C39 C40 1.395(15) . ?
C39 H39A 0.95 . ?
C40 C41 1.393(14) . ?
C40 H40A 0.95 . ?
C41 C42 1.425(13) . ?
C41 H41A 0.95 . ?
C42 H42A 0.95 . ?
C43 C44 1.404(10) . ?
C43 H43A 0.95 . ?
C44 C45 1.353(11) . ?
C44 H44A 0.95 . ?
C45 C46 1.365(10) . ?
C45 H45A 0.95 . ?
C46 C52 1.385(9) . ?
C46 H46A 0.95 . ?
C47 C51 1.361(10) . ?
C47 C48 1.392(10) . ?
C47 H47A 0.95 . ?
C48 C49 1.355(10) . ?
C48 H48A 0.95 . ?
C49 C50 1.360(10) . ?
C49 H49A 0.95 . ?
C50 H50A 0.95 . ?
C51 C52 1.497(9) . ?
C53 C54 1.34(3) . ?
C53 C58 1.43(3) . ?
C53 C59 1.46(2) . ?
C54 C55 1.37(3) . ?
C54 H54A 0.95 . ?
C55 C56 1.35(3) . ?
C55 H55A 0.95 . ?
C56 C57 1.41(3) . ?
C56 H56A 0.95 . ?
C57 C58 1.29(3) . ?
C57 H57A 0.95 . ?
C58 H58A 0.95 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C532 C542 1.34(3) . ?
C532 C582 1.42(4) . ?
C532 C592 1.47(3) . ?
C542 C552 1.37(3) . ?
C542 H54B 0.95 . ?
C552 C562 1.34(3) . ?
C552 H55B 0.95 . ?
C562 C572 1.41(3) . ?
C562 H56B 0.95 . ?
C572 C582 1.30(3) . ?
C572 H57B 0.95 . ?
C582 H58B 0.95 . ?
C592 H59D 0.98 . ?
C592 H59E 0.98 . ?
C592 H59F 0.98 . ?
C533 C543 1.35(3) . ?
C533 C583 1.42(4) . ?
C533 C593 1.46(3) . ?
C543 C553 1.36(3) . ?
C543 H54C 0.95 . ?
C553 C563 1.34(3) . ?
C553 H55C 0.95 . ?
C563 C573 1.42(3) . ?
C563 H56C 0.95 . ?
C573 C583 1.29(3) . ?
C573 H57C 0.95 . ?
C583 H58C 0.95 . ?
C593 H59G 0.9848 . ?
C593 H59H 0.9794 . ?
C593 H59I 0.9805 . ?

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 Gd1 O3 78.49(18) . . ?
O2 Gd1 O6 85.61(18) . . ?
O3 Gd1 O6 154.24(16) . . ?
O2 Gd1 O4 119.27(18) . . ?
O3 Gd1 O4 72.49(16) . . ?
O6 Gd1 O4 133.27(16) . . ?
O2 Gd1 O1 73.59(17) . . ?
O3 Gd1 O1 118.94(18) . . ?
O6 Gd1 O1 74.66(18) . . ?
O4 Gd1 O1 75.91(18) . . ?
O2 Gd1 O5 75.79(17) . . ?
O3 Gd1 O5 83.30(17) . . ?
O6 Gd1 O5 73.15(16) . . ?
O4 Gd1 O5 146.94(17) . . ?
O1 Gd1 O5 136.70(17) . . ?
O2 Gd1 N2 141.88(17) . . ?
O3 Gd1 N2 77.57(18) . . ?
O6 Gd1 N2 104.27(18) . . ?
O4 Gd1 N2 80.59(18) . . ?
O1 Gd1 N2 144.46(16) . . ?
O5 Gd1 N2 72.32(17) . . ?
O2 Gd1 N1 153.14(18) . . ?
O3 Gd1 N1 127.28(17) . . ?
O6 Gd1 N1 72.60(17) . . ?
O4 Gd1 N1 69.58(17) . . ?
O1 Gd1 N1 85.39(17) . . ?
O5 Gd1 N1 111.23(17) . . ?
N2 Gd1 N1 61.37(17) . . ?
C6 Fe1 C7 39.9(3) . . ?
C6 Fe1 C11 149.2(5) . . ?
C7 Fe1 C11 170.2(6) . . ?
C6 Fe1 C8 68.0(4) . . ?
C7 Fe1 C8 40.8(4) . . ?
C11 Fe1 C8 131.6(6) . . ?
C6 Fe1 C12 168.9(6) . . ?
C7 Fe1 C12 130.5(6) . . ?
C11 Fe1 C12 40.9(5) . . ?
C8 Fe1 C12 108.2(5) . . ?
C6 Fe1 C9 68.4(4) . . ?
C7 Fe1 C9 68.4(4) . . ?
C11 Fe1 C9 109.5(5) . . ?
C8 Fe1 C9 40.6(3) . . ?
C12 Fe1 C9 116.1(5) . . ?
C6 Fe1 C10 117.4(4) . . ?
C7 Fe1 C10 148.7(5) . . ?
C11 Fe1 C10 39.7(5) . . ?
C8 Fe1 C10 169.8(5) . . ?
C12 Fe1 C10 68.2(5) . . ?
C9 Fe1 C10 131.4(5) . . ?
C6 Fe1 C14 111.0(5) . . ?
C7 Fe1 C14 117.3(5) . . ?
C11 Fe1 C14 66.1(5) . . ?
C8 Fe1 C14 148.2(5) . . ?
C12 Fe1 C14 66.3(5) . . ?
C9 Fe1 C14 171.0(5) . . ?
C10 Fe1 C14 40.3(4) . . ?
C6 Fe1 C13 133.0(6) . . ?
C7 Fe1 C13 110.6(5) . . ?
C11 Fe1 C13 65.6(5) . . ?
C8 Fe1 C13 116.6(5) . . ?
C12 Fe1 C13 38.3(5) . . ?
C9 Fe1 C13 147.4(6) . . ?
C10 Fe1 C13 66.9(5) . . ?
C14 Fe1 C13 39.4(5) . . ?
C6 Fe1 C5 39.5(3) . . ?
C7 Fe1 C5 67.1(3) . . ?
C11 Fe1 C5 118.2(4) . . ?
C8 Fe1 C5 68.2(3) . . ?
C12 Fe1 C5 150.1(5) . . ?
C9 Fe1 C5 41.4(3) . . ?
C10 Fe1 C5 109.9(4) . . ?
C14 Fe1 C5 132.6(5) . . ?
C13 Fe1 C5 170.6(6) . . ?
C23 Fe2 C28 106.4(4) . . ?
C23 Fe2 C25 159.5(4) . . ?
C28 Fe2 C25 67.7(4) . . ?
C23 Fe2 C27 121.6(4) . . ?
C28 Fe2 C27 39.9(4) . . ?
C25 Fe2 C27 67.4(4) . . ?
C23 Fe2 C24 121.7(4) . . ?
C28 Fe2 C24 41.3(4) . . ?
C25 Fe2 C24 40.9(4) . . ?
C27 Fe2 C24 68.7(4) . . ?
C23 Fe2 C22 41.5(3) . . ?
C28 Fe2 C22 122.4(4) . . ?
C25 Fe2 C22 123.7(3) . . ?
C27 Fe2 C22 158.0(4) . . ?
C24 Fe2 C22 106.2(4) . . ?
C23 Fe2 C19 41.1(3) . . ?
C28 Fe2 C19 122.7(4) . . ?
C25 Fe2 C19 158.6(4) . . ?
C27 Fe2 C19 107.7(3) . . ?
C24 Fe2 C19 158.9(4) . . ?
C22 Fe2 C19 68.9(3) . . ?
C23 Fe2 C20 68.8(3) . . ?
C28 Fe2 C20 159.2(4) . . ?
C25 Fe2 C20 123.6(4) . . ?
C27 Fe2 C20 124.1(4) . . ?
C24 Fe2 C20 158.6(4) . . ?
C22 Fe2 C20 68.2(3) . . ?
C19 Fe2 C20 40.5(3) . . ?
C23 Fe2 C26 157.2(3) . . ?
C28 Fe2 C26 67.3(4) . . ?
C25 Fe2 C26 40.6(3) . . ?
C27 Fe2 C26 39.6(3) . . ?
C24 Fe2 C26 69.1(4) . . ?
C22 Fe2 C26 160.5(4) . . ?
C19 Fe2 C26 122.3(3) . . ?
C20 Fe2 C26 108.8(4) . . ?
C23 Fe2 C21 68.7(3) . . ?
C28 Fe2 C21 158.4(4) . . ?
C25 Fe2 C21 109.1(4) . . ?
C27 Fe2 C21 160.6(4) . . ?
C24 Fe2 C21 122.1(4) . . ?
C22 Fe2 C21 40.1(3) . . ?
C19 Fe2 C21 68.3(3) . . ?
C20 Fe2 C21 40.5(3) . . ?
C26 Fe2 C21 125.2(4) . . ?
C38 Fe3 C39 40.6(5) . . ?
C38 Fe3 C33 121.6(5) . . ?
C39 Fe3 C33 156.7(5) . . ?
C38 Fe3 C40 67.5(5) . . ?
C39 Fe3 C40 40.4(4) . . ?
C33 Fe3 C40 161.3(4) . . ?
C38 Fe3 C37 158.2(5) . . ?
C39 Fe3 C37 160.6(5) . . ?
C33 Fe3 C37 40.5(3) . . ?
C40 Fe3 C37 125.7(4) . . ?
C38 Fe3 C36 159.0(5) . . ?
C39 Fe3 C36 123.8(5) . . ?
C33 Fe3 C36 67.7(3) . . ?
C40 Fe3 C36 110.0(4) . . ?
C37 Fe3 C36 40.2(3) . . ?
C38 Fe3 C42 40.3(4) . . ?
C39 Fe3 C42 67.6(5) . . ?
C33 Fe3 C42 108.7(4) . . ?
C40 Fe3 C42 66.5(4) . . ?
C37 Fe3 C42 124.1(4) . . ?
C36 Fe3 C42 159.7(4) . . ?
C38 Fe3 C41 69.2(5) . . ?
C39 Fe3 C41 69.0(5) . . ?
C33 Fe3 C41 124.4(4) . . ?
C40 Fe3 C41 40.0(4) . . ?
C37 Fe3 C41 108.7(4) . . ?
C36 Fe3 C41 123.3(4) . . ?
C42 Fe3 C41 40.9(4) . . ?
C38 Fe3 C34 105.8(4) . . ?
C39 Fe3 C34 120.0(5) . . ?
C33 Fe3 C34 41.4(3) . . ?
C40 Fe3 C34 156.6(4) . . ?
C37 Fe3 C34 68.7(3) . . ?
C36 Fe3 C34 67.7(3) . . ?
C42 Fe3 C34 123.8(4) . . ?
C41 Fe3 C34 160.9(4) . . ?
C38 Fe3 C35 123.0(5) . . ?
C39 Fe3 C35 107.3(5) . . ?
C33 Fe3 C35 67.6(3) . . ?
C40 Fe3 C35 123.4(4) . . ?
C37 Fe3 C35 67.2(4) . . ?
C36 Fe3 C35 39.5(3) . . ?
C42 Fe3 C35 159.5(5) . . ?
C41 Fe3 C35 158.0(4) . . ?
C34 Fe3 C35 40.0(3) . . ?
C2 O1 Gd1 135.1(5) . . ?
C4 O2 Gd1 135.0(5) . . ?
C16 O3 Gd1 137.2(4) . . ?
C18 O4 Gd1 136.6(5) . . ?
C30 O5 Gd1 130.7(5) . . ?
C32 O6 Gd1 133.0(5) . . ?
C52 N1 C43 118.8(6) . . ?
C52 N1 Gd1 124.3(4) . . ?
C43 N1 Gd1 116.6(4) . . ?
C50 N2 C51 116.6(6) . . ?
C50 N2 Gd1 120.4(4) . . ?
C51 N2 Gd1 122.8(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.3(8) . . ?
O1 C2 C1 118.3(7) . . ?
C3 C2 C1 118.4(7) . . ?
C4 C3 C2 125.1(8) . . ?
C4 C3 H3A 117.5 . . ?
C2 C3 H3A 117.5 . . ?
O2 C4 C3 125.2(7) . . ?
O2 C4 C5 114.5(7) . . ?
C3 C4 C5 120.3(8) . . ?
C6 C5 C9 107.7(7) . . ?
C6 C5 C4 125.7(8) . . ?
C9 C5 C4 126.5(8) . . ?
C6 C5 Fe1 68.9(5) . . ?
C9 C5 Fe1 68.8(4) . . ?
C4 C5 Fe1 126.5(5) . . ?
C5 C6 C7 109.6(9) . . ?
C5 C6 Fe1 71.6(5) . . ?
C7 C6 Fe1 70.1(5) . . ?
C5 C6 H6A 125.2 . . ?
C7 C6 H6A 125.2 . . ?
Fe1 C6 H6A 124.7 . . ?
C6 C7 C8 108.5(8) . . ?
C6 C7 Fe1 70.0(5) . . ?
C8 C7 Fe1 70.1(6) . . ?
C6 C7 H7A 125.7 . . ?
C8 C7 H7A 125.7 . . ?
Fe1 C7 H7A 125.8 . . ?
C7 C8 C9 107.7(8) . . ?
C7 C8 Fe1 69.2(5) . . ?
C9 C8 Fe1 69.9(5) . . ?
C7 C8 H8A 126.1 . . ?
C9 C8 H8A 126.1 . . ?
Fe1 C8 H8A 126.3 . . ?
C8 C9 C5 106.4(9) . . ?
C8 C9 Fe1 69.4(5) . . ?
C5 C9 Fe1 69.8(5) . . ?
C8 C9 H9A 126.8 . . ?
C5 C9 H9A 126.8 . . ?
Fe1 C9 H9A 125.5 . . ?
C11 C10 C14 105.7(11) . . ?
C11 C10 Fe1 69.7(7) . . ?
C14 C10 Fe1 70.0(7) . . ?
C11 C10 H10A 127.2 . . ?
C14 C10 H10A 127.2 . . ?
Fe1 C10 H10A 124.8 . . ?
C10 C11 C12 109.4(11) . . ?
C10 C11 Fe1 70.7(7) . . ?
C12 C11 Fe1 70.0(7) . . ?
C10 C11 H11A 125.3 . . ?
C12 C11 H11A 125.3 . . ?
Fe1 C11 H11A 125.7 . . ?
C13 C12 C11 106.2(13) . . ?
C13 C12 Fe1 71.3(7) . . ?
C11 C12 Fe1 69.1(6) . . ?
C13 C12 H12A 126.9 . . ?
C11 C12 H12A 126.9 . . ?
Fe1 C12 H12A 124.3 . . ?
C12 C13 C14 110.4(13) . . ?
C12 C13 Fe1 70.4(7) . . ?
C14 C13 Fe1 70.1(7) . . ?
C12 C13 H13A 124.8 . . ?
C14 C13 H13A 124.8 . . ?
Fe1 C13 H13A 126.3 . . ?
C13 C14 C10 108.2(11) . . ?
C13 C14 Fe1 70.6(7) . . ?
C10 C14 Fe1 69.7(6) . . ?
C13 C14 H14A 125.9 . . ?
C10 C14 H14A 125.9 . . ?
Fe1 C14 H14A 125.4 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 125.0(7) . . ?
O3 C16 C15 117.7(7) . . ?
C17 C16 C15 117.3(8) . . ?
C18 C17 C16 122.6(7) . . ?
C18 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
O4 C18 C17 125.9(7) . . ?
O4 C18 C19 115.4(6) . . ?
C17 C18 C19 118.7(7) . . ?
C20 C19 C23 107.9(6) . . ?
C20 C19 C18 123.0(7) . . ?
C23 C19 C18 128.8(7) . . ?
C20 C19 Fe2 70.0(4) . . ?
C23 C19 Fe2 68.5(4) . . ?
C18 C19 Fe2 123.0(5) . . ?
C19 C20 C21 108.2(7) . . ?
C19 C20 Fe2 69.5(4) . . ?
C21 C20 Fe2 70.0(5) . . ?
C19 C20 H20A 125.9 . . ?
C21 C20 H20A 125.9 . . ?
Fe2 C20 H20A 126.2 . . ?
C22 C21 C20 108.4(7) . . ?
C22 C21 Fe2 69.2(5) . . ?
C20 C21 Fe2 69.5(4) . . ?
C22 C21 H21A 125.8 . . ?
C20 C21 H21A 125.8 . . ?
Fe2 C21 H21A 127.1 . . ?
C21 C22 C23 108.0(7) . . ?
C21 C22 Fe2 70.7(5) . . ?
C23 C22 Fe2 68.4(4) . . ?
C21 C22 H22A 126 . . ?
C23 C22 H22A 126 . . ?
Fe2 C22 H22A 126.5 . . ?
C19 C23 C22 107.4(7) . . ?
C19 C23 Fe2 70.4(4) . . ?
C22 C23 Fe2 70.1(4) . . ?
C19 C23 H23A 126.3 . . ?
C22 C23 H23A 126.3 . . ?
Fe2 C23 H23A 124.8 . . ?
C25 C24 C28 104.8(10) . . ?
C25 C24 Fe2 69.4(5) . . ?
C28 C24 Fe2 68.8(5) . . ?
C25 C24 H24A 127.6 . . ?
C28 C24 H24A 127.6 . . ?
Fe2 C24 H24A 125.7 . . ?
C26 C25 C24 109.3(9) . . ?
C26 C25 Fe2 70.2(5) . . ?
C24 C25 Fe2 69.6(5) . . ?
C26 C25 H25A 125.4 . . ?
C24 C25 H25A 125.4 . . ?
Fe2 C25 H25A 126.3 . . ?
C27 C26 C25 107.3(9) . . ?
C27 C26 Fe2 69.6(5) . . ?
C25 C26 Fe2 69.1(5) . . ?
C27 C26 H26A 126.4 . . ?
C25 C26 H26A 126.4 . . ?
Fe2 C26 H26A 126.4 . . ?
C28 C27 C26 109.2(9) . . ?
C28 C27 Fe2 69.6(5) . . ?
C26 C27 Fe2 70.7(5) . . ?
C28 C27 H27A 125.4 . . ?
C26 C27 H27A 125.4 . . ?
Fe2 C27 H27A 125.8 . . ?
C27 C28 C24 109.5(9) . . ?
C27 C28 Fe2 70.5(5) . . ?
C24 C28 Fe2 69.9(5) . . ?
C27 C28 H28A 125.3 . . ?
C24 C28 H28A 125.3 . . ?
Fe2 C28 H28A 125.9 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 C31 126.1(7) . . ?
O5 C30 C29 116.1(8) . . ?
C31 C30 C29 117.5(7) . . ?
C32 C31 C30 122.9(7) . . ?
C32 C31 H31A 118.5 . . ?
C30 C31 H31A 118.5 . . ?
O6 C32 C31 126.0(7) . . ?
O6 C32 C33 115.4(6) . . ?
C31 C32 C33 118.5(7) . . ?
C37 C33 C34 108.1(7) . . ?
C37 C33 C32 130.9(7) . . ?
C34 C33 C32 121.0(7) . . ?
C37 C33 Fe3 69.9(5) . . ?
C34 C33 Fe3 70.5(4) . . ?
C32 C33 Fe3 126.2(5) . . ?
C35 C34 C33 105.8(8) . . ?
C35 C34 Fe3 70.2(5) . . ?
C33 C34 Fe3 68.1(4) . . ?
C35 C34 H34A 127.1 . . ?
C33 C34 H34A 127.1 . . ?
Fe3 C34 H34A 126.1 . . ?
C36 C35 C34 109.6(8) . . ?
C36 C35 Fe3 69.4(5) . . ?
C34 C35 Fe3 69.8(5) . . ?
C36 C35 H35A 125.2 . . ?
C34 C35 H35A 125.2 . . ?
Fe3 C35 H35A 127.2 . . ?
C35 C36 C37 108.6(8) . . ?
C35 C36 Fe3 71.1(5) . . ?
C37 C36 Fe3 69.5(5) . . ?
C35 C36 H36A 125.7 . . ?
C37 C36 H36A 125.7 . . ?
Fe3 C36 H36A 125.4 . . ?
C36 C37 C33 107.9(8) . . ?
C36 C37 Fe3 70.3(5) . . ?
C33 C37 Fe3 69.6(5) . . ?
C36 C37 H37A 126.1 . . ?
C33 C37 H37A 126.1 . . ?
Fe3 C37 H37A 125.6 . . ?
C39 C38 C42 108.7(12) . . ?
C39 C38 Fe3 70.7(7) . . ?
C42 C38 Fe3 71.8(7) . . ?
C39 C38 H38A 125.7 . . ?
C42 C38 H38A 125.7 . . ?
Fe3 C38 H38A 123.4 . . ?
C38 C39 C40 106.5(11) . . ?
C38 C39 Fe3 68.7(6) . . ?
C40 C39 Fe3 70.1(6) . . ?
C38 C39 H39A 126.8 . . ?
C40 C39 H39A 126.8 . . ?
Fe3 C39 H39A 126 . . ?
C41 C40 C39 111.1(11) . . ?
C41 C40 Fe3 70.8(5) . . ?
C39 C40 Fe3 69.5(5) . . ?
C41 C40 H40A 124.4 . . ?
C39 C40 H40A 124.4 . . ?
Fe3 C40 H40A 127 . . ?
C40 C41 C42 104.5(11) . . ?
C40 C41 Fe3 69.2(6) . . ?
C42 C41 Fe3 69.4(6) . . ?
C40 C41 H41A 127.7 . . ?
C42 C41 H41A 127.7 . . ?
Fe3 C41 H41A 125.3 . . ?
C38 C42 C41 109.0(11) . . ?
C38 C42 Fe3 67.9(7) . . ?
C41 C42 Fe3 69.7(5) . . ?
C38 C42 H42A 125.5 . . ?
C41 C42 H42A 125.5 . . ?
Fe3 C42 H42A 128.5 . . ?
N1 C43 C44 120.2(7) . . ?
N1 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C45 C44 C43 119.5(7) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 119.9(7) . . ?
C44 C45 H45A 120 . . ?
C46 C45 H45A 120 . . ?
C45 C46 C52 118.4(7) . . ?
C45 C46 H46A 120.8 . . ?
C52 C46 H46A 120.8 . . ?
C51 C47 C48 119.6(7) . . ?
C51 C47 H47A 120.2 . . ?
C48 C47 H47A 120.2 . . ?
C49 C48 C47 118.9(7) . . ?
C49 C48 H48A 120.6 . . ?
C47 C48 H48A 120.6 . . ?
C48 C49 C50 118.0(7) . . ?
C48 C49 H49A 121 . . ?
C50 C49 H49A 121 . . ?
N2 C50 C49 125.1(7) . . ?
N2 C50 H50A 117.4 . . ?
C49 C50 H50A 117.4 . . ?
N2 C51 C47 121.6(6) . . ?
N2 C51 C52 115.3(6) . . ?
C47 C51 C52 123.1(6) . . ?
N1 C52 C46 123.0(7) . . ?
N1 C52 C51 115.7(6) . . ?
C46 C52 C51 121.3(6) . . ?
C54 C53 C58 116(2) . . ?
C54 C53 C59 125(2) . . ?
C58 C53 C59 119.3(18) . . ?
C53 C54 C55 122(2) . . ?
C53 C54 H54A 118.9 . . ?
C55 C54 H54A 118.9 . . ?
C56 C55 C54 121(2) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 118(2) . . ?
C55 C56 H56A 120.9 . . ?
C57 C56 H56A 120.9 . . ?
C58 C57 C56 120(2) . . ?
C58 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
C57 C58 C53 123(2) . . ?
C57 C58 H58A 118.6 . . ?
C53 C58 H58A 118.6 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C542 C532 C582 118(3) . . ?
C542 C532 C592 124(3) . . ?
C582 C532 C592 117(2) . . ?
C532 C542 C552 121(3) . . ?
C532 C542 H54B 119.6 . . ?
C552 C542 H54B 119.6 . . ?
C562 C552 C542 119(3) . . ?
C562 C552 H55B 120.3 . . ?
C542 C552 H55B 120.3 . . ?
C552 C562 C572 120(3) . . ?
C552 C562 H56B 120 . . ?
C572 C562 H56B 120 . . ?
C582 C572 C562 120(3) . . ?
C582 C572 H57B 120 . . ?
C562 C572 H57B 120 . . ?
C572 C582 C532 119(3) . . ?
C572 C582 H58B 120.3 . . ?
C532 C582 H58B 120.3 . . ?
C532 C592 H59D 109.5 . . ?
C532 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C532 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?
C543 C533 C583 118(3) . . ?
C543 C533 C593 123(3) . . ?
C583 C533 C593 118(2) . . ?
C533 C543 C553 120(3) . . ?
C533 C543 H54C 120.2 . . ?
C553 C543 H54C 120.2 . . ?
C563 C553 C543 122(3) . . ?
C563 C553 H55C 118.9 . . ?
C543 C553 H55C 118.9 . . ?
C553 C563 C573 118(3) . . ?
C553 C563 H56C 121.2 . . ?
C573 C563 H56C 121.2 . . ?
C583 C573 C563 120(3) . . ?
C583 C573 H57C 119.8 . . ?
C563 C573 H57C 119.8 . . ?
C573 C583 C533 121(3) . . ?
C573 C583 H58C 119.4 . . ?
C533 C583 H58C 119.4 . . ?
C533 C593 H59G 102.3 . . ?
C533 C593 H59H 117.5 . . ?
H59G C593 H59H 109.6 . . ?
C533 C593 H59I 108.4 . . ?
H59G C593 H59I 109.8 . . ?
H59H C593 H59I 108.8 . . ?

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1411756'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_date             2015-03-29T14:08:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H39 Fe3 O6 Sc, 0.5(C7 H8)'
_chemical_formula_sum            'C45.50 H43 Fe3 O6 Sc'
_chemical_formula_weight         898.31

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8445(12)
_cell_length_b                   14.2400(17)
_cell_length_c                   15.033(2)
_cell_angle_alpha                106.992(4)
_cell_angle_beta                 106.409(4)
_cell_angle_gamma                107.598(4)
_cell_volume                     1933.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1395
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      18.33

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             926

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.2438
_diffrn_reflns_number            14540
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             7319
_reflns_number_gt                3089
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7319
_refine_ls_number_parameters     483
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   0.658
_refine_ls_restrained_S_all      0.659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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'

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
Sc1 Sc 0.13983(9) 0.16461(7) 0.40602(7) 0.0218(2) Uani 1 1 d . . . . .
Fe1 Fe 0.17112(7) -0.09879(6) 0.07567(5) 0.0282(2) Uani 1 1 d . . . . .
Fe2 Fe 0.64741(7) 0.43659(6) 0.72692(6) 0.0291(2) Uani 1 1 d . . . . .
Fe3 Fe -0.24042(7) 0.32829(5) 0.33279(5) 0.0250(2) Uani 1 1 d . . . . .
O1 O 0.2418(3) 0.0947(2) 0.4865(2) 0.0262(8) Uani 1 1 d . . . . .
O2 O 0.2455(3) 0.1256(2) 0.3159(2) 0.0267(8) Uani 1 1 d . . . . .
O3 O 0.0465(3) 0.1903(2) 0.5097(2) 0.0248(8) Uani 1 1 d . . . . .
O4 O 0.2934(3) 0.3179(2) 0.5077(2) 0.0235(8) Uani 1 1 d . . . . .
O5 O -0.0346(3) 0.0167(2) 0.3158(2) 0.0276(9) Uani 1 1 d . . . . .
O6 O 0.0227(3) 0.2175(2) 0.3132(2) 0.0229(8) Uani 1 1 d . . . . .
C1 C 0.3226(5) -0.0296(4) 0.5253(4) 0.0363(14) Uani 1 1 d . . . . .
H1A H 0.3447 -0.0888 0.492 0.054 Uiso 1 1 calc R U . . .
H1B H 0.2415 -0.0586 0.5413 0.054 Uiso 1 1 calc R U . . .
H1C H 0.4048 0.0235 0.5883 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2875(4) 0.0235(4) 0.4558(4) 0.0220(13) Uani 1 1 d . . . . .
C3 C 0.3077(5) -0.0024(4) 0.3674(4) 0.0260(13) Uani 1 1 d . . . . .
H3A H 0.3365 -0.0594 0.3495 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2891(4) 0.0491(4) 0.3016(4) 0.0253(13) Uani 1 1 d . . . . .
C5 C 0.3196(4) 0.0191(4) 0.2096(4) 0.0255(13) Uani 1 1 d . . . . .
C6 C 0.3673(5) -0.0621(4) 0.1752(4) 0.0336(14) Uani 1 1 d . . . . .
H6A H 0.3928 -0.1038 0.2101 0.04 Uiso 1 1 calc R U . . .
C7 C 0.3698(5) -0.0695(4) 0.0803(4) 0.0396(16) Uani 1 1 d . . . . .
H7A H 0.3965 -0.1178 0.0398 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3253(5) 0.0080(4) 0.0552(4) 0.0366(15) Uani 1 1 d . . . . .
H8A H 0.3169 0.0203 -0.0046 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2963(4) 0.0629(4) 0.1363(4) 0.0297(14) Uani 1 1 d . . . . .
H9A H 0.2662 0.1196 0.1408 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0229(4) 0.2278(4) 0.6653(3) 0.0312(14) Uani 1 1 d . . . . .
H10A H 0.0784 0.2789 0.7368 0.047 Uiso 1 1 calc R U . . .
H10B H -0.0009 0.1537 0.66 0.047 Uiso 1 1 calc R U . . .
H10C H -0.0644 0.2367 0.6388 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1077(5) 0.2492(4) 0.6046(4) 0.0218(12) Uani 1 1 d . . . . .
C12 C 0.2443(5) 0.3301(3) 0.6543(3) 0.0244(12) Uani 1 1 d . . . . .
H12A H 0.2824 0.3657 0.7264 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3303(5) 0.3627(4) 0.6042(4) 0.0224(12) Uani 1 1 d . . . . .
C14 C 0.4699(5) 0.4558(4) 0.6648(4) 0.0204(12) Uani 1 1 d . . . . .
C15 C 0.5346(5) 0.5160(4) 0.7722(4) 0.0273(13) Uani 1 1 d . . . . .
H15A H 0.4932 0.5071 0.8188 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6709(5) 0.5908(4) 0.7968(4) 0.0342(14) Uani 1 1 d . . . . .
H16A H 0.7378 0.6415 0.8635 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6929(5) 0.5790(4) 0.7068(4) 0.0307(14) Uani 1 1 d . . . . .
H17A H 0.7759 0.6207 0.7023 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5699(5) 0.4944(4) 0.6251(4) 0.0270(13) Uani 1 1 d . . . . .
H18A H 0.5558 0.4677 0.5555 0.032 Uiso 1 1 calc R U . . .
C19 C -0.2703(5) -0.1150(4) 0.2315(4) 0.0467(16) Uani 1 1 d . . . . .
H19A H -0.3652 -0.1185 0.2012 0.07 Uiso 1 1 calc R U . . .
H19B H -0.261 -0.1325 0.2907 0.07 Uiso 1 1 calc R U . . .
H19C H -0.2555 -0.167 0.1811 0.07 Uiso 1 1 calc R U . . .
C20 C -0.1635(5) -0.0050(4) 0.2636(4) 0.0263(13) Uani 1 1 d . . . . .
C21 C -0.2031(5) 0.0718(4) 0.2373(3) 0.0265(13) Uani 1 1 d . . . . .
H21A H -0.3006 0.049 0.1977 0.032 Uiso 1 1 calc R U . . .
C22 C -0.1125(5) 0.1784(4) 0.2640(3) 0.0219(12) Uani 1 1 d . . . . .
C23 C -0.1711(5) 0.2513(4) 0.2366(3) 0.0199(12) Uani 1 1 d . . . . .
C24 C -0.0919(5) 0.3645(4) 0.2760(4) 0.0257(13) Uani 1 1 d . . . . .
H24A H 0.0077 0.4024 0.314 0.031 Uiso 1 1 calc R U . . .
C25 C -0.1868(6) 0.4116(4) 0.2490(4) 0.0386(15) Uani 1 1 d . . . . .
H25A H -0.1627 0.4864 0.266 0.046 Uiso 1 1 calc R U . . .
C26 C -0.3227(5) 0.3272(4) 0.1926(4) 0.0384(15) Uani 1 1 d . . . . .
H26A H -0.4071 0.3352 0.164 0.046 Uiso 1 1 calc R U . . .
C27 C -0.3142(5) 0.2290(4) 0.1852(3) 0.0301(13) Uani 1 1 d . . . . .
H27A H -0.3914 0.1595 0.1515 0.036 Uiso 1 1 calc R U . . .
C28 C -0.0032(5) -0.1635(4) 0.1008(4) 0.0333(14) Uani 1 1 d . . . . .
H28A H -0.0102 -0.1418 0.1646 0.04 Uiso 1 1 calc R U . . .
C29 C -0.0363(5) -0.1214(4) 0.0285(4) 0.0345(14) Uani 1 1 d . . . . .
H29A H -0.0709 -0.0671 0.0342 0.041 Uiso 1 1 calc R U . . .
C30 C -0.0090(5) -0.1744(4) -0.0547(4) 0.0374(15) Uani 1 1 d . . . . .
H30A H -0.0212 -0.161 -0.1143 0.045 Uiso 1 1 calc R U . . .
C31 C 0.0394(5) -0.2498(4) -0.0337(4) 0.0440(17) Uani 1 1 d . . . . .
H31A H 0.0654 -0.2965 -0.0765 0.053 Uiso 1 1 calc R U . . .
C32 C 0.0423(5) -0.2438(4) 0.0626(4) 0.0416(15) Uani 1 1 d . . . . .
H32A H 0.07 -0.2862 0.0956 0.05 Uiso 1 1 calc R U . . .
C33 C 0.5784(15) 0.2745(13) 0.6996(10) 0.031(6) Uiso 0.5 1 d D . P A 1
H33A H 0.483 0.2248 0.6765 0.037 Uiso 0.5 1 calc R U P A 1
C34 C 0.669(2) 0.3390(16) 0.7998(12) 0.032(6) Uiso 0.5 1 d D . P A 1
H34A H 0.6462 0.3402 0.8566 0.038 Uiso 0.5 1 calc R U P A 1
C35 C 0.8028(12) 0.4040(9) 0.8057(10) 0.023(3) Uiso 0.5 1 d D . P A 1
H35A H 0.8838 0.4565 0.8655 0.028 Uiso 0.5 1 calc R U P A 1
C36 C 0.7901(12) 0.3744(9) 0.7050(9) 0.025(3) Uiso 0.5 1 d D . P A 1
H36A H 0.8641 0.4038 0.6857 0.03 Uiso 0.5 1 calc R U P A 1
C37 C 0.6506(12) 0.2938(9) 0.6348(8) 0.035(4) Uiso 0.5 1 d D . P A 1
H37A H 0.6141 0.2609 0.5626 0.042 Uiso 0.5 1 calc R U P A 1
C332 C 0.7793(13) 0.4109(10) 0.8376(9) 0.044(4) Uiso 0.5 1 d D . P A 2
H33B H 0.8333 0.4584 0.9076 0.052 Uiso 0.5 1 calc R U P A 2
C342 C 0.6405(19) 0.3312(16) 0.7946(12) 0.037(7) Uiso 0.5 1 d D . P A 2
H34B H 0.5851 0.3147 0.8314 0.045 Uiso 0.5 1 calc R U P A 2
C352 C 0.5947(16) 0.2787(14) 0.6874(11) 0.033(6) Uiso 0.5 1 d D . P A 2
H35B H 0.5042 0.2226 0.6407 0.04 Uiso 0.5 1 calc R U P A 2
C362 C 0.7096(14) 0.3257(9) 0.6627(8) 0.026(3) Uiso 0.5 1 d D . P A 2
H36B H 0.7103 0.3067 0.5968 0.032 Uiso 0.5 1 calc R U P A 2
C372 C 0.8244(11) 0.4074(8) 0.7570(10) 0.026(3) Uiso 0.5 1 d D . P A 2
H37B H 0.9152 0.4516 0.7642 0.031 Uiso 0.5 1 calc R U P A 2
C38 C -0.2101(5) 0.2763(4) 0.4460(3) 0.0256(13) Uani 1 1 d . . . . .
H38A H -0.1649 0.2297 0.4532 0.031 Uiso 1 1 calc R U . . .
C39 C -0.1437(5) 0.3901(4) 0.4877(3) 0.0285(13) Uani 1 1 d . . . . .
H39A H -0.0456 0.4337 0.5283 0.034 Uiso 1 1 calc R U . . .
C40 C -0.2471(6) 0.4278(4) 0.4590(4) 0.0356(14) Uani 1 1 d . . . . .
H40A H -0.2312 0.5014 0.4766 0.043 Uiso 1 1 calc R U . . .
C41 C -0.3783(5) 0.3378(4) 0.3994(4) 0.0363(15) Uani 1 1 d . . . . .
H41A H -0.4667 0.3399 0.3696 0.044 Uiso 1 1 calc R U . . .
C42 C -0.3553(5) 0.2441(4) 0.3919(4) 0.0340(14) Uani 1 1 d . . . . .
H42A H -0.4257 0.1718 0.3565 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6310(10) 0.5053(11) 1.0274(10) 0.064(7) Uiso 0.5 1 d DG . P B -1
C44 C 0.6222(13) 0.6028(11) 1.0363(11) 0.063(7) Uiso 0.5 1 d G . P B -1
H44A H 0.7061 0.6669 1.0622 0.075 Uiso 0.5 1 calc R U P B -1
C45 C 0.4907(14) 0.6064(12) 1.0074(11) 0.102(9) Uiso 0.5 1 d G . P B -1
H45A H 0.4847 0.673 1.0135 0.122 Uiso 0.5 1 calc R U P B -1
C46 C 0.3681(12) 0.5126(13) 0.9695(11) 0.069(8) Uiso 0.5 1 d G . P B -1
H46A H 0.2782 0.5151 0.9497 0.082 Uiso 0.5 1 calc R U P B -1
C47 C 0.3769(10) 0.4151(12) 0.9605(10) 0.083(8) Uiso 0.5 1 d G . P B -1
H47A H 0.293 0.351 0.9347 0.1 Uiso 0.5 1 calc R U P B -1
C48 C 0.5084(10) 0.4115(11) 0.9895(10) 0.030(4) Uiso 0.5 1 d G . P B -1
H48A H 0.5144 0.3449 0.9834 0.045 Uiso 0.5 1 calc R U P B -1
C49 C 0.7788(10) 0.5061(10) 1.0568(10) 0.102(5) Uiso 0.5 1 d D . P B -1
H49A H 0.7707 0.433 1.0472 0.153 Uiso 0.5 1 calc R U P B -1
H49B H 0.8222 0.5297 1.0137 0.153 Uiso 0.5 1 calc R U P B -1
H49C H 0.8378 0.5559 1.1283 0.153 Uiso 0.5 1 calc R U P B -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sc1 O2 2.069(3) . ?
Sc1 O4 2.071(3) . ?
Sc1 O1 2.071(3) . ?
Sc1 O6 2.078(3) . ?
Sc1 O5 2.079(3) . ?
Sc1 O3 2.090(3) . ?
Fe1 C5 2.006(5) . ?
Fe1 C6 2.027(5) . ?
Fe1 C32 2.029(5) . ?
Fe1 C31 2.030(5) . ?
Fe1 C28 2.030(5) . ?
Fe1 C30 2.036(5) . ?
Fe1 C9 2.039(5) . ?
Fe1 C7 2.044(5) . ?
Fe1 C29 2.048(5) . ?
Fe1 C8 2.057(5) . ?
Fe2 C352 1.996(18) . ?
Fe2 C362 2.001(11) . ?
Fe2 C15 2.023(4) . ?
Fe2 C14 2.026(4) . ?
Fe2 C35 2.031(11) . ?
Fe2 C34 2.032(17) . ?
Fe2 C16 2.038(5) . ?
Fe2 C342 2.039(17) . ?
Fe2 C18 2.039(5) . ?
Fe2 C372 2.041(10) . ?
Fe2 C36 2.058(10) . ?
Fe2 C332 2.068(12) . ?
Fe3 C27 2.010(5) . ?
Fe3 C23 2.011(4) . ?
Fe3 C38 2.030(5) . ?
Fe3 C24 2.030(4) . ?
Fe3 C42 2.031(5) . ?
Fe3 C26 2.036(5) . ?
Fe3 C41 2.037(5) . ?
Fe3 C39 2.039(5) . ?
Fe3 C40 2.044(5) . ?
Fe3 C25 2.050(5) . ?
O1 C2 1.284(5) . ?
O2 C4 1.299(5) . ?
O3 C11 1.268(5) . ?
O4 C13 1.284(5) . ?
O5 C20 1.282(5) . ?
O6 C22 1.288(5) . ?
C1 C2 1.489(6) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C3 1.370(6) . ?
C3 C4 1.400(6) . ?
C3 H3A 0.95 . ?
C4 C5 1.485(6) . ?
C5 C9 1.416(6) . ?
C5 C6 1.427(6) . ?
C6 C7 1.407(6) . ?
C6 H6A 0.95 . ?
C7 C8 1.435(6) . ?
C7 H7A 0.95 . ?
C8 C9 1.416(6) . ?
C8 H8A 0.95 . ?
C9 H9A 0.95 . ?
C10 C11 1.497(5) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.385(5) . ?
C12 C13 1.410(6) . ?
C12 H12A 0.95 . ?
C13 C14 1.477(6) . ?
C14 C15 1.422(6) . ?
C14 C18 1.426(6) . ?
C15 C16 1.402(6) . ?
C15 H15A 0.95 . ?
C16 C17 1.410(6) . ?
C16 H16A 0.95 . ?
C17 C18 1.407(6) . ?
C17 H17A 0.95 . ?
C18 H18A 0.95 . ?
C19 C20 1.473(6) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.406(6) . ?
C21 C22 1.396(6) . ?
C21 H21A 0.95 . ?
C22 C23 1.467(6) . ?
C23 C27 1.409(6) . ?
C23 C24 1.416(6) . ?
C24 C25 1.420(6) . ?
C24 H24A 0.95 . ?
C25 C26 1.401(6) . ?
C25 H25A 0.95 . ?
C26 C27 1.404(6) . ?
C26 H26A 0.95 . ?
C27 H27A 0.95 . ?
C28 C29 1.399(6) . ?
C28 C32 1.415(6) . ?
C28 H28A 0.95 . ?
C29 C30 1.420(6) . ?
C29 H29A 0.95 . ?
C30 C31 1.405(6) . ?
C30 H30A 0.95 . ?
C31 C32 1.415(7) . ?
C31 H31A 0.95 . ?
C32 H32A 0.95 . ?
C33 C34 1.37(2) . ?
C33 C37 1.448(15) . ?
C33 H33A 0.95 . ?
C34 C35 1.427(18) . ?
C34 H34A 0.95 . ?
C35 C36 1.401(13) . ?
C35 H35A 0.95 . ?
C36 C37 1.435(13) . ?
C36 H36A 0.95 . ?
C37 H37A 0.95 . ?
C332 C342 1.40(2) . ?
C332 C372 1.423(14) . ?
C332 H33B 0.95 . ?
C342 C352 1.422(19) . ?
C342 H34B 0.95 . ?
C352 C362 1.428(15) . ?
C352 H35B 0.95 . ?
C362 C372 1.441(13) . ?
C362 H36B 0.95 . ?
C372 H37B 0.95 . ?
C38 C42 1.404(6) . ?
C38 C39 1.408(6) . ?
C38 H38A 0.95 . ?
C39 C40 1.399(6) . ?
C39 H39A 0.95 . ?
C40 C41 1.406(6) . ?
C40 H40A 0.95 . ?
C41 C42 1.409(6) . ?
C41 H41A 0.95 . ?
C42 H42A 0.95 . ?
C43 C44 1.39 . ?
C43 C48 1.39 . ?
C43 C49 1.533(9) . ?
C44 C45 1.39 . ?
C44 H44A 0.95 . ?
C45 C46 1.39 . ?
C45 H45A 0.95 . ?
C46 C47 1.39 . ?
C46 H46A 0.95 . ?
C47 C48 1.39 . ?
C47 H47A 0.95 . ?
C48 H48A 0.95 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?

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 Sc1 O4 98.00(12) . . ?
O2 Sc1 O1 82.69(12) . . ?
O4 Sc1 O1 91.11(12) . . ?
O2 Sc1 O6 95.60(12) . . ?
O4 Sc1 O6 95.16(12) . . ?
O1 Sc1 O6 173.67(13) . . ?
O2 Sc1 O5 91.17(12) . . ?
O4 Sc1 O5 170.77(12) . . ?
O1 Sc1 O5 91.08(12) . . ?
O6 Sc1 O5 82.86(12) . . ?
O2 Sc1 O3 170.55(13) . . ?
O4 Sc1 O3 83.02(11) . . ?
O1 Sc1 O3 87.90(12) . . ?
O6 Sc1 O3 93.66(12) . . ?
O5 Sc1 O3 88.10(12) . . ?
C5 Fe1 C6 41.44(16) . . ?
C5 Fe1 C32 122.8(2) . . ?
C6 Fe1 C32 106.3(2) . . ?
C5 Fe1 C31 159.7(2) . . ?
C6 Fe1 C31 122.8(2) . . ?
C32 Fe1 C31 40.82(19) . . ?
C5 Fe1 C28 106.6(2) . . ?
C6 Fe1 C28 121.2(2) . . ?
C32 Fe1 C28 40.79(17) . . ?
C31 Fe1 C28 68.6(2) . . ?
C5 Fe1 C30 157.9(2) . . ?
C6 Fe1 C30 159.8(2) . . ?
C32 Fe1 C30 68.2(2) . . ?
C31 Fe1 C30 40.44(18) . . ?
C28 Fe1 C30 68.2(2) . . ?
C5 Fe1 C9 40.96(17) . . ?
C6 Fe1 C9 68.85(19) . . ?
C32 Fe1 C9 160.2(2) . . ?
C31 Fe1 C9 157.9(2) . . ?
C28 Fe1 C9 124.0(2) . . ?
C30 Fe1 C9 122.9(2) . . ?
C5 Fe1 C7 68.88(19) . . ?
C6 Fe1 C7 40.45(17) . . ?
C32 Fe1 C7 121.2(2) . . ?
C31 Fe1 C7 107.3(2) . . ?
C28 Fe1 C7 156.8(2) . . ?
C30 Fe1 C7 124.4(2) . . ?
C9 Fe1 C7 68.35(19) . . ?
C5 Fe1 C29 121.61(19) . . ?
C6 Fe1 C29 157.2(2) . . ?
C32 Fe1 C29 68.0(2) . . ?
C31 Fe1 C29 68.26(19) . . ?
C28 Fe1 C29 40.12(17) . . ?
C30 Fe1 C29 40.68(17) . . ?
C9 Fe1 C29 108.58(19) . . ?
C7 Fe1 C29 161.5(2) . . ?
C5 Fe1 C8 68.92(19) . . ?
C6 Fe1 C8 68.8(2) . . ?
C32 Fe1 C8 157.5(2) . . ?
C31 Fe1 C8 122.1(2) . . ?
C28 Fe1 C8 160.6(2) . . ?
C30 Fe1 C8 108.5(2) . . ?
C9 Fe1 C8 40.44(16) . . ?
C7 Fe1 C8 40.96(18) . . ?
C29 Fe1 C8 124.9(2) . . ?
C352 Fe2 C362 41.9(5) . . ?
C352 Fe2 C15 125.3(5) . . ?
C362 Fe2 C15 165.1(4) . . ?
C352 Fe2 C14 108.2(5) . . ?
C362 Fe2 C14 128.2(4) . . ?
C15 Fe2 C14 41.11(16) . . ?
C15 Fe2 C35 131.8(4) . . ?
C14 Fe2 C35 167.6(4) . . ?
C15 Fe2 C34 110.8(4) . . ?
C14 Fe2 C34 127.2(5) . . ?
C35 Fe2 C34 41.1(5) . . ?
C352 Fe2 C16 162.1(5) . . ?
C362 Fe2 C16 154.0(4) . . ?
C15 Fe2 C16 40.37(16) . . ?
C14 Fe2 C16 68.09(18) . . ?
C35 Fe2 C16 113.2(4) . . ?
C34 Fe2 C16 124.0(5) . . ?
C352 Fe2 C342 41.3(6) . . ?
C362 Fe2 C342 69.3(5) . . ?
C15 Fe2 C342 105.6(5) . . ?
C14 Fe2 C342 119.6(5) . . ?
C16 Fe2 C342 124.0(5) . . ?
C352 Fe2 C18 121.7(5) . . ?
C362 Fe2 C18 109.6(3) . . ?
C15 Fe2 C18 68.95(19) . . ?
C14 Fe2 C18 41.08(16) . . ?
C35 Fe2 C18 151.3(4) . . ?
C34 Fe2 C18 162.7(6) . . ?
C16 Fe2 C18 67.80(19) . . ?
C342 Fe2 C18 156.0(5) . . ?
C352 Fe2 C372 69.6(5) . . ?
C362 Fe2 C372 41.8(4) . . ?
C15 Fe2 C372 150.6(4) . . ?
C14 Fe2 C372 167.1(4) . . ?
C16 Fe2 C372 118.1(3) . . ?
C342 Fe2 C372 67.7(5) . . ?
C18 Fe2 C372 128.5(4) . . ?
C15 Fe2 C36 170.1(4) . . ?
C14 Fe2 C36 148.2(4) . . ?
C35 Fe2 C36 40.1(4) . . ?
C34 Fe2 C36 66.9(5) . . ?
C16 Fe2 C36 132.1(4) . . ?
C18 Fe2 C36 116.3(3) . . ?
C352 Fe2 C332 69.2(5) . . ?
C362 Fe2 C332 69.8(4) . . ?
C15 Fe2 C332 115.9(4) . . ?
C14 Fe2 C332 151.7(4) . . ?
C16 Fe2 C332 105.3(4) . . ?
C342 Fe2 C332 39.8(6) . . ?
C18 Fe2 C332 163.9(4) . . ?
C372 Fe2 C332 40.5(4) . . ?
C27 Fe3 C23 41.04(16) . . ?
C27 Fe3 C38 122.88(19) . . ?
C23 Fe3 C38 105.92(18) . . ?
C27 Fe3 C24 68.63(19) . . ?
C23 Fe3 C24 41.02(16) . . ?
C38 Fe3 C24 121.17(19) . . ?
C27 Fe3 C42 105.5(2) . . ?
C23 Fe3 C42 118.80(19) . . ?
C38 Fe3 C42 40.46(16) . . ?
C24 Fe3 C42 155.23(19) . . ?
C27 Fe3 C26 40.60(16) . . ?
C23 Fe3 C26 68.49(18) . . ?
C38 Fe3 C26 160.2(2) . . ?
C24 Fe3 C26 67.89(19) . . ?
C42 Fe3 C26 124.2(2) . . ?
C27 Fe3 C41 119.8(2) . . ?
C23 Fe3 C41 154.4(2) . . ?
C38 Fe3 C41 68.13(19) . . ?
C24 Fe3 C41 163.3(2) . . ?
C42 Fe3 C41 40.53(17) . . ?
C26 Fe3 C41 108.2(2) . . ?
C27 Fe3 C39 160.75(19) . . ?
C23 Fe3 C39 124.85(19) . . ?
C38 Fe3 C39 40.48(16) . . ?
C24 Fe3 C39 109.39(19) . . ?
C42 Fe3 C39 67.82(19) . . ?
C26 Fe3 C39 158.0(2) . . ?
C41 Fe3 C39 67.71(19) . . ?
C27 Fe3 C40 156.1(2) . . ?
C23 Fe3 C40 162.6(2) . . ?
C38 Fe3 C40 67.87(19) . . ?
C24 Fe3 C40 127.0(2) . . ?
C42 Fe3 C40 67.82(19) . . ?
C26 Fe3 C40 122.8(2) . . ?
C41 Fe3 C40 40.30(17) . . ?
C39 Fe3 C40 40.06(16) . . ?
C27 Fe3 C25 68.4(2) . . ?
C23 Fe3 C25 68.91(18) . . ?
C38 Fe3 C25 157.5(2) . . ?
C24 Fe3 C25 40.72(17) . . ?
C42 Fe3 C25 161.5(2) . . ?
C26 Fe3 C25 40.11(17) . . ?
C41 Fe3 C25 125.95(19) . . ?
C39 Fe3 C25 123.4(2) . . ?
C40 Fe3 C25 110.2(2) . . ?
C2 O1 Sc1 129.4(3) . . ?
C4 O2 Sc1 128.7(3) . . ?
C11 O3 Sc1 127.7(3) . . ?
C13 O4 Sc1 127.7(3) . . ?
C20 O5 Sc1 130.5(3) . . ?
C22 O6 Sc1 129.0(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.2(5) . . ?
O1 C2 C1 115.2(4) . . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C4 124.8(5) . . ?
C2 C3 H3A 117.6 . . ?
C4 C3 H3A 117.6 . . ?
O2 C4 C3 123.4(5) . . ?
O2 C4 C5 115.4(5) . . ?
C3 C4 C5 121.2(5) . . ?
C9 C5 C6 107.9(4) . . ?
C9 C5 C4 124.7(5) . . ?
C6 C5 C4 127.2(5) . . ?
C9 C5 Fe1 70.8(3) . . ?
C6 C5 Fe1 70.1(3) . . ?
C4 C5 Fe1 121.5(3) . . ?
C7 C6 C5 107.8(5) . . ?
C7 C6 Fe1 70.4(3) . . ?
C5 C6 Fe1 68.5(3) . . ?
C7 C6 H6A 126.1 . . ?
C5 C6 H6A 126.1 . . ?
Fe1 C6 H6A 126.6 . . ?
C6 C7 C8 108.5(5) . . ?
C6 C7 Fe1 69.1(3) . . ?
C8 C7 Fe1 70.0(3) . . ?
C6 C7 H7A 125.7 . . ?
C8 C7 H7A 125.7 . . ?
Fe1 C7 H7A 126.7 . . ?
C9 C8 C7 107.2(5) . . ?
C9 C8 Fe1 69.1(3) . . ?
C7 C8 Fe1 69.0(3) . . ?
C9 C8 H8A 126.4 . . ?
C7 C8 H8A 126.4 . . ?
Fe1 C8 H8A 127 . . ?
C8 C9 C5 108.6(5) . . ?
C8 C9 Fe1 70.4(3) . . ?
C5 C9 Fe1 68.3(3) . . ?
C8 C9 H9A 125.7 . . ?
C5 C9 H9A 125.7 . . ?
Fe1 C9 H9A 127.2 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 C12 125.0(4) . . ?
O3 C11 C10 116.0(4) . . ?
C12 C11 C10 118.9(4) . . ?
C11 C12 C13 123.9(4) . . ?
C11 C12 H12A 118 . . ?
C13 C12 H12A 118 . . ?
O4 C13 C12 124.0(4) . . ?
O4 C13 C14 117.1(4) . . ?
C12 C13 C14 118.9(4) . . ?
C15 C14 C18 107.7(4) . . ?
C15 C14 C13 127.3(5) . . ?
C18 C14 C13 124.8(4) . . ?
C15 C14 Fe2 69.4(3) . . ?
C18 C14 Fe2 70.0(3) . . ?
C13 C14 Fe2 121.7(3) . . ?
C16 C15 C14 107.4(4) . . ?
C16 C15 Fe2 70.4(3) . . ?
C14 C15 Fe2 69.5(3) . . ?
C16 C15 H15A 126.3 . . ?
C14 C15 H15A 126.3 . . ?
Fe2 C15 H15A 125.4 . . ?
C15 C16 C17 109.3(4) . . ?
C15 C16 Fe2 69.2(3) . . ?
C17 C16 Fe2 71.1(3) . . ?
C15 C16 H16A 125.4 . . ?
C17 C16 H16A 125.4 . . ?
Fe2 C16 H16A 125.8 . . ?
C18 C17 C16 107.7(4) . . ?
C18 C17 Fe2 68.8(3) . . ?
C16 C17 Fe2 68.7(3) . . ?
C18 C17 H17A 126.2 . . ?
C16 C17 H17A 126.2 . . ?
Fe2 C17 H17A 127.9 . . ?
C17 C18 C14 108.0(4) . . ?
C17 C18 Fe2 71.2(3) . . ?
C14 C18 Fe2 69.0(3) . . ?
C17 C18 H18A 126 . . ?
C14 C18 H18A 126 . . ?
Fe2 C18 H18A 125.4 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 122.1(5) . . ?
O5 C20 C19 117.2(4) . . ?
C21 C20 C19 120.8(5) . . ?
C22 C21 C20 126.1(5) . . ?
C22 C21 H21A 116.9 . . ?
C20 C21 H21A 116.9 . . ?
O6 C22 C21 123.0(4) . . ?
O6 C22 C23 117.3(4) . . ?
C21 C22 C23 119.8(4) . . ?
C27 C23 C24 107.4(4) . . ?
C27 C23 C22 128.1(5) . . ?
C24 C23 C22 123.4(4) . . ?
C27 C23 Fe3 69.4(3) . . ?
C24 C23 Fe3 70.2(3) . . ?
C22 C23 Fe3 116.8(3) . . ?
C23 C24 C25 108.3(4) . . ?
C23 C24 Fe3 68.8(3) . . ?
C25 C24 Fe3 70.4(3) . . ?
C23 C24 H24A 125.9 . . ?
C25 C24 H24A 125.9 . . ?
Fe3 C24 H24A 126.6 . . ?
C26 C25 C24 107.2(4) . . ?
C26 C25 Fe3 69.4(3) . . ?
C24 C25 Fe3 68.9(3) . . ?
C26 C25 H25A 126.4 . . ?
C24 C25 H25A 126.4 . . ?
Fe3 C25 H25A 126.8 . . ?
C25 C26 C27 109.0(4) . . ?
C25 C26 Fe3 70.5(3) . . ?
C27 C26 Fe3 68.7(3) . . ?
C25 C26 H26A 125.5 . . ?
C27 C26 H26A 125.5 . . ?
Fe3 C26 H26A 126.9 . . ?
C26 C27 C23 108.1(4) . . ?
C26 C27 Fe3 70.7(3) . . ?
C23 C27 Fe3 69.5(3) . . ?
C26 C27 H27A 125.9 . . ?
C23 C27 H27A 125.9 . . ?
Fe3 C27 H27A 125.4 . . ?
C29 C28 C32 108.3(5) . . ?
C29 C28 Fe1 70.6(3) . . ?
C32 C28 Fe1 69.6(3) . . ?
C29 C28 H28A 125.9 . . ?
C32 C28 H28A 125.9 . . ?
Fe1 C28 H28A 125.5 . . ?
C28 C29 C30 107.9(5) . . ?
C28 C29 Fe1 69.3(3) . . ?
C30 C29 Fe1 69.2(3) . . ?
C28 C29 H29A 126 . . ?
C30 C29 H29A 126 . . ?
Fe1 C29 H29A 127 . . ?
C31 C30 C29 108.1(5) . . ?
C31 C30 Fe1 69.5(3) . . ?
C29 C30 Fe1 70.1(3) . . ?
C31 C30 H30A 125.9 . . ?
C29 C30 H30A 125.9 . . ?
Fe1 C30 H30A 126.1 . . ?
C30 C31 C32 107.8(5) . . ?
C30 C31 Fe1 70.0(3) . . ?
C32 C31 Fe1 69.6(3) . . ?
C30 C31 H31A 126.1 . . ?
C32 C31 H31A 126.1 . . ?
Fe1 C31 H31A 125.9 . . ?
C28 C32 C31 107.9(5) . . ?
C28 C32 Fe1 69.6(3) . . ?
C31 C32 Fe1 69.6(3) . . ?
C28 C32 H32A 126.1 . . ?
C31 C32 H32A 126.1 . . ?
Fe1 C32 H32A 126.3 . . ?
C34 C33 C37 109.6(12) . . ?
C34 C33 Fe2 68.9(10) . . ?
C37 C33 Fe2 71.5(8) . . ?
C34 C33 H33A 125.2 . . ?
C37 C33 H33A 125.2 . . ?
Fe2 C33 H33A 126 . . ?
C33 C34 C35 109.6(11) . . ?
C33 C34 Fe2 71.9(10) . . ?
C35 C34 Fe2 69.4(8) . . ?
C33 C34 H34A 125.2 . . ?
C35 C34 H34A 125.2 . . ?
Fe2 C34 H34A 125 . . ?
C36 C35 C34 105.8(11) . . ?
C36 C35 Fe2 71.0(6) . . ?
C34 C35 Fe2 69.5(8) . . ?
C36 C35 H35A 127.1 . . ?
C34 C35 H35A 127.1 . . ?
Fe2 C35 H35A 124.1 . . ?
C35 C36 C37 111.1(9) . . ?
C35 C36 Fe2 68.9(6) . . ?
C37 C36 Fe2 72.1(6) . . ?
C35 C36 H36A 124.5 . . ?
C37 C36 H36A 124.5 . . ?
Fe2 C36 H36A 126.1 . . ?
C36 C37 C33 103.9(9) . . ?
C36 C37 Fe2 67.7(5) . . ?
C33 C37 Fe2 68.1(8) . . ?
C36 C37 H37A 128.1 . . ?
C33 C37 H37A 128.1 . . ?
Fe2 C37 H37A 127.6 . . ?
C342 C332 C372 107.1(10) . . ?
C342 C332 Fe2 68.9(8) . . ?
C372 C332 Fe2 68.7(6) . . ?
C342 C332 H33B 126.4 . . ?
C372 C332 H33B 126.4 . . ?
Fe2 C332 H33B 127.5 . . ?
C332 C342 C352 109.9(11) . . ?
C332 C342 Fe2 71.2(8) . . ?
C352 C342 Fe2 67.8(9) . . ?
C332 C342 H34B 125.1 . . ?
C352 C342 H34B 125.1 . . ?
Fe2 C342 H34B 127.6 . . ?
C342 C352 C362 107.5(13) . . ?
C342 C352 Fe2 71.0(10) . . ?
C362 C352 Fe2 69.2(8) . . ?
C342 C352 H35B 126.3 . . ?
C362 C352 H35B 126.3 . . ?
Fe2 C352 H35B 125.1 . . ?
C352 C362 C372 106.8(10) . . ?
C352 C362 Fe2 68.9(8) . . ?
C372 C362 Fe2 70.6(6) . . ?
C352 C362 H36B 126.6 . . ?
C372 C362 H36B 126.6 . . ?
Fe2 C362 H36B 125.5 . . ?
C332 C372 C362 108.7(9) . . ?
C332 C372 Fe2 70.8(6) . . ?
C362 C372 Fe2 67.6(6) . . ?
C332 C372 H37B 125.7 . . ?
C362 C372 H37B 125.7 . . ?
Fe2 C372 H37B 127.5 . . ?
C42 C38 C39 107.7(4) . . ?
C42 C38 Fe3 69.8(3) . . ?
C39 C38 Fe3 70.1(3) . . ?
C42 C38 H38A 126.1 . . ?
C39 C38 H38A 126.1 . . ?
Fe3 C38 H38A 125.5 . . ?
C40 C39 C38 108.3(4) . . ?
C40 C39 Fe3 70.1(3) . . ?
C38 C39 Fe3 69.4(3) . . ?
C40 C39 H39A 125.9 . . ?
C38 C39 H39A 125.9 . . ?
Fe3 C39 H39A 126.2 . . ?
C39 C40 C41 108.2(4) . . ?
C39 C40 Fe3 69.8(3) . . ?
C41 C40 Fe3 69.6(3) . . ?
C39 C40 H40A 125.9 . . ?
C41 C40 H40A 125.9 . . ?
Fe3 C40 H40A 126.3 . . ?
C40 C41 C42 107.7(4) . . ?
C40 C41 Fe3 70.1(3) . . ?
C42 C41 Fe3 69.5(3) . . ?
C40 C41 H41A 126.1 . . ?
C42 C41 H41A 126.1 . . ?
Fe3 C41 H41A 125.8 . . ?
C38 C42 C41 108.1(5) . . ?
C38 C42 Fe3 69.7(3) . . ?
C41 C42 Fe3 70.0(3) . . ?
C38 C42 H42A 125.9 . . ?
C41 C42 H42A 125.9 . . ?
Fe3 C42 H42A 126 . . ?
C44 C43 C48 120 . . ?
C44 C43 C49 117.4(8) . . ?
C48 C43 C49 122.6(8) . . ?
C45 C44 C43 120 . . ?
C45 C44 H44A 120 . . ?
C43 C44 H44A 120 . . ?
C44 C45 C46 120 . . ?
C44 C45 H45A 120 . . ?
C46 C45 H45A 120 . . ?
C47 C46 C45 120 . . ?
C47 C46 H46A 120 . . ?
C45 C46 H46A 120 . . ?
C46 C47 C48 120 . . ?
C46 C47 H47A 120 . . ?
C48 C47 H47A 120 . . ?
C47 C48 C43 120 . . ?
C47 C48 H48A 120 . . ?
C43 C48 H48A 120 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1451934'
_audit_update_record             
;
2016-02-05 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_measurement_device_type  'Bruker D8 ADVANCE'
_diffrn_detector                 LYNXEYE

_pd_meas_number_of_points        2350
_pd_meas_2theta_range_min        3
_pd_meas_2theta_range_max        50
_pd_meas_2theta_range_inc        0.02

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.54439
_diffrn_radiation_monochromator  none

_chemical_formula_moiety         'C52 H47 Fe3 N2 O6 Pr1, C7 H8'
_chemical_formula_sum            'C59 H55 Fe3 N2 O6 Pr'
_chemical_formula_weight         1196.52

_cell_length_a                   12.06139(44)
_cell_length_b                   13.67584(54)
_cell_length_c                   16.68548(62)
_cell_angle_alpha                81.0395(26)
_cell_angle_beta                 74.6467(30)
_cell_angle_gamma                88.7621(32)
_cell_volume                     2621.09(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_diffrn_ambient_temperature      296
_refine_ls_R_I_factor            .026
_pd_proc_ls_prof_R_factor        0.026
_pd_proc_ls_prof_wR_factor       0.034
_pd_proc_ls_prof_wR_expected     0.025
_refine_ls_goodness_of_fit_all   1.40

_refine_special_details          
;


File 1 : T:\Powder\Andrey_Ilyukhin\2015\03_11\Pr_Fcacac_bpy.raw
Range Number :  1

R-Values 

Rexp : 2.46    Rwp : 3.44     Rp  : 2.64   GOF : 1.40
Rexp`: 3.02    Rwp`: 4.22     Rp` : 4.53   DW  : 1.09

Quantitative Analysis - Rietveld 
   Phase 1  : Structure                      100.000 %

Background 
   One on X                                 13920(160)
   Chebychev polynomial, Coefficient  0      373(13)
                                      1      1522(16)
                                      2      -901.6(92)
                                      3      518.3(58)
                                      4      -244.4(31)
                                      5      71.1(22)

Instrument 
   Primary radius (mm)                       280
   Secondary radius (mm)                     280
   Linear PSD 2Th angular range (°)          2.915
      FDS angle (°)                          0.15
      Beam spill, sample length (mm)         20
         Intensity not corrected
   Full Axial Convolution
      Filament length (mm)                   12
      Sample length (mm)                     10
      Receiving Slit length (mm)             12
      Primary Sollers (°)                    2.5
      Secondary Sollers (°)                  2.5

Corrections 
   Zero error                                0.036
   LP Factor                                 0

Miscellaneous 
   Start X                                   3
   Finish X                                  50

Structure 1 
   Phase name                                Structure
   R-Bragg                                   2.615
   Spacegroup                                P-1
   Scale                                     0.00001316(10)
   Cell Mass                                 2436.280
   Cell Volume (A^3)                         2621.09(18)
   Wt% - Rietveld                            100.000
   Crystal Linear Absorption Coeff. (1/cm)   136.2763(92)
   Crystal Density (g/cm^3)                  1.54346(10)
   Preferred Orientation (Dir 1 : 0 0 1)     0.8715(28)
   PV_TCHZ peak type
      U                                      0.048(18)
      V                                      -0.0058(50)
      W                                      0.00182(32)
      Z                                      0
      X                                      0.068(10)
      Y                                      0
   Lattice parameters
      a (A)                                  12.06139(44)
      b (A)                                  13.67584(54)
      c (A)                                  16.68548(62)
      alpha (°)                              81.0395(26)
      beta  (°)                              74.6467(30)
      gamma (°)                              88.7621(32)

Site  Np    x           y           z         Atom Occ       Beq 
Pr1   2   0.30493     0.19309     0.36848     Pr   1         3
Fe1   2   0.73655     0.31831     0.09104     Fe   1         3
Fe2   2   0.12059     0.38853     0.67974     Fe   1         3
Fe3   2   0.19043     0.08539     0.05917     Fe   1         3
O1    2   0.23980     0.33040     0.28660     O    1         4
O2    2   0.45480     0.23340     0.24450     O    1         4
O3    2   0.46170     0.22270     0.41920     O    1         4
O4    2   0.24930     0.31280     0.45940     O    1         4
O5    2   0.39930     0.03840     0.34530     O    1         4
O6    2   0.21400     0.11580     0.28560     O    1         4
N1    2   0.08870     0.16510     0.45120     N    1         4
N2    2   0.25240     0.07370     0.51250     N    1         4
C1    2   0.19830     0.44690     0.17880     C    1         4
H1A   2   0.12720     0.45070     0.22460     H    1         6
H1B   2   0.17820     0.42590     0.13020     H    1         6
H1C   2   0.23830     0.51410     0.16150     H    1         6
C2    2   0.27780     0.36920     0.20980     C    1         4
C3    2   0.38250     0.35340     0.15210     C    1         4
H3A   2   0.39930     0.39000     0.09610     H    1         6
C4    2   0.46510     0.28520     0.17310     C    1         4
C5    2   0.57290     0.26710     0.10550     C    1         4
C6    2   0.64600     0.18470     0.11420     C    1         4
H6A   2   0.63650     0.13380     0.16270     H    1         6
C7    2   0.73580     0.19170     0.03810     C    1         4
H7A   2   0.79770     0.14590     0.02670     H    1         6
C8    2   0.71920     0.27670     -0.01820    C    1         4
H8A   2   0.76710     0.29780     -0.07420    H    1         6
C9    2   0.62000     0.32520     0.02230     C    1         4
H9A   2   0.58930     0.38560     -0.00080    H    1         6
C10   2   0.74300     0.38160     0.19230     C    0.72      4
H10A  2   0.68360     0.37390     0.24450     H    0.72      6
C11   2   0.75370     0.46100     0.12020     C    0.72      4
H11A  2   0.70560     0.51770     0.11510     H    0.72      6
C12   2   0.86240     0.43150     0.05330     C    0.72      4
H12A  2   0.89380     0.46610     -0.00290    H    0.72      6
C13   2   0.90510     0.34460     0.09160     C    0.72      4
H13A  2   0.97200     0.31030     0.06500     H    0.72      6
C14   2   0.83970     0.31650     0.16970     C    0.72      4
H14A  2   0.85480     0.25960     0.20700     H    0.72      6
C102  2   0.76300     0.30700     0.20800     C    0.28      4
H10B  2   0.72270     0.25190     0.24980     H    0.28      6
C112  2   0.72400     0.41000     0.19200     C    0.28      4
H11B  2   0.66640     0.44570     0.22780     H    0.28      6
C122  2   0.80100     0.44900     0.10000     C    0.28      4
H12B  2   0.78990     0.50680     0.06220     H    0.28      6
C132  2   0.89100     0.38000     0.08400     C    0.28      4
H13B  2   0.95490     0.38560     0.03390     H    0.28      6
C142  2   0.87500     0.30600     0.14800     C    0.28      4
H14B  2   0.93090     0.25610     0.15420     H    0.28      6
C15   2   0.59690     0.26140     0.48900     C    1         4
H15A  2   0.64220     0.21530     0.45240     H    1         6
H15B  2   0.58780     0.23270     0.54860     H    1         6
H15C  2   0.63760     0.32820     0.47610     H    1         6
C16   2   0.48020     0.27330     0.47380     C    1         4
C17   2   0.40260     0.33560     0.51930     C    1         4
H17A  2   0.42600     0.36820     0.55950     H    1         6
C18   2   0.29090     0.35360     0.50930     C    1         4
C19   2   0.21470     0.42570     0.55740     C    1         4
C20   2   0.09400     0.43420     0.56340     C    1         4
H20A  2   0.05150     0.39810     0.53550     H    1         6
C21   2   0.04860     0.50580     0.61820     C    1         4
H21A  2   -0.03010    0.52510     0.63420     H    1         6
C22   2   0.13890     0.54330     0.64470     C    1         4
H22A  2   0.13230     0.59360     0.68070     H    1         6
C23   2   0.24090     0.49450     0.60920     C    1         4
H23A  2   0.31480     0.50510     0.61800     H    1         6
C24   2   0.08350     0.35980     0.80690     C    1         4
H24A  2   0.07570     0.41030     0.84290     H    1         6
C25   2   -0.00550    0.31900     0.78290     C    1         4
H25A  2   -0.08520    0.33530     0.79920     H    1         6
C26   2   0.04600     0.24670     0.72810     C    1         4
H26A  2   0.00550     0.20720     0.70120     H    1         6
C27   2   0.16420     0.24380     0.72070     C    1         4
H27A  2   0.21850     0.20210     0.68870     H    1         6
C28   2   0.18810     0.31430     0.76960     C    1         4
H28A  2   0.26230     0.32890     0.77630     H    1         6
C29   2   0.50710     -0.09290    0.28080     C    1         4
H29A  2   0.54840     -0.08640    0.32330     H    1         6
H29B  2   0.56200     -0.08060    0.22410     H    1         6
H29C  2   0.47220     -0.16200    0.29140     H    1         6
C30   2   0.41210     -0.01510    0.28650     C    1         4
C31   2   0.34190     -0.01120    0.23110     C    1         4
H31A  2   0.36150     -0.05240    0.18750     H    1         6
C32   2   0.24410     0.04970     0.23590     C    1         4
C33   2   0.16370     0.03480     0.18500     C    1         4
C34   2   0.07880     0.10650     0.17220     C    1         4
H34A  2   0.06570     0.16890     0.19420     H    1         6
C35   2   0.01710     0.06870     0.12100     C    1         4
H35A  2   -0.04470    0.10140     0.10300     H    1         6
C36   2   0.06270     -0.02530    0.10130     C    1         4
H36A  2   0.03710     -0.06690    0.06770     H    1         6
C37   2   0.15360     -0.04740    0.14020     C    1         4
H37A  2   0.19950     -0.10630    0.13720     H    1         6
C38   2   0.26970     0.22450     0.00640     C    1         4
H38A  2   0.25690     0.28530     0.03090     H    1         6
C39   2   0.21010     0.19230     -0.04550    C    1         4
H39A  2   0.14920     0.22770     -0.06280    H    1         6
C40   2   0.25340     0.09850     -0.06920    C    1         4
H40A  2   0.22770     0.06010     -0.10510    H    1         6
C41   2   0.34270     0.07260     -0.02910    C    1         4
H41A  2   0.38780     0.01320     -0.03250    H    1         6
C42   2   0.35150     0.15280     0.01690     C    1         4
H42A  2   0.40490     0.15660     0.04950     H    1         6
C43   2   0.00920     0.21170     0.41740     C    1         4
H43A  2   0.03460     0.24950     0.36180     H    1         6
C44   2   -0.10740    0.20800     0.45870     C    1         4
H44A  2   -0.16090    0.24400     0.43300     H    1         6
C45   2   -0.14470    0.15110     0.53770     C    1         4
H45A  2   -0.22510    0.14600     0.56700     H    1         6
C46   2   -0.06500    0.10060     0.57510     C    1         4
H46A  2   -0.08940    0.06080     0.62990     H    1         6
C47   2   0.12140     0.00490     0.64480     C    1         4
H47A  2   0.04420     -0.00200    0.68100     H    1         6
C48   2   0.20980     -0.04100    0.67230     C    1         4
H48A  2   0.19480     -0.07810    0.72810     H    1         6
C49   2   0.32030     -0.03320    0.61880     C    1         4
H49A  2   0.38260     -0.06690    0.63540     H    1         6
C50   2   0.33800     0.02550     0.53980     C    1         4
H50A  2   0.41460     0.03220     0.50260     H    1         6
C51   2   0.14420     0.06140     0.56400     C    1         4
C52   2   0.05290     0.11070     0.52890     C    1         4
C53   2   0.41300     0.57130     0.29270     C    0.47      4
C54   2   0.30040     0.57830     0.34280     C    0.47      4
H54A  2   0.26960     0.52480     0.38850     H    0.47      6
C55   2   0.23190     0.65770     0.32970     C    0.47      4
H55A  2   0.15780     0.66350     0.36810     H    0.47      6
C56   2   0.27200     0.72600     0.26180     C    0.47      4
H56A  2   0.22850     0.78590     0.25540     H    0.47      6
C57   2   0.37000     0.71780     0.20140     C    0.47      4
H57A  2   0.39080     0.76500     0.15010     H    0.47      6
C58   2   0.43780     0.64040     0.21550     C    0.47      4
H58A  2   0.50570     0.63120     0.17180     H    0.47      6
C59   2   0.48950     0.48940     0.30330     C    0.47      4
H59A  2   0.45630     0.44560     0.35780     H    0.47      6
H59B  2   0.56540     0.51750     0.30210     H    0.47      6
H59C  2   0.49880     0.44910     0.25710     H    0.47      6
C532  2   0.31200     0.62400     0.31000     C    0.3       4
C542  2   0.32300     0.69600     0.23800     C    0.3       4
H54B  2   0.25800     0.73510     0.23210     H    0.3       6
C552  2   0.42300     0.71200     0.17500     C    0.3       4
H55B  2   0.43200     0.76640     0.12990     H    0.3       6
C562  2   0.50700     0.65000     0.17900     C    0.3       4
H56B  2   0.58020     0.66620     0.13780     H    0.3       6
C572  2   0.49800     0.56500     0.23600     C    0.3       4
H57B  2   0.55770     0.51640     0.23100     H    0.3       6
C582  2   0.40100     0.55300     0.30100     C    0.3       4
H58B  2   0.39210     0.49350     0.34300     H    0.3       6
C592  2   0.20700     0.60900     0.37700     C    0.3       4
H59D  2   0.21300     0.54920     0.41850     H    0.3       6
H59E  2   0.14180     0.59800     0.35420     H    0.3       6
H59F  2   0.19400     0.66960     0.40550     H    0.3       6
C533  2   0.41900     0.62000     0.19900     C    0.23      4
C543  2   0.38900     0.54100     0.27000     C    0.23      4
H54C  2   0.39720     0.47150     0.26260     H    0.23      6
C553  2   0.34700     0.56800     0.34800     C    0.23      4
H55C  2   0.37210     0.53810     0.39550     H    0.23      6
C563  2   0.26900     0.63800     0.35200     C    0.23      4
H56C  2   0.20830     0.63780     0.40250     H    0.23      6
C573  2   0.27300     0.71200     0.28500     C    0.23      4
H57C  2   0.21260     0.75770     0.28170     H    0.23      6
C583  2   0.37400     0.71400     0.22200     C    0.23      4
H58C  2   0.41300     0.77650     0.19460     H    0.23      6
C593  2   0.52700     0.61500     0.13500     C    0.23      4
H59G  2   0.54190     0.54360     0.12980     H    0.23      6
H59H  2   0.59080     0.64540     0.15110     H    0.23      6
H59I  2   0.52070     0.65280     0.08130     H    0.23      6
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pr1 Pr 2 0.30493 0.19309 0.36848 1 3
Fe1 Fe 2 0.73655 0.31831 0.09104 1 3
Fe2 Fe 2 0.12059 0.38853 0.67974 1 3
Fe3 Fe 2 0.19043 0.08539 0.05917 1 3
O1 O 2 0.2398 0.3304 0.2866 1 4
O2 O 2 0.4548 0.2334 0.2445 1 4
O3 O 2 0.4617 0.2227 0.4192 1 4
O4 O 2 0.2493 0.3128 0.4594 1 4
O5 O 2 0.3993 0.0384 0.3453 1 4
O6 O 2 0.214 0.1158 0.2856 1 4
N1 N 2 0.0887 0.1651 0.4512 1 4
N2 N 2 0.2524 0.0737 0.5125 1 4
C1 C 2 0.1983 0.4469 0.1788 1 4
H1A H 2 0.1272 0.4507 0.2246 1 6
H1B H 2 0.1782 0.4259 0.1302 1 6
H1C H 2 0.2383 0.5141 0.1615 1 6
C2 C 2 0.2778 0.3692 0.2098 1 4
C3 C 2 0.3825 0.3534 0.1521 1 4
H3A H 2 0.3993 0.39 0.0961 1 6
C4 C 2 0.4651 0.2852 0.1731 1 4
C5 C 2 0.5729 0.2671 0.1055 1 4
C6 C 2 0.646 0.1847 0.1142 1 4
H6A H 2 0.6365 0.1338 0.1627 1 6
C7 C 2 0.7358 0.1917 0.0381 1 4
H7A H 2 0.7977 0.1459 0.0267 1 6
C8 C 2 0.7192 0.2767 -0.0182 1 4
H8A H 2 0.7671 0.2978 -0.0742 1 6
C9 C 2 0.62 0.3252 0.0223 1 4
H9A H 2 0.5893 0.3856 -0.0008 1 6
C10 C 2 0.743 0.3816 0.1923 0.72 4
H10A H 2 0.6836 0.3739 0.2445 0.72 6
C11 C 2 0.7537 0.461 0.1202 0.72 4
H11A H 2 0.7056 0.5177 0.1151 0.72 6
C12 C 2 0.8624 0.4315 0.0533 0.72 4
H12A H 2 0.8938 0.4661 -0.0029 0.72 6
C13 C 2 0.9051 0.3446 0.0916 0.72 4
H13A H 2 0.972 0.3103 0.065 0.72 6
C14 C 2 0.8397 0.3165 0.1697 0.72 4
H14A H 2 0.8548 0.2596 0.207 0.72 6
C102 C 2 0.763 0.307 0.208 0.28 4
H10B H 2 0.7227 0.2519 0.2498 0.28 6
C112 C 2 0.724 0.41 0.192 0.28 4
H11B H 2 0.6664 0.4457 0.2278 0.28 6
C122 C 2 0.801 0.449 0.1 0.28 4
H12B H 2 0.7899 0.5068 0.0622 0.28 6
C132 C 2 0.891 0.38 0.084 0.28 4
H13B H 2 0.9549 0.3856 0.0339 0.28 6
C142 C 2 0.875 0.306 0.148 0.28 4
H14B H 2 0.9309 0.2561 0.1542 0.28 6
C15 C 2 0.5969 0.2614 0.489 1 4
H15A H 2 0.6422 0.2153 0.4524 1 6
H15B H 2 0.5878 0.2327 0.5486 1 6
H15C H 2 0.6376 0.3282 0.4761 1 6
C16 C 2 0.4802 0.2733 0.4738 1 4
C17 C 2 0.4026 0.3356 0.5193 1 4
H17A H 2 0.426 0.3682 0.5595 1 6
C18 C 2 0.2909 0.3536 0.5093 1 4
C19 C 2 0.2147 0.4257 0.5574 1 4
C20 C 2 0.094 0.4342 0.5634 1 4
H20A H 2 0.0515 0.3981 0.5355 1 6
C21 C 2 0.0486 0.5058 0.6182 1 4
H21A H 2 -0.0301 0.5251 0.6342 1 6
C22 C 2 0.1389 0.5433 0.6447 1 4
H22A H 2 0.1323 0.5936 0.6807 1 6
C23 C 2 0.2409 0.4945 0.6092 1 4
H23A H 2 0.3148 0.5051 0.618 1 6
C24 C 2 0.0835 0.3598 0.8069 1 4
H24A H 2 0.0757 0.4103 0.8429 1 6
C25 C 2 -0.0055 0.319 0.7829 1 4
H25A H 2 -0.0852 0.3353 0.7992 1 6
C26 C 2 0.046 0.2467 0.7281 1 4
H26A H 2 0.0055 0.2072 0.7012 1 6
C27 C 2 0.1642 0.2438 0.7207 1 4
H27A H 2 0.2185 0.2021 0.6887 1 6
C28 C 2 0.1881 0.3143 0.7696 1 4
H28A H 2 0.2623 0.3289 0.7763 1 6
C29 C 2 0.5071 -0.0929 0.2808 1 4
H29A H 2 0.5484 -0.0864 0.3233 1 6
H29B H 2 0.562 -0.0806 0.2241 1 6
H29C H 2 0.4722 -0.162 0.2914 1 6
C30 C 2 0.4121 -0.0151 0.2865 1 4
C31 C 2 0.3419 -0.0112 0.2311 1 4
H31A H 2 0.3615 -0.0524 0.1875 1 6
C32 C 2 0.2441 0.0497 0.2359 1 4
C33 C 2 0.1637 0.0348 0.185 1 4
C34 C 2 0.0788 0.1065 0.1722 1 4
H34A H 2 0.0657 0.1689 0.1942 1 6
C35 C 2 0.0171 0.0687 0.121 1 4
H35A H 2 -0.0447 0.1014 0.103 1 6
C36 C 2 0.0627 -0.0253 0.1013 1 4
H36A H 2 0.0371 -0.0669 0.0677 1 6
C37 C 2 0.1536 -0.0474 0.1402 1 4
H37A H 2 0.1995 -0.1063 0.1372 1 6
C38 C 2 0.2697 0.2245 0.0064 1 4
H38A H 2 0.2569 0.2853 0.0309 1 6
C39 C 2 0.2101 0.1923 -0.0455 1 4
H39A H 2 0.1492 0.2277 -0.0628 1 6
C40 C 2 0.2534 0.0985 -0.0692 1 4
H40A H 2 0.2277 0.0601 -0.1051 1 6
C41 C 2 0.3427 0.0726 -0.0291 1 4
H41A H 2 0.3878 0.0132 -0.0325 1 6
C42 C 2 0.3515 0.1528 0.0169 1 4
H42A H 2 0.4049 0.1566 0.0495 1 6
C43 C 2 0.0092 0.2117 0.4174 1 4
H43A H 2 0.0346 0.2495 0.3618 1 6
C44 C 2 -0.1074 0.208 0.4587 1 4
H44A H 2 -0.1609 0.244 0.433 1 6
C45 C 2 -0.1447 0.1511 0.5377 1 4
H45A H 2 -0.2251 0.146 0.567 1 6
C46 C 2 -0.065 0.1006 0.5751 1 4
H46A H 2 -0.0894 0.0608 0.6299 1 6
C47 C 2 0.1214 0.0049 0.6448 1 4
H47A H 2 0.0442 -0.002 0.681 1 6
C48 C 2 0.2098 -0.041 0.6723 1 4
H48A H 2 0.1948 -0.0781 0.7281 1 6
C49 C 2 0.3203 -0.0332 0.6188 1 4
H49A H 2 0.3826 -0.0669 0.6354 1 6
C50 C 2 0.338 0.0255 0.5398 1 4
H50A H 2 0.4146 0.0322 0.5026 1 6
C51 C 2 0.1442 0.0614 0.564 1 4
C52 C 2 0.0529 0.1107 0.5289 1 4
C53 C 2 0.413 0.5713 0.2927 0.47 4
C54 C 2 0.3004 0.5783 0.3428 0.47 4
H54A H 2 0.2696 0.5248 0.3885 0.47 6
C55 C 2 0.2319 0.6577 0.3297 0.47 4
H55A H 2 0.1578 0.6635 0.3681 0.47 6
C56 C 2 0.272 0.726 0.2618 0.47 4
H56A H 2 0.2285 0.7859 0.2554 0.47 6
C57 C 2 0.37 0.7178 0.2014 0.47 4
H57A H 2 0.3908 0.765 0.1501 0.47 6
C58 C 2 0.4378 0.6404 0.2155 0.47 4
H58A H 2 0.5057 0.6312 0.1718 0.47 6
C59 C 2 0.4895 0.4894 0.3033 0.47 4
H59A H 2 0.4563 0.4456 0.3578 0.47 6
H59B H 2 0.5654 0.5175 0.3021 0.47 6
H59C H 2 0.4988 0.4491 0.2571 0.47 6
C532 C 2 0.312 0.624 0.31 0.3 4
C542 C 2 0.323 0.696 0.238 0.3 4
H54B H 2 0.258 0.7351 0.2321 0.3 6
C552 C 2 0.423 0.712 0.175 0.3 4
H55B H 2 0.432 0.7664 0.1299 0.3 6
C562 C 2 0.507 0.65 0.179 0.3 4
H56B H 2 0.5802 0.6662 0.1378 0.3 6
C572 C 2 0.498 0.565 0.236 0.3 4
H57B H 2 0.5577 0.5164 0.231 0.3 6
C582 C 2 0.401 0.553 0.301 0.3 4
H58B H 2 0.3921 0.4935 0.343 0.3 6
C592 C 2 0.207 0.609 0.377 0.3 4
H59D H 2 0.213 0.5492 0.4185 0.3 6
H59E H 2 0.1418 0.598 0.3542 0.3 6
H59F H 2 0.194 0.6696 0.4055 0.3 6
C533 C 2 0.419 0.62 0.199 0.23 4
C543 C 2 0.389 0.541 0.27 0.23 4
H54C H 2 0.3972 0.4715 0.2626 0.23 6
C553 C 2 0.347 0.568 0.348 0.23 4
H55C H 2 0.3721 0.5381 0.3955 0.23 6
C563 C 2 0.269 0.638 0.352 0.23 4
H56C H 2 0.2083 0.6378 0.4025 0.23 6
C573 C 2 0.273 0.712 0.285 0.23 4
H57C H 2 0.2126 0.7577 0.2817 0.23 6
C583 C 2 0.374 0.714 0.222 0.23 4
H58C H 2 0.413 0.7765 0.1946 0.23 6
C593 C 2 0.527 0.615 0.135 0.23 4
H59G H 2 0.5419 0.5436 0.1298 0.23 6
H59H H 2 0.5908 0.6454 0.1511 0.23 6
H59I H 2 0.5207 0.6528 0.0813 0.23 6


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
Pr1 O3 2.3356 . ?
Pr1 O2 2.3523 . ?
Pr1 O6 2.3525 . ?
Pr1 O1 2.3611 . ?
Pr1 O4 2.3650 . ?
Pr1 O5 2.3891 . ?
Pr1 N1 2.6158 . ?
Pr1 N2 2.6384 . ?
Fe1 C11 1.9995 . ?
Fe1 C6 2.0089 . ?
Fe1 C14 2.0189 . ?
Fe1 C7 2.0189 . ?
Fe1 C9 2.0208 . ?
Fe1 C5 2.0212 . ?
Fe1 C13 2.0224 . ?
Fe1 C12 2.0255 . ?
Fe1 C10 2.0293 . ?
Fe1 C8 2.0434 . ?
Fe2 C26 2.0277 . ?
Fe2 C28 2.0280 . ?
Fe2 C19 2.0280 . ?
Fe2 C27 2.0303 . ?
Fe2 C24 2.0306 . ?
Fe2 C22 2.0347 . ?
Fe2 C21 2.0378 . ?
Fe2 C23 2.0386 . ?
Fe2 C25 2.0403 . ?
Fe2 C20 2.0542 . ?
Fe3 C42 2.0029 . ?
Fe3 C37 2.0103 . ?
Fe3 C38 2.0146 . ?
Fe3 C39 2.0189 . ?
Fe3 C41 2.0234 . ?
Fe3 C34 2.0263 . ?
Fe3 C36 2.0275 . ?
Fe3 C33 2.0347 . ?
Fe3 C35 2.0473 . ?
Fe3 C40 2.0559 . ?
O1 C2 1.2476 . ?
O2 C4 1.2726 . ?
O3 C16 1.2790 . ?
O4 C18 1.2566 . ?
O5 C30 1.2544 . ?
O6 C32 1.2889 . ?
N1 C43 1.3377 . ?
N1 C52 1.3594 . ?
N2 C50 1.3282 . ?
N2 C51 1.3385 . ?
C1 C2 1.5131 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.4490 . ?
C3 C4 1.3901 . ?
C3 H3A 0.9300 . ?
C4 C5 1.4965 . ?
C5 C6 1.4109 . ?
C5 C9 1.4337 . ?
C6 C7 1.3825 . ?
C6 H6A 0.9300 . ?
C7 C8 1.3934 . ?
C7 H7A 0.9300 . ?
C8 C9 1.4376 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.3553 . ?
C10 C14 1.4001 . ?
C10 H10A 0.9300 . ?
C11 C12 1.4133 . ?
C11 H11A 0.9300 . ?
C12 C13 1.3416 . ?
C12 H12A 0.9300 . ?
C13 C14 1.4207 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.4956 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.3822 . ?
C17 C18 1.4014 . ?
C17 H17A 0.9300 . ?
C18 C19 1.5049 . ?
C19 C20 1.3861 . ?
C19 C23 1.4559 . ?
C20 C21 1.4301 . ?
C20 H20A 0.9300 . ?
C21 C22 1.4065 . ?
C21 H21A 0.9300 . ?
C22 C23 1.4054 . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C28 1.4005 . ?
C24 C25 1.4013 . ?
C24 H24A 0.9300 . ?
C25 C26 1.4271 . ?
C25 H25A 0.9300 . ?
C26 C27 1.3646 . ?
C26 H26A 0.9300 . ?
C27 C28 1.3885 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.4980 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.4245 . ?
C31 C32 1.4247 . ?
C31 H31A 0.9300 . ?
C32 C33 1.4686 . ?
C33 C34 1.3634 . ?
C33 C37 1.4177 . ?
C34 C35 1.4330 . ?
C34 H34A 0.9300 . ?
C35 C36 1.3664 . ?
C35 H35A 0.9300 . ?
C36 C37 1.3930 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C42 1.3773 . ?
C38 C39 1.4042 . ?
C38 H38A 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9300 . ?
C40 C41 1.3997 . ?
C40 H40A 0.9300 . ?
C41 C42 1.3938 . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.3627 . ?
C43 H43A 0.9300 . ?
C44 C45 1.3691 . ?
C44 H44A 0.9300 . ?
C45 C46 1.3534 . ?
C45 H45A 0.9300 . ?
C46 C52 1.3950 . ?
C46 H46A 0.9300 . ?
C47 C48 1.3919 . ?
C47 C51 1.3944 . ?
C47 H47A 0.9300 . ?
C48 C49 1.3491 . ?
C48 H48A 0.9300 . ?
C49 C50 1.3609 . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C52 1.4658 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 H53A 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9300 . ?
C56 C57 1.3900 . ?
C56 H56A 0.9300 . ?
C57 C58 1.3900 . ?
C57 H57A 0.9300 . ?
C58 C59 1.3149 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C532 C592 1.3031 . ?
C532 C542 1.3900 . ?
C532 C582 1.3900 . ?
C542 C552 1.3900 . ?
C542 H54B 0.9300 . ?
C552 C562 1.3900 . ?
C552 H55B 0.9300 . ?
C562 C572 1.3900 . ?
C562 H56B 0.9300 . ?
C572 C582 1.3900 . ?
C572 H57B 0.9300 . ?
C582 H58A 0.9300 . ?
C592 H59D 0.9600 . ?
C592 H59E 0.9600 . ?
C592 H59F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pr1 O2 79.0 . . ?
O3 Pr1 O6 153.5 . . ?
O2 Pr1 O6 86.1 . . ?
O3 Pr1 O1 118.9 . . ?
O2 Pr1 O1 73.1 . . ?
O6 Pr1 O1 76.5 . . ?
O3 Pr1 O4 71.9 . . ?
O2 Pr1 O4 119.6 . . ?
O6 Pr1 O4 134.5 . . ?
O1 Pr1 O4 76.6 . . ?
O3 Pr1 O5 82.5 . . ?
O2 Pr1 O5 75.3 . . ?
O6 Pr1 O5 72.6 . . ?
O1 Pr1 O5 136.8 . . ?
O4 Pr1 O5 146.0 . . ?
O3 Pr1 N1 127.7 . . ?
O2 Pr1 N1 151.8 . . ?
O6 Pr1 N1 72.1 . . ?
O1 Pr1 N1 84.3 . . ?
O4 Pr1 N1 69.3 . . ?
O5 Pr1 N1 113.2 . . ?
O3 Pr1 N2 79.0 . . ?
O2 Pr1 N2 143.3 . . ?
O6 Pr1 N2 101.3 . . ?
O1 Pr1 N2 143.5 . . ?
O4 Pr1 N2 80.3 . . ?
O5 Pr1 N2 73.0 . . ?
N1 Pr1 N2 61.2 . . ?
C11 Fe1 C6 157.9 . . ?
C11 Fe1 C14 67.6 . . ?
C6 Fe1 C14 105.6 . . ?
C11 Fe1 C7 161.5 . . ?
C6 Fe1 C7 40.1 . . ?
C14 Fe1 C7 120.6 . . ?
C11 Fe1 C9 109.7 . . ?
C6 Fe1 C9 69.1 . . ?
C14 Fe1 C9 160.1 . . ?
C7 Fe1 C9 68.5 . . ?
C11 Fe1 C5 123.4 . . ?
C6 Fe1 C5 41.0 . . ?
C14 Fe1 C5 122.1 . . ?
C7 Fe1 C5 68.4 . . ?
C9 Fe1 C5 41.6 . . ?
C11 Fe1 C13 64.9 . . ?
C6 Fe1 C13 124.6 . . ?
C14 Fe1 C13 41.2 . . ?
C7 Fe1 C13 109.1 . . ?
C9 Fe1 C13 157.2 . . ?
C5 Fe1 C13 160.5 . . ?
C11 Fe1 C12 41.1 . . ?
C6 Fe1 C12 158.6 . . ?
C14 Fe1 C12 69.7 . . ?
C7 Fe1 C12 123.0 . . ?
C9 Fe1 C12 122.2 . . ?
C5 Fe1 C12 159.0 . . ?
C13 Fe1 C12 38.7 . . ?
C11 Fe1 C10 39.3 . . ?
C6 Fe1 C10 122.1 . . ?
C14 Fe1 C10 40.5 . . ?
C7 Fe1 C10 156.8 . . ?
C9 Fe1 C10 125.0 . . ?
C5 Fe1 C10 108.0 . . ?
C13 Fe1 C10 66.2 . . ?
C12 Fe1 C10 68.6 . . ?
C11 Fe1 C8 126.4 . . ?
C6 Fe1 C8 68.3 . . ?
C14 Fe1 C8 156.1 . . ?
C7 Fe1 C8 40.1 . . ?
C9 Fe1 C8 41.4 . . ?
C5 Fe1 C8 69.4 . . ?
C13 Fe1 C8 122.0 . . ?
C12 Fe1 C8 107.1 . . ?
C10 Fe1 C8 162.1 . . ?
C26 Fe2 C28 67.4 . . ?
C26 Fe2 C19 122.0 . . ?
C28 Fe2 C19 123.2 . . ?
C26 Fe2 C27 39.3 . . ?
C28 Fe2 C27 40.0 . . ?
C19 Fe2 C27 108.1 . . ?
C26 Fe2 C24 68.4 . . ?
C28 Fe2 C24 40.4 . . ?
C19 Fe2 C24 159.3 . . ?
C27 Fe2 C24 67.5 . . ?
C26 Fe2 C22 161.9 . . ?
C28 Fe2 C22 121.6 . . ?
C19 Fe2 C22 68.2 . . ?
C27 Fe2 C22 157.1 . . ?
C24 Fe2 C22 107.5 . . ?
C26 Fe2 C21 125.8 . . ?
C28 Fe2 C21 157.7 . . ?
C19 Fe2 C21 68.0 . . ?
C27 Fe2 C21 161.2 . . ?
C24 Fe2 C21 122.8 . . ?
C22 Fe2 C21 40.4 . . ?
C26 Fe2 C23 157.0 . . ?
C28 Fe2 C23 105.7 . . ?
C19 Fe2 C23 42.0 . . ?
C27 Fe2 C23 121.6 . . ?
C24 Fe2 C23 121.6 . . ?
C22 Fe2 C23 40.4 . . ?
C21 Fe2 C23 68.8 . . ?
C26 Fe2 C25 41.1 . . ?
C28 Fe2 C25 67.5 . . ?
C19 Fe2 C25 158.7 . . ?
C27 Fe2 C25 67.1 . . ?
C24 Fe2 C25 40.3 . . ?
C22 Fe2 C25 124.5 . . ?
C21 Fe2 C25 109.4 . . ?
C23 Fe2 C25 158.7 . . ?
C26 Fe2 C20 109.2 . . ?
C28 Fe2 C20 159.2 . . ?
C19 Fe2 C20 39.7 . . ?
C27 Fe2 C20 124.4 . . ?
C24 Fe2 C20 159.4 . . ?
C22 Fe2 C20 68.1 . . ?
C21 Fe2 C20 40.9 . . ?
C23 Fe2 C20 69.0 . . ?
C25 Fe2 C20 124.4 . . ?
C42 Fe3 C37 122.9 . . ?
C42 Fe3 C38 40.1 . . ?
C37 Fe3 C38 157.4 . . ?
C42 Fe3 C39 67.6 . . ?
C37 Fe3 C39 160.7 . . ?
C38 Fe3 C39 40.7 . . ?
C42 Fe3 C41 40.5 . . ?
C37 Fe3 C41 109.3 . . ?
C38 Fe3 C41 67.6 . . ?
C39 Fe3 C41 66.9 . . ?
C42 Fe3 C34 122.2 . . ?
C37 Fe3 C34 67.5 . . ?
C38 Fe3 C34 106.8 . . ?
C39 Fe3 C34 123.1 . . ?
C41 Fe3 C34 158.9 . . ?
C42 Fe3 C36 159.3 . . ?
C37 Fe3 C36 40.4 . . ?
C38 Fe3 C36 159.9 . . ?
C39 Fe3 C36 124.7 . . ?
C41 Fe3 C36 124.4 . . ?
C34 Fe3 C36 67.7 . . ?
C42 Fe3 C33 107.1 . . ?
C37 Fe3 C33 41.0 . . ?
C38 Fe3 C33 120.7 . . ?
C39 Fe3 C33 157.0 . . ?
C41 Fe3 C33 124.6 . . ?
C34 Fe3 C33 39.2 . . ?
C36 Fe3 C33 68.1 . . ?
C42 Fe3 C35 159.5 . . ?
C37 Fe3 C35 67.1 . . ?
C38 Fe3 C35 124.1 . . ?
C39 Fe3 C35 109.1 . . ?
C41 Fe3 C35 158.8 . . ?
C34 Fe3 C35 41.2 . . ?
C36 Fe3 C35 39.2 . . ?
C33 Fe3 C35 67.5 . . ?
C42 Fe3 C40 68.1 . . ?
C37 Fe3 C40 124.9 . . ?
C38 Fe3 C40 68.2 . . ?
C39 Fe3 C40 39.9 . . ?
C41 Fe3 C40 40.1 . . ?
C34 Fe3 C40 158.9 . . ?
C36 Fe3 C40 109.5 . . ?
C33 Fe3 C40 161.1 . . ?
C35 Fe3 C40 123.3 . . ?
C2 O1 Pr1 135.3 . . ?
C4 O2 Pr1 136.7 . . ?
C16 O3 Pr1 136.7 . . ?
C18 O4 Pr1 137.8 . . ?
C30 O5 Pr1 134.2 . . ?
C32 O6 Pr1 135.7 . . ?
C43 N1 C52 117.3 . . ?
C43 N1 Pr1 119.0 . . ?
C52 N1 Pr1 123.5 . . ?
C50 N2 C51 118.5 . . ?
C50 N2 Pr1 119.5 . . ?
C51 N2 Pr1 121.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.8 . . ?
O1 C2 C1 117.6 . . ?
C3 C2 C1 117.4 . . ?
C4 C3 C2 124.5 . . ?
C4 C3 H3A 117.7 . . ?
C2 C3 H3A 117.7 . . ?
O2 C4 C3 124.0 . . ?
O2 C4 C5 115.8 . . ?
C3 C4 C5 120.1 . . ?
C6 C5 C9 106.9 . . ?
C6 C5 C4 123.8 . . ?
C9 C5 C4 129.2 . . ?
C6 C5 Fe1 69.0 . . ?
C9 C5 Fe1 69.2 . . ?
C4 C5 Fe1 126.7 . . ?
C7 C6 C5 108.7 . . ?
C7 C6 Fe1 70.3 . . ?
C5 C6 Fe1 70.0 . . ?
C7 C6 H6A 125.6 . . ?
C5 C6 H6A 125.6 . . ?
Fe1 C6 H6A 125.7 . . ?
C6 C7 C8 110.1 . . ?
C6 C7 Fe1 69.5 . . ?
C8 C7 Fe1 70.9 . . ?
C6 C7 H7A 125.0 . . ?
C8 C7 H7A 125.0 . . ?
Fe1 C7 H7A 126.2 . . ?
C7 C8 C9 106.8 . . ?
C7 C8 Fe1 69.0 . . ?
C9 C8 Fe1 68.4 . . ?
C7 C8 H8A 126.6 . . ?
C9 C8 H8A 126.6 . . ?
Fe1 C8 H8A 127.5 . . ?
C5 C9 C8 107.4 . . ?
C5 C9 Fe1 69.2 . . ?
C8 C9 Fe1 70.1 . . ?
C5 C9 H9A 126.3 . . ?
C8 C9 H9A 126.3 . . ?
Fe1 C9 H9A 125.9 . . ?
C11 C10 C14 108.4 . . ?
C11 C10 Fe1 69.2 . . ?
C14 C10 Fe1 69.4 . . ?
C11 C10 H10A 125.8 . . ?
C14 C10 H10A 125.8 . . ?
Fe1 C10 H10A 127.2 . . ?
C10 C11 C12 111.3 . . ?
C10 C11 Fe1 71.5 . . ?
C12 C11 Fe1 70.4 . . ?
C10 C11 H11A 124.3 . . ?
C12 C11 H11A 124.3 . . ?
Fe1 C11 H11A 125.3 . . ?
C13 C12 C11 103.2 . . ?
C13 C12 Fe1 70.5 . . ?
C11 C12 Fe1 68.5 . . ?
C13 C12 H12A 128.4 . . ?
C11 C12 H12A 128.4 . . ?
Fe1 C12 H12A 124.3 . . ?
C12 C13 C14 113.5 . . ?
C12 C13 Fe1 70.8 . . ?
C14 C13 Fe1 69.3 . . ?
C12 C13 H13A 123.3 . . ?
C14 C13 H13A 123.3 . . ?
Fe1 C13 H13A 128.5 . . ?
C10 C14 C13 103.3 . . ?
C10 C14 Fe1 70.2 . . ?
C13 C14 Fe1 69.5 . . ?
C10 C14 H14A 128.3 . . ?
C13 C14 H14A 128.3 . . ?
Fe1 C14 H14A 123.7 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 125.2 . . ?
O3 C16 C15 115.2 . . ?
C17 C16 C15 119.6 . . ?
C16 C17 C18 124.7 . . ?
C16 C17 H17A 117.7 . . ?
C18 C17 H17A 117.7 . . ?
O4 C18 C17 123.4 . . ?
O4 C18 C19 115.4 . . ?
C17 C18 C19 121.2 . . ?
C20 C19 C23 109.4 . . ?
C20 C19 C18 124.6 . . ?
C23 C19 C18 126.0 . . ?
C20 C19 Fe2 71.2 . . ?
C23 C19 Fe2 69.4 . . ?
C18 C19 Fe2 124.7 . . ?
C19 C20 C21 107.6 . . ?
C19 C20 Fe2 69.1 . . ?
C21 C20 Fe2 68.9 . . ?
C19 C20 H20A 126.2 . . ?
C21 C20 H20A 126.2 . . ?
Fe2 C20 H20A 127.3 . . ?
C22 C21 C20 107.7 . . ?
C22 C21 Fe2 69.7 . . ?
C20 C21 Fe2 70.2 . . ?
C22 C21 H21A 126.2 . . ?
C20 C21 H21A 126.2 . . ?
Fe2 C21 H21A 125.6 . . ?
C23 C22 C21 109.9 . . ?
C23 C22 Fe2 70.0 . . ?
C21 C22 Fe2 69.9 . . ?
C23 C22 H22A 125.1 . . ?
C21 C22 H22A 125.1 . . ?
Fe2 C22 H22A 126.7 . . ?
C22 C23 C19 105.4 . . ?
C22 C23 Fe2 69.7 . . ?
C19 C23 Fe2 68.6 . . ?
C22 C23 H23A 127.3 . . ?
C19 C23 H23A 127.3 . . ?
Fe2 C23 H23A 126.0 . . ?
C28 C24 C25 107.5 . . ?
C28 C24 Fe2 69.7 . . ?
C25 C24 Fe2 70.2 . . ?
C28 C24 H24A 126.2 . . ?
C25 C24 H24A 126.2 . . ?
Fe2 C24 H24A 125.4 . . ?
C24 C25 C26 107.4 . . ?
C24 C25 Fe2 69.5 . . ?
C26 C25 Fe2 69.0 . . ?
C24 C25 H25A 126.3 . . ?
C26 C25 H25A 126.3 . . ?
Fe2 C25 H25A 126.8 . . ?
C27 C26 C25 107.4 . . ?
C27 C26 Fe2 70.5 . . ?
C25 C26 Fe2 69.9 . . ?
C27 C26 H26A 126.3 . . ?
C25 C26 H26A 126.3 . . ?
Fe2 C26 H26A 124.9 . . ?
C26 C27 C28 109.7 . . ?
C26 C27 Fe2 70.2 . . ?
C28 C27 Fe2 69.9 . . ?
C26 C27 H27A 125.1 . . ?
C28 C27 H27A 125.1 . . ?
Fe2 C27 H27A 126.3 . . ?
C27 C28 C24 107.9 . . ?
C27 C28 Fe2 70.1 . . ?
C24 C28 Fe2 69.9 . . ?
C27 C28 H28A 126.1 . . ?
C24 C28 H28A 126.1 . . ?
Fe2 C28 H28A 125.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 C31 123.4 . . ?
O5 C30 C29 117.9 . . ?
C31 C30 C29 118.3 . . ?
C30 C31 C32 125.8 . . ?
C30 C31 H31A 117.1 . . ?
C32 C31 H31A 117.1 . . ?
O6 C32 C31 122.8 . . ?
O6 C32 C33 117.1 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C37 107.4 . . ?
C34 C33 C32 121.9 . . ?
C37 C33 C32 130.7 . . ?
C34 C33 Fe3 70.1 . . ?
C37 C33 Fe3 68.6 . . ?
C32 C33 Fe3 124.7 . . ?
C33 C34 C35 108.4 . . ?
C33 C34 Fe3 70.7 . . ?
C35 C34 Fe3 70.2 . . ?
C33 C34 H34A 125.8 . . ?
C35 C34 H34A 125.8 . . ?
Fe3 C34 H34A 124.9 . . ?
C36 C35 C34 107.5 . . ?
C36 C35 Fe3 69.6 . . ?
C34 C35 Fe3 68.6 . . ?
C36 C35 H35A 126.3 . . ?
C34 C35 H35A 126.3 . . ?
Fe3 C35 H35A 127.0 . . ?
C35 C36 C37 108.6 . . ?
C35 C36 Fe3 71.2 . . ?
C37 C36 Fe3 69.2 . . ?
C35 C36 H36A 125.7 . . ?
C37 C36 H36A 125.7 . . ?
Fe3 C36 H36A 125.5 . . ?
C36 C37 C33 108.0 . . ?
C36 C37 Fe3 70.5 . . ?
C33 C37 Fe3 70.4 . . ?
C36 C37 H37A 126.0 . . ?
C33 C37 H37A 126.0 . . ?
Fe3 C37 H37A 124.7 . . ?
C42 C38 C39 107.0 . . ?
C42 C38 Fe3 69.5 . . ?
C39 C38 Fe3 69.8 . . ?
C42 C38 H38A 126.5 . . ?
C39 C38 H38A 126.5 . . ?
Fe3 C38 H38A 125.8 . . ?
C40 C39 C38 109.6 . . ?
C40 C39 Fe3 71.5 . . ?
C38 C39 Fe3 69.5 . . ?
C40 C39 H39A 125.2 . . ?
C38 C39 H39A 125.2 . . ?
Fe3 C39 H39A 125.4 . . ?
C39 C40 C41 106.0 . . ?
C39 C40 Fe3 68.6 . . ?
C41 C40 Fe3 68.7 . . ?
C39 C40 H40A 127.0 . . ?
C41 C40 H40A 127.0 . . ?
Fe3 C40 H40A 127.2 . . ?
C42 C41 C40 109.0 . . ?
C42 C41 Fe3 69.0 . . ?
C40 C41 Fe3 71.2 . . ?
C42 C41 H41A 125.5 . . ?
C40 C41 H41A 125.5 . . ?
Fe3 C41 H41A 125.9 . . ?
C38 C42 C41 108.4 . . ?
C38 C42 Fe3 70.4 . . ?
C41 C42 Fe3 70.5 . . ?
C38 C42 H42A 125.8 . . ?
C41 C42 H42A 125.8 . . ?
Fe3 C42 H42A 124.8 . . ?
N1 C43 C44 123.4 . . ?
N1 C43 H43A 118.3 . . ?
C44 C43 H43A 118.3 . . ?
C43 C44 C45 119.4 . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C46 C45 C44 118.7 . . ?
C46 C45 H45A 120.6 . . ?
C44 C45 H45A 120.6 . . ?
C45 C46 C52 120.1 . . ?
C45 C46 H46A 119.9 . . ?
C52 C46 H46A 119.9 . . ?
C48 C47 C51 118.0 . . ?
C48 C47 H47A 121.0 . . ?
C51 C47 H47A 121.0 . . ?
C49 C48 C47 120.5 . . ?
C49 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
C48 C49 C50 117.7 . . ?
C48 C49 H49A 121.1 . . ?
C50 C49 H49A 121.1 . . ?
N2 C50 C49 124.2 . . ?
N2 C50 H50A 117.9 . . ?
C49 C50 H50A 117.9 . . ?
N2 C51 C47 121.0 . . ?
N2 C51 C52 118.0 . . ?
C47 C51 C52 121.0 . . ?
N1 C52 C46 120.9 . . ?
N1 C52 C51 115.2 . . ?
C46 C52 C51 123.9 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C58 C53 H53A 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C59 C58 C57 118.4 . . ?
C59 C58 C53 121.6 . . ?
C57 C58 C53 120.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C592 C532 C542 120.8 . . ?
C592 C532 C582 119.2 . . ?
C542 C532 C582 120.0 . . ?
C532 C542 C552 120.0 . . ?
C532 C542 H54B 120.0 . . ?
C552 C542 H54B 120.0 . . ?
C562 C552 C542 120.0 . . ?
C562 C552 H55B 120.0 . . ?
C542 C552 H55B 120.0 . . ?
C552 C562 C572 120.0 . . ?
C552 C562 H56B 120.0 . . ?
C572 C562 H56B 120.0 . . ?
C582 C572 C562 120.0 . . ?
C582 C572 H57B 120.0 . . ?
C562 C572 H57B 120.0 . . ?
C572 C582 C532 120.0 . . ?
C572 C582 H58A 120.0 . . ?
C532 C582 H58A 120.0 . . ?
C532 C592 H59D 109.5 . . ?
C532 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C532 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?
