#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:55:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180363 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203286.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_7203286
loop_
_publ_author_name
'Jiang, Guoqing'
'Li, Yizhi'
'Hua, Weijie'
'Song, You'
'Bai, Junfeng'
'Li, Shuhua'
'Scheer, Manfred'
'You, Xiaozeng'
_publ_section_title
;
 A supramolecular assembly of {Fe10} molecular wheels with tubular
 structures
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              384
_journal_paper_doi               10.1039/b600875e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety
'(C100 Fe10 O50), H2O, 3(H4 O2), 1.5(H4 O2), 1.5(H4 O2), 1.5(H4 O2), 1.5(H4 O2)'
_chemical_formula_sum            'C300 H426 Fe30 O168'
_chemical_formula_weight         8395.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   51.227(3)
_cell_length_b                   51.227(3)
_cell_length_c                   12.8243(8)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.93
_cell_measurement_theta_min      2.30
_cell_volume                     29145(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53483
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   muti-scan
_exptl_absorpt_process_details   '(sadabs; bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             13050
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     782
_refine_ls_number_reflns         12715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²+1.95P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                8639
_reflns_number_total             12715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600875e.txt
_cod_data_source_block           fe10
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7203286
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.380100(12) 0.105326(12) 0.63255(4) 0.03474(12) Uani 1 1 d . . .
Fe2 Fe 0.424607(12) 0.160887(12) 0.75244(4) 0.03642(13) Uani 1 1 d . . .
Fe3 Fe 0.432699(12) 0.218504(12) 0.84655(5) 0.03863(13) Uani 1 1 d . . .
Fe4 Fe 0.402442(12) 0.255930(12) 0.86833(5) 0.03836(13) Uani 1 1 d . . .
Fe5 Fe 0.347985(12) 0.260755(11) 0.80520(4) 0.03491(12) Uani 1 1 d . . .
C1 C 0.28746(10) -0.01475(11) 0.7589(4) 0.0558(12) Uani 1 1 d . . .
C2 C 0.29362(10) 0.00798(10) 0.8309(3) 0.0473(10) Uani 1 1 d . . .
H2 H 0.3135 0.0226 0.8449 0.057 Uiso 1 1 calc R . .
C3 C 0.27004(9) 0.00878(9) 0.8818(3) 0.0413(9) Uani 1 1 d . . .
H3 H 0.2741 0.0239 0.9300 0.050 Uiso 1 1 calc R . .
C4 C 0.24054(9) -0.01307(9) 0.8605(3) 0.0440(10) Uani 1 1 d . . .
H4 H 0.2248 -0.0125 0.8944 0.053 Uiso 1 1 calc R . .
C5 C 0.23439(11) -0.03572(11) 0.7889(3) 0.0574(12) Uani 1 1 d . . .
H5 H 0.2145 -0.0504 0.7749 0.069 Uiso 1 1 calc R . .
C6 C 0.25802(9) -0.03647(9) 0.7379(3) 0.0457(10) Uani 1 1 d . . .
H6 H 0.2540 -0.0516 0.6897 0.055 Uiso 1 1 calc R . .
C7 C 0.48671(11) 0.18145(10) 0.4446(3) 0.0569(12) Uani 1 1 d . . .
C8 C 0.50971(11) 0.21090(11) 0.4255(4) 0.0602(13) Uani 1 1 d . . .
H8 H 0.5282 0.2183 0.4586 0.072 Uiso 1 1 calc R . .
C9 C 0.50496(11) 0.22912(11) 0.3572(4) 0.0554(11) Uani 1 1 d . . .
H9 H 0.5204 0.2487 0.3444 0.066 Uiso 1 1 calc R . .
C10 C 0.47729(11) 0.21821(11) 0.3077(4) 0.0657(13) Uani 1 1 d . . .
H10 H 0.4741 0.2305 0.2621 0.079 Uiso 1 1 calc R . .
C11 C 0.45438(10) 0.18879(10) 0.3269(4) 0.0618(14) Uani 1 1 d . . .
H11 H 0.4359 0.1814 0.2934 0.074 Uiso 1 1 calc R . .
C12 C 0.45885(11) 0.17051(11) 0.3954(4) 0.0652(14) Uani 1 1 d . . .
H12 H 0.4434 0.1510 0.4086 0.078 Uiso 1 1 calc R . .
C13 C 0.50148(9) 0.15476(9) 1.0976(3) 0.0468(10) Uani 1 1 d . . .
C14 C 0.50639(11) 0.16559(11) 1.1990(4) 0.0631(13) Uani 1 1 d . . .
H14 H 0.4990 0.1780 1.2206 0.076 Uiso 1 1 calc R . .
C15 C 0.52229(13) 0.15809(12) 1.2681(5) 0.0723(15) Uani 1 1 d . . .
H15 H 0.5253 0.1652 1.3363 0.087 Uiso 1 1 calc R . .
C16 C 0.53382(11) 0.13996(12) 1.2360(4) 0.0681(15) Uani 1 1 d . . .
H16 H 0.5448 0.1352 1.2821 0.082 Uiso 1 1 calc R . .
C17 C 0.52874(12) 0.12894(13) 1.1343(5) 0.0699(14) Uani 1 1 d . . .
H17 H 0.5362 0.1165 1.1127 0.084 Uiso 1 1 calc R . .
C18 C 0.51277(10) 0.13633(11) 1.0656(3) 0.0618(14) Uani 1 1 d . . .
H18 H 0.5095 0.1290 0.9976 0.074 Uiso 1 1 calc R . .
C19 C 0.54988(11) 0.33227(10) 0.7734(4) 0.0639(14) Uani 1 1 d . . .
C20 C 0.55871(10) 0.36060(10) 0.7984(4) 0.0583(12) Uani 1 1 d . . .
H20 H 0.5451 0.3642 0.8347 0.070 Uiso 1 1 d R . .
C21 C 0.58702(9) 0.38538(9) 0.7792(3) 0.0432(10) Uani 1 1 d . . .
H21 H 0.5924 0.4046 0.8032 0.052 Uiso 1 1 calc R . .
C22 C 0.60673(10) 0.37979(10) 0.7219(4) 0.0539(11) Uani 1 1 d . . .
H22 H 0.6258 0.3956 0.7048 0.065 Uiso 1 1 calc R . .
C23 C 0.59802(14) 0.35053(12) 0.6899(4) 0.0743(16) Uani 1 1 d . . .
H23 H 0.6112 0.3468 0.6516 0.089 Uiso 1 1 calc R . .
C24 C 0.56968(12) 0.32705(11) 0.7155(4) 0.0692(15) Uani 1 1 d . . .
H24 H 0.5639 0.3076 0.6935 0.083 Uiso 1 1 calc R . .
C25 C 0.38183(9) 0.26309(8) 1.2343(3) 0.0364(8) Uani 1 1 d . . .
C26 C 0.35479(9) 0.23793(9) 1.2061(3) 0.0444(9) Uani 1 1 d . . .
H26 H 0.3421 0.2397 1.1585 0.053 Uiso 1 1 calc R . .
C27 C 0.34669(10) 0.20988(9) 1.2497(3) 0.0519(11) Uani 1 1 d . . .
H27 H 0.3285 0.1930 1.2313 0.062 Uiso 1 1 calc R . .
C28 C 0.36572(10) 0.20721(10) 1.3203(3) 0.0571(12) Uani 1 1 d . . .
H28 H 0.3604 0.1885 1.3491 0.068 Uiso 1 1 calc R . .
C29 C 0.39277(9) 0.23250(9) 1.3480(3) 0.0439(10) Uani 1 1 d . . .
H29 H 0.4055 0.2307 1.3954 0.053 Uiso 1 1 calc R . .
C30 C 0.40084(10) 0.26038(9) 1.3054(3) 0.0500(11) Uani 1 1 d . . .
H30 H 0.4189 0.2773 1.3244 0.060 Uiso 1 1 calc R . .
C31 C 0.33777(8) 0.00903(8) 0.6883(3) 0.0366(8) Uani 1 1 d . . .
H31A H 0.3496 0.0024 0.6491 0.044 Uiso 1 1 calc R . .
H31B H 0.3459 0.0135 0.7585 0.044 Uiso 1 1 calc R . .
C32 C 0.34264(10) 0.03829(9) 0.6395(3) 0.0462(10) Uani 1 1 d . . .
C33 C 0.47081(9) 0.12956(10) 0.5390(3) 0.0511(11) Uani 1 1 d . . .
H33A H 0.4812 0.1213 0.5782 0.061 Uiso 1 1 calc R . .
H33B H 0.4622 0.1177 0.4763 0.061 Uiso 1 1 calc R . .
C34 C 0.44572(9) 0.13118(9) 0.6081(3) 0.0439(9) Uani 1 1 d . . .
C35 C 0.47528(9) 0.18250(9) 1.0496(3) 0.0431(9) Uani 1 1 d . . .
H35A H 0.4934 0.2019 1.0594 0.052 Uiso 1 1 calc R . .
H35B H 0.4630 0.1779 1.1121 0.052 Uiso 1 1 calc R . .
C36 C 0.45772(9) 0.18379(10) 0.9558(4) 0.0512(11) Uani 1 1 d . . .
C37 C 0.49789(8) 0.31501(8) 0.8506(3) 0.0394(9) Uani 1 1 d . . .
H37A H 0.4954 0.3291 0.8073 0.047 Uiso 1 1 calc R . .
H37B H 0.5038 0.3235 0.9200 0.047 Uiso 1 1 calc R . .
C38 C 0.46899(10) 0.28518(9) 0.8549(4) 0.0492(10) Uani 1 1 d . . .
C39 C 0.37621(9) 0.29648(9) 1.1204(3) 0.0415(9) Uani 1 1 d . . .
H39A H 0.3841 0.3180 1.1158 0.050 Uiso 1 1 calc R . .
H39B H 0.3553 0.2873 1.1416 0.050 Uiso 1 1 calc R . .
C40 C 0.37763(9) 0.28401(9) 1.0058(3) 0.0437(9) Uani 1 1 d . . .
C41 C 0.32437(9) 0.09138(10) 0.7640(3) 0.0531(11) Uani 1 1 d . . .
H41A H 0.3123 0.0703 0.7804 0.080 Uiso 1 1 calc R . .
H41B H 0.3119 0.1005 0.7643 0.080 Uiso 1 1 calc R . .
H41C H 0.3401 0.1011 0.8150 0.080 Uiso 1 1 calc R . .
C42 C 0.40733(10) 0.10027(9) 0.8259(3) 0.0551(11) Uani 1 1 d . . .
H42A H 0.3941 0.0894 0.8826 0.083 Uiso 1 1 calc R . .
H42B H 0.4272 0.1135 0.8524 0.083 Uiso 1 1 calc R . .
H42C H 0.4080 0.0863 0.7775 0.083 Uiso 1 1 calc R . .
C43 C 0.40583(9) 0.16753(9) 0.5404(3) 0.0464(10) Uani 1 1 d . . .
H43A H 0.4127 0.1594 0.4867 0.070 Uiso 1 1 calc R . .
H43B H 0.4217 0.1874 0.5582 0.070 Uiso 1 1 calc R . .
H43C H 0.3886 0.1685 0.5158 0.070 Uiso 1 1 calc R . .
C44 C 0.38257(9) 0.15893(10) 0.9194(3) 0.0446(10) Uani 1 1 d . . .
H44A H 0.3942 0.1624 0.9819 0.067 Uiso 1 1 calc R . .
H44B H 0.3723 0.1378 0.9027 0.067 Uiso 1 1 calc R . .
H44C H 0.3681 0.1653 0.9298 0.067 Uiso 1 1 calc R . .
C45 C 0.47757(9) 0.22197(9) 0.6849(3) 0.0490(11) Uani 1 1 d . . .
H45B H 0.4885 0.2117 0.6982 0.059 Uiso 1 1 d R . .
H45C H 0.4881 0.2418 0.7150 0.059 Uiso 1 1 d R . .
H45A H 0.4757 0.2236 0.6110 0.059 Uiso 1 1 d R . .
C46 C 0.42063(9) 0.23423(9) 1.0649(3) 0.0482(10) Uani 1 1 d . . .
H46A H 0.4311 0.2554 1.0808 0.072 Uiso 1 1 calc R . .
H46B H 0.4336 0.2261 1.0789 0.072 Uiso 1 1 calc R . .
H46C H 0.4029 0.2241 1.1074 0.072 Uiso 1 1 calc R . .
C47 C 0.39887(9) 0.22714(8) 0.6607(3) 0.0402(9) Uani 1 1 d . . .
H47A H 0.4038 0.2134 0.6271 0.060 Uiso 1 1 calc R . .
H47B H 0.4070 0.2455 0.6210 0.060 Uiso 1 1 calc R . .
H47C H 0.3774 0.2181 0.6650 0.060 Uiso 1 1 calc R . .
C48 C 0.34100(9) 0.20538(9) 0.9331(4) 0.0528(11) Uani 1 1 d . . .
H48A H 0.3411 0.1880 0.9055 0.079 Uiso 1 1 calc R . .
H48B H 0.3207 0.2015 0.9358 0.079 Uiso 1 1 calc R . .
H48C H 0.3494 0.2095 1.0021 0.079 Uiso 1 1 calc R . .
C49 C 0.40858(10) 0.29975(10) 0.6902(3) 0.0506(10) Uani 1 1 d . . .
H49A H 0.4285 0.3134 0.7156 0.076 Uiso 1 1 calc R . .
H49B H 0.3989 0.3109 0.6705 0.076 Uiso 1 1 calc R . .
H49C H 0.4099 0.2891 0.6307 0.076 Uiso 1 1 calc R . .
C50 C 0.29209(10) 0.24360(10) 0.9295(3) 0.0512(11) Uani 1 1 d . . .
H50A H 0.2762 0.2475 0.9104 0.077 Uiso 1 1 calc R . .
H50B H 0.3074 0.2606 0.9670 0.077 Uiso 1 1 calc R . .
H50C H 0.2841 0.2260 0.9729 0.077 Uiso 1 1 calc R . .
O1 O 0.30797(6) -0.01536(6) 0.6941(2) 0.0369(6) Uani 1 1 d . . .
O2 O 0.31998(5) 0.03585(5) 0.59010(18) 0.0300(5) Uani 1 1 d . . .
O3 O 0.36727(5) 0.06104(5) 0.66242(19) 0.0338(5) Uani 1 1 d . . .
O4 O 0.49226(7) 0.16372(7) 0.5130(2) 0.0584(8) Uani 1 1 d . . .
O5 O 0.45359(5) 0.15275(5) 0.6692(2) 0.0352(6) Uani 1 1 d . . .
O6 O 0.42073(5) 0.11032(5) 0.5831(2) 0.0350(6) Uani 1 1 d . . .
O7 O 0.48352(6) 0.15879(6) 1.0315(2) 0.0549(8) Uani 1 1 d . . .
O8 O 0.45522(6) 0.20761(6) 0.9552(2) 0.0408(6) Uani 1 1 d . . .
O9 O 0.44980(6) 0.16460(6) 0.8836(2) 0.0414(6) Uani 1 1 d . . .
O10 O 0.52071(6) 0.30912(6) 0.8062(2) 0.0477(7) Uani 1 1 d . . .
O11 O 0.44732(5) 0.28897(5) 0.8698(2) 0.0391(6) Uani 1 1 d . . .
O12 O 0.46982(6) 0.26146(5) 0.8503(2) 0.0398(6) Uani 1 1 d . . .
O13 O 0.39251(6) 0.29089(6) 1.1993(2) 0.0408(6) Uani 1 1 d . . .
O14 O 0.35876(5) 0.28202(6) 0.9457(2) 0.0383(6) Uani 1 1 d . . .
O15 O 0.39755(5) 0.27666(5) 0.99510(19) 0.0331(5) Uani 1 1 d . . .
O16 O 0.33815(5) 0.09487(5) 0.65812(17) 0.0283(5) Uani 1 1 d . . .
O17 O 0.39660(5) 0.11725(5) 0.77499(18) 0.0311(5) Uani 1 1 d . . .
O18 O 0.39797(5) 0.14948(5) 0.62630(18) 0.0296(5) Uani 1 1 d . . .
O19 O 0.40196(6) 0.17545(6) 0.8366(2) 0.0391(6) Uani 1 1 d . . .
O20 O 0.44810(6) 0.20525(6) 0.7318(2) 0.0431(6) Uani 1 1 d . . .
O21 O 0.41194(5) 0.22979(5) 0.95368(19) 0.0340(5) Uani 1 1 d . . .
O22 O 0.41111(5) 0.23355(5) 0.7607(2) 0.0362(6) Uani 1 1 d . . .
O23 O 0.35920(5) 0.23168(5) 0.86506(19) 0.0337(5) Uani 1 1 d . . .
O24 O 0.39113(5) 0.27825(5) 0.7720(2) 0.0355(6) Uani 1 1 d . . .
O25 O 0.30480(6) 0.23874(5) 0.83760(19) 0.0355(6) Uani 1 1 d . . .
O26 O 0.6667 0.3333 0.5474(4) 0.0571(13) Uani 1 3 d S . .
H26D H 0.6510 0.3180 0.5692 0.069 Uiso 0.33 1 d PR . .
H26B H 0.6691 0.3363 0.4820 0.069 Uiso 0.33 1 d PR . .
O27 O 0.6667 0.3333 0.7766(7) 0.054(3) Uani 0.50 3 d SP . .
H27A H 0.6659 0.3179 0.7553 0.065 Uiso 0.17 1 calc PR . .
H27D H 0.6824 0.3489 0.7987 0.065 Uiso 0.17 1 d PR . .
O28 O 0.56529(15) 0.23349(14) 0.6197(5) 0.0605(16) Uani 0.50 1 d P . .
H28D H 0.5480 0.2181 0.6282 0.073 Uiso 0.50 1 d PR . .
H28B H 0.5742 0.2304 0.5694 0.073 Uiso 0.50 1 d PR . .
O29 O 0.61786(14) 0.34635(15) 0.3473(5) 0.0559(16) Uani 0.50 1 d P . .
H29B H 0.6319 0.3607 0.3131 0.067 Uiso 0.50 1 d PR . .
H29C H 0.6113 0.3300 0.3131 0.067 Uiso 0.50 1 d PR . .
O30 O 0.55210(15) 0.29468(14) 0.5013(5) 0.0651(17) Uani 0.50 1 d P . .
H30D H 0.5672 0.3065 0.4642 0.078 Uiso 0.50 1 d PR . .
H30A H 0.5360 0.2891 0.4666 0.078 Uiso 0.50 1 d PR . .
O31 O 0.54691(12) 0.29141(12) 0.1854(4) 0.0453(13) Uani 0.50 1 d P . .
H31D H 0.5481 0.2923 0.2516 0.054 Uiso 0.50 1 d PR . .
H31C H 0.5599 0.2873 0.1612 0.054 Uiso 0.50 1 d PR . .
O32 O 0.33927(11) 0.17968(11) 0.5490(4) 0.0407(12) Uani 0.50 1 d P . .
H32D H 0.3564 0.1889 0.5191 0.049 Uiso 0.50 1 d PR . .
H32C H 0.3414 0.1749 0.6106 0.049 Uiso 0.50 1 d PR . .
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'
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'
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
O25 Fe1 O16 76.52(10) 13_556 . ?
O25 Fe1 O18 99.81(10) 13_556 . ?
O16 Fe1 O18 97.85(9) . . ?
O25 Fe1 O17 175.82(10) 13_556 . ?
O16 Fe1 O17 99.82(9) . . ?
O18 Fe1 O17 78.56(9) . . ?
O25 Fe1 O3 90.74(10) 13_556 . ?
O16 Fe1 O3 88.03(9) . . ?
O18 Fe1 O3 168.86(9) . . ?
O17 Fe1 O3 91.15(9) . . ?
O25 Fe1 O6 94.03(10) 13_556 . ?
O16 Fe1 O6 169.06(9) . . ?
O18 Fe1 O6 89.11(9) . . ?
O17 Fe1 O6 89.81(10) . . ?
O3 Fe1 O6 86.58(9) . . ?
O17 Fe2 O19 96.61(10) . . ?
O17 Fe2 O20 172.69(10) . . ?
O19 Fe2 O20 77.04(10) . . ?
O17 Fe2 O18 77.64(9) . . ?
O19 Fe2 O18 96.19(10) . . ?
O20 Fe2 O18 99.25(10) . . ?
O17 Fe2 O5 92.07(9) . . ?
O19 Fe2 O5 170.78(10) . . ?
O20 Fe2 O5 94.48(10) . . ?
O18 Fe2 O5 88.67(10) . . ?
O17 Fe2 O9 92.95(10) . . ?
O19 Fe2 O9 88.76(10) . . ?
O20 Fe2 O9 90.56(11) . . ?
O18 Fe2 O9 169.78(9) . . ?
O5 Fe2 O9 87.70(10) . . ?
O20 Fe3 O22 96.81(11) . . ?
O20 Fe3 O19 78.29(11) . . ?
O22 Fe3 O19 96.36(10) . . ?
O20 Fe3 O21 172.57(10) . . ?
O22 Fe3 O21 77.68(10) . . ?
O19 Fe3 O21 97.22(10) . . ?
O20 Fe3 O8 92.14(11) . . ?
O22 Fe3 O8 170.33(10) . . ?
O19 Fe3 O8 89.02(10) . . ?
O21 Fe3 O8 93.71(10) . . ?
O20 Fe3 O12 94.10(11) . . ?
O22 Fe3 O12 89.67(10) . . ?
O19 Fe3 O12 170.77(10) . . ?
O21 Fe3 O12 90.88(10) . . ?
O8 Fe3 O12 86.03(10) . . ?
O23 Fe4 O24 77.39(10) . . ?
O23 Fe4 O21 99.75(10) . . ?
O24 Fe4 O21 173.58(10) . . ?
O23 Fe4 O22 97.47(10) . . ?
O24 Fe4 O22 96.65(10) . . ?
O21 Fe4 O22 77.93(10) . . ?
O23 Fe4 O15 87.22(10) . . ?
O24 Fe4 O15 92.86(10) . . ?
O21 Fe4 O15 92.74(10) . . ?
O22 Fe4 O15 170.12(10) . . ?
O23 Fe4 O11 168.73(10) . . ?
O24 Fe4 O11 93.45(10) . . ?
O21 Fe4 O11 90.00(10) . . ?
O22 Fe4 O11 90.04(10) . . ?
O15 Fe4 O11 86.68(10) . . ?
O25 Fe5 O24 173.28(10) . . ?
O25 Fe5 O16 75.48(9) . 13_556 ?
O24 Fe5 O16 101.93(10) . 13_556 ?
O25 Fe5 O23 98.75(10) . . ?
O24 Fe5 O23 75.35(10) . . ?
O16 Fe5 O23 98.21(9) 13_556 . ?
O25 Fe5 O14 92.66(10) . . ?
O24 Fe5 O14 90.31(10) . . ?
O16 Fe5 O14 167.44(9) 13_556 . ?
O23 Fe5 O14 87.51(10) . . ?
O25 Fe5 O2 93.68(10) . 13_556 ?
O24 Fe5 O2 92.41(9) . 13_556 ?
O16 Fe5 O2 88.02(9) 13_556 13_556 ?
O23 Fe5 O2 167.15(9) . 13_556 ?
O14 Fe5 O2 88.67(10) . 13_556 ?
O1 C1 C6 114.2(4) . . ?
O1 C1 C2 124.9(4) . . ?
C6 C1 C2 120.1(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.0(5) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O4 C7 C8 118.6(4) . . ?
O4 C7 C12 121.7(4) . . ?
C8 C7 C12 119.7(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
O7 C13 C14 122.2(4) . . ?
O7 C13 C18 117.8(4) . . ?
C14 C13 C18 119.6(5) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 117.3(5) . . ?
C20 C19 O10 118.7(5) . . ?
C24 C19 O10 124.0(4) . . ?
C19 C20 C21 125.9(5) . . ?
C19 C20 H20 117.4 . . ?
C21 C20 H20 116.6 . . ?
C22 C21 C20 116.0(4) . . ?
C22 C21 H21 122.0 . . ?
C20 C21 H21 122.0 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
O13 C25 C26 126.5(3) . . ?
O13 C25 C30 113.4(3) . . ?
C26 C25 C30 120.1(3) . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 119.9(4) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
O1 C31 C32 117.7(3) . . ?
O1 C31 H31A 107.9 . . ?
C32 C31 H31A 107.9 . . ?
O1 C31 H31B 107.9 . . ?
C32 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
O3 C32 O2 130.8(3) . . ?
O3 C32 C31 114.3(3) . . ?
O2 C32 C31 114.5(3) . . ?
O4 C33 C34 101.1(3) . . ?
O4 C33 H33A 111.5 . . ?
C34 C33 H33A 111.5 . . ?
O4 C33 H33B 111.5 . . ?
C34 C33 H33B 111.5 . . ?
H33A C33 H33B 109.4 . . ?
O6 C34 O5 131.9(3) . . ?
O6 C34 C33 109.0(3) . . ?
O5 C34 C33 118.9(3) . . ?
O7 C35 C36 109.1(3) . . ?
O7 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O7 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O9 C36 O8 126.0(4) . . ?
O9 C36 C35 120.9(4) . . ?
O8 C36 C35 112.7(4) . . ?
O10 C37 C38 106.7(3) . . ?
O10 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O10 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
O11 C38 O12 129.6(3) . . ?
O11 C38 C37 110.6(3) . . ?
O12 C38 C37 119.7(3) . . ?
O13 C39 C40 114.7(3) . . ?
O13 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
O13 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
O14 C40 O15 130.0(4) . . ?
O14 C40 C39 115.1(3) . . ?
O15 C40 C39 114.9(3) . . ?
O16 C41 H41A 109.5 . . ?
O16 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O16 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O17 C42 H42A 109.5 . . ?
O17 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O17 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O18 C43 H43A 109.5 . . ?
O18 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O18 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O19 C44 H44A 109.5 . . ?
O19 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O19 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O20 C45 H45B 109.0 . . ?
O20 C45 H45C 109.3 . . ?
H45B C45 H45C 109.5 . . ?
O20 C45 H45A 110.1 . . ?
H45B C45 H45A 109.5 . . ?
H45C C45 H45A 109.5 . . ?
O21 C46 H46A 109.5 . . ?
O21 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O21 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O22 C47 H47A 109.5 . . ?
O22 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O22 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O23 C48 H48A 109.5 . . ?
O23 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O23 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O24 C49 H49A 109.5 . . ?
O24 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O24 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O25 C50 H50A 109.5 . . ?
O25 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O25 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C1 O1 C31 121.4(2) . . ?
C32 O2 Fe5 122.90(18) . 13_556 ?
C32 O3 Fe1 126.92(19) . . ?
C7 O4 C33 127.2(2) . . ?
C34 O5 Fe2 124.50(19) . . ?
C34 O6 Fe1 125.01(19) . . ?
C13 O7 C35 121.5(2) . . ?
C36 O8 Fe3 126.6(2) . . ?
C36 O9 Fe2 127.67(19) . . ?
C19 O10 C37 123.8(2) . . ?
C38 O11 Fe4 126.20(19) . . ?
C38 O12 Fe3 125.5(2) . . ?
C25 O13 C39 119.16(19) . . ?
C40 O14 Fe5 127.3(2) . . ?
C40 O15 Fe4 125.16(18) . . ?
C41 O16 Fe1 124.69(17) . . ?
C41 O16 Fe5 128.39(16) . 13_556 ?
Fe1 O16 Fe5 100.55(10) . 13_556 ?
C42 O17 Fe1 118.60(18) . . ?
C42 O17 Fe2 118.72(16) . . ?
Fe1 O17 Fe2 99.79(10) . . ?
C43 O18 Fe1 128.38(18) . . ?
C43 O18 Fe2 121.81(17) . . ?
Fe1 O18 Fe2 99.17(9) . . ?
C44 O19 Fe3 123.48(18) . . ?
C44 O19 Fe2 123.56(16) . . ?
Fe3 O19 Fe2 99.54(12) . . ?
C45 O20 Fe3 126.50(17) . . ?
C45 O20 Fe2 126.15(15) . . ?
Fe3 O20 Fe2 100.34(12) . . ?
C46 O21 Fe4 126.13(18) . . ?
C46 O21 Fe3 123.17(18) . . ?
Fe4 O21 Fe3 99.40(11) . . ?
C47 O22 Fe3 134.22(16) . . ?
C47 O22 Fe4 124.95(16) . . ?
Fe3 O22 Fe4 99.71(11) . . ?
C48 O23 Fe4 124.96(19) . . ?
C48 O23 Fe5 128.32(18) . . ?
Fe4 O23 Fe5 101.22(10) . . ?
C49 O24 Fe4 130.24(18) . . ?
C49 O24 Fe5 128.53(18) . . ?
Fe4 O24 Fe5 100.97(11) . . ?
C50 O25 Fe1 126.94(18) . 13_556 ?
C50 O25 Fe5 123.83(17) . . ?
Fe1 O25 Fe5 102.54(11) 13_556 . ?
H26D O26 H26B 118.6 . . ?
O27 O27 H27A 109.5 16_656 . ?
O27 O27 H27D 70.5 16_656 . ?
H27A O27 H27D 125.6 . . ?
H28D O28 H28B 109.4 . . ?
H29B O29 H29C 109.5 . . ?
H30D O30 H30A 109.5 . . ?
H31D O31 H31C 109.5 . . ?
H32D O32 H32C 109.5 . . ?
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
Fe1 O25 1.934(2) 13_556 ?
Fe1 O16 1.965(2) . ?
Fe1 O18 1.972(2) . ?
Fe1 O17 1.977(2) . ?
Fe1 O3 2.058(2) . ?
Fe1 O6 2.066(2) . ?
Fe2 O17 1.983(2) . ?
Fe2 O19 1.983(3) . ?
Fe2 O20 1.987(3) . ?
Fe2 O18 2.006(2) . ?
Fe2 O5 2.034(2) . ?
Fe2 O9 2.070(3) . ?
Fe3 O20 1.945(3) . ?
Fe3 O22 1.970(2) . ?
Fe3 O19 1.972(2) . ?
Fe3 O21 1.992(2) . ?
Fe3 O8 2.056(2) . ?
Fe3 O12 2.068(2) . ?
Fe4 O23 1.923(2) . ?
Fe4 O24 1.957(2) . ?
Fe4 O21 1.970(2) . ?
Fe4 O22 1.982(3) . ?
Fe4 O15 2.025(2) . ?
Fe4 O11 2.064(2) . ?
Fe5 O25 1.960(2) . ?
Fe5 O24 1.972(2) . ?
Fe5 O16 1.985(2) 13_556 ?
Fe5 O23 1.998(2) . ?
Fe5 O14 2.034(3) . ?
Fe5 O2 2.074(2) 13_556 ?
C1 O1 1.352(5) . ?
C1 C6 1.381(6) . ?
C1 C2 1.393(6) . ?
C2 C3 1.392(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O4 1.390(5) . ?
C7 C8 1.396(6) . ?
C7 C12 1.396(7) . ?
C8 C9 1.387(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O7 1.341(4) . ?
C13 C14 1.386(7) . ?
C13 C18 1.393(7) . ?
C14 C15 1.382(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.325(7) . ?
C19 C24 1.387(7) . ?
C19 O10 1.430(5) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O13 1.323(3) . ?
C25 C26 1.387(6) . ?
C25 C30 1.391(6) . ?
C26 C27 1.398(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O1 1.411(4) . ?
C31 C32 1.525(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O3 1.252(4) . ?
C32 O2 1.272(4) . ?
C33 O4 1.568(4) . ?
C33 C34 1.597(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O6 1.231(4) . ?
C34 O5 1.246(4) . ?
C35 O7 1.490(4) . ?
C35 C36 1.523(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O9 1.261(5) . ?
C36 O8 1.289(4) . ?
C37 O10 1.461(3) . ?
C37 C38 1.506(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O11 1.234(4) . ?
C38 O12 1.238(4) . ?
C39 O13 1.429(4) . ?
C39 C40 1.618(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O14 1.200(4) . ?
C40 O15 1.259(4) . ?
C41 O16 1.499(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O17 1.401(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O18 1.363(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O19 1.410(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O20 1.443(4) . ?
C45 H45B 0.9599 . ?
C45 H45C 0.9600 . ?
C45 H45A 0.9600 . ?
C46 O21 1.478(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O22 1.393(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O23 1.480(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 O24 1.459(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 O25 1.427(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O2 Fe5 2.074(2) 13_556 ?
O16 Fe5 1.985(2) 13_556 ?
O25 Fe1 1.934(2) 13_556 ?
O26 H26D 0.8438 . ?
O26 H26B 0.8502 . ?
O27 O27 1.455(19) 16_656 ?
O27 H27A 0.8200 . ?
O27 H27D 0.8501 . ?
O28 H28D 0.8500 . ?
O28 H28B 0.8503 . ?
O29 H29B 0.8499 . ?
O29 H29C 0.8498 . ?
O30 H30D 0.8499 . ?
O30 H30A 0.8501 . ?
O31 H31D 0.8500 . ?
O31 H31C 0.8501 . ?
O32 H32D 0.8499 . ?
O32 H32C 0.8502 . ?
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
O28 H28B O31 0.85 1.80 2.622(8) 163.6 18_545
O29 H29C O29 0.85 2.19 2.914(6) 143.4 18_545
O29 H29B O29 0.85 2.19 2.914(6) 143.2 17
O32 H32C O32 0.85 2.43 3.232(11) 158.6 13_556
