#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314458.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_4314458
loop_
_publ_author_name
'Ayuk M. Ako'
'Valeriu Mereacre'
'Yanhua Lan'
'Wolfgang Wernsdorfer'
'Rodolphe Clérac'
'Christopher E. Anson'
'Annie K. Powell'
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       powell@aoc.uni-karlsruhe.de
_publ_contact_author_phone       '+49 721 608 2135'
_publ_section_title
;
 An Undecanuclear FeIII Single-Molecule Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1
_journal_page_last               3
_journal_paper_doi               10.1021/ic901747w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C72 H135 Fe11 N3 O37, Cl, 5(C2 H3 N)'
_chemical_formula_sum            'C82 H150 Cl Fe11 N8 O37'
_chemical_formula_weight         2489.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   15.5135(5)
_cell_length_b                   15.5135(5)
_cell_length_c                   51.3543(17)
_cell_measurement_reflns_used    22603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.19
_cell_volume                     10703.5(6)
_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    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            46327
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5188
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0459
_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)+(0.0767P)²+7.4302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                6227
_reflns_number_total             7314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901747w_si_001.cif
_cod_data_source_block           a248s2
_cod_database_code               4314458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
Fe1 Fe 0.6667 0.3333 0.369051(14) 0.01556(17) Uani 1 3 d S . .
Fe2 Fe 0.6667 0.3333 0.313497(15) 0.02118(19) Uani 1 3 d S . .
Fe3 Fe 0.75929(4) 0.55370(4) 0.324619(9) 0.02250(14) Uani 1 1 d . . .
Fe4 Fe 0.55246(3) 0.43789(3) 0.359057(9) 0.01942(13) Uani 1 1 d . . .
Fe5 Fe 0.57274(4) 0.37740(4) 0.421011(9) 0.02126(14) Uani 1 1 d . . .
O1 O 0.65950(16) 0.42972(16) 0.34061(4) 0.0196(5) Uani 1 1 d . . .
O2 O 0.56767(16) 0.35673(16) 0.38556(4) 0.0176(4) Uani 1 1 d . . .
O3 O 0.6667 0.3333 0.42499(7) 0.0200(8) Uani 1 3 d S . .
O4 O 0.7740(2) 0.65308(19) 0.35144(5) 0.0332(6) Uani 1 1 d . . .
O5 O 0.65424(18) 0.56521(18) 0.38015(5) 0.0275(5) Uani 1 1 d . . .
C1 C 0.7312(3) 0.6428(3) 0.37324(7) 0.0262(7) Uani 1 1 d . . .
C2 C 0.7788(3) 0.7326(3) 0.39137(7) 0.0322(8) Uani 1 1 d . . .
C3 C 0.7956(4) 0.8256(3) 0.37643(9) 0.0516(12) Uani 1 1 d . . .
H3A H 0.7327 0.8167 0.3708 0.077 Uiso 1 1 calc R . .
H3B H 0.8370 0.8354 0.3615 0.077 Uiso 1 1 calc R . .
H3C H 0.8277 0.8827 0.3876 0.077 Uiso 1 1 calc R . .
C4 C 0.7111(3) 0.7154(3) 0.41477(8) 0.0371(9) Uani 1 1 d . . .
H4A H 0.6492 0.7083 0.4089 0.056 Uiso 1 1 calc R . .
H4B H 0.7429 0.7712 0.4264 0.056 Uiso 1 1 calc R . .
H4C H 0.6988 0.6560 0.4237 0.056 Uiso 1 1 calc R . .
C5 C 0.8791(3) 0.7455(3) 0.40071(9) 0.0413(10) Uani 1 1 d . . .
H5A H 0.8675 0.6869 0.4100 0.062 Uiso 1 1 calc R . .
H5B H 0.9111 0.8022 0.4120 0.062 Uiso 1 1 calc R . .
H5C H 0.9209 0.7553 0.3859 0.062 Uiso 1 1 calc R . .
O6 O 0.44739(18) 0.44832(18) 0.38017(4) 0.0241(5) Uani 1 1 d . . .
O7 O 0.47995(19) 0.4260(2) 0.42127(4) 0.0281(6) Uani 1 1 d . . .
C6 C 0.4337(2) 0.4465(2) 0.40415(6) 0.0220(7) Uani 1 1 d . . .
C7 C 0.3545(3) 0.4690(3) 0.41452(6) 0.0246(7) Uani 1 1 d . . .
C8 C 0.3113(3) 0.5010(4) 0.39235(8) 0.0397(10) Uani 1 1 d . . .
H8A H 0.3631 0.5608 0.3846 0.060 Uiso 1 1 calc R . .
H8B H 0.2605 0.5130 0.3991 0.060 Uiso 1 1 calc R . .
H8C H 0.2830 0.4492 0.3795 0.060 Uiso 1 1 calc R . .
C9 C 0.2728(3) 0.3735(3) 0.42750(8) 0.0340(8) Uani 1 1 d . . .
H9A H 0.3013 0.3546 0.4414 0.051 Uiso 1 1 calc R . .
H9B H 0.2441 0.3209 0.4149 0.051 Uiso 1 1 calc R . .
H9C H 0.2220 0.3853 0.4343 0.051 Uiso 1 1 calc R . .
C10 C 0.4047(3) 0.5519(3) 0.43522(7) 0.0311(8) Uani 1 1 d . . .
H10A H 0.4556 0.6116 0.4271 0.047 Uiso 1 1 calc R . .
H10B H 0.4339 0.5310 0.4485 0.047 Uiso 1 1 calc R . .
H10C H 0.3557 0.5647 0.4429 0.047 Uiso 1 1 calc R . .
O8 O 0.6661(2) 0.5923(2) 0.30584(5) 0.0350(6) Uani 1 1 d . A .
O9 O 0.54100(19) 0.53320(19) 0.33443(5) 0.0290(5) Uani 1 1 d . A .
C11 C 0.5890(3) 0.5861(3) 0.31534(7) 0.0319(8) Uani 1 1 d . . .
C12A C 0.5549(7) 0.6609(7) 0.30651(18) 0.032(2) Uiso 0.50 1 d P A 1
C13A C 0.6421(7) 0.7508(7) 0.29245(19) 0.043(2) Uiso 0.50 1 d P A 1
H13A H 0.6621 0.7276 0.2776 0.065 Uiso 0.50 1 calc PR A 1
H13B H 0.6973 0.7840 0.3042 0.065 Uiso 0.50 1 calc PR A 1
H13C H 0.6208 0.7963 0.2869 0.065 Uiso 0.50 1 calc PR A 1
C14A C 0.4709(8) 0.6040(8) 0.28709(19) 0.052(2) Uiso 0.50 1 d P A 1
H14A H 0.4947 0.5813 0.2729 0.078 Uiso 0.50 1 calc PR A 1
H14B H 0.4481 0.6471 0.2805 0.078 Uiso 0.50 1 calc PR A 1
H14C H 0.4169 0.5479 0.2956 0.078 Uiso 0.50 1 calc PR A 1
C15A C 0.5250(10) 0.7016(10) 0.3295(2) 0.074(3) Uiso 0.50 1 d P A 1
H15A H 0.5809 0.7365 0.3410 0.111 Uiso 0.50 1 calc PR A 1
H15B H 0.4714 0.6476 0.3387 0.111 Uiso 0.50 1 calc PR A 1
H15C H 0.5037 0.7464 0.3234 0.111 Uiso 0.50 1 calc PR A 1
C12B C 0.5434(7) 0.6368(8) 0.2993(2) 0.037(2) Uiso 0.50 1 d P A 2
C13B C 0.5406(8) 0.6131(8) 0.2696(2) 0.059(3) Uiso 0.50 1 d P A 2
H13D H 0.6067 0.6335 0.2637 0.089 Uiso 0.50 1 calc PR A 2
H13E H 0.5147 0.6485 0.2601 0.089 Uiso 0.50 1 calc PR A 2
H13F H 0.4986 0.5429 0.2669 0.089 Uiso 0.50 1 calc PR A 2
C14B C 0.4382(8) 0.6038(9) 0.3079(2) 0.059(3) Uiso 0.50 1 d P A 2
H14D H 0.4118 0.6367 0.2975 0.088 Uiso 0.50 1 calc PR A 2
H14E H 0.4384 0.6208 0.3259 0.088 Uiso 0.50 1 calc PR A 2
H14F H 0.3977 0.5331 0.3058 0.088 Uiso 0.50 1 calc PR A 2
C15B C 0.6131(8) 0.7496(7) 0.3029(2) 0.049(2) Uiso 0.50 1 d P A 2
H15D H 0.6791 0.7672 0.2975 0.074 Uiso 0.50 1 calc PR A 2
H15E H 0.6140 0.7668 0.3209 0.074 Uiso 0.50 1 calc PR A 2
H15F H 0.5895 0.7850 0.2925 0.074 Uiso 0.50 1 calc PR A 2
O10 O 0.62651(19) 0.4609(2) 0.45237(5) 0.0307(6) Uani 1 1 d . . .
O11 O 0.78669(19) 0.53299(18) 0.44111(5) 0.0292(6) Uani 1 1 d . . .
C16 C 0.7187(3) 0.5206(3) 0.45648(6) 0.0252(7) Uani 1 1 d . . .
C17 C 0.7473(3) 0.5786(3) 0.48237(7) 0.0295(8) Uani 1 1 d . . .
C18 C 0.7713(3) 0.5164(3) 0.50096(7) 0.0369(9) Uani 1 1 d . . .
H18A H 0.8260 0.5109 0.4941 0.055 Uiso 1 1 calc R . .
H18B H 0.7141 0.4512 0.5027 0.055 Uiso 1 1 calc R . .
H18C H 0.7890 0.5481 0.5177 0.055 Uiso 1 1 calc R . .
C19 C 0.6588(3) 0.5879(4) 0.49278(8) 0.0469(11) Uani 1 1 d . . .
H19A H 0.6445 0.6268 0.4809 0.070 Uiso 1 1 calc R . .
H19B H 0.6756 0.6199 0.5095 0.070 Uiso 1 1 calc R . .
H19C H 0.6014 0.5228 0.4945 0.070 Uiso 1 1 calc R . .
C20 C 0.8386(3) 0.6809(3) 0.47855(8) 0.0418(10) Uani 1 1 d . . .
H20A H 0.8924 0.6736 0.4719 0.063 Uiso 1 1 calc R . .
H20B H 0.8575 0.7153 0.4949 0.063 Uiso 1 1 calc R . .
H20C H 0.8234 0.7184 0.4664 0.063 Uiso 1 1 calc R . .
N1 N 0.8716(2) 0.6546(3) 0.29698(6) 0.0360(8) Uani 1 1 d . . .
H1 H 0.873(3) 0.714(4) 0.2975(9) 0.043 Uiso 1 1 d . . .
C21 C 0.8443(3) 0.6050(3) 0.27127(8) 0.0396(10) Uani 1 1 d . . .
H21A H 0.9014 0.6352 0.2597 0.047 Uiso 1 1 calc R . .
H21B H 0.7917 0.6131 0.2635 0.047 Uiso 1 1 calc R . .
C22 C 0.8092(3) 0.4953(3) 0.27462(7) 0.0397(10) Uani 1 1 d . . .
H22A H 0.7791 0.4596 0.2586 0.048 Uiso 1 1 calc R . .
H22B H 0.8650 0.4861 0.2789 0.048 Uiso 1 1 calc R . .
O12 O 0.73861(18) 0.45908(19) 0.29503(4) 0.0263(5) Uani 1 1 d . . .
C23 C 0.9721(3) 0.6727(4) 0.30554(9) 0.0451(11) Uani 1 1 d . . .
H23A H 0.9900 0.6307 0.2956 0.054 Uiso 1 1 calc R . .
H23B H 1.0221 0.7416 0.3024 0.054 Uiso 1 1 calc R . .
C24 C 0.9684(3) 0.6496(3) 0.33399(8) 0.0339(9) Uani 1 1 d . . .
H24A H 1.0270 0.6462 0.3389 0.041 Uiso 1 1 calc R . .
H24B H 0.9671 0.7016 0.3442 0.041 Uiso 1 1 calc R . .
O13 O 0.88071(17) 0.55627(18) 0.33895(4) 0.0251(5) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
O2 Fe1 O2 102.35(7) 3_665 . ?
O2 Fe1 O2 102.35(7) 3_665 2_655 ?
O2 Fe1 O2 102.35(7) . 2_655 ?
O2 Fe1 O1 81.04(8) 3_665 3_665 ?
O2 Fe1 O1 159.29(9) . 3_665 ?
O2 Fe1 O1 96.75(9) 2_655 3_665 ?
O2 Fe1 O1 159.29(9) 3_665 2_655 ?
O2 Fe1 O1 96.75(9) . 2_655 ?
O2 Fe1 O1 81.04(8) 2_655 2_655 ?
O1 Fe1 O1 78.27(9) 3_665 2_655 ?
O2 Fe1 O1 96.75(9) 3_665 . ?
O2 Fe1 O1 81.04(8) . . ?
O2 Fe1 O1 159.28(9) 2_655 . ?
O1 Fe1 O1 78.26(9) 3_665 . ?
O1 Fe1 O1 78.26(9) 2_655 . ?
O12 Fe2 O12 98.19(9) 2_655 3_665 ?
O12 Fe2 O12 98.19(9) 2_655 . ?
O12 Fe2 O12 98.19(9) 3_665 . ?
O12 Fe2 O1 103.40(9) 2_655 . ?
O12 Fe2 O1 158.40(10) 3_665 . ?
O12 Fe2 O1 79.40(9) . . ?
O12 Fe2 O1 158.39(10) 2_655 3_665 ?
O12 Fe2 O1 79.39(9) 3_665 3_665 ?
O12 Fe2 O1 103.41(9) . 3_665 ?
O1 Fe2 O1 80.32(9) . 3_665 ?
O12 Fe2 O1 79.39(9) 2_655 2_655 ?
O12 Fe2 O1 103.40(9) 3_665 2_655 ?
O12 Fe2 O1 158.40(10) . 2_655 ?
O1 Fe2 O1 80.32(9) . 2_655 ?
O1 Fe2 O1 80.32(9) 3_665 2_655 ?
O1 Fe3 O4 101.49(10) . . ?
O1 Fe3 O13 98.04(9) . . ?
O4 Fe3 O13 89.31(11) . . ?
O1 Fe3 O12 80.85(9) . . ?
O4 Fe3 O12 174.27(11) . . ?
O13 Fe3 O12 95.56(10) . . ?
O1 Fe3 O8 99.07(10) . . ?
O4 Fe3 O8 85.64(12) . . ?
O13 Fe3 O8 162.81(11) . . ?
O12 Fe3 O8 88.84(11) . . ?
O1 Fe3 N1 159.55(12) . . ?
O4 Fe3 N1 98.80(13) . . ?
O13 Fe3 N1 79.61(11) . . ?
O12 Fe3 N1 79.18(12) . . ?
O8 Fe3 N1 84.94(12) . . ?
O2 Fe4 O1 85.17(9) . . ?
O2 Fe4 O13 96.47(9) . 2_655 ?
O1 Fe4 O13 93.56(9) . 2_655 ?
O2 Fe4 O9 174.03(10) . . ?
O1 Fe4 O9 97.56(9) . . ?
O13 Fe4 O9 88.68(10) 2_655 . ?
O2 Fe4 O6 92.29(9) . . ?
O1 Fe4 O6 176.35(9) . . ?
O13 Fe4 O6 89.33(10) 2_655 . ?
O9 Fe4 O6 84.72(9) . . ?
O2 Fe4 O5 88.32(9) . . ?
O1 Fe4 O5 92.68(9) . . ?
O13 Fe4 O5 172.43(10) 2_655 . ?
O9 Fe4 O5 86.25(10) . . ?
O6 Fe4 O5 84.61(10) . . ?
O2 Fe5 O3 90.99(13) . . ?
O2 Fe5 O7 95.70(10) . . ?
O3 Fe5 O7 173.27(13) . . ?
O2 Fe5 O10 152.65(11) . . ?
O3 Fe5 O10 90.00(12) . . ?
O7 Fe5 O10 83.74(10) . . ?
O2 Fe5 O11 112.70(10) . 2_655 ?
O3 Fe5 O11 90.43(9) . 2_655 ?
O7 Fe5 O11 87.64(11) . 2_655 ?
O10 Fe5 O11 94.63(11) . 2_655 ?
Fe3 O1 Fe4 114.75(11) . . ?
Fe3 O1 Fe2 97.20(9) . . ?
Fe4 O1 Fe2 135.69(11) . . ?
Fe3 O1 Fe1 133.39(11) . . ?
Fe4 O1 Fe1 93.27(9) . . ?
Fe2 O1 Fe1 85.09(9) . . ?
Fe5 O2 Fe1 119.66(11) . . ?
Fe5 O2 Fe4 125.89(12) . . ?
Fe1 O2 Fe4 100.30(9) . . ?
Fe5 O3 Fe5 118.87(4) 3_665 2_655 ?
Fe5 O3 Fe5 118.86(4) 3_665 . ?
Fe5 O3 Fe5 118.86(4) 2_655 . ?
C1 O4 Fe3 131.4(2) . . ?
C1 O5 Fe4 131.6(2) . . ?
O5 C1 O4 123.9(3) . . ?
O5 C1 C2 120.0(3) . . ?
O4 C1 C2 116.0(3) . . ?
C1 C2 C4 110.1(3) . . ?
C1 C2 C3 109.3(3) . . ?
C4 C2 C3 109.6(3) . . ?
C1 C2 C5 107.8(3) . . ?
C4 C2 C5 109.8(3) . . ?
C3 C2 C5 110.3(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 Fe4 131.3(2) . . ?
C6 O7 Fe5 135.8(2) . . ?
O6 C6 O7 125.3(3) . . ?
O6 C6 C7 119.0(3) . . ?
O7 C6 C7 115.7(3) . . ?
C8 C7 C6 110.4(3) . . ?
C8 C7 C9 110.6(3) . . ?
C6 C7 C9 107.4(3) . . ?
C8 C7 C10 111.3(3) . . ?
C6 C7 C10 107.6(3) . . ?
C9 C7 C10 109.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O8 Fe3 125.3(2) . . ?
C11 O9 Fe4 136.6(2) . . ?
O8 C11 O9 126.0(3) . . ?
O8 C11 C12B 114.9(5) . . ?
O9 C11 C12B 118.5(5) . . ?
O8 C11 C12A 119.6(4) . . ?
O9 C11 C12A 113.6(4) . . ?
C15A C12A C14A 113.5(8) . . ?
C15A C12A C13A 107.4(9) . . ?
C14A C12A C13A 108.9(8) . . ?
C15A C12A C11 111.8(8) . . ?
C14A C12A C11 105.7(7) . . ?
C13A C12A C11 109.6(7) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14B C12B C11 111.6(7) . . ?
C14B C12B C15B 112.1(9) . . ?
C11 C12B C15B 106.1(7) . . ?
C14B C12B C13B 107.9(9) . . ?
C11 C12B C13B 111.6(8) . . ?
C15B C12B C13B 107.6(8) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C16 O10 Fe5 124.4(2) . . ?
C16 O11 Fe5 128.9(2) . 3_665 ?
O11 C16 O10 124.1(3) . . ?
O11 C16 C17 118.6(3) . . ?
O10 C16 C17 117.3(3) . . ?
C20 C17 C18 110.2(3) . . ?
C20 C17 C16 110.1(3) . . ?
C18 C17 C16 105.0(3) . . ?
C20 C17 C19 110.7(4) . . ?
C18 C17 C19 110.5(3) . . ?
C16 C17 C19 110.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 N1 C23 111.0(3) . . ?
C21 N1 Fe3 106.8(2) . . ?
C23 N1 Fe3 108.9(2) . . ?
C21 N1 H1 114(3) . . ?
C23 N1 H1 108(3) . . ?
Fe3 N1 H1 108(3) . . ?
N1 C21 C22 109.3(3) . . ?
N1 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N1 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O12 C22 C21 107.6(3) . . ?
O12 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
O12 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C22 O12 Fe2 134.7(2) . . ?
C22 O12 Fe3 117.3(2) . . ?
Fe2 O12 Fe3 99.49(10) . . ?
C24 C23 N1 109.1(3) . . ?
C24 C23 H23A 109.9 . . ?
N1 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N1 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O13 C24 C23 108.6(3) . . ?
O13 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
O13 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
C24 O13 Fe3 111.3(2) . . ?
C24 O13 Fe4 121.8(2) . 3_665 ?
Fe3 O13 Fe4 126.88(12) . 3_665 ?
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 O2 1.941(2) 3_665 ?
Fe1 O2 1.941(2) . ?
Fe1 O2 1.941(2) 2_655 ?
Fe1 O1 2.132(2) 3_665 ?
Fe1 O1 2.132(2) 2_655 ?
Fe1 O1 2.132(2) . ?
Fe2 O12 1.942(2) 2_655 ?
Fe2 O12 1.942(2) 3_665 ?
Fe2 O12 1.943(2) . ?
Fe2 O1 2.087(2) . ?
Fe2 O1 2.087(2) 3_665 ?
Fe2 O1 2.087(2) 2_655 ?
Fe3 O1 1.948(2) . ?
Fe3 O4 1.994(3) . ?
Fe3 O13 2.004(2) . ?
Fe3 O12 2.024(2) . ?
Fe3 O8 2.061(3) . ?
Fe3 N1 2.185(3) . ?
Fe4 O2 1.947(2) . ?
Fe4 O1 1.970(2) . ?
Fe4 O13 2.010(2) 2_655 ?
Fe4 O9 2.020(2) . ?
Fe4 O6 2.030(2) . ?
Fe4 O5 2.109(3) . ?
Fe5 O2 1.844(2) . ?
Fe5 O3 1.9049(6) . ?
Fe5 O7 1.930(2) . ?
Fe5 O10 1.972(2) . ?
Fe5 O11 2.071(2) 2_655 ?
O3 Fe5 1.9048(6) 3_665 ?
O3 Fe5 1.9048(6) 2_655 ?
O4 C1 1.270(4) . ?
O5 C1 1.250(4) . ?
C1 C2 1.525(5) . ?
C2 C4 1.529(5) . ?
C2 C3 1.537(5) . ?
C2 C5 1.542(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O6 C6 1.247(4) . ?
O7 C6 1.271(4) . ?
C6 C7 1.531(4) . ?
C7 C8 1.524(5) . ?
C7 C9 1.539(5) . ?
C7 C10 1.546(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O8 C11 1.249(5) . ?
O9 C11 1.256(4) . ?
C11 C12B 1.534(10) . ?
C11 C12A 1.563(10) . ?
C12A C15A 1.518(15) . ?
C12A C14A 1.524(13) . ?
C12A C13A 1.552(13) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C12B C14B 1.510(14) . ?
C12B C15B 1.540(14) . ?
C12B C13B 1.564(14) . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
O10 C16 1.274(4) . ?
O11 C16 1.253(4) . ?
O11 Fe5 2.071(2) 3_665 ?
C16 C17 1.542(5) . ?
C17 C20 1.521(6) . ?
C17 C18 1.530(5) . ?
C17 C19 1.546(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 C21 1.479(5) . ?
N1 C23 1.505(5) . ?
N1 H1 0.91(5) . ?
C21 C22 1.515(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O12 1.413(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.499(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O13 1.429(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O13 Fe4 2.010(2) 3_665 ?
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 -0.002 1307 507 ' '
2 0.333 0.667 0.353 7 1 ' '
3 0.333 0.667 0.853 7 1 ' '
4 0.667 0.333 0.147 7 1 ' '
5 0.667 0.333 0.647 7 1 ' '
