#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:42:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211457.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_7211457
loop_
_publ_author_name
'Muddassir, Mohd.'
'Song, Xiao-Jiao'
'Chen, Ying'
'Cao, Fan'
'Wei, Rong-Min'
'Song, You'
_publ_section_title
;
 Ion-induced diversity in structure and magnetic properties of
 hexacyanometalate--lanthanide bimetallic assemblies
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10541
_journal_paper_doi               10.1039/c3ce41704b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C50 H64 Fe2 Ho2 N20 O14'
_chemical_formula_weight         1610.77
_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
_cell_angle_alpha                94.491(2)
_cell_angle_beta                 111.353(2)
_cell_angle_gamma                101.917(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2315(17)
_cell_length_b                   13.364(2)
_cell_length_c                   13.475(2)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.517
_cell_measurement_theta_min      2.466
_cell_volume                     1655.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11485
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.867
_exptl_absorpt_correction_T_max  0.7248
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0623P)²+1.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                5189
_reflns_number_total             5605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41704b.txt
_cod_data_source_block           3-HoFe
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211457
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
O7 O 0.559(2) 0.7855(16) 0.5125(19) 0.049(6) Uiso 0.242(4) 1 d PD A 1
H7B H 0.5001 0.8114 0.4657 0.059 Uiso 0.242(4) 1 d PR A 1
C25 C 0.523(3) 0.6824(16) 0.483(2) 0.058(7) Uiso 0.242(4) 1 d PD A 1
H25A H 0.5988 0.6617 0.4674 0.087 Uiso 0.242(4) 1 d PR A 1
H25B H 0.5094 0.6501 0.5406 0.087 Uiso 0.242(4) 1 d PR A 1
H25C H 0.4342 0.6613 0.4193 0.087 Uiso 0.242(4) 1 d PR A 1
O8 O 0.5715(16) 0.8182(11) 0.5143(13) 0.073(5) Uiso 0.467(12) 1 d PD B 2
H8B H 0.4960 0.8010 0.4560 0.088 Uiso 0.467(12) 1 d PR B 2
C26 C 0.622(3) 0.9204(16) 0.565(2) 0.108(8) Uiso 0.467(12) 1 d PD B 2
H26A H 0.7126 0.9504 0.5599 0.162 Uiso 0.467(12) 1 d PR B 2
H26B H 0.5526 0.9585 0.5310 0.162 Uiso 0.467(12) 1 d PR B 2
H26C H 0.6360 0.9234 0.6398 0.162 Uiso 0.467(12) 1 d PR B 2
C27 C 0.682(3) 0.996(3) 0.587(3) 0.091(10) Uiso 0.291(12) 1 d PD C 3
H27A H 0.7139 1.0699 0.6091 0.136 Uiso 0.291(12) 1 d PR C 3
H27B H 0.6104 0.9794 0.5144 0.136 Uiso 0.291(12) 1 d PR C 3
H27C H 0.6410 0.9653 0.6346 0.136 Uiso 0.291(12) 1 d PR C 3
O9 O 0.798(3) 0.957(2) 0.599(2) 0.111(9) Uiso 0.291(12) 1 d PD C 3
H9B H 0.8607 0.9688 0.6632 0.133 Uiso 0.291(12) 1 d PR C 3
C1 C 0.1714(6) 0.5380(4) 0.6239(5) 0.0435(13) Uani 1 1 d . . .
H1 H 0.1607 0.4843 0.6625 0.052 Uiso 1 1 calc R . .
C2 C 0.1913(7) 0.5182(6) 0.5319(5) 0.0598(18) Uani 1 1 d . . .
H2 H 0.1985 0.4524 0.5105 0.072 Uiso 1 1 calc R . .
C3 C 0.2009(9) 0.5915(8) 0.4695(6) 0.074(2) Uani 1 1 d . . .
H3 H 0.2072 0.5758 0.4032 0.089 Uiso 1 1 calc R . .
C4 C 0.2011(8) 0.6857(7) 0.5057(6) 0.068(2) Uani 1 1 d . . .
H4 H 0.2114 0.7383 0.4657 0.082 Uiso 1 1 calc R . .
C5 C 0.1865(7) 0.7073(5) 0.6008(5) 0.0517(15) Uani 1 1 d . . .
C6 C 0.1993(7) 0.8168(5) 0.6519(6) 0.0531(16) Uani 1 1 d . . .
C7 C 0.1785(9) 0.8957(7) 0.5903(8) 0.080(2) Uani 1 1 d . . .
H7 H 0.1575 0.8830 0.5166 0.096 Uiso 1 1 calc R . .
C8 C 0.1895(10) 0.9911(8) 0.6399(8) 0.087(3) Uani 1 1 d . . .
H8 H 0.1750 1.0445 0.6001 0.105 Uiso 1 1 calc R . .
C9 C 0.2207(10) 1.0082(6) 0.7451(8) 0.078(2) Uani 1 1 d . . .
H9 H 0.2274 1.0735 0.7792 0.093 Uiso 1 1 calc R . .
C10 C 0.2438(7) 0.9271(5) 0.8054(6) 0.0526(16) Uani 1 1 d . . .
C11 C 0.2911(7) 0.9407(4) 0.9268(6) 0.0498(15) Uani 1 1 d . . .
C12 C 0.3303(8) 1.0353(5) 0.9923(9) 0.076(3) Uani 1 1 d . . .
H12 H 0.3204 1.0948 0.9618 0.091 Uiso 1 1 calc R . .
C13 C 0.3829(9) 1.0416(7) 1.1006(9) 0.086(3) Uani 1 1 d . . .
H13 H 0.4137 1.1054 1.1458 0.103 Uiso 1 1 calc R . .
C14 C 0.3898(8) 0.9548(7) 1.1409(7) 0.072(2) Uani 1 1 d . . .
H14 H 0.4236 0.9571 1.2154 0.087 Uiso 1 1 calc R . .
C15 C 0.3475(8) 0.8623(5) 1.0740(6) 0.0600(18) Uani 1 1 d . . .
H15 H 0.3535 0.8030 1.1054 0.072 Uiso 1 1 calc R . .
C16 C 0.0455(5) 0.4143(4) 0.8228(4) 0.0311(10) Uani 1 1 d . . .
C17 C -0.1963(6) 0.2472(4) 0.7385(4) 0.0361(12) Uani 1 1 d . . .
C18 C -0.0290(6) 0.1223(4) 0.8409(5) 0.0388(12) Uani 1 1 d . . .
C19 C 0.2050(6) 0.2864(4) 0.9290(4) 0.0326(11) Uani 1 1 d . . .
C20 C -0.0361(5) 0.2971(4) 0.9557(4) 0.0280(10) Uani 1 1 d . . .
C21 C 0.0612(6) 0.2447(4) 0.7091(5) 0.0378(12) Uani 1 1 d . . .
C22 C 0.2950(7) 0.5692(5) 1.0639(5) 0.0492(14) Uani 1 1 d . . .
H22 H 0.1993 0.5301 1.0386 0.059 Uiso 1 1 calc R . .
C23 C 0.5339(9) 0.6167(11) 1.2016(9) 0.120(5) Uani 1 1 d . . .
H23A H 0.5397 0.6853 1.1841 0.180 Uiso 1 1 calc R . .
H23B H 0.5884 0.5829 1.1714 0.180 Uiso 1 1 calc R . .
H23C H 0.5732 0.6210 1.2787 0.180 Uiso 1 1 calc R . .
C24 C 0.3366(11) 0.4914(7) 1.2236(7) 0.084(3) Uani 1 1 d . . .
H24A H 0.2386 0.4516 1.1832 0.125 Uiso 1 1 calc R . .
H24B H 0.3413 0.5331 1.2867 0.125 Uiso 1 1 calc R . .
H24C H 0.3986 0.4453 1.2450 0.125 Uiso 1 1 calc R . .
Fe1 Fe 0.00675(7) 0.26817(5) 0.83111(5) 0.02572(16) Uani 1 1 d . . .
Ho1 Ho 0.19103(2) 0.681835(14) 0.848164(16) 0.02588(10) Uani 1 1 d . . .
N1 N 0.1665(5) 0.6305(4) 0.6617(4) 0.0410(10) Uani 1 1 d . . .
N2 N 0.2285(5) 0.8304(4) 0.7548(4) 0.0421(11) Uani 1 1 d . . .
N3 N 0.2990(5) 0.8509(4) 0.9682(4) 0.0432(11) Uani 1 1 d . . .
N4 N 0.0734(5) 0.5006(3) 0.8180(4) 0.0391(10) Uani 1 1 d . . .
N5 N -0.3147(6) 0.2338(5) 0.6846(5) 0.0636(16) Uani 1 1 d . . .
N6 N -0.0509(7) 0.0355(4) 0.8466(6) 0.0659(17) Uani 1 1 d . . .
N7 N 0.3198(6) 0.2964(5) 0.9908(5) 0.0582(14) Uani 1 1 d . . .
N8 N 0.0979(6) 0.2353(5) 0.6395(4) 0.0581(14) Uani 1 1 d . . .
N9 N -0.0610(5) 0.3144(3) 1.0315(4) 0.0386(10) Uani 1 1 d . . .
N10 N 0.3836(6) 0.5576(4) 1.1573(4) 0.0556(13) Uani 1 1 d . . .
O1 O -0.0395(4) 0.7055(3) 0.7481(3) 0.0408(9) Uani 1 1 d . . .
H1B H -0.0456 0.7220 0.6866 0.049 Uiso 1 1 d R . .
H1A H -0.0621 0.7516 0.7817 0.049 Uiso 1 1 d R . .
O2 O 0.4161(4) 0.6823(3) 0.8470(3) 0.0470(10) Uani 1 1 d . . .
H2B H 0.4419 0.7035 0.7978 0.056 Uiso 1 1 d R . .
H2A H 0.4696 0.6567 0.8994 0.056 Uiso 1 1 d R . .
O3 O 0.3286(4) 0.6288(3) 1.0055(3) 0.0486(10) Uani 1 1 d . . .
O4 O 0.5468(5) 0.7364(4) 0.7079(4) 0.0679(13) Uani 1 1 d . . .
H4B H 0.6373 0.7648 0.7572 0.082 Uiso 1 1 d R . .
H4A H 0.5487 0.7748 0.6653 0.082 Uiso 1 1 d R . .
O5 O 0.8340(6) 0.7552(6) 0.5480(4) 0.0859(19) Uani 1 1 d . . .
H5C H 0.7724 0.7953 0.5554 0.103 Uiso 1 1 d R . .
H5B H 0.8592 0.7531 0.4945 0.103 Uiso 1 1 d R . .
O6 O 0.8440(5) 0.8268(3) 0.8482(3) 0.0478(10) Uani 1 1 d . . .
H6A H 0.8716 0.8908 0.8460 0.057 Uiso 1 1 d R . .
H6B H 0.8612 0.8179 0.9130 0.057 Uiso 1 1 d R . .
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'
Ho Ho -0.2175 4.6783 '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
C25 O7 H7B 109.3 . .
C25 O7 H8B 99.0 . .
H7B O7 H8B 11.2 . .
O7 C25 H25A 109.7 . .
O7 C25 H25B 108.7 . .
H25A C25 H25B 109.5 . .
O7 C25 H25C 110.0 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 O8 H7B 109.5 . .
C26 O8 H8B 119.1 . .
H7B O8 H8B 10.4 . .
O8 C26 H26A 109.5 . .
O8 C26 H26B 109.7 . .
H26A C26 H26B 109.5 . .
O8 C26 H26C 109.2 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O8 C26 H27B 117.5 . .
H26A C26 H27B 69.4 . .
H26B C26 H27B 40.7 . .
H26C C26 H27B 130.7 . .
O8 C26 H27C 141.6 . .
H26A C26 H27C 96.7 . .
H26B C26 H27C 86.2 . .
H26C C26 H27C 33.3 . .
H27B C26 H27C 97.6 . .
O9 C27 H26A 35.3 . .
O9 C27 H26B 130.2 . .
H26A C27 H26B 95.9 . .
O9 C27 H26C 90.1 . .
H26A C27 H26C 87.5 . .
H26B C27 H26C 74.5 . .
O9 C27 H27A 109.4 . .
H26A C27 H27A 135.2 . .
H26B C27 H27A 117.3 . .
H26C C27 H27A 128.2 . .
O9 C27 H27B 113.0 . .
H26A C27 H27B 79.8 . .
H26B C27 H27B 35.6 . .
H26C C27 H27B 105.3 . .
H27A C27 H27B 109.5 . .
O9 C27 H27C 105.9 . .
H26A C27 H27C 107.9 . .
H26B C27 H27C 74.4 . .
H26C C27 H27C 20.4 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C27 O9 H26A 36.9 . .
C27 O9 H9B 114.0 . .
H26A O9 H9B 145.7 . .
N1 C1 C2 122.6(6) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 121.6(7) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C4 C3 C2 117.8(7) . .
C4 C3 H3 121.1 . .
C2 C3 H3 121.1 . .
C3 C4 C5 120.8(7) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 N1 121.6(7) . .
C4 C5 C6 123.2(6) . .
N1 C5 C6 115.1(5) . .
N2 C6 C7 122.9(7) . .
N2 C6 C5 115.6(5) . .
C7 C6 C5 121.5(7) . .
C8 C7 C6 118.8(9) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C9 C8 C7 120.0(8) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 119.7(8) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 120.1(7) . .
N2 C10 C11 116.0(5) . .
C9 C10 C11 123.8(7) . .
N3 C11 C12 121.9(7) . .
N3 C11 C10 114.2(5) . .
C12 C11 C10 123.8(7) . .
C13 C12 C11 120.0(8) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 118.3(7) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
C13 C14 C15 120.3(9) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
N3 C15 C14 124.5(8) . .
N3 C15 H15 117.7 . .
C14 C15 H15 117.7 . .
N4 C16 Fe1 177.4(5) . .
N5 C17 Fe1 179.2(6) . .
N6 C18 Fe1 179.7(5) . .
N7 C19 Fe1 176.6(5) . .
N9 C20 Fe1 179.5(5) . .
N8 C21 Fe1 176.8(5) . .
O3 C22 N10 124.9(6) . .
O3 C22 H22 117.6 . .
N10 C22 H22 117.6 . .
N10 C23 H23A 109.5 . .
N10 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N10 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N10 C24 H24A 109.5 . .
N10 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N10 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 Fe1 C19 87.2(2) . .
C20 Fe1 C18 90.4(2) . .
C19 Fe1 C18 88.9(2) . .
C20 Fe1 C16 89.6(2) . .
C19 Fe1 C16 90.2(2) . .
C18 Fe1 C16 179.1(3) . .
C20 Fe1 C21 176.6(2) . .
C19 Fe1 C21 90.0(2) . .
C18 Fe1 C21 91.5(2) . .
C16 Fe1 C21 88.4(2) . .
C20 Fe1 C17 90.1(2) . .
C19 Fe1 C17 176.9(2) . .
C18 Fe1 C17 89.6(2) . .
C16 Fe1 C17 91.3(2) . .
C21 Fe1 C17 92.7(2) . .
O2 Ho1 O3 70.84(14) . .
O2 Ho1 O1 144.81(14) . .
O3 Ho1 O1 144.16(13) . .
O2 Ho1 N4 103.54(15) . .
O3 Ho1 N4 77.60(16) . .
O1 Ho1 N4 86.60(16) . .
O2 Ho1 N9 142.49(16) . 2_567
O3 Ho1 N9 73.76(15) . 2_567
O1 Ho1 N9 71.96(14) . 2_567
N4 Ho1 N9 80.31(15) . 2_567
O2 Ho1 N3 88.88(16) . .
O3 Ho1 N3 80.77(16) . .
O1 Ho1 N3 99.09(16) . .
N4 Ho1 N3 149.73(15) . .
N9 Ho1 N3 73.44(16) 2_567 .
O2 Ho1 N1 70.56(15) . .
O3 Ho1 N1 128.53(15) . .
O1 Ho1 N1 78.49(14) . .
N4 Ho1 N1 79.73(15) . .
N9 Ho1 N1 145.06(16) 2_567 .
N3 Ho1 N1 130.53(15) . .
O2 Ho1 N2 79.59(14) . .
O3 Ho1 N2 135.40(15) . .
O1 Ho1 N2 72.88(14) . .
N4 Ho1 N2 143.11(16) . .
N9 Ho1 N2 119.66(15) 2_567 .
N3 Ho1 N2 65.72(16) . .
N1 Ho1 N2 66.52(16) . .
C1 N1 C5 115.4(5) . .
C1 N1 Ho1 123.4(4) . .
C5 N1 Ho1 119.0(4) . .
C6 N2 C10 118.3(5) . .
C6 N2 Ho1 121.2(4) . .
C10 N2 Ho1 118.3(4) . .
C15 N3 C11 115.0(5) . .
C15 N3 Ho1 123.8(4) . .
C11 N3 Ho1 120.5(4) . .
C16 N4 Ho1 164.5(5) . .
C20 N9 Ho1 161.5(4) . 2_567
C22 N10 C24 122.3(7) . .
C22 N10 C23 120.4(6) . .
C24 N10 C23 117.2(7) . .
Ho1 O1 H1B 111.7 . .
Ho1 O1 H1A 112.6 . .
H1B O1 H1A 108.7 . .
Ho1 O2 H2B 122.3 . .
Ho1 O2 H2A 114.3 . .
H2B O2 H2A 123.4 . .
C22 O3 Ho1 132.5(4) . .
H4B O4 H4A 97.0 . .
H5C O5 H5B 122.5 . .
H6A O6 H6B 110.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C25 1.338(18) .
O7 H7B 0.8501 .
O7 H8B 0.8705 .
C25 H25A 0.9600 .
C25 H25B 0.9601 .
C25 H25C 0.9600 .
O8 C26 1.381(17) .
O8 H7B 0.7658 .
O8 H8B 0.8500 .
C26 H26A 0.9601 .
C26 H26B 0.9600 .
C26 H26C 0.9601 .
C26 H27B 1.0795 .
C26 H27C 1.0031 .
C27 O9 1.353(18) .
C27 H26A 0.8530 .
C27 H26B 1.2308 .
C27 H26C 1.3533 .
C27 H27A 0.9601 .
C27 H27B 0.9600 .
C27 H27C 0.9599 .
O9 H26A 0.8215 .
O9 H9B 0.8500 .
C1 N1 1.317(7) .
C1 C2 1.343(8) .
C1 H1 0.9300 .
C2 C3 1.352(11) .
C2 H2 0.9300 .
C3 C4 1.313(12) .
C3 H3 0.9300 .
C4 C5 1.360(10) .
C4 H4 0.9300 .
C5 N1 1.391(8) .
C5 C6 1.526(10) .
C6 N2 1.297(8) .
C6 C7 1.395(9) .
C7 C8 1.356(13) .
C7 H7 0.9300 .
C8 C9 1.323(13) .
C8 H8 0.9300 .
C9 C10 1.413(9) .
C9 H9 0.9300 .
C10 N2 1.363(8) .
C10 C11 1.512(10) .
C11 N3 1.367(8) .
C11 C12 1.377(9) .
C12 C13 1.347(14) .
C12 H12 0.9300 .
C13 C14 1.323(14) .
C13 H13 0.9300 .
C14 C15 1.360(10) .
C14 H14 0.9300 .
C15 N3 1.312(9) .
C15 H15 0.9300 .
C16 N4 1.142(7) .
C16 Fe1 1.932(5) .
C17 N5 1.130(8) .
C17 Fe1 1.941(6) .
C18 N6 1.149(7) .
C18 Fe1 1.932(5) .
C19 N7 1.138(7) .
C19 Fe1 1.927(5) .
C20 N9 1.157(7) .
C20 Fe1 1.915(5) .
C21 N8 1.138(7) .
C21 Fe1 1.941(5) .
C22 O3 1.247(7) .
C22 N10 1.299(8) .
C22 H22 0.9300 .
C23 N10 1.450(11) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 N10 1.440(9) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
Ho1 O2 2.307(4) .
Ho1 O3 2.335(4) .
Ho1 O1 2.354(4) .
Ho1 N4 2.402(4) .
Ho1 N9 2.447(4) 2_567
Ho1 N3 2.457(5) .
Ho1 N1 2.460(5) .
Ho1 N2 2.470(4) .
N9 Ho1 2.447(4) 2_567
O1 H1B 0.8572 .
O1 H1A 0.8543 .
O2 H2B 0.8459 .
O2 H2A 0.8643 .
O4 H4B 0.8999 .
O4 H4A 0.8017 .
O5 H5C 0.9333 .
O5 H5B 0.8499 .
O6 H6A 0.8500 .
O6 H6B 0.8499 .
