#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:50:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180237 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/23/7112369.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_7112369
loop_
_publ_author_name
'Xiang, Hua'
'Mereacre, Valeriu'
'Lan, Yanhua'
'Lu, Tong-Bu'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Direct observation of the role of lanthanides in stabilizing a
 ferromagnetic spin orientation in a weak Fe(III)-Fe(III) antiferromagnet.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7385
_journal_page_last               7387
_journal_paper_doi               10.1039/c3cc42416b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C38.5 H35 Fe2 N6 O28 Y2, 6(C2 H3 N)'
_chemical_formula_sum            'C50.5 H53 Fe2 N12 O28 Y2'
_chemical_formula_weight         1565.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.793(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7679(16)
_cell_length_b                   19.980(3)
_cell_length_c                   15.372(2)
_cell_measurement_reflns_used    5278
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.35
_cell_volume                     3237.4(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22568
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6616
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0399
_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)+(0.0498P)²+1.6040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                4724
_reflns_number_total             6616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42416b.txt
_cod_data_source_block           fe2y2
_cod_original_cell_volume        3237.3(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7112369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Y1 Y 0.53037(3) 0.385512(16) 0.64586(2) 0.02969(11) Uani 1 1 d . . .
Fe1 Fe 0.35569(4) 0.48114(2) 0.47255(3) 0.02489(12) Uani 1 1 d . . .
O1 O 0.53181(19) 0.43573(11) 0.50467(15) 0.0266(5) Uani 1 1 d D . .
H1 H 0.551(3) 0.4103(16) 0.462(2) 0.032 Uiso 1 1 d D . .
O2 O 0.20775(18) 0.53217(11) 0.49450(14) 0.0275(5) Uani 1 1 d . . .
C1 C 0.1742(3) 0.51715(16) 0.5707(2) 0.0270(7) Uani 1 1 d . . .
C2 C 0.2467(3) 0.46851(16) 0.6256(2) 0.0267(7) Uani 1 1 d . . .
O3 O 0.34767(19) 0.44431(11) 0.59432(14) 0.0273(5) Uani 1 1 d . . .
C3 C 0.2122(3) 0.44851(18) 0.7034(2) 0.0340(8) Uani 1 1 d . . .
H3A H 0.2616 0.4161 0.7404 0.041 Uiso 1 1 calc R . .
C4 C 0.1041(3) 0.4759(2) 0.7278(3) 0.0426(9) Uani 1 1 d . . .
H4A H 0.0793 0.4610 0.7803 0.051 Uiso 1 1 calc R . .
C5 C 0.0350(3) 0.5237(2) 0.6766(3) 0.0443(10) Uani 1 1 d . . .
H5A H -0.0377 0.5420 0.6940 0.053 Uiso 1 1 calc R . .
C6 C 0.0695(3) 0.54662(18) 0.5980(2) 0.0338(8) Uani 1 1 d . . .
C7 C -0.0036(3) 0.5974(2) 0.5485(3) 0.0432(10) Uani 1 1 d . . .
H7A H -0.0749 0.6135 0.5697 0.052 Uiso 1 1 calc R . .
N1 N 0.0186(3) 0.62362(16) 0.4772(2) 0.0438(8) Uani 1 1 d D B .
H11 H 0.083(3) 0.6094(19) 0.455(3) 0.053 Uiso 1 1 d D . .
C8 C -0.0604(4) 0.6782(2) 0.4275(3) 0.0651(14) Uani 1 1 d D . .
H8A H -0.0352 0.6857 0.3699 0.078 Uiso 0.69 1 calc PR A 1
H8B H -0.1509 0.6649 0.4154 0.078 Uiso 0.69 1 calc PR A 1
H8C H -0.0375 0.6819 0.3685 0.078 Uiso 0.31 1 calc PR A 2
H8D H -0.1501 0.6635 0.4172 0.078 Uiso 0.31 1 calc PR A 2
C9A C -0.0434(15) 0.7406(6) 0.4801(12) 0.034(3) Uani 0.69 1 d PD B 1
C10A C 0.0324(17) 0.7935(10) 0.481(2) 0.067(5) Uani 0.69 1 d PD B 1
H10A H 0.0934 0.7981 0.4446 0.080 Uiso 0.69 1 calc PR B 1
C11A C 0.011(2) 0.8395(10) 0.5404(14) 0.057(4) Uani 0.69 1 d PD B 1
H11A H 0.0571 0.8798 0.5558 0.069 Uiso 0.69 1 calc PR B 1
C12A C -0.083(2) 0.8187(14) 0.5722(14) 0.073(4) Uani 0.69 1 d PD B 1
H12A H -0.1251 0.8437 0.6099 0.087 Uiso 0.69 1 calc PR B 1
O4A O -0.1141(5) 0.7514(2) 0.5416(3) 0.0511(12) Uani 0.69 1 d PD B 1
C9B C -0.054(3) 0.7461(15) 0.466(3) 0.034(3) Uani 0.31 1 d PD B 2
C10B C -0.147(2) 0.7697(8) 0.5045(11) 0.0511(12) Uani 0.31 1 d PD B 2
H10B H -0.2349 0.7613 0.4854 0.061 Uiso 0.31 1 calc PR B 2
C11B C -0.092(5) 0.808(3) 0.575(3) 0.073(4) Uani 0.31 1 d PD B 2
H11B H -0.1230 0.8154 0.6278 0.087 Uiso 0.31 1 calc PR B 2
C12B C 0.011(5) 0.831(2) 0.557(4) 0.057(4) Uani 0.31 1 d PD B 2
H12B H 0.0533 0.8708 0.5790 0.069 Uiso 0.31 1 calc PR B 2
O4B O 0.049(3) 0.7846(17) 0.495(3) 0.067(5) Uani 0.31 1 d PD B 2
O5 O 0.3744(2) 0.50944(10) 0.34939(15) 0.0285(5) Uani 1 1 d . . .
C13 C 0.3405(3) 0.46118(17) 0.2893(2) 0.0304(8) Uani 1 1 d . . .
C14 C 0.2861(3) 0.40351(17) 0.3197(2) 0.0328(8) Uani 1 1 d . . .
O6 O 0.2795(2) 0.40256(10) 0.40612(15) 0.0290(5) Uani 1 1 d . . .
C15 C 0.2423(4) 0.3530(2) 0.2609(3) 0.0470(10) Uani 1 1 d . . .
H15A H 0.2041 0.3146 0.2806 0.056 Uiso 1 1 calc R . .
C16 C 0.2537(5) 0.3580(2) 0.1716(3) 0.0638(13) Uani 1 1 d . . .
H16A H 0.2208 0.3234 0.1310 0.077 Uiso 1 1 calc R . .
C17 C 0.3117(4) 0.4123(2) 0.1424(3) 0.0584(12) Uani 1 1 d . . .
H17A H 0.3211 0.4144 0.0824 0.070 Uiso 1 1 calc R . .
C18 C 0.3574(3) 0.46486(19) 0.2012(2) 0.0391(9) Uani 1 1 d . . .
C19 C 0.4289(4) 0.5177(2) 0.1717(2) 0.0427(9) Uani 1 1 d . . .
H19A H 0.4359 0.5163 0.1111 0.051 Uiso 1 1 calc R . .
O7 O 0.4825(2) 0.56474(12) 0.21622(16) 0.0389(6) Uani 1 1 d . . .
N3 N 0.4465(3) 0.26670(15) 0.7231(2) 0.0480(8) Uani 1 1 d . . .
O8 O 0.3756(2) 0.31826(12) 0.70744(17) 0.0415(6) Uani 1 1 d . . .
O9 O 0.5557(2) 0.27310(12) 0.7040(2) 0.0541(8) Uani 1 1 d . . .
O10 O 0.4127(3) 0.21556(14) 0.7541(2) 0.0683(9) Uani 1 1 d . . .
N4 N 0.7923(3) 0.3509(2) 0.7008(3) 0.0669(12) Uani 1 1 d . . .
O11 O 0.7313(3) 0.37493(15) 0.7551(2) 0.0573(8) Uani 1 1 d . . .
O12 O 0.7342(3) 0.34558(14) 0.6210(2) 0.0559(8) Uani 1 1 d . . .
O13 O 0.9028(3) 0.3339(2) 0.7255(3) 0.1103(16) Uani 1 1 d . . .
O14 O 0.4278(3) 0.31341(13) 0.5290(2) 0.0488(7) Uani 1 1 d D . .
H141 H 0.459(6) 0.271(2) 0.536(5) 0.073 Uiso 0.75 1 d PD C 1
H142 H 0.381(4) 0.327(2) 0.480(2) 0.073 Uiso 1 1 d D . .
C20B C 0.4230(16) 0.2488(8) 0.4971(11) 0.048(4) Uiso 0.25 1 d P D 2
H20A H 0.3585 0.2457 0.4421 0.072 Uiso 0.25 1 calc PR D 2
H20B H 0.4011 0.2181 0.5414 0.072 Uiso 0.25 1 calc PR D 2
H20C H 0.5059 0.2364 0.4850 0.072 Uiso 0.25 1 calc PR D 2
N21 N 0.6069(3) 0.3494(2) 0.3787(3) 0.0625(10) Uani 1 1 d D . .
C21 C 0.6346(4) 0.2967(2) 0.3628(3) 0.0530(11) Uani 1 1 d D . .
C22 C 0.6703(5) 0.2276(2) 0.3452(4) 0.0838(17) Uani 1 1 d D . .
H22A H 0.7185 0.2277 0.2976 0.126 Uiso 1 1 calc R . .
H22B H 0.5935 0.2005 0.3271 0.126 Uiso 1 1 calc R . .
H22C H 0.7227 0.2087 0.3993 0.126 Uiso 1 1 calc R . .
N22 N 0.1961(6) 0.0059(3) 0.5607(3) 0.0981(17) Uani 1 1 d . . .
C23 C 0.1957(5) 0.0489(3) 0.6083(3) 0.0729(15) Uani 1 1 d . . .
C24 C 0.1916(5) 0.1028(2) 0.6728(3) 0.0789(16) Uani 1 1 d . . .
H24A H 0.1210 0.1331 0.6495 0.118 Uiso 1 1 calc R . .
H24B H 0.2715 0.1279 0.6829 0.118 Uiso 1 1 calc R . .
H24C H 0.1795 0.0834 0.7291 0.118 Uiso 1 1 calc R . .
N23A N 0.4477(10) 0.1790(4) 0.4912(8) 0.178(5) Uani 0.75 1 d PDU E 1
C25A C 0.4371(9) 0.1259(4) 0.4720(6) 0.107(3) Uani 0.75 1 d PDU E 1
C26A C 0.4320(9) 0.0583(4) 0.4283(6) 0.109(3) Uani 0.75 1 d PDU E 1
H26A H 0.3919 0.0625 0.3653 0.163 Uiso 0.75 1 calc PR E 1
H26B H 0.3824 0.0276 0.4574 0.163 Uiso 0.75 1 calc PR E 1
H26C H 0.5183 0.0409 0.4338 0.163 Uiso 0.75 1 calc PR E 1
N23B N 0.500(7) 0.057(4) 0.588(4) 0.37(3) Uiso 0.25 1 d PDU F 2
C25B C 0.515(7) 0.083(4) 0.526(4) 0.30(3) Uiso 0.25 1 d PDU F 2
C26B C 0.569(3) 0.1044(14) 0.4483(19) 0.109(9) Uiso 0.25 1 d PDU F 2
H26D H 0.6219 0.1443 0.4638 0.164 Uiso 0.25 1 calc PR F 2
H26E H 0.4998 0.1146 0.3979 0.164 Uiso 0.25 1 calc PR F 2
H26F H 0.6210 0.0680 0.4319 0.164 Uiso 0.25 1 calc PR F 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'
Y Y -2.7962 3.5667 '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
O3 Y1 O5 83.69(7) . 3_666
O3 Y1 O7 83.75(8) . 3_666
O5 Y1 O7 72.55(8) 3_666 3_666
O3 Y1 O14 79.45(9) . .
O5 Y1 O14 134.37(9) 3_666 .
O7 Y1 O14 145.32(9) 3_666 .
O3 Y1 O1 68.62(7) . .
O5 Y1 O1 64.32(8) 3_666 .
O7 Y1 O1 130.34(8) 3_666 .
O14 Y1 O1 70.06(9) . .
O3 Y1 O9 129.07(8) . .
O5 Y1 O9 144.22(9) 3_666 .
O7 Y1 O9 94.71(10) 3_666 .
O14 Y1 O9 73.55(10) . .
O1 Y1 O9 134.81(9) . .
O3 Y1 O12 148.34(9) . .
O5 Y1 O12 83.98(9) 3_666 .
O7 Y1 O12 119.77(10) 3_666 .
O14 Y1 O12 88.70(11) . .
O1 Y1 O12 79.75(9) . .
O9 Y1 O12 73.50(9) . .
O3 Y1 O11 148.58(10) . .
O5 Y1 O11 74.71(8) 3_666 .
O7 Y1 O11 68.27(10) 3_666 .
O14 Y1 O11 131.89(11) . .
O1 Y1 O11 119.14(9) . .
O9 Y1 O11 69.52(9) . .
O12 Y1 O11 52.06(11) . .
O3 Y1 O8 79.20(8) . .
O5 Y1 O8 143.46(8) 3_666 .
O7 Y1 O8 73.66(8) 3_666 .
O14 Y1 O8 73.51(9) . .
O1 Y1 O8 134.74(8) . .
O9 Y1 O8 52.19(8) . .
O12 Y1 O8 125.50(8) . .
O11 Y1 O8 105.02(9) . .
O6 Fe1 O2 103.66(9) . .
O6 Fe1 O5 81.23(9) . .
O2 Fe1 O5 104.66(9) . .
O6 Fe1 O3 95.62(9) . .
O2 Fe1 O3 80.91(9) . .
O5 Fe1 O3 174.09(9) . .
O6 Fe1 O1 155.66(9) . 3_666
O2 Fe1 O1 91.24(9) . 3_666
O5 Fe1 O1 76.37(9) . 3_666
O3 Fe1 O1 105.79(9) . 3_666
O6 Fe1 O1 92.22(9) . .
O2 Fe1 O1 156.40(9) . .
O5 Fe1 O1 94.82(9) . .
O3 Fe1 O1 80.25(8) . .
O1 Fe1 O1 80.40(9) 3_666 .
O6 Fe1 Y1 93.55(7) . .
O2 Fe1 Y1 118.56(7) . .
O5 Fe1 Y1 136.37(6) . .
O3 Fe1 Y1 38.48(6) . .
O1 Fe1 Y1 96.07(6) 3_666 .
O1 Fe1 Y1 41.82(6) . .
Fe1 O1 Fe1 99.60(9) 3_666 .
Fe1 O1 Y1 107.38(10) 3_666 .
Fe1 O1 Y1 102.99(9) . .
Fe1 O1 H1 112(2) 3_666 .
Fe1 O1 H1 114(2) . .
Y1 O1 H1 119(2) . .
C1 O2 Fe1 114.05(19) . .
O2 C1 C6 123.1(3) . .
O2 C1 C2 117.7(3) . .
C6 C1 C2 119.1(3) . .
O3 C2 C3 125.3(3) . .
O3 C2 C1 114.6(3) . .
C3 C2 C1 120.1(3) . .
C2 O3 Fe1 112.59(19) . .
C2 O3 Y1 138.59(19) . .
Fe1 O3 Y1 108.04(9) . .
C2 C3 C4 120.2(3) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C5 C4 C3 120.4(4) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 120.9(3) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C7 C6 C1 122.1(3) . .
C7 C6 C5 118.7(3) . .
C1 C6 C5 119.1(3) . .
N1 C7 C6 125.2(3) . .
N1 C7 H7A 117.4 . .
C6 C7 H7A 117.4 . .
C7 N1 C8 123.4(4) . .
C7 N1 H11 120(3) . .
C8 N1 H11 117(3) . .
C9A C8 N1 110.0(7) . .
C9B C8 N1 119.3(19) . .
C9A C8 H8A 109.7 . .
N1 C8 H8A 109.7 . .
C9A C8 H8B 109.7 . .
N1 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C9B C8 H8C 107.5 . .
N1 C8 H8C 107.5 . .
C9B C8 H8D 107.5 . .
N1 C8 H8D 107.5 . .
H8C C8 H8D 107.0 . .
C10A C9A O4A 107.4(9) . .
C10A C9A C8 133.0(16) . .
O4A C9A C8 119.7(13) . .
C9A C10A C11A 111.0(16) . .
C9A C10A H10A 124.5 . .
C11A C10A H10A 124.5 . .
C12A C11A C10A 107.2(17) . .
C12A C11A H11A 126.4 . .
C10A C11A H11A 126.4 . .
C11A C12A O4A 109.2(18) . .
C11A C12A H12A 125.4 . .
O4A C12A H12A 125.4 . .
C9A O4A C12A 104.5(10) . .
C10B C9B O4B 106.9(13) . .
C10B C9B C8 121(3) . .
O4B C9B C8 129(2) . .
C9B C10B C11B 108(2) . .
C9B C10B H10B 126.1 . .
C11B C10B H10B 126.1 . .
C12B C11B C10B 106(3) . .
C12B C11B H11B 126.9 . .
C10B C11B H11B 126.9 . .
C11B C12B O4B 107(4) . .
C11B C12B H12B 126.7 . .
O4B C12B H12B 126.7 . .
C9B O4B C12B 105(2) . .
C13 O5 Fe1 112.35(19) . .
C13 O5 Y1 136.8(2) . 3_666
Fe1 O5 Y1 110.45(10) . 3_666
O5 C13 C18 124.0(3) . .
O5 C13 C14 115.7(3) . .
C18 C13 C14 120.3(3) . .
O6 C14 C15 124.0(3) . .
O6 C14 C13 116.5(3) . .
C15 C14 C13 119.4(3) . .
C14 O6 Fe1 113.74(19) . .
C14 C15 C16 120.3(4) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C17 C16 C15 120.7(4) . .
C17 C16 H16A 119.6 . .
C15 C16 H16A 119.6 . .
C16 C17 C18 120.2(4) . .
C16 C17 H17A 119.9 . .
C18 C17 H17A 119.9 . .
C13 C18 C17 118.8(3) . .
C13 C18 C19 121.8(3) . .
C17 C18 C19 119.1(3) . .
O7 C19 C18 127.3(4) . .
O7 C19 H19A 116.3 . .
C18 C19 H19A 116.3 . .
C19 O7 Y1 135.1(2) . 3_666
O10 N3 O9 122.6(3) . .
O10 N3 O8 122.5(3) . .
O9 N3 O8 114.9(3) . .
N3 O8 Y1 94.94(19) . .
N3 O9 Y1 97.97(19) . .
O13 N4 O11 120.4(5) . .
O13 N4 O12 122.5(5) . .
O11 N4 O12 117.1(3) . .
N4 O11 Y1 94.9(3) . .
N4 O12 Y1 95.9(2) . .
C20B O14 Y1 144.1(7) . .
Y1 O14 H141 112(5) . .
C20B O14 H142 91(3) . .
Y1 O14 H142 124(3) . .
H141 O14 H142 123(6) . .
O14 C20B H20A 109.5 . .
O14 C20B H20B 109.5 . .
H20A C20B H20B 109.5 . .
O14 C20B H20C 109.5 . .
H20A C20B H20C 109.5 . .
H20B C20B H20C 109.5 . .
N21 C21 C22 178.0(5) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N22 C23 C24 177.2(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N23A C25A C26A 167.8(13) . .
N23B C25B C26B 163(8) . .
C25B C26B H26D 109.5 . .
C25B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C25B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O3 2.289(2) .
Y1 O5 2.331(2) 3_666
Y1 O7 2.371(3) 3_666
Y1 O14 2.389(3) .
Y1 O1 2.394(2) .
Y1 O9 2.412(2) .
Y1 O12 2.438(3) .
Y1 O11 2.462(3) .
Y1 O8 2.475(2) .
Fe1 O6 1.959(2) .
Fe1 O2 1.978(2) .
Fe1 O5 2.025(2) .
Fe1 O3 2.029(2) .
Fe1 O1 2.044(2) 3_666
Fe1 O1 2.069(2) .
O1 Fe1 2.044(2) 3_666
O1 H1 0.89(3) .
O2 C1 1.329(4) .
C1 C6 1.410(4) .
C1 C2 1.413(5) .
C2 O3 1.364(4) .
C2 C3 1.381(5) .
C3 C4 1.405(5) .
C3 H3A 0.9500 .
C4 C5 1.359(6) .
C4 H4A 0.9500 .
C5 C6 1.411(5) .
C5 H5A 0.9500 .
C6 C7 1.408(5) .
C7 N1 1.280(5) .
C7 H7A 0.9500 .
N1 C8 1.494(5) .
N1 H11 0.88(3) .
C8 C9A 1.477(8) .
C8 C9B 1.478(15) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 H8C 0.9900 .
C8 H8D 0.9900 .
C9A C10A 1.33(2) .
C9A O4A 1.347(18) .
C10A C11A 1.349(18) .
C10A H10A 0.9500 .
C11A C12A 1.278(9) .
C11A H11A 0.9500 .
C12A O4A 1.44(2) .
C12A H12A 0.9500 .
C9B C10B 1.34(3) .
C9B O4B 1.35(3) .
C10B C11B 1.36(3) .
C10B H10B 0.9500 .
C11B C12B 1.282(16) .
C11B H11B 0.9500 .
C12B O4B 1.44(3) .
C12B H12B 0.9500 .
O5 C13 1.334(4) .
O5 Y1 2.331(2) 3_666
C13 C18 1.404(5) .
C13 C14 1.414(5) .
C14 O6 1.346(4) .
C14 C15 1.372(5) .
C15 C16 1.406(5) .
C15 H15A 0.9500 .
C16 C17 1.372(6) .
C16 H16A 0.9500 .
C17 C18 1.408(5) .
C17 H17A 0.9500 .
C18 C19 1.433(5) .
C19 O7 1.234(4) .
C19 H19A 0.9500 .
O7 Y1 2.371(3) 3_666
N3 O10 1.214(4) .
N3 O9 1.275(4) .
N3 O8 1.276(4) .
N4 O13 1.221(4) .
N4 O11 1.259(5) .
N4 O12 1.262(5) .
O14 C20B 1.379(17) .
O14 H141 0.92(4) .
O14 H142 0.86(3) .
C20B H141 0.78(7) .
C20B H20A 0.9800 .
C20B H20B 0.9800 .
C20B H20C 0.9800 .
N21 C21 1.134(5) .
C21 C22 1.473(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
N22 C23 1.130(6) .
C23 C24 1.471(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
N23A C25A 1.101(9) .
C25A C26A 1.504(10) .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
N23B C25B 1.125(18) .
C25B C26B 1.499(18) .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
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
O1 H1 N21 0.89(3) 1.95(3) 2.832(4) 173(3)
N1 H11 O2 0.88(3) 2.06(4) 2.709(4) 131(3)
O14 H141 N23A 0.92(4) 1.95(5) 2.765(8) 147(6)
O14 H142 O6 0.86(3) 2.06(4) 2.839(4) 150(5)
