#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015578.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_7015578
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 Dy4 Fe16 N20 O76, 4(N O3), 10(C2 H3 N), 16(H2 O) '
_chemical_formula_sum            'C156 H338 Dy4 Fe16 N34 O104'
_chemical_formula_weight         5898.20
_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                   27.7714(11)
_cell_length_b                   28.0818(11)
_cell_length_c                   30.6492(13)
_cell_measurement_reflns_used    14042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.17
_cell_volume                     23902.4(17)
_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 0.997
_diffrn_measured_fraction_theta_max 0.934
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            70812
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  0.6010
_exptl_absorpt_correction_T_min  0.5128
_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    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.175
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         13682
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0508
_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)+(0.1356P)²+16.1386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                11770
_reflns_number_total             13682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01742f.txt
_cod_data_source_block           amac16dy
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               7015578
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
Dy1 Dy 0.359110(7) 0.344092(7) 0.677854(6) 0.02258(10) Uani 1 1 d . . .
Fe1 Fe 0.46295(2) 0.39994(2) 0.71268(2) 0.02309(15) Uani 1 1 d . . .
Fe2 Fe 0.35844(2) 0.31927(2) 0.57027(2) 0.02371(15) Uani 1 1 d . . .
Fe3 Fe 0.41336(2) 0.35582(2) 0.48489(2) 0.02856(16) Uani 1 1 d . . .
Fe4 Fe 0.47250(3) 0.30141(3) 0.40755(2) 0.03348(17) Uani 1 1 d . . .
N1 N 0.49639(13) 0.40969(12) 0.64661(12) 0.0245(7) Uani 1 1 d . . .
C1 C 0.54693(16) 0.42343(16) 0.65607(14) 0.0294(9) Uani 1 1 d . . .
H1A H 0.5480 0.4568 0.6664 0.035 Uiso 1 1 calc R . .
H1B H 0.5664 0.4213 0.6291 0.035 Uiso 1 1 calc R . .
C2 C 0.56807(17) 0.39075(17) 0.69069(15) 0.0310(9) Uani 1 1 d . . .
H2A H 0.5762 0.3595 0.6777 0.037 Uiso 1 1 calc R . .
H2B H 0.5979 0.4049 0.7028 0.037 Uiso 1 1 calc R . .
O1 O 0.53328(11) 0.38459(11) 0.72469(10) 0.0266(6) Uani 1 1 d . . .
C3 C 0.49255(17) 0.36232(14) 0.62435(14) 0.0273(8) Uani 1 1 d . . .
H3A H 0.5235 0.3545 0.6101 0.033 Uiso 1 1 calc R . .
H3B H 0.4674 0.3638 0.6015 0.033 Uiso 1 1 calc R . .
C4 C 0.47996(15) 0.32357(14) 0.65739(14) 0.0241(8) Uani 1 1 d . . .
H4A H 0.4691 0.2945 0.6420 0.029 Uiso 1 1 calc R . .
H4B H 0.5087 0.3154 0.6750 0.029 Uiso 1 1 calc R . .
O2 O 0.44280(12) 0.34065(9) 0.68493(10) 0.0228(6) Uani 1 1 d . . .
C5 C 0.46986(17) 0.44828(15) 0.62270(15) 0.0284(9) Uani 1 1 d . . .
H5A H 0.4619 0.4738 0.6438 0.034 Uiso 1 1 calc R . .
H5B H 0.4391 0.4349 0.6119 0.034 Uiso 1 1 calc R . .
C6 C 0.4961(2) 0.47082(16) 0.58426(15) 0.0351(10) Uani 1 1 d . . .
H6A H 0.4749 0.4951 0.5709 0.042 Uiso 1 1 calc R . .
H6B H 0.5251 0.4874 0.5953 0.042 Uiso 1 1 calc R . .
O3 O 0.51027(12) 0.43791(12) 0.55149(11) 0.0340(7) Uani 1 1 d . . .
H3 H 0.4864 0.4312 0.5358 0.051 Uiso 1 1 calc R . .
N2 N 0.30325(15) 0.42025(15) 0.67037(14) 0.0337(9) Uani 1 1 d . . .
C7 C 0.32903(19) 0.46294(17) 0.68753(18) 0.0382(11) Uani 1 1 d . . .
H7A H 0.3052 0.4853 0.7000 0.046 Uiso 1 1 calc R . .
H7B H 0.3454 0.4793 0.6631 0.046 Uiso 1 1 calc R . .
C8 C 0.36605(18) 0.45041(17) 0.72234(18) 0.0366(11) Uani 1 1 d . . .
H8A H 0.3869 0.4782 0.7282 0.044 Uiso 1 1 calc R . .
H8B H 0.3496 0.4415 0.7498 0.044 Uiso 1 1 calc R . .
O4 O 0.39426(12) 0.41174(11) 0.70724(11) 0.0301(7) Uani 1 1 d . . .
C9 C 0.29308(18) 0.42685(17) 0.62300(16) 0.0344(10) Uani 1 1 d . . .
H9A H 0.2803 0.4593 0.6179 0.041 Uiso 1 1 calc R . .
H9B H 0.2684 0.4036 0.6135 0.041 Uiso 1 1 calc R . .
C10 C 0.33907(18) 0.41977(16) 0.59630(16) 0.0324(10) Uani 1 1 d . . .
H10A H 0.3312 0.4200 0.5648 0.039 Uiso 1 1 calc R . .
H10B H 0.3617 0.4462 0.6021 0.039 Uiso 1 1 calc R . .
O5 O 0.36103(10) 0.37558(11) 0.60765(11) 0.0273(7) Uani 1 1 d . . .
C11 C 0.25769(19) 0.4109(2) 0.69456(19) 0.0417(12) Uani 1 1 d . . .
H11A H 0.2390 0.3861 0.6790 0.050 Uiso 1 1 calc R . .
H11B H 0.2381 0.4403 0.6952 0.050 Uiso 1 1 calc R . .
C12 C 0.2670(2) 0.3949(2) 0.74016(19) 0.0452(13) Uani 1 1 d . . .
H12A H 0.2777 0.4222 0.7582 0.054 Uiso 1 1 calc R . .
H12B H 0.2372 0.3817 0.7531 0.054 Uiso 1 1 calc R . .
O6 O 0.30399(14) 0.35879(14) 0.73914(12) 0.0399(8) Uani 1 1 d D . .
H6 H 0.300(2) 0.347(2) 0.7647(14) 0.048 Uiso 1 1 d D . .
N3 N 0.36354(14) 0.24313(14) 0.54804(12) 0.0276(8) Uani 1 1 d . . .
C13 C 0.35584(16) 0.21559(16) 0.58923(15) 0.0268(9) Uani 1 1 d . . .
H13A H 0.3665 0.1823 0.5851 0.032 Uiso 1 1 calc R . .
H13B H 0.3211 0.2152 0.5966 0.032 Uiso 1 1 calc R . .
C14 C 0.38442(16) 0.23843(14) 0.62663(14) 0.0257(8) Uani 1 1 d . . .
H14A H 0.3722 0.2266 0.6550 0.031 Uiso 1 1 calc R . .
H14B H 0.4188 0.2296 0.6242 0.031 Uiso 1 1 calc R . .
O7 O 0.37954(11) 0.28836(10) 0.62474(9) 0.0247(6) Uani 1 1 d . . .
C15 C 0.41246(16) 0.23722(16) 0.52953(14) 0.0286(9) Uani 1 1 d . . .
H15A H 0.4104 0.2372 0.4973 0.034 Uiso 1 1 calc R . .
H15B H 0.4257 0.2061 0.5388 0.034 Uiso 1 1 calc R . .
C16 C 0.44682(16) 0.27711(15) 0.54420(14) 0.0272(8) Uani 1 1 d . . .
H16A H 0.4573 0.2713 0.5746 0.033 Uiso 1 1 calc R . .
H16B H 0.4757 0.2773 0.5253 0.033 Uiso 1 1 calc R . .
O8 O 0.42334(11) 0.32137(11) 0.54156(10) 0.0262(6) Uani 1 1 d . . .
C17 C 0.32532(18) 0.23172(16) 0.51596(15) 0.0322(10) Uani 1 1 d . . .
H17A H 0.3332 0.2482 0.4883 0.039 Uiso 1 1 calc R . .
H17B H 0.2948 0.2455 0.5268 0.039 Uiso 1 1 calc R . .
C18 C 0.31638(19) 0.17955(17) 0.50547(16) 0.0352(10) Uani 1 1 d . . .
H18A H 0.3075 0.1627 0.5327 0.042 Uiso 1 1 calc R . .
H18B H 0.2887 0.1772 0.4852 0.042 Uiso 1 1 calc R . .
O9 O 0.35631(14) 0.15642(13) 0.48655(14) 0.0410(9) Uani 1 1 d . . .
H9 H 0.3759 0.1486 0.5062 0.061 Uiso 1 1 calc R . .
N4 N 0.36500(16) 0.40266(16) 0.44303(15) 0.0371(9) Uani 1 1 d . . .
C19 C 0.31869(19) 0.4098(2) 0.46578(19) 0.0443(13) Uani 1 1 d . . .
H19A H 0.2933 0.4174 0.4442 0.053 Uiso 1 1 calc R . .
H19B H 0.3215 0.4370 0.4862 0.053 Uiso 1 1 calc R . .
C20 C 0.30459(18) 0.36458(19) 0.49137(17) 0.0376(11) Uani 1 1 d . . .
H20A H 0.2797 0.3723 0.5134 0.045 Uiso 1 1 calc R . .
H20B H 0.2913 0.3403 0.4712 0.045 Uiso 1 1 calc R . .
O10 O 0.34644(12) 0.34692(11) 0.51209(11) 0.0299(7) Uani 1 1 d . . .
C21 C 0.3591(2) 0.3785(2) 0.40007(19) 0.0437(13) Uani 1 1 d . . .
H21A H 0.3844 0.3895 0.3797 0.052 Uiso 1 1 calc R . .
H21B H 0.3274 0.3867 0.3874 0.052 Uiso 1 1 calc R . .
C22 C 0.3629(2) 0.3246(2) 0.40638(19) 0.0422(13) Uani 1 1 d . . .
H22A H 0.3336 0.3125 0.4211 0.051 Uiso 1 1 calc R . .
H22B H 0.3657 0.3086 0.3777 0.051 Uiso 1 1 calc R . .
O11 O 0.40417(13) 0.31455(13) 0.43219(11) 0.0363(7) Uani 1 1 d . . .
C23 C 0.3914(2) 0.44857(18) 0.44064(17) 0.0397(11) Uani 1 1 d . . .
H23A H 0.3691 0.4744 0.4322 0.048 Uiso 1 1 calc R . .
H23B H 0.4171 0.4465 0.4183 0.048 Uiso 1 1 calc R . .
C24 C 0.41352(19) 0.45938(18) 0.48495(16) 0.0366(10) Uani 1 1 d . . .
H24A H 0.4383 0.4845 0.4819 0.044 Uiso 1 1 calc R . .
H24B H 0.3883 0.4712 0.5051 0.044 Uiso 1 1 calc R . .
O12 O 0.43479(13) 0.41720(12) 0.50245(11) 0.0353(7) Uani 1 1 d . . .
N5 N 0.52625(17) 0.36039(16) 0.39196(14) 0.0390(10) Uani 1 1 d . . .
C25 C 0.5357(2) 0.38789(19) 0.43291(18) 0.0402(11) Uani 1 1 d . . .
H25A H 0.5152 0.4168 0.4337 0.048 Uiso 1 1 calc R . .
H25B H 0.5698 0.3980 0.4340 0.048 Uiso 1 1 calc R . .
C26 C 0.52425(19) 0.35617(19) 0.47176(16) 0.0352(10) Uani 1 1 d . . .
H26A H 0.5496 0.3316 0.4751 0.042 Uiso 1 1 calc R . .
H26B H 0.5233 0.3755 0.4988 0.042 Uiso 1 1 calc R . .
O13 O 0.47944(12) 0.33430(13) 0.46488(11) 0.0335(7) Uani 1 1 d . . .
C27 C 0.5701(2) 0.3371(2) 0.37418(18) 0.0453(13) Uani 1 1 d . . .
H27A H 0.5975 0.3597 0.3752 0.054 Uiso 1 1 calc R . .
H27B H 0.5646 0.3281 0.3434 0.054 Uiso 1 1 calc R . .
C28 C 0.5823(2) 0.29275(18) 0.40080(17) 0.0383(11) Uani 1 1 d . . .
H28A H 0.6041 0.2718 0.3840 0.046 Uiso 1 1 calc R . .
H28B H 0.5986 0.3019 0.4283 0.046 Uiso 1 1 calc R . .
O14 O 0.53841(12) 0.26846(12) 0.41018(11) 0.0353(7) Uani 1 1 d . . .
C29 C 0.5012(3) 0.3885(2) 0.3587(2) 0.0543(15) Uani 1 1 d . . .
H29A H 0.5245 0.4088 0.3428 0.065 Uiso 1 1 calc R . .
H29B H 0.4770 0.4095 0.3727 0.065 Uiso 1 1 calc R . .
C30 C 0.4762(3) 0.3546(3) 0.3266(2) 0.0572(17) Uani 1 1 d . . .
H30A H 0.4509 0.3720 0.3104 0.069 Uiso 1 1 calc R . .
H30B H 0.4999 0.3424 0.3053 0.069 Uiso 1 1 calc R . .
O15 O 0.45538(16) 0.31612(15) 0.34940(12) 0.0479(10) Uani 1 1 d . . .
O16 O 0.28394(11) 0.31241(11) 0.65265(10) 0.0311(7) Uani 1 1 d . . .
O17 O 0.28665(11) 0.30885(11) 0.57970(10) 0.0280(6) Uani 1 1 d . . .
C31 C 0.26513(16) 0.30512(16) 0.61576(16) 0.0307(9) Uani 1 1 d . . .
C32 C 0.2122(2) 0.2919(3) 0.6136(2) 0.0544(16) Uani 1 1 d . . .
H32A H 0.2078 0.2593 0.6244 0.082 Uiso 1 1 calc R . .
H32B H 0.2010 0.2938 0.5834 0.082 Uiso 1 1 calc R . .
H32C H 0.1935 0.3139 0.6317 0.082 Uiso 1 1 calc R . .
O18 O 0.47416(12) 0.47105(10) 0.72214(10) 0.0288(6) Uani 1 1 d . . .
C33 C 0.5000 0.4927(2) 0.7500 0.0272(12) Uani 1 2 d S . .
C34 C 0.5000 0.5457(2) 0.7500 0.0457(19) Uani 1 2 d S . .
H34A H 0.4816 0.5574 0.7751 0.069 Uiso 0.50 1 calc PR . .
H34B H 0.4852 0.5574 0.7230 0.069 Uiso 0.50 1 calc PR . .
H34C H 0.5332 0.5574 0.7519 0.069 Uiso 0.50 1 calc PR . .
O19 O 0.35773(11) 0.27868(12) 0.72569(11) 0.0309(7) Uani 1 1 d . . .
C35 C 0.3799(2) 0.2500 0.7500 0.0257(12) Uani 1 2 d S . .
C36 C 0.4338(3) 0.2500 0.7500 0.0439(18) Uani 1 2 d S . .
H36A H 0.4456 0.2755 0.7309 0.066 Uiso 0.50 1 calc PR . .
H36B H 0.4456 0.2192 0.7393 0.066 Uiso 0.50 1 calc PR . .
H36C H 0.4456 0.2553 0.7798 0.066 Uiso 0.50 1 calc PR . .
N31A N 0.2717(12) 0.3455(8) 0.8431(8) 0.157(5) Uiso 0.50 1 d PD A 1
O31A O 0.2888(5) 0.3146(5) 0.8146(4) 0.090(4) Uiso 0.50 1 d PD A 1
O32A O 0.2494(7) 0.3301(7) 0.8773(6) 0.144(7) Uiso 0.50 1 d PD A 1
O33A O 0.2910(10) 0.3884(7) 0.8443(8) 0.202(10) Uiso 0.50 1 d PD A 1
N31B N 0.2676(8) 0.3464(11) 0.8466(8) 0.157(5) Uiso 0.50 1 d PD B 2
O31B O 0.3091(6) 0.3466(5) 0.8256(4) 0.097(5) Uiso 0.50 1 d PD B 2
O32B O 0.2321(7) 0.3204(9) 0.8326(7) 0.188(10) Uiso 0.50 1 d PD B 2
O33B O 0.2662(5) 0.3646(6) 0.8854(4) 0.104(4) Uiso 0.50 1 d PD B 2
O41 O 0.39357(18) 0.0916(2) 0.5454(2) 0.088(2) Uani 1 1 d . . .
O42B O 0.2658(3) 0.2372(3) 0.7833(3) 0.052(2) Uiso 0.50 1 d P C -2
O43A O 0.3144(7) 0.0492(7) 0.5835(7) 0.138(6) Uiso 0.50 1 d P . 1
O43B O 0.3299(6) 0.0671(6) 0.6107(6) 0.111(5) Uiso 0.50 1 d P D -2
O44A O 0.2340(10) -0.0137(10) 0.5692(7) 0.181(9) Uiso 0.50 1 d P . 1
O45A O 0.5312(11) 0.2591(12) 0.2913(9) 0.209(12) Uiso 0.50 1 d P E -3
O45B O 0.5770(12) 0.2476(12) 0.2889(10) 0.221(12) Uiso 0.50 1 d P E -3
N51 N 0.4016(5) 0.4673(3) 0.3225(3) 0.119(4) Uani 1 1 d D . .
C51 C 0.3612(4) 0.4699(4) 0.3193(3) 0.079(3) Uani 1 1 d D . .
C52 C 0.3157(5) 0.4755(5) 0.3148(5) 0.155(7) Uani 1 1 d D . .
H52A H 0.3059 0.5055 0.3284 0.232 Uiso 1 1 calc R . .
H52B H 0.2988 0.4489 0.3287 0.232 Uiso 1 1 calc R . .
H52C H 0.3077 0.4763 0.2836 0.232 Uiso 1 1 calc R . .
N52A N 0.2803(10) 0.0558(11) 0.4847(8) 0.179(11) Uiso 0.50 1 d PD F 1
C53A C 0.3064(4) 0.0490(4) 0.4574(4) 0.042(2) Uiso 0.50 1 d PD F 1
C54A C 0.3330(8) 0.0498(9) 0.4243(7) 0.100(6) Uiso 0.50 1 d PD F 1
N52B N 0.3274(11) 0.0760(11) 0.4284(8) 0.161(11) Uiso 0.50 1 d PD G 2
C53B C 0.3428(8) 0.0606(7) 0.3955(7) 0.087(5) Uiso 0.50 1 d PD G 2
C54B C 0.3790(13) 0.0436(15) 0.3742(12) 0.189(15) Uiso 0.50 1 d PD G 2
N53A N 0.1310(7) 0.0939(7) 0.7874(6) 0.103(5) Uiso 0.50 1 d P H 1
C55A C 0.1342(8) 0.1263(9) 0.7647(8) 0.104(7) Uiso 0.50 1 d PD H 1
C56A C 0.1526(15) 0.1773(12) 0.7735(15) 0.192(15) Uiso 0.50 1 d PD H 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Dy1 O5 92.19(11) . . ?
O4 Dy1 O7 136.05(11) . . ?
O5 Dy1 O7 66.63(10) . . ?
O4 Dy1 O2 65.09(10) . . ?
O5 Dy1 O2 94.51(10) . . ?
O7 Dy1 O2 78.15(10) . . ?
O4 Dy1 O19 113.89(12) . . ?
O5 Dy1 O19 150.94(11) . . ?
O7 Dy1 O19 85.11(11) . . ?
O2 Dy1 O19 85.75(10) . . ?
O4 Dy1 O16 142.76(11) . . ?
O5 Dy1 O16 82.13(10) . . ?
O7 Dy1 O16 74.78(11) . . ?
O2 Dy1 O16 151.75(10) . . ?
O19 Dy1 O16 84.08(11) . . ?
O4 Dy1 O6 80.08(13) . . ?
O5 Dy1 O6 131.08(11) . . ?
O7 Dy1 O6 143.02(12) . . ?
O2 Dy1 O6 123.75(12) . . ?
O19 Dy1 O6 69.17(12) . . ?
O16 Dy1 O6 76.48(12) . . ?
O4 Dy1 N2 67.61(12) . . ?
O5 Dy1 N2 68.10(12) . . ?
O7 Dy1 N2 128.62(12) . . ?
O2 Dy1 N2 128.56(12) . . ?
O19 Dy1 N2 132.43(12) . . ?
O16 Dy1 N2 76.23(12) . . ?
O6 Dy1 N2 64.30(13) . . ?
O4 Fe1 O2 80.01(13) . . ?
O4 Fe1 O1 99.96(13) . 3_656 ?
O2 Fe1 O1 104.67(13) . 3_656 ?
O4 Fe1 O1 173.92(14) . . ?
O2 Fe1 O1 99.99(13) . . ?
O1 Fe1 O1 74.11(14) 3_656 . ?
O4 Fe1 O18 89.72(13) . . ?
O2 Fe1 O18 160.06(13) . . ?
O1 Fe1 O18 93.87(13) 3_656 . ?
O1 Fe1 O18 92.02(13) . . ?
O4 Fe1 N1 107.94(14) . . ?
O2 Fe1 N1 80.19(13) . . ?
O1 Fe1 N1 152.09(13) 3_656 . ?
O1 Fe1 N1 77.99(13) . . ?
O18 Fe1 N1 86.89(13) . . ?
O5 Fe2 O7 81.30(13) . . ?
O5 Fe2 O10 102.57(14) . . ?
O7 Fe2 O10 171.52(14) . . ?
O5 Fe2 O8 101.55(13) . . ?
O7 Fe2 O8 96.74(12) . . ?
O10 Fe2 O8 75.16(13) . . ?
O5 Fe2 O17 93.97(13) . . ?
O7 Fe2 O17 96.17(13) . . ?
O10 Fe2 O17 91.11(14) . . ?
O8 Fe2 O17 161.11(13) . . ?
O5 Fe2 N3 160.88(13) . . ?
O7 Fe2 N3 79.58(13) . . ?
O10 Fe2 N3 96.37(14) . . ?
O8 Fe2 N3 80.70(13) . . ?
O17 Fe2 N3 88.17(13) . . ?
O12 Fe3 O11 142.38(15) . . ?
O12 Fe3 O8 98.56(14) . . ?
O11 Fe3 O8 115.87(13) . . ?
O12 Fe3 O13 94.15(15) . . ?
O11 Fe3 O13 72.49(14) . . ?
O8 Fe3 O13 89.61(13) . . ?
O12 Fe3 O10 106.19(15) . . ?
O11 Fe3 O10 98.15(14) . . ?
O8 Fe3 O10 73.44(12) . . ?
O13 Fe3 O10 155.03(14) . . ?
O12 Fe3 N4 79.65(15) . . ?
O11 Fe3 N4 78.74(16) . . ?
O8 Fe3 N4 147.97(15) . . ?
O13 Fe3 N4 122.40(16) . . ?
O10 Fe3 N4 76.40(14) . . ?
O15 Fe4 O14 102.46(17) . 6 ?
O15 Fe4 O13 138.91(17) . . ?
O14 Fe4 O13 115.87(15) 6 . ?
O15 Fe4 O14 111.09(17) . . ?
O14 Fe4 O14 71.89(15) 6 . ?
O13 Fe4 O14 95.05(14) . . ?
O15 Fe4 O11 94.26(17) . . ?
O14 Fe4 O11 91.23(14) 6 . ?
O13 Fe4 O11 71.66(14) . . ?
O14 Fe4 O11 151.78(14) . . ?
O15 Fe4 N5 78.95(17) . . ?
O14 Fe4 N5 145.64(16) 6 . ?
O13 Fe4 N5 77.58(15) . . ?
O14 Fe4 N5 75.63(15) . . ?
O11 Fe4 N5 123.07(15) . . ?
C1 N1 C3 112.8(3) . . ?
C1 N1 C5 111.8(3) . . ?
C3 N1 C5 112.5(3) . . ?
C1 N1 Fe1 104.3(3) . . ?
C3 N1 Fe1 105.8(2) . . ?
C5 N1 Fe1 109.0(3) . . ?
N1 C1 C2 110.1(3) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
O1 C2 C1 108.7(4) . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C2 O1 Fe1 130.3(3) . 3_656 ?
C2 O1 Fe1 119.4(3) . . ?
Fe1 O1 Fe1 100.43(14) 3_656 . ?
N1 C3 C4 110.3(3) . . ?
N1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O2 C4 C3 108.7(3) . . ?
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 109.8(2) . . ?
C4 O2 Dy1 133.1(2) . . ?
Fe1 O2 Dy1 106.88(13) . . ?
N1 C5 C6 116.3(4) . . ?
N1 C5 H5A 108.2 . . ?
C6 C5 H5A 108.2 . . ?
N1 C5 H5B 108.2 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.4 . . ?
O3 C6 C5 114.1(4) . . ?
O3 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
O3 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 O3 H3 109.5 . . ?
C11 N2 C9 110.2(4) . . ?
C11 N2 C7 112.0(4) . . ?
C9 N2 C7 109.5(4) . . ?
C11 N2 Dy1 108.1(3) . . ?
C9 N2 Dy1 107.2(3) . . ?
C7 N2 Dy1 109.7(3) . . ?
N2 C7 C8 112.7(4) . . ?
N2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
O4 C8 C7 108.8(4) . . ?
O4 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O4 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 O4 Fe1 130.2(3) . . ?
C8 O4 Dy1 121.5(3) . . ?
Fe1 O4 Dy1 107.88(13) . . ?
N2 C9 C10 110.3(4) . . ?
N2 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O5 C10 C9 109.9(4) . . ?
O5 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O5 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 O5 Fe2 123.1(3) . . ?
C10 O5 Dy1 123.1(3) . . ?
Fe2 O5 Dy1 103.52(13) . . ?
N2 C11 C12 111.8(4) . . ?
N2 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O6 C12 C11 108.4(4) . . ?
O6 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O6 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C12 O6 Dy1 125.3(3) . . ?
C12 O6 H6 99(4) . . ?
Dy1 O6 H6 135(4) . . ?
C15 N3 C17 112.2(4) . . ?
C15 N3 C13 113.4(3) . . ?
C17 N3 C13 110.2(3) . . ?
C15 N3 Fe2 106.3(3) . . ?
C17 N3 Fe2 111.2(3) . . ?
C13 N3 Fe2 103.1(3) . . ?
N3 C13 C14 109.9(3) . . ?
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 109.6(3) . . ?
O7 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O7 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 O7 Fe2 120.1(2) . . ?
C14 O7 Dy1 131.5(2) . . ?
Fe2 O7 Dy1 102.93(12) . . ?
N3 C15 C16 112.0(3) . . ?
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 109.8(4) . . ?
O8 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
O8 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 O8 Fe2 111.4(3) . . ?
C16 O8 Fe3 122.7(3) . . ?
Fe2 O8 Fe3 105.64(14) . . ?
N3 C17 C18 117.8(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 113.7(4) . . ?
O9 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
O9 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 O9 H9 109.5 . . ?
C19 N4 C23 109.6(4) . . ?
C19 N4 C21 112.6(4) . . ?
C23 N4 C21 113.9(4) . . ?
C19 N4 Fe3 109.0(3) . . ?
C23 N4 Fe3 103.8(3) . . ?
C21 N4 Fe3 107.5(3) . . ?
N4 C19 C20 110.4(4) . . ?
N4 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N4 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O10 C20 C19 107.9(4) . . ?
O10 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O10 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C20 O10 Fe2 133.0(3) . . ?
C20 O10 Fe3 121.3(3) . . ?
Fe2 O10 Fe3 105.19(15) . . ?
N4 C21 C22 109.3(4) . . ?
N4 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N4 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O11 C22 C21 108.7(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 115.9(3) . . ?
C22 O11 Fe4 124.8(3) . . ?
Fe3 O11 Fe4 106.25(15) . . ?
N4 C23 C24 109.2(4) . . ?
N4 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
N4 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
O12 C24 C23 109.7(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 121.1(3) . . ?
C29 N5 C27 111.8(5) . . ?
C29 N5 C25 112.9(5) . . ?
C27 N5 C25 113.1(5) . . ?
C29 N5 Fe4 103.1(4) . . ?
C27 N5 Fe4 107.1(3) . . ?
C25 N5 Fe4 108.3(3) . . ?
N5 C25 C26 108.5(4) . . ?
N5 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
N5 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O13 C26 C25 108.9(4) . . ?
O13 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O13 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 O13 Fe4 114.9(3) . . ?
C26 O13 Fe3 128.8(3) . . ?
Fe4 O13 Fe3 108.49(16) . . ?
N5 C27 C28 110.2(4) . . ?
N5 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N5 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O14 C28 C27 108.0(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 126.5(3) . 6 ?
C28 O14 Fe4 122.6(3) . . ?
Fe4 O14 Fe4 107.92(15) 6 . ?
N5 C29 C30 109.0(5) . . ?
N5 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
N5 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O15 C30 C29 110.1(5) . . ?
O15 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O15 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C30 O15 Fe4 122.1(4) . . ?
C31 O16 Dy1 135.2(3) . . ?
C31 O17 Fe2 126.9(3) . . ?
O17 C31 O16 125.1(4) . . ?
O17 C31 C32 116.2(4) . . ?
O16 C31 C32 118.6(4) . . ?
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 130.5(3) . . ?
O18 C33 O18 122.9(6) 3_656 . ?
O18 C33 C34 118.5(3) 3_656 . ?
O18 C33 C34 118.5(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 Dy1 149.5(3) . . ?
O19 C35 O19 121.3(6) 8_456 . ?
O19 C35 C36 119.3(3) 8_456 . ?
O19 C35 C36 119.3(3) . . ?
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 . . ?
O32A N31A O31A 119.4(15) . . ?
O32A N31A O33A 118.7(14) . . ?
O31A N31A O33A 118.1(14) . . ?
O33B N31B O32B 120.1(13) . . ?
O33B N31B O31B 118.3(14) . . ?
O32B N31B O31B 120.2(13) . . ?
O44A O44A O43A 164.7(15) 2 2 ?
N51 C51 C52 176.3(13) . . ?
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 168(2) . . ?
N52B C53B C54B 148(3) . . ?
N53A C55A C56A 131(3) . . ?
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 O4 2.318(3) . ?
Dy1 O5 2.327(3) . ?
Dy1 O7 2.328(3) . ?
Dy1 O2 2.336(3) . ?
Dy1 O19 2.351(3) . ?
Dy1 O16 2.397(3) . ?
Dy1 O6 2.458(4) . ?
Dy1 N2 2.652(4) . ?
Fe1 O4 1.943(3) . ?
Fe1 O2 1.952(3) . ?
Fe1 O1 1.970(3) 3_656 ?
Fe1 O1 2.034(3) . ?
Fe1 O18 2.042(3) . ?
Fe1 N1 2.244(4) . ?
Fe2 O5 1.954(3) . ?
Fe2 O7 1.971(3) . ?
Fe2 O10 1.973(3) . ?
Fe2 O8 2.007(3) . ?
Fe2 O17 2.036(3) . ?
Fe2 N3 2.249(4) . ?
Fe3 O12 1.901(3) . ?
Fe3 O11 2.004(3) . ?
Fe3 O8 2.007(3) . ?
Fe3 O13 2.027(4) . ?
Fe3 O10 2.052(4) . ?
Fe3 N4 2.276(4) . ?
Fe4 O15 1.890(4) . ?
Fe4 O14 1.987(3) 6 ?
Fe4 O13 1.995(3) . ?
Fe4 O14 2.053(4) . ?
Fe4 O11 2.075(4) . ?
Fe4 N5 2.280(4) . ?
N1 C1 1.484(6) . ?
N1 C3 1.499(5) . ?
N1 C5 1.501(5) . ?
C1 C2 1.521(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.432(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 Fe1 1.970(3) 3_656 ?
C3 C4 1.527(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.417(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(6) . ?
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 C11 1.490(7) . ?
N2 C9 1.490(6) . ?
N2 C7 1.492(7) . ?
C7 C8 1.523(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O4 1.417(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O5 1.426(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.491(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O6 1.443(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O6 H6 0.86(4) . ?
N3 C15 1.482(6) . ?
N3 C17 1.482(6) . ?
N3 C13 1.496(6) . ?
C13 C14 1.535(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O7 1.410(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.539(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O8 1.406(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.520(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O9 1.410(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O9 H9 0.8400 . ?
N4 C19 1.477(7) . ?
N4 C23 1.485(6) . ?
N4 C21 1.490(8) . ?
C19 C20 1.543(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O10 1.414(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O11 1.422(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O12 1.428(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N5 C29 1.466(7) . ?
N5 C27 1.485(7) . ?
N5 C25 1.497(7) . ?
C25 C26 1.520(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O13 1.404(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O14 1.426(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O14 Fe4 1.987(3) 6 ?
C29 C30 1.534(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O15 1.410(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O16 C31 1.262(6) . ?
O17 C31 1.261(6) . ?
C31 C32 1.519(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O18 C33 1.270(4) . ?
C33 O18 1.270(4) 3_656 ?
C33 C34 1.490(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O19 C35 1.259(4) . ?
C35 O19 1.258(4) 8_456 ?
C35 C36 1.496(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N31A O32A 1.291(15) . ?
N31A O31A 1.319(15) . ?
N31A O33A 1.320(14) . ?
N31B O33B 1.295(14) . ?
N31B O32B 1.300(14) . ?
N31B O31B 1.318(14) . ?
N51 C51 1.130(13) . ?
C51 C52 1.279(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N52A C53A 1.122(18) . ?
C53A C54A 1.258(18) . ?
N52B C53B 1.178(19) . ?
C53B C54B 1.29(2) . ?
N53A C55A 1.15(3) . ?
C55A C56A 1.54(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O12 0.84 1.80 2.644(5) 179.3 .
O6 H6 O31A 0.86(4) 1.81(4) 2.658(13) 172(6) .
O6 H6 O31B 0.86(4) 1.88(5) 2.677(14) 153(6) .
O9 H9 O41 0.84 2.06 2.764(7) 140.7 .
