#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7015579
loop_
_publ_author_name
'Baniodeh, Amer'
'Hewitt, Ian J.'
'Mereacre, Valeriu'
'Lan, Yanhua'
'Novitchi, Ghenadie'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Heterometallic 20-membered {Fe16Ln4} (Ln = Sm, Eu, Gd, Tb, Dy, Ho)
 metallo-ring aggregates.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4080
_journal_page_last               4086
_journal_paper_doi               10.1039/c0dt01742f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C136 H276 Eu4 Fe16 N20 O76, 4(N O3), 11(C2 H3 N), 16(H2 O) '
_chemical_formula_sum            'C158 H341 Eu4 Fe16 N35 O104'
_chemical_formula_weight         5897.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.7369(19)
_cell_length_b                   28.1589(19)
_cell_length_c                   30.573(2)
_cell_measurement_reflns_used    11623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.17
_cell_volume                     23879(3)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            84676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12136
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         12669
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0956P)²+17.5123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                10454
_reflns_number_total             12669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01742f.txt
_cod_data_source_block           amac16eu
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               7015579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.358998(8) 0.345128(8) 0.677979(8) 0.02220(10) Uani 1 1 d . . .
Fe1 Fe 0.46321(2) 0.40241(2) 0.71245(2) 0.02199(16) Uani 1 1 d . . .
Fe2 Fe 0.35835(2) 0.31929(2) 0.56938(2) 0.02317(16) Uani 1 1 d . . .
Fe3 Fe 0.41309(3) 0.35548(3) 0.48374(2) 0.02670(17) Uani 1 1 d . . .
Fe4 Fe 0.47252(3) 0.30095(3) 0.40692(2) 0.02998(18) Uani 1 1 d . . .
N1 N 0.49646(14) 0.41147(13) 0.64613(13) 0.0233(8) Uani 1 1 d . . .
C1 C 0.54679(17) 0.42601(18) 0.65575(16) 0.0273(10) Uani 1 1 d . . .
H1A H 0.5472 0.4594 0.6660 0.033 Uiso 1 1 calc R . .
H1B H 0.5664 0.4240 0.6288 0.033 Uiso 1 1 calc R . .
C2 C 0.56824(17) 0.39396(18) 0.69074(17) 0.0285(11) Uani 1 1 d . . .
H2A H 0.5769 0.3628 0.6779 0.034 Uiso 1 1 calc R . .
H2B H 0.5979 0.4085 0.7028 0.034 Uiso 1 1 calc R . .
O1 O 0.53379(11) 0.38750(12) 0.72475(11) 0.0246(7) Uani 1 1 d . . .
C3 C 0.49343(18) 0.36388(16) 0.62402(16) 0.0247(10) Uani 1 1 d . . .
H3A H 0.5246 0.3565 0.6097 0.030 Uiso 1 1 calc R . .
H3B H 0.4681 0.3646 0.6012 0.030 Uiso 1 1 calc R . .
C4 C 0.48150(17) 0.32546(16) 0.65798(15) 0.0234(10) Uani 1 1 d . . .
H4A H 0.4712 0.2960 0.6430 0.028 Uiso 1 1 calc R . .
H4B H 0.5104 0.3182 0.6757 0.028 Uiso 1 1 calc R . .
O2 O 0.44383(12) 0.34236(10) 0.68542(11) 0.0219(7) Uani 1 1 d . . .
C5 C 0.46980(19) 0.44915(17) 0.62197(17) 0.0284(11) Uani 1 1 d . . .
H5A H 0.4618 0.4748 0.6429 0.034 Uiso 1 1 calc R . .
H5B H 0.4389 0.4355 0.6117 0.034 Uiso 1 1 calc R . .
C6 C 0.4951(2) 0.47153(18) 0.58281(16) 0.0321(11) Uani 1 1 d . . .
H6A H 0.4730 0.4950 0.5693 0.039 Uiso 1 1 calc R . .
H6B H 0.5238 0.4889 0.5933 0.039 Uiso 1 1 calc R . .
O3 O 0.50977(13) 0.43866(13) 0.55020(11) 0.0310(8) Uani 1 1 d . . .
H3 H 0.4860 0.4316 0.5344 0.047 Uiso 1 1 calc R . .
N2 N 0.30303(16) 0.42182(16) 0.66949(15) 0.0349(10) Uani 1 1 d . . .
C7 C 0.3285(2) 0.46416(19) 0.68632(19) 0.0370(13) Uani 1 1 d . . .
H7A H 0.3044 0.4864 0.6988 0.044 Uiso 1 1 calc R . .
H7B H 0.3445 0.4805 0.6616 0.044 Uiso 1 1 calc R . .
C8 C 0.3658(2) 0.4530(2) 0.7209(2) 0.0372(13) Uani 1 1 d . . .
H8A H 0.3862 0.4812 0.7263 0.045 Uiso 1 1 calc R . .
H8B H 0.3497 0.4443 0.7487 0.045 Uiso 1 1 calc R . .
O4 O 0.39481(12) 0.41449(12) 0.70597(11) 0.0286(8) Uani 1 1 d . . .
C9 C 0.2925(2) 0.42679(19) 0.62181(18) 0.0351(12) Uani 1 1 d . . .
H9A H 0.2791 0.4588 0.6160 0.042 Uiso 1 1 calc R . .
H9B H 0.2680 0.4030 0.6131 0.042 Uiso 1 1 calc R . .
C10 C 0.33722(19) 0.41979(17) 0.59505(18) 0.0313(11) Uani 1 1 d . . .
H10A H 0.3288 0.4197 0.5636 0.038 Uiso 1 1 calc R . .
H10B H 0.3598 0.4464 0.6004 0.038 Uiso 1 1 calc R . .
O5 O 0.36002(11) 0.37585(11) 0.60621(11) 0.0252(7) Uani 1 1 d . . .
C11 C 0.2576(2) 0.4125(2) 0.6938(2) 0.0435(14) Uani 1 1 d . . .
H11A H 0.2394 0.3871 0.6786 0.052 Uiso 1 1 calc R . .
H11B H 0.2375 0.4415 0.6935 0.052 Uiso 1 1 calc R . .
C12 C 0.2663(2) 0.3978(2) 0.7400(2) 0.0455(15) Uani 1 1 d . . .
H12A H 0.2771 0.4255 0.7575 0.055 Uiso 1 1 calc R . .
H12B H 0.2363 0.3853 0.7531 0.055 Uiso 1 1 calc R . .
O6 O 0.30319(14) 0.36149(15) 0.74003(13) 0.0411(9) Uani 1 1 d D . .
H6 H 0.300(3) 0.347(2) 0.7643(15) 0.049 Uiso 1 1 d D . .
N3 N 0.36399(14) 0.24328(15) 0.54738(13) 0.0269(9) Uani 1 1 d . . .
C13 C 0.35653(18) 0.21571(17) 0.58884(16) 0.0257(10) Uani 1 1 d . . .
H13A H 0.3676 0.1826 0.5847 0.031 Uiso 1 1 calc R . .
H13B H 0.3218 0.2151 0.5963 0.031 Uiso 1 1 calc R . .
C14 C 0.38494(18) 0.23892(16) 0.62614(16) 0.0253(10) Uani 1 1 d . . .
H14A H 0.3728 0.2272 0.6546 0.030 Uiso 1 1 calc R . .
H14B H 0.4194 0.2303 0.6237 0.030 Uiso 1 1 calc R . .
O7 O 0.37989(11) 0.28877(11) 0.62413(11) 0.0229(7) Uani 1 1 d . . .
C15 C 0.41368(18) 0.23772(17) 0.52917(17) 0.0280(10) Uani 1 1 d . . .
H15A H 0.4119 0.2372 0.4968 0.034 Uiso 1 1 calc R . .
H15B H 0.4272 0.2069 0.5389 0.034 Uiso 1 1 calc R . .
C16 C 0.44723(18) 0.27777(16) 0.54362(16) 0.0269(10) Uani 1 1 d . . .
H16A H 0.4578 0.2722 0.5741 0.032 Uiso 1 1 calc R . .
H16B H 0.4762 0.2782 0.5247 0.032 Uiso 1 1 calc R . .
O8 O 0.42317(11) 0.32208(11) 0.54085(10) 0.0227(7) Uani 1 1 d . . .
C17 C 0.32557(19) 0.23113(18) 0.51493(17) 0.0315(11) Uani 1 1 d . . .
H17A H 0.3337 0.2469 0.4870 0.038 Uiso 1 1 calc R . .
H17B H 0.2949 0.2451 0.5254 0.038 Uiso 1 1 calc R . .
C18 C 0.3168(2) 0.17962(19) 0.50557(18) 0.0346(12) Uani 1 1 d . . .
H18A H 0.3083 0.1633 0.5332 0.042 Uiso 1 1 calc R . .
H18B H 0.2890 0.1767 0.4854 0.042 Uiso 1 1 calc R . .
O9 O 0.35746(14) 0.15668(14) 0.48658(15) 0.0397(10) Uani 1 1 d . . .
H9 H 0.3705 0.1389 0.5052 0.060 Uiso 1 1 calc R . .
N4 N 0.36461(16) 0.40188(17) 0.44144(16) 0.0344(10) Uani 1 1 d . . .
C19 C 0.3182(2) 0.4077(2) 0.46417(19) 0.0400(13) Uani 1 1 d . . .
H19A H 0.2929 0.4148 0.4424 0.048 Uiso 1 1 calc R . .
H19B H 0.3205 0.4351 0.4843 0.048 Uiso 1 1 calc R . .
C20 C 0.30361(19) 0.36373(19) 0.49010(18) 0.0339(12) Uani 1 1 d . . .
H20A H 0.2790 0.3721 0.5122 0.041 Uiso 1 1 calc R . .
H20B H 0.2900 0.3393 0.4703 0.041 Uiso 1 1 calc R . .
O10 O 0.34598(12) 0.34616(12) 0.51089(12) 0.0278(8) Uani 1 1 d . . .
C21 C 0.3594(2) 0.3774(2) 0.3988(2) 0.0425(15) Uani 1 1 d . . .
H21A H 0.3850 0.3882 0.3786 0.051 Uiso 1 1 calc R . .
H21B H 0.3278 0.3855 0.3857 0.051 Uiso 1 1 calc R . .
C22 C 0.3629(2) 0.3246(2) 0.40475(19) 0.0385(13) Uani 1 1 d . . .
H22A H 0.3334 0.3126 0.4192 0.046 Uiso 1 1 calc R . .
H22B H 0.3659 0.3089 0.3759 0.046 Uiso 1 1 calc R . .
O11 O 0.40384(13) 0.31420(13) 0.43082(11) 0.0330(8) Uani 1 1 d . . .
C23 C 0.3908(2) 0.4474(2) 0.43923(19) 0.0373(13) Uani 1 1 d . . .
H23A H 0.3684 0.4731 0.4306 0.045 Uiso 1 1 calc R . .
H23B H 0.4167 0.4454 0.4170 0.045 Uiso 1 1 calc R . .
C24 C 0.4124(2) 0.45813(19) 0.48394(18) 0.0363(12) Uani 1 1 d . . .
H24A H 0.4367 0.4838 0.4812 0.044 Uiso 1 1 calc R . .
H24B H 0.3868 0.4692 0.5040 0.044 Uiso 1 1 calc R . .
O12 O 0.43428(13) 0.41722(12) 0.50109(12) 0.0318(8) Uani 1 1 d . . .
N5 N 0.52623(17) 0.36028(17) 0.39145(15) 0.0366(10) Uani 1 1 d . . .
C25 C 0.5356(2) 0.38687(19) 0.43190(18) 0.0376(13) Uani 1 1 d . . .
H25A H 0.5153 0.4158 0.4326 0.045 Uiso 1 1 calc R . .
H25B H 0.5698 0.3968 0.4328 0.045 Uiso 1 1 calc R . .
C26 C 0.52435(18) 0.35599(19) 0.47116(17) 0.0312(11) Uani 1 1 d . . .
H26A H 0.5498 0.3316 0.4749 0.037 Uiso 1 1 calc R . .
H26B H 0.5232 0.3757 0.4980 0.037 Uiso 1 1 calc R . .
O13 O 0.47874(13) 0.33357(13) 0.46428(11) 0.0305(8) Uani 1 1 d . . .
C27 C 0.5693(2) 0.3369(2) 0.3731(2) 0.0424(14) Uani 1 1 d . . .
H27A H 0.5968 0.3593 0.3733 0.051 Uiso 1 1 calc R . .
H27B H 0.5630 0.3275 0.3424 0.051 Uiso 1 1 calc R . .
C28 C 0.5817(2) 0.2927(2) 0.40041(18) 0.0370(12) Uani 1 1 d . . .
H28A H 0.6041 0.2719 0.3840 0.044 Uiso 1 1 calc R . .
H28B H 0.5975 0.3023 0.4281 0.044 Uiso 1 1 calc R . .
O14 O 0.53838(13) 0.26813(13) 0.40949(12) 0.0322(8) Uani 1 1 d . . .
C29 C 0.5005(3) 0.3879(2) 0.3576(2) 0.0535(17) Uani 1 1 d . . .
H29A H 0.5236 0.4086 0.3420 0.064 Uiso 1 1 calc R . .
H29B H 0.4760 0.4084 0.3716 0.064 Uiso 1 1 calc R . .
C30 C 0.4763(3) 0.3547(3) 0.3254(2) 0.0534(18) Uani 1 1 d . . .
H30A H 0.4509 0.3720 0.3092 0.064 Uiso 1 1 calc R . .
H30B H 0.5004 0.3430 0.3040 0.064 Uiso 1 1 calc R . .
O15 O 0.45569(16) 0.31582(15) 0.34782(12) 0.0447(10) Uani 1 1 d . . .
O16 O 0.28248(12) 0.31276(13) 0.65179(11) 0.0317(8) Uani 1 1 d . . .
O17 O 0.28628(12) 0.30819(12) 0.57847(11) 0.0275(7) Uani 1 1 d . . .
C31 C 0.26432(18) 0.30521(18) 0.61488(18) 0.0313(11) Uani 1 1 d . . .
C32 C 0.2113(2) 0.2930(3) 0.6120(2) 0.0528(17) Uani 1 1 d . . .
H32A H 0.1987 0.2869 0.6415 0.079 Uiso 1 1 calc R . .
H32B H 0.2071 0.2646 0.5939 0.079 Uiso 1 1 calc R . .
H32C H 0.1937 0.3196 0.5989 0.079 Uiso 1 1 calc R . .
O18 O 0.47444(13) 0.47353(11) 0.72142(11) 0.0281(8) Uani 1 1 d . . .
C33 C 0.5000 0.4941(2) 0.7500 0.0255(14) Uani 1 2 d S . .
C34 C 0.5000 0.5473(3) 0.7500 0.045(2) Uani 1 2 d S . .
H34A H 0.4815 0.5589 0.7752 0.067 Uiso 0.50 1 calc PR . .
H34B H 0.4852 0.5589 0.7229 0.067 Uiso 0.50 1 calc PR . .
H34C H 0.5332 0.5589 0.7519 0.067 Uiso 0.50 1 calc PR . .
O19 O 0.35748(12) 0.27994(13) 0.72649(12) 0.0324(8) Uani 1 1 d . . .
C35 C 0.3795(3) 0.2500 0.7500 0.0261(14) Uani 1 2 d S . .
C36 C 0.4331(3) 0.2500 0.7500 0.041(2) Uani 1 2 d S . .
H36A H 0.4449 0.2755 0.7309 0.062 Uiso 0.50 1 calc PR . .
H36B H 0.4449 0.2193 0.7392 0.062 Uiso 0.50 1 calc PR . .
H36C H 0.4449 0.2552 0.7798 0.062 Uiso 0.50 1 calc PR . .
O41 O 0.39440(18) 0.0918(2) 0.5451(2) 0.087(2) Uani 1 1 d . . .
O42 O 0.2625(4) 0.2604(3) 0.7165(2) 0.053(3) Uani 0.50 1 d P A -1
O43A O 0.3143(6) 0.5510(6) 0.4172(6) 0.122(5) Uiso 0.50 1 d P B 1
O43B O 0.3291(5) 0.5656(5) 0.3903(5) 0.096(4) Uiso 0.50 1 d P C 2
O44B O 0.2500 0.5000 0.4353(7) 0.116(7) Uiso 0.50 2 d SP D 2
O45A O 0.5544(7) 0.2560(7) 0.2874(6) 0.148(7) Uiso 0.50 1 d P E 1
O45B O 0.5000 0.2500 0.2956(10) 0.152(10) Uiso 0.50 2 d SP F 2
N51 N 0.4014(5) 0.4641(4) 0.3207(3) 0.114(3) Uani 1 1 d DU . .
C51 C 0.3593(5) 0.4695(4) 0.3169(4) 0.095(3) Uani 1 1 d DU . .
C52 C 0.3111(5) 0.4764(5) 0.3145(5) 0.164(7) Uani 1 1 d DU . .
H52A H 0.2944 0.4477 0.3245 0.245 Uiso 1 1 calc R . .
H52B H 0.3020 0.4832 0.2842 0.245 Uiso 1 1 calc R . .
H52C H 0.3020 0.5033 0.3332 0.245 Uiso 1 1 calc R . .
N52A N 0.3677(6) 0.4042(7) 0.2154(6) 0.095(5) Uiso 0.50 1 d PDU G 1
C53A C 0.368(2) 0.3714(12) 0.2426(14) 0.184(10) Uiso 0.50 1 d PDU G 1
C54A C 0.3689(12) 0.3280(10) 0.2606(11) 0.154(11) Uiso 0.50 1 d PDU G 1
N52B N 0.311(2) 0.2865(18) 0.230(2) 0.44(4) Uiso 0.50 1 d PDU H 2
C53B C 0.3442(12) 0.3168(12) 0.2245(11) 0.139(10) Uiso 0.50 1 d PDU H 2
C54B C 0.361(2) 0.3610(14) 0.2312(18) 0.184(10) Uiso 0.50 1 d PDU H 2
N53A N 0.1955(8) 0.4526(5) 0.5381(6) 0.112(3) Uiso 0.75 1 d PD I 1
C81A C 0.1692(6) 0.4467(6) 0.5728(5) 0.113(5) Uiso 0.75 1 d PD I 1
C82A C 0.1547(7) 0.4364(6) 0.6110(5) 0.118(5) Uiso 0.75 1 d PD I 1
N31B N 0.193(2) 0.4460(8) 0.5438(15) 0.112(3) Uiso 0.25 1 d PD J 2
O31B O 0.1722(7) 0.4146(6) 0.5673(6) 0.055(5) Uiso 0.25 1 d PD J 2
O32B O 0.1973(6) 0.4890(5) 0.5573(5) 0.053(4) Uiso 0.25 1 d PD J 2
O33B O 0.2216(7) 0.4330(6) 0.5129(5) 0.061(5) Uiso 0.25 1 d PD J 2
O34B O 0.1138(10) 0.4559(9) 0.6343(8) 0.089(7) Uiso 0.25 1 d P K 2
N31A N 0.2701(4) 0.3449(4) 0.8457(3) 0.093(3) Uiso 0.40 1 d PD L 1
O31A O 0.3102(5) 0.3539(6) 0.8285(4) 0.071(4) Uiso 0.40 1 d PD L 1
O32A O 0.2644(5) 0.3601(5) 0.8859(4) 0.069(4) Uiso 0.40 1 d PD L 1
O33A O 0.2349(6) 0.3243(8) 0.8288(6) 0.132(8) Uiso 0.40 1 d PD L 1
N31C N 0.2701(4) 0.3449(4) 0.8457(3) 0.093(3) Uiso 0.35 1 d PD M 3
O31C O 0.2805(8) 0.3166(6) 0.8121(5) 0.088(6) Uiso 0.35 1 d PD M 3
O32C O 0.2833(10) 0.3878(6) 0.8434(7) 0.142(9) Uiso 0.35 1 d PD M 3
O33C O 0.2496(6) 0.3264(6) 0.8772(5) 0.082(5) Uiso 0.35 1 d PD M 3
O46B O 0.3005(8) 0.3274(8) 0.8203(6) 0.048(5) Uiso 0.25 1 d P N 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Eu1 O5 91.65(12) . . ?
O4 Eu1 O7 135.13(11) . . ?
O5 Eu1 O7 66.08(11) . . ?
O4 Eu1 O19 115.13(13) . . ?
O5 Eu1 O19 150.46(12) . . ?
O7 Eu1 O19 85.40(12) . . ?
O4 Eu1 O2 64.68(11) . . ?
O5 Eu1 O2 95.15(11) . . ?
O7 Eu1 O2 78.50(11) . . ?
O19 Eu1 O2 86.08(11) . . ?
O4 Eu1 O16 142.69(12) . . ?
O5 Eu1 O16 80.94(11) . . ?
O7 Eu1 O16 74.57(12) . . ?
O19 Eu1 O16 84.28(12) . . ?
O2 Eu1 O16 151.99(11) . . ?
O4 Eu1 O6 80.32(14) . . ?
O5 Eu1 O6 130.39(12) . . ?
O7 Eu1 O6 143.95(13) . . ?
O19 Eu1 O6 69.77(13) . . ?
O2 Eu1 O6 123.43(12) . . ?
O16 Eu1 O6 77.23(13) . . ?
O4 Eu1 N2 67.02(13) . . ?
O5 Eu1 N2 67.68(13) . . ?
O7 Eu1 N2 128.21(12) . . ?
O19 Eu1 N2 132.78(13) . . ?
O2 Eu1 N2 127.87(13) . . ?
O16 Eu1 N2 76.42(13) . . ?
O6 Eu1 N2 64.13(14) . . ?
O4 Fe1 O2 80.77(14) . . ?
O4 Fe1 O1 100.30(14) . 3_656 ?
O2 Fe1 O1 103.84(14) . 3_656 ?
O4 Fe1 O1 174.86(15) . . ?
O2 Fe1 O1 99.42(14) . . ?
O1 Fe1 O1 74.64(15) 3_656 . ?
O4 Fe1 O18 89.49(14) . . ?
O2 Fe1 O18 160.81(14) . . ?
O1 Fe1 O18 94.11(14) 3_656 . ?
O1 Fe1 O18 91.76(14) . . ?
O4 Fe1 N1 106.88(15) . . ?
O2 Fe1 N1 80.18(14) . . ?
O1 Fe1 N1 152.81(14) 3_656 . ?
O1 Fe1 N1 78.17(14) . . ?
O18 Fe1 N1 86.97(14) . . ?
O5 Fe2 O10 102.38(14) . . ?
O5 Fe2 O7 81.88(14) . . ?
O10 Fe2 O7 171.36(14) . . ?
O5 Fe2 O8 101.44(13) . . ?
O10 Fe2 O8 75.28(13) . . ?
O7 Fe2 O8 96.59(13) . . ?
O5 Fe2 O17 93.99(13) . . ?
O10 Fe2 O17 90.68(14) . . ?
O7 Fe2 O17 96.56(14) . . ?
O8 Fe2 O17 160.97(14) . . ?
O5 Fe2 N3 161.41(15) . . ?
O10 Fe2 N3 96.09(15) . . ?
O7 Fe2 N3 79.53(14) . . ?
O8 Fe2 N3 81.05(14) . . ?
O17 Fe2 N3 87.89(14) . . ?
O12 Fe3 O8 98.18(14) . . ?
O12 Fe3 O11 142.15(16) . . ?
O8 Fe3 O11 116.63(14) . . ?
O12 Fe3 O13 94.75(15) . . ?
O8 Fe3 O13 89.28(14) . . ?
O11 Fe3 O13 72.54(14) . . ?
O12 Fe3 O10 106.42(15) . . ?
O8 Fe3 O10 73.40(13) . . ?
O11 Fe3 O10 97.80(15) . . ?
O13 Fe3 O10 154.14(14) . . ?
O12 Fe3 N4 79.47(16) . . ?
O8 Fe3 N4 147.86(16) . . ?
O11 Fe3 N4 78.42(16) . . ?
O13 Fe3 N4 122.83(16) . . ?
O10 Fe3 N4 76.58(15) . . ?
O15 Fe4 O14 102.49(17) . 6 ?
O15 Fe4 O13 138.91(18) . . ?
O14 Fe4 O13 115.76(15) 6 . ?
O15 Fe4 O14 110.64(18) . . ?
O14 Fe4 O14 71.94(16) 6 . ?
O13 Fe4 O14 95.58(15) . . ?
O15 Fe4 O11 93.97(17) . . ?
O14 Fe4 O11 91.30(15) 6 . ?
O13 Fe4 O11 71.68(14) . . ?
O14 Fe4 O11 152.45(14) . . ?
O15 Fe4 N5 78.68(17) . . ?
O14 Fe4 N5 146.02(17) 6 . ?
O13 Fe4 N5 77.78(16) . . ?
O14 Fe4 N5 75.92(16) . . ?
O11 Fe4 N5 122.65(17) . . ?
C1 N1 C5 111.6(4) . . ?
C1 N1 C3 112.8(4) . . ?
C5 N1 C3 112.6(4) . . ?
C1 N1 Fe1 103.8(3) . . ?
C5 N1 Fe1 109.0(3) . . ?
C3 N1 Fe1 106.4(3) . . ?
N1 C1 C2 110.1(4) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C1 109.1(4) . . ?
O1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C2 O1 Fe1 131.1(3) . 3_656 ?
C2 O1 Fe1 118.9(3) . . ?
Fe1 O1 Fe1 100.18(14) 3_656 . ?
N1 C3 C4 109.6(4) . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C3 108.8(4) . . ?
O2 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C4 O2 Fe1 109.7(3) . . ?
C4 O2 Eu1 133.3(3) . . ?
Fe1 O2 Eu1 106.57(13) . . ?
N1 C5 C6 117.1(4) . . ?
N1 C5 H5A 108.0 . . ?
C6 C5 H5A 108.0 . . ?
N1 C5 H5B 108.0 . . ?
C6 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
O3 C6 C5 114.5(4) . . ?
O3 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
O3 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 O3 H3 109.5 . . ?
C7 N2 C11 111.9(4) . . ?
C7 N2 C9 110.9(4) . . ?
C11 N2 C9 109.8(4) . . ?
C7 N2 Eu1 109.9(3) . . ?
C11 N2 Eu1 107.5(3) . . ?
C9 N2 Eu1 106.5(3) . . ?
N2 C7 C8 113.7(4) . . ?
N2 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O4 C8 C7 108.7(4) . . ?
O4 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O4 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C8 O4 Fe1 130.8(3) . . ?
C8 O4 Eu1 120.6(3) . . ?
Fe1 O4 Eu1 107.76(14) . . ?
N2 C9 C10 111.1(4) . . ?
N2 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O5 C10 C9 110.4(4) . . ?
O5 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O5 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 O5 Fe2 123.9(3) . . ?
C10 O5 Eu1 122.3(3) . . ?
Fe2 O5 Eu1 103.72(14) . . ?
N2 C11 C12 112.5(5) . . ?
N2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O6 C12 C11 108.1(5) . . ?
O6 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O6 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C12 O6 Eu1 124.7(3) . . ?
C12 O6 H6 105(5) . . ?
Eu1 O6 H6 130(5) . . ?
C15 N3 C17 112.7(4) . . ?
C15 N3 C13 112.8(4) . . ?
C17 N3 C13 110.1(4) . . ?
C15 N3 Fe2 106.0(3) . . ?
C17 N3 Fe2 111.5(3) . . ?
C13 N3 Fe2 103.3(3) . . ?
N3 C13 C14 109.7(4) . . ?
N3 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
O7 C14 C13 109.9(4) . . ?
O7 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O7 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 O7 Fe2 120.0(3) . . ?
C14 O7 Eu1 131.5(3) . . ?
Fe2 O7 Eu1 102.98(13) . . ?
N3 C15 C16 112.1(4) . . ?
N3 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O8 C16 C15 110.2(4) . . ?
O8 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
O8 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C16 O8 Fe2 111.3(3) . . ?
C16 O8 Fe3 122.1(3) . . ?
Fe2 O8 Fe3 105.85(14) . . ?
N3 C17 C18 117.7(4) . . ?
N3 C17 H17A 107.9 . . ?
C18 C17 H17A 107.9 . . ?
N3 C17 H17B 107.9 . . ?
C18 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
O9 C18 C17 112.8(4) . . ?
O9 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
O9 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 O9 H9 109.5 . . ?
C19 N4 C23 110.8(5) . . ?
C19 N4 C21 112.4(4) . . ?
C23 N4 C21 114.4(5) . . ?
C19 N4 Fe3 108.2(3) . . ?
C23 N4 Fe3 103.5(3) . . ?
C21 N4 Fe3 106.9(3) . . ?
N4 C19 C20 112.8(5) . . ?
N4 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N4 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O10 C20 C19 107.1(4) . . ?
O10 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
O10 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C20 O10 Fe2 133.0(3) . . ?
C20 O10 Fe3 121.5(3) . . ?
Fe2 O10 Fe3 104.94(15) . . ?
N4 C21 C22 110.4(4) . . ?
N4 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N4 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
O11 C22 C21 108.9(4) . . ?
O11 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O11 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 O11 Fe3 115.8(3) . . ?
C22 O11 Fe4 125.1(3) . . ?
Fe3 O11 Fe4 105.70(16) . . ?
N4 C23 C24 109.0(4) . . ?
N4 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
N4 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O12 C24 C23 110.0(4) . . ?
O12 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O12 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C24 O12 Fe3 120.7(3) . . ?
C25 N5 C27 113.9(5) . . ?
C25 N5 C29 114.0(5) . . ?
C27 N5 C29 111.0(5) . . ?
C25 N5 Fe4 108.3(3) . . ?
C27 N5 Fe4 106.3(3) . . ?
C29 N5 Fe4 102.4(4) . . ?
N5 C25 C26 109.8(4) . . ?
N5 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N5 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O13 C26 C25 108.6(4) . . ?
O13 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
O13 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.3 . . ?
C26 O13 Fe4 114.3(3) . . ?
C26 O13 Fe3 128.4(3) . . ?
Fe4 O13 Fe3 108.91(16) . . ?
N5 C27 C28 109.6(4) . . ?
N5 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
N5 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
O14 C28 C27 108.2(5) . . ?
O14 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
O14 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C28 O14 Fe4 127.3(3) . 6 ?
C28 O14 Fe4 122.0(3) . . ?
Fe4 O14 Fe4 107.88(16) 6 . ?
N5 C29 C30 110.1(5) . . ?
N5 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N5 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O15 C30 C29 110.0(5) . . ?
O15 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
O15 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 O15 Fe4 121.9(4) . . ?
C31 O16 Eu1 135.0(3) . . ?
C31 O17 Fe2 126.7(3) . . ?
O16 C31 O17 125.7(5) . . ?
O16 C31 C32 118.7(5) . . ?
O17 C31 C32 115.5(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O18 Fe1 128.8(4) . . ?
O18 C33 O18 125.5(6) 3_656 . ?
O18 C33 C34 117.3(3) 3_656 . ?
O18 C33 C34 117.3(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O19 Eu1 150.0(4) . . ?
O19 C35 O19 122.2(7) . 8_456 ?
O19 C35 C36 118.9(3) . . ?
O19 C35 C36 118.9(3) 8_456 . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N51 C51 C52 177.4(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N52A C53A C54A 162(5) . . ?
N52B C53B C54B 150(4) . . ?
C82A C81A N53A 164(2) . . ?
O33B N31B O31B 119.7(17) . . ?
O33B N31B O32B 117.0(16) . . ?
O31B N31B O32B 120.7(17) . . ?
O33A N31A O31A 127.9(11) . . ?
O33A N31A O32A 116.5(10) . . ?
O31A N31A O32A 115.6(10) . . ?
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 O4 2.352(3) . ?
Eu1 O5 2.359(3) . ?
Eu1 O7 2.359(3) . ?
Eu1 O19 2.360(4) . ?
Eu1 O2 2.365(3) . ?
Eu1 O16 2.445(3) . ?
Eu1 O6 2.492(4) . ?
Eu1 N2 2.672(4) . ?
Fe1 O4 1.937(3) . ?
Fe1 O2 1.957(3) . ?
Fe1 O1 1.967(3) 3_656 ?
Fe1 O1 2.037(3) . ?
Fe1 O18 2.045(3) . ?
Fe1 N1 2.242(4) . ?
Fe2 O5 1.951(3) . ?
Fe2 O10 1.972(3) . ?
Fe2 O7 1.974(3) . ?
Fe2 O8 2.000(3) . ?
Fe2 O17 2.042(3) . ?
Fe2 N3 2.249(4) . ?
Fe3 O12 1.910(4) . ?
Fe3 O8 2.003(3) . ?
Fe3 O11 2.009(4) . ?
Fe3 O13 2.013(4) . ?
Fe3 O10 2.055(4) . ?
Fe3 N4 2.278(5) . ?
Fe4 O15 1.913(4) . ?
Fe4 O14 1.970(4) 6 ?
Fe4 O13 1.987(4) . ?
Fe4 O14 2.049(4) . ?
Fe4 O11 2.074(4) . ?
Fe4 N5 2.288(5) . ?
N1 C1 1.484(6) . ?
N1 C5 1.489(6) . ?
N1 C3 1.503(6) . ?
C1 C2 1.521(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.424(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 Fe1 1.967(3) 3_656 ?
C3 C4 1.536(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.422(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O3 1.420(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O3 H3 0.8400 . ?
N2 C7 1.478(7) . ?
N2 C11 1.487(8) . ?
N2 C9 1.493(7) . ?
C7 C8 1.513(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O4 1.426(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.498(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O5 1.431(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.493(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O6 1.446(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O6 H6 0.85(4) . ?
N3 C15 1.495(6) . ?
N3 C17 1.496(6) . ?
N3 C13 1.501(6) . ?
C13 C14 1.532(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O7 1.412(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O8 1.418(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.498(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O9 1.424(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O9 H9 0.8400 . ?
N4 C19 1.472(7) . ?
N4 C23 1.475(7) . ?
N4 C21 1.481(8) . ?
C19 C20 1.525(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O10 1.425(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.500(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O11 1.419(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O12 1.404(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N5 C25 1.469(7) . ?
N5 C27 1.475(8) . ?
N5 C29 1.477(8) . ?
C25 C26 1.515(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O13 1.429(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.539(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O14 1.414(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O14 Fe4 1.970(4) 6 ?
C29 C30 1.515(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O15 1.412(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O16 C31 1.254(6) . ?
O17 C31 1.272(6) . ?
C31 C32 1.513(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O18 C33 1.266(5) . ?
C33 O18 1.266(5) 3_656 ?
C33 C34 1.497(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O19 C35 1.266(5) . ?
C35 O19 1.266(5) 8_456 ?
C35 C36 1.486(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N51 C51 1.182(11) . ?
C51 C52 1.354(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N52A C53A 1.243(18) . ?
C53A C54A 1.339(18) . ?
N52B C53B 1.259(19) . ?
C53B C54B 1.349(19) . ?
N53A C81A 1.298(14) . ?
C81A C82A 1.267(15) . ?
N31B O33B 1.280(15) . ?
N31B O31B 1.281(15) . ?
N31B O32B 1.282(15) . ?
N31A O33A 1.247(12) . ?
N31A O31A 1.257(11) . ?
N31A O32A 1.311(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O12 0.84 1.81 2.646(5) 178.8 .
O6 H6 O31A 0.85(4) 1.99(5) 2.721(14) 143(6) .
O6 H6 O31C 0.85(4) 1.78(4) 2.617(18) 168(7) .
O6 H6 O46B 0.85(4) 1.80(4) 2.635(19) 167(7) .
O9 H9 O41 0.84 1.92 2.755(7) 172.3 .
