#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:16:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179529 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/26/4342649.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_4342649
loop_
_publ_author_name
'Chen, Sihuai'
'Mereacre, Valeriu'
'Prodius, Denis'
'Kostakis, George E.'
'Powell, Annie K.'
_publ_section_title
;
 Developing a "Highway Code" To Steer the Structural and
 Electronic Properties of Fe(III)/Dy(III) Coordination Clusters.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3218
_journal_page_last               3227
_journal_paper_doi               10.1021/ic502809y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C108 H111 Dy4 Fe4 N3 O33, 13(C2 H3 N)'
_chemical_formula_sum            'C134 H150 Dy4 Fe4 N16 O33'
_chemical_formula_weight         3390.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   24.201(3)
_cell_length_b                   24.201(3)
_cell_length_c                   36.770(5)
_cell_measurement_temperature    180(2)
_cell_volume                     18651(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1293
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            46177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.079
_diffrn_reflns_theta_min         2.021
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             8472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.896
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.000085(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0532P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5486
_reflns_number_total             8113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502809y_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4342647--4342650.cif.'
_cod_original_cell_volume        18651(5)
_cod_database_code               4342649
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Dy1 Dy 0.6667 0.3333 0.01924(2) 0.03947(13) Uani 1 3 d S T P
Dy2 Dy 0.80348(2) 0.48804(2) 0.05038(2) 0.04483(11) Uani 1 1 d . . .
Fe1 Fe 0.6667 0.3333 0.10047(3) 0.0411(3) Uani 1 3 d S T P
Fe2 Fe 0.65910(4) 0.45765(4) 0.06638(2) 0.0432(2) Uani 1 1 d . . .
O1 O 0.70040(16) 0.40728(16) 0.06717(9) 0.0389(8) Uani 1 1 d . . .
O2 O 0.60107(18) 0.40572(19) 0.02661(10) 0.0493(10) Uani 1 1 d . . .
O3 O 0.73169(19) 0.51982(18) 0.03916(11) 0.0489(10) Uani 1 1 d . . .
O4 O 0.57822(19) 0.39763(18) 0.09667(10) 0.0472(9) Uani 1 1 d . . .
O5 O 0.6215(2) 0.3625(2) 0.13711(10) 0.0525(10) Uani 1 1 d . . .
O6 O 0.6933(2) 0.5038(2) 0.11340(11) 0.0552(10) Uani 1 1 d . . .
O7 O 0.7937(2) 0.5250(2) 0.10806(12) 0.0558(11) Uani 1 1 d . . .
O8 O 0.7171(2) 0.4196(2) -0.01598(12) 0.0630(12) Uani 1 1 d . . .
O9 O 0.8115(2) 0.5059(2) -0.01439(11) 0.0583(11) Uani 1 1 d . . .
O10 O 0.8771(2) 0.6010(2) 0.04257(13) 0.0631(12) Uani 1 1 d . . .
O11 O 0.9158(2) 0.5392(2) 0.05723(14) 0.0650(12) Uani 1 1 d . . .
N1 N 0.6252(3) 0.5241(2) 0.04902(15) 0.0572(13) Uani 1 1 d . . .
C1 C 0.6009(3) 0.4469(3) -0.00051(18) 0.0622(18) Uani 1 1 d . . .
H1A H 0.5690 0.4217 -0.0194 0.075 Uiso 1 1 calc R U .
H1B H 0.6434 0.4700 -0.0122 0.075 Uiso 1 1 calc R U .
C2 C 0.5851(3) 0.4941(3) 0.0161(2) 0.069(2) Uani 1 1 d . . .
H2A H 0.5927 0.5276 -0.0019 0.083 Uiso 1 1 calc R U .
H2B H 0.5394 0.4721 0.0230 0.083 Uiso 1 1 calc R U .
C3 C 0.7339(4) 0.5738(4) 0.0245(2) 0.075(2) Uani 1 1 d . . .
H3A H 0.7263 0.5681 -0.0021 0.091 Uiso 1 1 calc R U .
H3B H 0.7767 0.6114 0.0285 0.091 Uiso 1 1 calc R U .
C4 C 0.6850(4) 0.5845(3) 0.0417(3) 0.078(2) Uani 1 1 d . . .
H4A H 0.6756 0.6115 0.0255 0.094 Uiso 1 1 calc R U .
H4B H 0.7020 0.6078 0.0648 0.094 Uiso 1 1 calc R U .
C5 C 0.5878(4) 0.5320(4) 0.0786(2) 0.082(2) Uani 1 1 d . . .
H5A H 0.5512 0.4894 0.0844 0.099 Uiso 1 1 calc R U .
H5B H 0.6152 0.5471 0.1006 0.099 Uiso 1 1 calc R U .
C6 C 0.5626(5) 0.5759(5) 0.0722(3) 0.121(4) Uani 1 1 d . . .
H6A H 0.5330 0.5606 0.0512 0.145 Uiso 1 1 calc R U .
H6B H 0.5982 0.6191 0.0664 0.145 Uiso 1 1 calc R U .
C7 C 0.5268(6) 0.5791(6) 0.1065(5) 0.160(6) Uani 1 1 d . . .
H7B H 0.4933 0.5354 0.1134 0.191 Uiso 1 1 calc R U .
H7A H 0.5058 0.6042 0.1010 0.191 Uiso 1 1 calc R U .
C8 C 0.5741(9) 0.6107(9) 0.1394(6) 0.242(11) Uani 1 1 d . . .
H8C H 0.5516 0.6171 0.1597 0.290 Uiso 1 1 calc R U .
H8B H 0.6099 0.6520 0.1318 0.290 Uiso 1 1 calc R U .
H8A H 0.5903 0.5827 0.1472 0.290 Uiso 1 1 calc R U .
C9 C 0.5866(3) 0.3840(3) 0.12934(16) 0.0495(15) Uani 1 1 d . . .
C10 C 0.5513(3) 0.3953(3) 0.15881(18) 0.0591(17) Uani 1 1 d . . .
C11 C 0.5015(4) 0.4057(4) 0.1506(2) 0.074(2) Uani 1 1 d . . .
H11A H 0.4906 0.4063 0.1259 0.089 Uiso 1 1 calc R U .
C12 C 0.4670(5) 0.4152(5) 0.1776(3) 0.102(3) Uani 1 1 d . . .
H12A H 0.4318 0.4208 0.1718 0.122 Uiso 1 1 calc R U .
C13 C 0.4857(6) 0.4162(6) 0.2130(3) 0.126(4) Uani 1 1 d . . .
H13A H 0.4640 0.4243 0.2319 0.151 Uiso 1 1 calc R U .
C14 C 0.5345(6) 0.4059(7) 0.2216(3) 0.137(5) Uani 1 1 d . . .
H14A H 0.5453 0.4057 0.2464 0.164 Uiso 1 1 calc R U .
C15 C 0.5688(5) 0.3958(5) 0.1947(2) 0.098(3) Uani 1 1 d . . .
H15A H 0.6032 0.3892 0.2007 0.118 Uiso 1 1 calc R U .
C16 C 0.7508(3) 0.5271(3) 0.12446(17) 0.0532(15) Uani 1 1 d . . .
C17 C 0.7647(4) 0.5599(3) 0.16090(18) 0.0619(18) Uani 1 1 d . . .
C18 C 0.7162(5) 0.5640(4) 0.1787(2) 0.095(3) Uani 1 1 d . . .
H18A H 0.6742 0.5445 0.1690 0.114 Uiso 1 1 calc R U .
C19 C 0.7314(6) 0.5976(5) 0.2110(3) 0.126(4) Uani 1 1 d . . .
H19A H 0.6994 0.6023 0.2233 0.151 Uiso 1 1 calc R U .
C20 C 0.7904(6) 0.6240(5) 0.2256(3) 0.121(4) Uani 1 1 d . . .
H20A H 0.7990 0.6463 0.2480 0.145 Uiso 1 1 calc R U .
C21 C 0.8382(5) 0.6189(5) 0.2086(2) 0.101(3) Uani 1 1 d . . .
H21A H 0.8795 0.6371 0.2190 0.122 Uiso 1 1 calc R U .
C22 C 0.8244(4) 0.5864(4) 0.1755(2) 0.077(2) Uani 1 1 d . . .
H22A H 0.8568 0.5828 0.1631 0.092 Uiso 1 1 calc R U .
C23 C 0.7618(3) 0.4679(3) -0.03037(15) 0.0476(14) Uani 1 1 d . . .
C24 C 0.7537(3) 0.4780(3) -0.06987(16) 0.0517(15) Uani 1 1 d . . .
C25 C 0.7985(4) 0.5293(4) -0.0882(2) 0.079(2) Uani 1 1 d . . .
H25A H 0.8363 0.5595 -0.0761 0.095 Uiso 1 1 calc R U .
C26 C 0.7899(7) 0.5386(6) -0.1252(3) 0.116(4) Uani 1 1 d . . .
H26A H 0.8223 0.5732 -0.1386 0.140 Uiso 1 1 calc R U .
C27 C 0.7325(8) 0.4955(8) -0.1411(3) 0.133(5) Uani 1 1 d . . .
H27A H 0.7237 0.5024 -0.1653 0.160 Uiso 1 1 calc R U .
C28 C 0.6904(7) 0.4453(6) -0.1233(3) 0.116(4) Uani 1 1 d . . .
H28A H 0.6529 0.4148 -0.1356 0.139 Uiso 1 1 calc R U .
C29 C 0.6983(4) 0.4353(4) -0.0873(2) 0.082(2) Uani 1 1 d . . .
H29A H 0.6659 0.3994 -0.0747 0.098 Uiso 1 1 calc R U .
C30 C 0.9236(3) 0.5943(3) 0.05101(19) 0.0591(17) Uani 1 1 d . . .
C31 C 0.9878(3) 0.6506(3) 0.05445(19) 0.0631(18) Uani 1 1 d . . .
C32 C 1.0356(4) 0.6451(5) 0.0718(2) 0.089(3) Uani 1 1 d . . .
H32A H 1.0273 0.6049 0.0808 0.106 Uiso 1 1 calc R U .
C33 C 1.0946(5) 0.6973(6) 0.0760(3) 0.120(4) Uani 1 1 d . . .
H33A H 1.1272 0.6931 0.0879 0.144 Uiso 1 1 calc R U .
C34 C 1.1068(5) 0.7534(6) 0.0638(4) 0.124(5) Uani 1 1 d . . .
H34A H 1.1479 0.7894 0.0678 0.149 Uiso 1 1 calc R U .
C35 C 1.0616(5) 0.7615(5) 0.0454(3) 0.116(4) Uani 1 1 d . . .
H35A H 1.0714 0.8018 0.0357 0.140 Uiso 1 1 calc R U .
C36 C 1.0008(4) 0.7083(4) 0.0418(2) 0.085(3) Uani 1 1 d . . .
H36A H 0.9681 0.7127 0.0302 0.102 Uiso 1 1 calc R U .
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
O8 Dy1 O8 89.71(18) 3_665 2_655
O8 Dy1 O8 89.71(18) 3_665 .
O8 Dy1 O8 89.71(18) 2_655 .
O8 Dy1 O1 140.39(15) 3_665 .
O8 Dy1 O1 129.27(15) 2_655 .
O8 Dy1 O1 84.45(15) . .
O8 Dy1 O1 84.45(15) 3_665 3_665
O8 Dy1 O1 140.39(15) 2_655 3_665
O8 Dy1 O1 129.27(15) . 3_665
O1 Dy1 O1 69.82(14) . 3_665
O8 Dy1 O1 129.27(15) 3_665 2_655
O8 Dy1 O1 84.45(15) 2_655 2_655
O8 Dy1 O1 140.39(15) . 2_655
O1 Dy1 O1 69.82(14) . 2_655
O1 Dy1 O1 69.81(14) 3_665 2_655
O8 Dy1 O2 149.67(15) 3_665 .
O8 Dy1 O2 66.50(14) 2_655 .
O8 Dy1 O2 72.43(14) . .
O1 Dy1 O2 63.71(12) . .
O1 Dy1 O2 125.86(12) 3_665 .
O1 Dy1 O2 69.33(11) 2_655 .
O8 Dy1 O2 72.43(14) 3_665 3_665
O8 Dy1 O2 149.67(15) 2_655 3_665
O8 Dy1 O2 66.50(14) . 3_665
O1 Dy1 O2 69.33(11) . 3_665
O1 Dy1 O2 63.71(12) 3_665 3_665
O1 Dy1 O2 125.86(12) 2_655 3_665
O2 Dy1 O2 119.14(2) . 3_665
O8 Dy1 O2 66.50(14) 3_665 2_655
O8 Dy1 O2 72.43(14) 2_655 2_655
O8 Dy1 O2 149.66(15) . 2_655
O1 Dy1 O2 125.86(12) . 2_655
O1 Dy1 O2 69.33(11) 3_665 2_655
O1 Dy1 O2 63.71(12) 2_655 2_655
O2 Dy1 O2 119.14(2) . 2_655
O2 Dy1 O2 119.14(2) 3_665 2_655
O8 Dy1 Fe1 125.47(12) 3_665 .
O8 Dy1 Fe1 125.47(12) 2_655 .
O8 Dy1 Fe1 125.47(12) . .
O1 Dy1 Fe1 41.36(9) . .
O1 Dy1 Fe1 41.36(9) 3_665 .
O1 Dy1 Fe1 41.36(9) 2_655 .
O2 Dy1 Fe1 84.65(8) . .
O2 Dy1 Fe1 84.65(8) 3_665 .
O2 Dy1 Fe1 84.65(8) 2_655 .
O8 Dy1 Dy2 56.12(12) 3_665 3_665
O8 Dy1 Dy2 109.56(12) 2_655 3_665
O8 Dy1 Dy2 139.23(12) . 3_665
O1 Dy1 Dy2 107.21(9) . 3_665
O1 Dy1 Dy2 37.65(8) 3_665 3_665
O1 Dy1 Dy2 78.71(9) 2_655 3_665
O2 Dy1 Dy2 147.99(8) . 3_665
O2 Dy1 Dy2 81.05(8) 3_665 3_665
O2 Dy1 Dy2 38.89(8) 2_655 3_665
Fe1 Dy1 Dy2 72.111(8) . 3_665
O8 Dy1 Dy2 139.23(12) 3_665 2_655
O8 Dy1 Dy2 56.12(12) 2_655 2_655
O8 Dy1 Dy2 109.56(12) . 2_655
O1 Dy1 Dy2 78.71(9) . 2_655
O1 Dy1 Dy2 107.20(9) 3_665 2_655
O1 Dy1 Dy2 37.65(8) 2_655 2_655
O2 Dy1 Dy2 38.89(8) . 2_655
O2 Dy1 Dy2 147.99(8) 3_665 2_655
O2 Dy1 Dy2 81.05(8) 2_655 2_655
Fe1 Dy1 Dy2 72.111(8) . 2_655
Dy2 Dy1 Dy2 111.006(8) 3_665 2_655
O3 Dy2 O2 127.63(14) . 3_665
O3 Dy2 O1 69.83(13) . .
O2 Dy2 O1 80.16(13) 3_665 .
O3 Dy2 O7 78.21(15) . .
O2 Dy2 O7 137.28(14) 3_665 .
O1 Dy2 O7 79.26(13) . .
O3 Dy2 O11 135.77(15) . .
O2 Dy2 O11 88.99(15) 3_665 .
O1 Dy2 O11 150.19(15) . .
O7 Dy2 O11 90.69(16) . .
O3 Dy2 O9 76.46(15) . .
O2 Dy2 O9 76.08(14) 3_665 .
O1 Dy2 O9 111.41(14) . .
O7 Dy2 O9 146.57(15) . .
O11 Dy2 O9 92.43(16) . .
O3 Dy2 O10 81.43(15) . .
O2 Dy2 O10 130.94(15) 3_665 .
O1 Dy2 O10 147.59(15) . .
O7 Dy2 O10 80.51(15) . .
O11 Dy2 O10 54.42(16) . .
O9 Dy2 O10 74.47(16) . .
O3 Dy2 O4 137.24(13) . 3_665
O2 Dy2 O4 65.54(13) 3_665 3_665
O1 Dy2 O4 74.22(12) . 3_665
O7 Dy2 O4 72.98(14) . 3_665
O11 Dy2 O4 76.01(15) . 3_665
O9 Dy2 O4 139.82(14) . 3_665
O10 Dy2 O4 122.90(14) . 3_665
O3 Dy2 C30 108.43(19) . .
O2 Dy2 C30 111.68(18) 3_665 .
O1 Dy2 C30 163.31(16) . .
O7 Dy2 C30 84.13(17) . .
O11 Dy2 C30 27.35(18) . .
O9 Dy2 C30 83.56(18) . .
O10 Dy2 C30 27.10(18) . .
O4 Dy2 C30 99.41(18) 3_665 .
O3 Dy2 Fe2 35.60(10) . .
O2 Dy2 Fe2 111.52(10) 3_665 .
O1 Dy2 Fe2 35.97(9) . .
O7 Dy2 Fe2 67.81(11) . .
O11 Dy2 Fe2 157.32(12) . .
O9 Dy2 Fe2 101.61(11) . .
O10 Dy2 Fe2 112.25(12) . .
O4 Dy2 Fe2 103.03(9) 3_665 .
C30 Dy2 Fe2 136.45(16) . .
O3 Dy2 Dy1 80.68(10) . .
O2 Dy2 Dy1 51.22(10) 3_665 .
O1 Dy2 Dy1 37.52(8) . .
O7 Dy2 Dy1 116.74(11) . .
O11 Dy2 Dy1 140.20(12) . .
O9 Dy2 Dy1 80.12(11) . .
O10 Dy2 Dy1 151.70(11) . .
O4 Dy2 Dy1 84.79(9) 3_665 .
C30 Dy2 Dy1 158.88(14) . .
Fe2 Dy2 Dy1 60.855(15) . .
O1 Fe1 O1 85.67(15) 3_665 2_655
O1 Fe1 O1 85.67(15) 3_665 .
O1 Fe1 O1 85.67(15) 2_655 .
O1 Fe1 O5 98.28(16) 3_665 3_665
O1 Fe1 O5 176.00(16) 2_655 3_665
O1 Fe1 O5 93.93(16) . 3_665
O1 Fe1 O5 93.93(15) 3_665 2_655
O1 Fe1 O5 98.28(16) 2_655 2_655
O1 Fe1 O5 176.00(16) . 2_655
O5 Fe1 O5 82.18(18) 3_665 2_655
O1 Fe1 O5 176.00(16) 3_665 .
O1 Fe1 O5 93.92(15) 2_655 .
O1 Fe1 O5 98.28(16) . .
O5 Fe1 O5 82.19(18) 3_665 .
O5 Fe1 O5 82.19(18) 2_655 .
O1 Fe1 Dy1 51.73(10) 3_665 .
O1 Fe1 Dy1 51.73(10) 2_655 .
O1 Fe1 Dy1 51.73(10) . .
O5 Fe1 Dy1 130.63(12) 3_665 .
O5 Fe1 Dy1 130.63(12) 2_655 .
O5 Fe1 Dy1 130.63(12) . .
O1 Fe2 O3 86.72(16) . .
O1 Fe2 O2 92.14(16) . .
O3 Fe2 O2 101.09(17) . .
O1 Fe2 O6 98.06(16) . .
O3 Fe2 O6 92.97(18) . .
O2 Fe2 O6 163.09(17) . .
O1 Fe2 O4 98.91(15) . .
O3 Fe2 O4 174.17(16) . .
O2 Fe2 O4 80.30(16) . .
O6 Fe2 O4 84.80(17) . .
O1 Fe2 N1 162.68(18) . .
O3 Fe2 N1 78.99(18) . .
O2 Fe2 N1 81.17(19) . .
O6 Fe2 N1 92.47(19) . .
O4 Fe2 N1 95.70(18) . .
O1 Fe2 Dy2 45.96(10) . .
O3 Fe2 Dy2 43.14(12) . .
O2 Fe2 Dy2 110.57(12) . .
O6 Fe2 Dy2 86.12(13) . .
O4 Fe2 Dy2 141.73(11) . .
N1 Fe2 Dy2 121.80(14) . .
Fe2 O1 Fe1 118.20(18) . .
Fe2 O1 Dy1 112.24(16) . .
Fe1 O1 Dy1 86.91(13) . .
Fe2 O1 Dy2 98.08(15) . .
Fe1 O1 Dy2 134.45(17) . .
Dy1 O1 Dy2 104.83(13) . .
C1 O2 Fe2 108.9(4) . .
C1 O2 Dy2 126.6(4) . 2_655
Fe2 O2 Dy2 110.28(17) . 2_655
C1 O2 Dy1 123.7(4) . .
Fe2 O2 Dy1 91.36(14) . .
Dy2 O2 Dy1 89.89(13) 2_655 .
C3 O3 Fe2 121.9(4) . .
C3 O3 Dy2 135.7(4) . .
Fe2 O3 Dy2 101.26(16) . .
C9 O4 Fe2 117.7(4) . .
C9 O4 Dy2 123.5(4) . 2_655
Fe2 O4 Dy2 101.32(15) . 2_655
C9 O5 Fe1 125.9(4) . .
C16 O6 Fe2 125.1(4) . .
C16 O7 Dy2 135.0(4) . .
C23 O8 Dy1 159.6(4) . .
C23 O9 Dy2 112.0(4) . .
C30 O10 Dy2 91.4(4) . .
C30 O11 Dy2 93.5(4) . .
C4 N1 C5 111.3(6) . .
C4 N1 C2 114.1(6) . .
C5 N1 C2 111.5(6) . .
C4 N1 Fe2 103.5(4) . .
C5 N1 Fe2 110.5(4) . .
C2 N1 Fe2 105.4(4) . .
O2 C1 C2 109.9(6) . .
N1 C2 C1 110.3(5) . .
O3 C3 C4 110.0(6) . .
C3 C4 N1 112.3(6) . .
C6 C5 N1 118.0(8) . .
C5 C6 C7 110.1(9) . .
C6 C7 C8 111.1(11) . .
O5 C9 O4 123.8(5) . .
O5 C9 C10 119.3(6) . .
O4 C9 C10 116.9(6) . .
C11 C10 C15 119.9(7) . .
C11 C10 C9 120.5(6) . .
C15 C10 C9 119.6(7) . .
C10 C11 C12 121.7(8) . .
C13 C12 C11 117.3(10) . .
C14 C13 C12 121.9(9) . .
C13 C14 C15 121.0(10) . .
C10 C15 C14 118.2(9) . .
O7 C16 O6 125.8(6) . .
O7 C16 C17 119.4(6) . .
O6 C16 C17 114.9(6) . .
C22 C17 C18 121.0(7) . .
C22 C17 C16 120.1(7) . .
C18 C17 C16 118.9(7) . .
C19 C18 C17 117.5(9) . .
C20 C19 C18 121.8(11) . .
C19 C20 C21 121.0(9) . .
C20 C21 C22 118.3(9) . .
C17 C22 C21 120.4(8) . .
O9 C23 O8 124.1(5) . .
O9 C23 C24 119.7(6) . .
O8 C23 C24 116.2(6) . .
C25 C24 C29 119.4(7) . .
C25 C24 C23 121.6(7) . .
C29 C24 C23 119.0(6) . .
C24 C25 C26 121.0(10) . .
C27 C26 C25 117.4(10) . .
C28 C27 C26 120.8(11) . .
C27 C28 C29 122.2(12) . .
C28 C29 C24 119.0(9) . .
O10 C30 O11 120.5(6) . .
O10 C30 C31 120.0(7) . .
O11 C30 C31 119.5(6) . .
O10 C30 Dy2 61.5(3) . .
O11 C30 Dy2 59.2(3) . .
C31 C30 Dy2 175.5(5) . .
C36 C31 C32 118.9(7) . .
C36 C31 C30 121.4(7) . .
C32 C31 C30 119.8(7) . .
C33 C32 C31 120.2(10) . .
C34 C33 C32 120.5(12) . .
C33 C34 C35 121.9(10) . .
C34 C35 C36 117.4(11) . .
C31 C36 C35 121.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O8 2.231(4) 3_665
Dy1 O8 2.231(4) 2_655
Dy1 O8 2.231(4) .
Dy1 O1 2.348(3) .
Dy1 O1 2.349(3) 3_665
Dy1 O1 2.349(3) 2_655
Dy1 O2 2.906(4) .
Dy1 O2 2.906(4) 3_665
Dy1 O2 2.906(4) 2_655
Dy1 Fe1 2.9871(14) .
Dy1 Dy2 3.7276(5) 3_665
Dy1 Dy2 3.7276(5) 2_655
Dy2 O3 2.262(4) .
Dy2 O2 2.340(4) 3_665
Dy2 O1 2.355(3) .
Dy2 O7 2.359(4) .
Dy2 O11 2.370(4) .
Dy2 O9 2.411(4) .
Dy2 O10 2.422(4) .
Dy2 O4 2.497(4) 3_665
Dy2 C30 2.755(7) .
Dy2 Fe2 3.2444(9) .
Fe1 O1 1.977(4) 3_665
Fe1 O1 1.977(4) 2_655
Fe1 O1 1.977(4) .
Fe1 O5 2.069(4) 3_665
Fe1 O5 2.069(4) 2_655
Fe1 O5 2.069(4) .
Fe2 O1 1.925(4) .
Fe2 O3 1.926(4) .
Fe2 O2 1.981(4) .
Fe2 O6 1.999(4) .
Fe2 O4 2.083(4) .
Fe2 N1 2.232(5) .
O2 C1 1.412(7) .
O2 Dy2 2.340(4) 2_655
O3 C3 1.389(7) .
O4 C9 1.288(7) .
O4 Dy2 2.497(4) 2_655
O5 C9 1.226(7) .
O6 C16 1.280(7) .
O7 C16 1.223(8) .
O8 C23 1.245(7) .
O9 C23 1.239(7) .
O10 C30 1.256(8) .
O11 C30 1.268(8) .
N1 C4 1.480(8) .
N1 C5 1.489(9) .
N1 C2 1.493(9) .
C1 C2 1.504(10) .
C3 C4 1.475(10) .
C5 C6 1.485(11) .
C6 C7 1.555(16) .
C7 C8 1.57(2) .
C9 C10 1.489(8) .
C10 C11 1.381(10) .
C10 C15 1.384(10) .
C11 C12 1.388(10) .
C12 C13 1.374(15) .
C13 C14 1.360(15) .
C14 C15 1.390(13) .
C16 C17 1.507(8) .
C17 C22 1.365(10) .
C17 C18 1.390(11) .
C18 C19 1.383(11) .
C19 C20 1.350(15) .
C20 C21 1.374(14) .
C21 C22 1.395(11) .
C23 C24 1.502(8) .
C24 C25 1.351(9) .
C24 C29 1.376(10) .
C25 C26 1.409(12) .
C26 C27 1.383(17) .
C27 C28 1.306(16) .
C28 C29 1.376(12) .
C30 C31 1.472(9) .
C31 C36 1.352(11) .
C31 C32 1.385(11) .
C32 C33 1.361(12) .
C33 C34 1.317(16) .
C34 C35 1.382(16) .
C35 C36 1.395(12) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Fe2 O2 C1 C2 -54.0(6) .
Dy2 O2 C1 C2 81.4(6) 2_655
Dy1 O2 C1 C2 -159.0(4) .
C4 N1 C2 C1 92.6(7) .
C5 N1 C2 C1 -140.3(6) .
Fe2 N1 C2 C1 -20.3(6) .
O2 C1 C2 N1 49.0(7) .
Fe2 O3 C3 C4 16.7(9) .
Dy2 O3 C3 C4 -148.1(5) .
O3 C3 C4 N1 -37.7(10) .
C5 N1 C4 C3 156.7(7) .
C2 N1 C4 C3 -76.1(8) .
Fe2 N1 C4 C3 38.0(8) .
C4 N1 C5 C6 64.3(10) .
C2 N1 C5 C6 -64.4(10) .
Fe2 N1 C5 C6 178.7(7) .
N1 C5 C6 C7 -178.4(9) .
C5 C6 C7 C8 65.9(15) .
Fe1 O5 C9 O4 -7.5(9) .
Fe1 O5 C9 C10 172.5(4) .
Fe2 O4 C9 O5 -52.9(7) .
Dy2 O4 C9 O5 74.8(7) 2_655
Fe2 O4 C9 C10 127.1(5) .
Dy2 O4 C9 C10 -105.2(5) 2_655
O5 C9 C10 C11 -165.5(7) .
O4 C9 C10 C11 14.5(10) .
O5 C9 C10 C15 14.7(11) .
O4 C9 C10 C15 -165.3(7) .
C15 C10 C11 C12 -1.5(13) .
C9 C10 C11 C12 178.8(8) .
C10 C11 C12 C13 2.2(14) .
C11 C12 C13 C14 -2.4(19) .
C12 C13 C14 C15 2(2) .
C11 C10 C15 C14 0.8(15) .
C9 C10 C15 C14 -179.4(9) .
C13 C14 C15 C10 -1.0(19) .
Dy2 O7 C16 O6 4.3(10) .
Dy2 O7 C16 C17 -175.1(4) .
Fe2 O6 C16 O7 0.4(9) .
Fe2 O6 C16 C17 179.9(4) .
O7 C16 C17 C22 -0.6(10) .
O6 C16 C17 C22 179.9(7) .
O7 C16 C17 C18 177.7(7) .
O6 C16 C17 C18 -1.9(10) .
C22 C17 C18 C19 1.9(14) .
C16 C17 C18 C19 -176.3(9) .
C17 C18 C19 C20 -2.0(18) .
C18 C19 C20 C21 1(2) .
C19 C20 C21 C22 0.7(18) .
C18 C17 C22 C21 -0.6(13) .
C16 C17 C22 C21 177.6(7) .
C20 C21 C22 C17 -0.8(14) .
Dy2 O9 C23 O8 -11.6(7) .
Dy2 O9 C23 C24 170.2(4) .
Dy1 O8 C23 O9 -36.7(16) .
Dy1 O8 C23 C24 141.5(10) .
O9 C23 C24 C25 -2.8(9) .
O8 C23 C24 C25 178.9(6) .
O9 C23 C24 C29 179.8(6) .
O8 C23 C24 C29 1.5(9) .
C29 C24 C25 C26 -1.7(12) .
C23 C24 C25 C26 -179.1(7) .
C24 C25 C26 C27 3.7(15) .
C25 C26 C27 C28 -5.4(18) .
C26 C27 C28 C29 5.1(19) .
C27 C28 C29 C24 -2.9(16) .
C25 C24 C29 C28 1.1(12) .
C23 C24 C29 C28 178.6(7) .
Dy2 O10 C30 O11 3.6(7) .
Dy2 O10 C30 C31 -175.2(6) .
Dy2 O11 C30 O10 -3.7(7) .
Dy2 O11 C30 C31 175.1(5) .
O10 C30 C31 C36 -13.5(10) .
O11 C30 C31 C36 167.7(7) .
O10 C30 C31 C32 164.8(7) .
O11 C30 C31 C32 -14.0(10) .
C36 C31 C32 C33 0.2(13) .
C30 C31 C32 C33 -178.1(8) .
C31 C32 C33 C34 0.2(17) .
C32 C33 C34 C35 -2(2) .
C33 C34 C35 C36 3.3(18) .
C32 C31 C36 C35 1.1(12) .
C30 C31 C36 C35 179.4(8) .
C34 C35 C36 C31 -2.8(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1015 101 ' '
2 -0.333 0.333 0.333 1010 101 ' '
3 0.000 0.000 0.500 6 0 ' '
4 0.333 0.667 0.667 1010 101 ' '
5 0.333 0.667 0.167 7 1 ' '
6 0.667 0.333 0.833 7 1 ' '
