#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:56:04 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180523 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/92/7219218.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_7219218
loop_
_publ_author_name
'Powell, Annie K.'
'Polyzou, Christina D.'
'Baniodeh, Amer'
'Magnani, Nicola'
'Mereacre, Valeriu'
'Zill, Nicolas'
'Anson, Christopher'
'Perlepes, Spyros P.'
_publ_section_title
;
 Squashed {FeIII2MIII4} octahedra (M = Y, Gd, Dy) from the first use of
 the cyanoacetate ligand in 3d/4f coordination chemistry
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15458D
_journal_year                    2015
_chemical_formula_moiety
'C36.64 H49.28 Dy4 Fe2 N10 O32, 0.36(H2 O), 3(C H4 O)'
_chemical_formula_sum            'C39.64 H62 Dy4 Fe2 N10 O35.36'
_chemical_formula_weight         2006.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-25 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.500(3)
_cell_angle_beta                 97.563(3)
_cell_angle_gamma                104.646(3)
_cell_formula_units_Z            1
_cell_length_a                   10.226(2)
_cell_length_b                   12.250(3)
_cell_length_c                   13.744(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.28
_cell_volume                     1594.3(6)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'Apex2 (Bruker AXS Inc., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20261
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         2.29
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    7.134
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             969
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7495
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0257
_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)+(0.0207P)²+1.8636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                7000
_reflns_number_total             7495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15458d2.cif
_cod_data_source_block           cp80
_cod_database_code               7219218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.329228(13) 0.256384(12) 0.467331(9) 0.01755(5) Uani 1 1 d . . .
Dy2 Dy 0.485492(13) 0.432706(12) 0.275663(9) 0.01679(5) Uani 1 1 d . . .
Fe1 Fe 0.37194(4) 0.53818(4) 0.48379(3) 0.01553(9) Uani 1 1 d . . .
O1 O 0.4484(2) 0.44233(18) 0.56318(15) 0.0159(4) Uani 1 1 d . . .
O2 O 0.3026(2) 0.39203(19) 0.37158(15) 0.0187(4) Uani 1 1 d D . .
H2 H 0.233(3) 0.384(3) 0.332(3) 0.022 Uiso 1 1 d D . .
O3 O 0.4653(2) 0.67871(18) 0.60083(15) 0.0181(4) Uani 1 1 d . . .
H3 H 0.4129 0.7362 0.6199 0.022 Uiso 0.18 1 calc PR A 2
C3A C 0.4002(4) 0.7677(3) 0.6329(3) 0.0211(7) Uani 0.82 1 d P B 1
H3A H 0.4620 0.8285 0.6908 0.032 Uiso 0.82 1 calc PR B 1
H3B H 0.3140 0.7331 0.6531 0.032 Uiso 0.82 1 calc PR B 1
H3C H 0.3803 0.8021 0.5766 0.032 Uiso 0.82 1 calc PR B 1
O33B O 0.356(4) 0.821(3) 0.705(3) 0.136(12) Uiso 0.18 1 d P C 2
O4 O 0.3606(2) 0.2371(2) 0.19356(16) 0.0244(5) Uani 1 1 d . . .
O5 O 0.2730(2) 0.1390(2) 0.30085(16) 0.0273(5) Uani 1 1 d . . .
C4 C 0.2837(3) 0.1526(3) 0.2146(2) 0.0231(6) Uani 1 1 d . . .
C5 C 0.1928(4) 0.0511(3) 0.1267(3) 0.0366(9) Uani 1 1 d . . .
H5A H 0.2398 -0.0104 0.1127 0.044 Uiso 1 1 calc R . .
H5B H 0.1050 0.0169 0.1465 0.044 Uiso 1 1 calc R . .
C6 C 0.1635(4) 0.0893(4) 0.0344(3) 0.0428(10) Uani 1 1 d . . .
N1 N 0.1397(5) 0.1201(4) -0.0362(3) 0.0675(14) Uani 1 1 d . . .
O6 O 0.3049(2) 0.6318(2) 0.39112(17) 0.0231(5) Uani 1 1 d . . .
O7 O 0.4970(2) 0.7830(2) 0.42352(17) 0.0237(5) Uani 1 1 d . . .
C7 C 0.3833(3) 0.7195(3) 0.3712(2) 0.0227(6) Uani 1 1 d . B .
C8 C 0.3280(4) 0.7440(3) 0.2719(3) 0.0373(9) Uani 1 1 d . . .
H8A H 0.3107 0.6731 0.2156 0.045 Uiso 1 1 calc R B .
H8B H 0.2387 0.7604 0.2762 0.045 Uiso 1 1 calc R . .
C9 C 0.4219(4) 0.8428(4) 0.2482(3) 0.0377(9) Uani 1 1 d . B .
N2 N 0.4951(5) 0.9188(4) 0.2292(3) 0.0598(11) Uani 1 1 d . . .
O8 O 0.1907(2) 0.5097(2) 0.53443(16) 0.0229(5) Uani 1 1 d . . .
O9 O 0.2750(2) 0.5408(2) 0.70050(17) 0.0249(5) Uani 1 1 d . . .
C10 C 0.1791(3) 0.5097(3) 0.6248(2) 0.0233(6) Uani 1 1 d . B .
C11 C 0.0307(3) 0.4691(4) 0.6407(3) 0.0392(10) Uani 1 1 d . . .
H11A H -0.0123 0.5330 0.6403 0.047 Uiso 1 1 calc R B .
H11B H -0.0228 0.4016 0.5833 0.047 Uiso 1 1 calc R . .
C12 C 0.0228(3) 0.4356(4) 0.7351(3) 0.0346(8) Uani 1 1 d . B .
N3 N 0.0167(3) 0.4079(4) 0.8084(3) 0.0471(9) Uani 1 1 d . . .
O10 O 0.2501(2) 0.2685(2) 0.62080(16) 0.0276(5) Uani 1 1 d . . .
O11 O 0.4185(2) 0.3796(2) 0.75418(16) 0.0238(5) Uani 1 1 d . . .
C13 C 0.3076(3) 0.3015(3) 0.7129(2) 0.0226(6) Uani 1 1 d . . .
C14 C 0.2349(4) 0.2366(3) 0.7836(3) 0.0323(8) Uani 1 1 d . . .
H14A H 0.2907 0.1883 0.8065 0.039 Uiso 1 1 calc R . .
H14B H 0.2298 0.2946 0.8445 0.039 Uiso 1 1 calc R . .
C15 C 0.0945(4) 0.1609(3) 0.7350(3) 0.0363(9) Uani 1 1 d . . .
N4 N -0.0134(4) 0.1036(4) 0.6961(3) 0.0584(12) Uani 1 1 d . . .
O12 O 0.3002(2) 0.4560(2) 0.17039(17) 0.0274(5) Uani 1 1 d . . .
O13 O 0.1082(2) 0.3524(2) 0.20798(18) 0.0336(6) Uani 1 1 d . . .
C16 C 0.1741(3) 0.3998(3) 0.1503(2) 0.0268(7) Uani 1 1 d . E .
C17 C 0.0971(4) 0.3908(4) 0.0442(3) 0.0434(11) Uani 1 1 d D . .
H17A H 0.0894 0.4692 0.0419 0.052 Uiso 0.55 1 calc PR D 1
H17B H 0.1535 0.3687 -0.0058 0.052 Uiso 0.55 1 calc PR D 1
H17C H 0.1174 0.3301 -0.0070 0.052 Uiso 0.45 1 d PR D 2
H17D H 0.1278 0.4664 0.0269 0.052 Uiso 0.45 1 d PR D 2
C18A C -0.0400(9) 0.3084(8) 0.0123(7) 0.039(2) Uani 0.55 1 d PD E 1
N5A N -0.1493(7) 0.2520(7) -0.0091(6) 0.0544(19) Uani 0.55 1 d PD E 1
C18B C -0.0584(8) 0.3578(10) 0.0419(8) 0.037(2) Uani 0.45 1 d PD E 2
N5B N -0.1765(8) 0.3249(10) 0.0374(8) 0.060(3) Uani 0.45 1 d PD E 2
O14 O 0.0842(2) 0.2133(3) 0.4269(2) 0.0366(6) Uani 1 1 d D . .
H14 H 0.029(4) 0.206(4) 0.366(3) 0.044 Uiso 1 1 d D . .
C19A C -0.0240(7) 0.1621(8) 0.4649(6) 0.041(2) Uani 0.50 1 d PD F 1
H19A H -0.1101 0.1624 0.4241 0.062 Uiso 0.50 1 calc PR F 1
H19B H -0.0152 0.2054 0.5354 0.062 Uiso 0.50 1 calc PR F 1
H19C H -0.0253 0.0813 0.4626 0.062 Uiso 0.50 1 calc PR F 1
O15 O 0.2476(3) 0.0498(2) 0.46063(19) 0.0340(6) Uani 1 1 d D . .
H15 H 0.188(4) 0.017(4) 0.407(3) 0.041 Uiso 1 1 d D . .
C20A C 0.3206(8) -0.0247(6) 0.4721(7) 0.0463(19) Uani 0.55 1 d PD F 1
H20A H 0.2577 -0.1023 0.4647 0.069 Uiso 0.55 1 calc PR F 1
H20B H 0.3801 0.0029 0.5398 0.069 Uiso 0.55 1 calc PR F 1
H20C H 0.3776 -0.0292 0.4202 0.069 Uiso 0.55 1 calc PR F 1
C20B C 0.2445(10) -0.0144(8) 0.5335(6) 0.040(2) Uani 0.45 1 d PD F 2
H20D H 0.2018 -0.0976 0.4999 0.060 Uiso 0.45 1 calc PR F 2
H20E H 0.1908 0.0119 0.5829 0.060 Uiso 0.45 1 calc PR F 2
H20F H 0.3388 -0.0026 0.5686 0.060 Uiso 0.45 1 calc PR F 2
O16 O 0.5498(4) 0.3774(3) 0.1131(2) 0.0492(8) Uani 1 1 d D . .
H16A H 0.6475 0.3997 0.1223 0.059 Uiso 0.55 1 calc PR G 1
H16B H 0.5138 0.2956 0.0833 0.059 Uiso 0.45 1 calc PR G 2
C21A C 0.4964(9) 0.3267(10) 0.0155(5) 0.064(3) Uani 0.55 1 d PD H 1
H21A H 0.5709 0.3255 -0.0225 0.095 Uiso 0.55 1 calc PR H 1
H21B H 0.4386 0.3707 -0.0108 0.095 Uiso 0.55 1 calc PR H 1
H21C H 0.4402 0.2465 0.0077 0.095 Uiso 0.55 1 calc PR H 1
C21B C 0.6228(12) 0.4309(10) 0.0532(7) 0.056(3) Uani 0.45 1 d PD H 2
H21D H 0.6226 0.3728 -0.0084 0.083 Uiso 0.45 1 calc PR H 2
H21E H 0.7179 0.4698 0.0900 0.083 Uiso 0.45 1 calc PR H 2
H21F H 0.5810 0.4890 0.0343 0.083 Uiso 0.45 1 calc PR H 2
O31A O -0.0925(4) 0.2238(5) 0.2751(4) 0.0618(14) Uani 0.72 1 d PD I 1
H31A H -0.0391 0.2593 0.2432 0.093 Uiso 0.72 1 calc PR I 1
C31A C -0.1831(16) 0.1200(13) 0.2078(14) 0.125(7) Uani 0.72 1 d PD I 1
H31B H -0.2364 0.0732 0.2466 0.188 Uiso 0.72 1 calc PR I 1
H31C H -0.1296 0.0750 0.1712 0.188 Uiso 0.72 1 calc PR I 1
H31D H -0.2461 0.1399 0.1590 0.188 Uiso 0.72 1 calc PR I 1
O31B O -0.0460(11) 0.1504(9) 0.2222(8) 0.042(2) Uiso 0.28 1 d PD J 2
C31B C -0.1893(15) 0.1128(17) 0.2073(14) 0.030(4) Uiso 0.28 1 d PD J 2
O32A O 0.449(3) 0.122(2) -0.0101(19) 0.068(6) Uiso 0.16 1 d PD K -1
C32A C 0.492(10) 0.035(6) 0.025(6) 0.14(4) Uiso 0.16 1 d PD K -1
O32B O 0.5681(15) 0.1708(11) 0.0293(11) 0.085(4) Uiso 0.34 1 d PD L -2
C32B C 0.5109(18) 0.0500(13) 0.0083(16) 0.049(4) Uiso 0.34 1 d PD L -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 http://skuld.bmsc.washington.edu/scatter/AS_periodic.html
H H 0.0000 0.0000 http://skuld.bmsc.washington.edu/scatter/AS_periodic.html
N N 0.0082 0.0043 http://skuld.bmsc.washington.edu/scatter/AS_periodic.html
O O 0.0142 0.0079 http://skuld.bmsc.washington.edu/scatter/AS_periodic.html
Fe Fe 0.3536 1.0498 http://skuld.bmsc.washington.edu/scatter/AS_periodic.html
Dy Dy -0.1899 5.4020 http://skuld.bmsc.washington.edu/scatter/AS_periodic.html
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
O1 Dy1 O5 141.73(8) . .
O1 Dy1 O10 76.36(8) . .
O5 Dy1 O10 140.15(8) . .
O1 Dy1 O2 70.79(7) . .
O5 Dy1 O2 77.99(8) . .
O10 Dy1 O2 119.43(8) . .
O1 Dy1 O7 79.30(7) . 2_666
O5 Dy1 O7 114.53(9) . 2_666
O10 Dy1 O7 76.26(8) . 2_666
O2 Dy1 O7 140.22(7) . 2_666
O1 Dy1 O14 116.34(9) . .
O5 Dy1 O14 76.98(9) . .
O10 Dy1 O14 72.79(9) . .
O2 Dy1 O14 78.32(8) . .
O7 Dy1 O14 139.99(9) 2_666 .
O1 Dy1 O3 72.26(7) . 2_666
O5 Dy1 O3 76.40(7) . 2_666
O10 Dy1 O3 141.89(7) . 2_666
O2 Dy1 O3 69.26(7) . 2_666
O7 Dy1 O3 77.14(7) 2_666 2_666
O14 Dy1 O3 141.47(8) . 2_666
O1 Dy1 O15 147.48(8) . .
O5 Dy1 O15 68.11(8) . .
O10 Dy1 O15 79.92(9) . .
O2 Dy1 O15 141.34(8) . .
O7 Dy1 O15 73.65(8) 2_666 .
O14 Dy1 O15 76.48(9) . .
O3 Dy1 O15 117.60(9) 2_666 .
O1 Dy2 O12 115.64(8) 2_666 .
O1 Dy2 O4 139.50(8) 2_666 .
O12 Dy2 O4 78.42(9) . .
O1 Dy2 O9 80.82(7) 2_666 2_666
O12 Dy2 O9 143.05(8) . 2_666
O4 Dy2 O9 111.33(8) . 2_666
O1 Dy2 O11 76.61(7) 2_666 2_666
O12 Dy2 O11 77.21(8) . 2_666
O4 Dy2 O11 143.17(7) . 2_666
O9 Dy2 O11 74.99(8) 2_666 2_666
O1 Dy2 O16 145.76(9) 2_666 .
O12 Dy2 O16 80.71(11) . .
O4 Dy2 O16 70.68(9) . .
O9 Dy2 O16 70.28(10) 2_666 .
O11 Dy2 O16 78.44(9) 2_666 .
O1 Dy2 O2 69.91(7) 2_666 .
O12 Dy2 O2 78.64(8) . .
O4 Dy2 O2 76.85(7) . .
O9 Dy2 O2 137.70(7) 2_666 .
O11 Dy2 O2 124.03(8) 2_666 .
O16 Dy2 O2 144.32(9) . .
O1 Dy2 O3 71.16(7) 2_666 2_666
O12 Dy2 O3 140.90(7) . 2_666
O4 Dy2 O3 75.26(7) . 2_666
O9 Dy2 O3 74.50(7) 2_666 2_666
O11 Dy2 O3 138.38(7) 2_666 2_666
O16 Dy2 O3 116.13(9) . 2_666
O2 Dy2 O3 67.61(7) . 2_666
O2 Fe1 O1 85.67(9) . .
O2 Fe1 O1 85.94(9) . 2_666
O1 Fe1 O1 82.33(9) . 2_666
O2 Fe1 O3 172.12(9) . .
O1 Fe1 O3 88.23(9) . .
O1 Fe1 O3 88.31(8) 2_666 .
O2 Fe1 O8 92.73(9) . .
O1 Fe1 O8 94.33(9) . .
O1 Fe1 O8 176.48(9) 2_666 .
O3 Fe1 O8 92.70(9) . .
O2 Fe1 O6 91.08(9) . .
O1 Fe1 O6 174.06(9) . .
O1 Fe1 O6 92.49(9) 2_666 .
O3 Fe1 O6 94.55(9) . .
O8 Fe1 O6 90.79(9) . .
Fe1 O1 Fe1 97.67(9) . 2_666
Fe1 O1 Dy1 101.15(8) . .
Fe1 O1 Dy1 100.47(9) 2_666 .
Fe1 O1 Dy2 101.57(9) . 2_666
Fe1 O1 Dy2 101.92(8) 2_666 2_666
Dy1 O1 Dy2 145.43(10) . 2_666
Fe1 O2 Dy1 98.65(8) . .
Fe1 O2 Dy2 97.85(8) . .
Dy1 O2 Dy2 112.26(8) . .
Fe1 O2 H2 118(3) . .
Dy1 O2 H2 124(3) . .
Dy2 O2 H2 104(3) . .
C3A O3 Fe1 121.79(19) . .
C3A O3 Dy1 114.5(2) . 2_666
Fe1 O3 Dy1 95.95(8) . 2_666
C3A O3 Dy2 116.66(19) . 2_666
Fe1 O3 Dy2 95.72(8) . 2_666
Dy1 O3 Dy2 109.10(8) 2_666 2_666
Fe1 O3 H3 117.4 . .
Dy1 O3 H3 117.4 2_666 .
Dy2 O3 H3 117.4 2_666 .
O3 C3A H3A 109.5 . .
O3 C3A H3B 109.5 . .
H3A C3A H3B 109.5 . .
O3 C3A H3C 109.5 . .
H3A C3A H3C 109.5 . .
H3B C3A H3C 109.5 . .
C4 O4 Dy2 137.9(2) . .
C4 O5 Dy1 137.1(2) . .
O5 C4 O4 127.3(3) . .
O5 C4 C5 114.6(3) . .
O4 C4 C5 118.0(3) . .
C6 C5 C4 111.6(3) . .
C6 C5 H5A 109.3 . .
C4 C5 H5A 109.3 . .
C6 C5 H5B 109.3 . .
C4 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
N1 C6 C5 178.8(6) . .
C7 O6 Fe1 123.96(19) . .
C7 O7 Dy1 131.9(2) . 2_666
O7 C7 O6 126.4(3) . .
O7 C7 C8 119.5(3) . .
O6 C7 C8 114.1(3) . .
C9 C8 C7 113.4(3) . .
C9 C8 H8A 108.9 . .
C7 C8 H8A 108.9 . .
C9 C8 H8B 108.9 . .
C7 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
N2 C9 C8 179.5(5) . .
C10 O8 Fe1 125.12(19) . .
C10 O9 Dy2 134.7(2) . 2_666
O9 C10 O8 126.6(3) . .
O9 C10 C11 118.2(3) . .
O8 C10 C11 115.1(3) . .
C12 C11 C10 112.8(3) . .
C12 C11 H11A 109.0 . .
C10 C11 H11A 109.0 . .
C12 C11 H11B 109.0 . .
C10 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N3 C12 C11 179.1(5) . .
C13 O10 Dy1 134.5(2) . .
C13 O11 Dy2 130.9(2) . 2_666
O11 C13 O10 128.1(3) . .
O11 C13 C14 115.8(3) . .
O10 C13 C14 116.1(3) . .
C15 C14 C13 113.2(3) . .
C15 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
N4 C15 C14 178.7(4) . .
C16 O12 Dy2 129.9(2) . .
O13 C16 O12 126.6(3) . .
O13 C16 C17 118.3(3) . .
O12 C16 C17 115.1(3) . .
C18A C17 C16 115.9(5) . .
C16 C17 C18B 109.4(5) . .
C18A C17 H17A 108.3 . .
C16 C17 H17A 108.3 . .
C18A C17 H17B 108.3 . .
C16 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
C16 C17 H17C 109.9 . .
C18B C17 H17C 109.1 . .
C16 C17 H17D 109.8 . .
C18B C17 H17D 110.3 . .
H17C C17 H17D 108.3 . .
N5A C18A C17 174.5(11) . .
N5B C18B C17 175.4(14) . .
C19A O14 Dy1 136.5(4) . .
C19A O14 H14 93(3) . .
Dy1 O14 H14 129(3) . .
O14 C19A H19A 109.5 . .
O14 C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
O14 C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C20A O15 Dy1 129.0(4) . .
C20B O15 Dy1 134.4(4) . .
C20A O15 H15 106(3) . .
C20B O15 H15 115(3) . .
Dy1 O15 H15 108(3) . .
O15 C20A H20A 109.5 . .
O15 C20A H20B 109.5 . .
H20A C20A H20B 109.5 . .
O15 C20A H20C 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
O15 C20B H20D 109.5 . .
O15 C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
O15 C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C21A O16 Dy2 142.0(4) . .
C21B O16 Dy2 137.3(5) . .
C21A O16 H16A 109.0 . .
Dy2 O16 H16A 109.0 . .
C21B O16 H16B 111.3 . .
Dy2 O16 H16B 111.3 . .
O16 C21A H21A 109.5 . .
O16 C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
O16 C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
O16 C21B H21D 109.5 . .
O16 C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
O16 C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.299(2) .
Dy1 O5 2.333(2) .
Dy1 O10 2.345(2) .
Dy1 O2 2.376(2) .
Dy1 O7 2.384(2) 2_666
Dy1 O14 2.388(2) .
Dy1 O3 2.433(2) 2_666
Dy1 O15 2.434(3) .
Dy2 O1 2.307(2) 2_666
Dy2 O12 2.345(2) .
Dy2 O4 2.355(2) .
Dy2 O9 2.356(2) 2_666
Dy2 O11 2.406(2) 2_666
Dy2 O16 2.417(3) .
Dy2 O2 2.439(2) .
Dy2 O3 2.474(2) 2_666
Fe1 O2 1.990(2) .
Fe1 O1 1.994(2) .
Fe1 O1 2.001(2) 2_666
Fe1 O3 2.007(2) .
Fe1 O8 2.039(2) .
Fe1 O6 2.051(2) .
O1 Fe1 2.001(2) 2_666
O1 Dy2 2.307(2) 2_666
O2 H2 0.81(3) .
O3 C3A 1.435(4) .
O3 Dy1 2.433(2) 2_666
O3 Dy2 2.474(2) 2_666
O3 H3 1.0000 .
C3A H3A 0.9800 .
C3A H3B 0.9800 .
C3A H3C 0.9800 .
O4 C4 1.247(4) .
O5 C4 1.246(4) .
C4 C5 1.529(4) .
C5 C6 1.466(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N1 1.134(5) .
O6 C7 1.273(4) .
O7 C7 1.247(4) .
O7 Dy1 2.384(2) 2_666
C7 C8 1.527(4) .
C8 C9 1.470(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.139(5) .
O8 C10 1.263(4) .
O9 C10 1.249(4) .
O9 Dy2 2.356(2) 2_666
C10 C11 1.534(4) .
C11 C12 1.449(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N3 1.135(5) .
O10 C13 1.255(4) .
O11 C13 1.253(4) .
O11 Dy2 2.406(2) 2_666
C13 C14 1.534(4) .
C14 C15 1.475(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N4 1.133(5) .
O12 C16 1.260(4) .
O13 C16 1.250(4) .
C16 C17 1.531(4) .
C17 C18A 1.452(8) .
C17 C18B 1.533(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 H17C 0.9901 .
C17 H17D 0.9900 .
C18A N5A 1.118(9) .
C18B N5B 1.161(10) .
O14 C19A 1.355(7) .
O14 H14 0.91(3) .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
O15 C20A 1.339(7) .
O15 C20B 1.399(7) .
O15 H15 0.84(3) .
C20A H20A 0.9800 .
C20A H20B 0.9800 .
C20A H20C 0.9800 .
C20B H20D 0.9800 .
C20B H20E 0.9800 .
C20B H20F 0.9800 .
O16 C21A 1.325(7) .
O16 C21B 1.346(8) .
O16 H16A 0.9500 .
O16 H16B 0.9500 .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
O31A C31A 1.414(12) .
O31A H31A 0.8400 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C31A H31D 0.9800 .
O31B C31B 1.393(14) .
O32A C32A 1.406(19) .
O32B C32B 1.395(15) .
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
O2 H2 O13 0.81(3) 1.89(3) 2.666(3) 161(4) .
O3 H3 O33B 1.00 1.66 2.58(4) 151.9 .
O14 H14 O31A 0.91(3) 1.74(3) 2.622(5) 162(4) .
O14 H14 O31B 0.91(3) 1.93(4) 2.800(11) 158(4) .
O15 H15 N4 0.84(3) 2.11(3) 2.919(4) 160(4) 2_556
O16 H16B O32B 0.95 1.80 2.607(14) 140.8 .
O31A H31A O13 0.84 1.83 2.653(5) 164.3 .
