#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:54:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180280 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/66/7116660.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_7116660
loop_
_publ_author_name
'Jiong-Peng Zhao'
'Song-De Han'
'Xue Jiang'
'Jian Xu'
'Ze Chang'
'Xian-He Bu'
_publ_section_title
;
 A three dimensional magnetically frustrated metal-organic framework via
 the vertices augmentation of underlying net
;
_journal_name_full               Chem.Commun.
_journal_page_first              4627
_journal_paper_doi               10.1039/C4cc09547B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C46 H79 Fe9 N2 O50'
_chemical_formula_weight         1962.76
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-24 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.927(3)
_cell_length_b                   18.927(3)
_cell_length_c                   24.693(5)
_cell_measurement_reflns_used    20855
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.9785
_cell_measurement_theta_min      1.4911
_cell_volume                     7661(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52932
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         2.065
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_correction_T_min  0.7982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Higashi, T.(1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3009
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 3550 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.137(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9000
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0917P)²+9.8059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8604
_reflns_number_total             9000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc09547b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        7661(3)
_cod_database_code               7116660
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.31929(6) 0.53847(6) 0.70848(4) 0.0180(2) Uani 1 1 d . . .
Fe2 Fe 0.36354(6) 0.41098(6) 0.64721(4) 0.0171(2) Uani 1 1 d . . .
Fe3 Fe 0.37943(6) 0.57017(6) 0.58114(4) 0.0159(2) Uani 1 1 d . . .
Fe4 Fe 0.39020(6) 0.09962(6) 0.66128(4) 0.0193(3) Uani 1 1 d . . .
Fe5 Fe 0.49240(8) 0.0000 0.6667 0.0321(4) Uani 1 2 d S T P
O1 O 0.3543(3) 0.5064(3) 0.64501(19) 0.0189(10) Uani 1 1 d . . .
O1W O 0.5993(10) -0.0021(17) 0.6529(6) 0.037(5) Uani 0.5 1 d . . P
H1WA H 0.6376 -0.0003 0.6720 0.045 Uiso 0.5 1 d R U P
H1WB H 0.6100 -0.0050 0.6198 0.045 Uiso 0.5 1 d R U P
O2 O 0.3915(4) 0.0000 0.6667 0.0224(17) Uani 1 2 d S T P
O3 O 0.3800(3) 0.3141(3) 0.6456(2) 0.0235(11) Uani 1 1 d . . .
O4 O 0.3922(3) 0.2073(3) 0.6545(2) 0.0231(11) Uani 1 1 d . . .
O5 O 0.3764(4) 0.5038(3) 0.7621(2) 0.0260(12) Uani 1 1 d . . .
O6 O 0.4351(4) 0.4467(4) 0.7144(2) 0.0285(12) Uani 1 1 d . . .
O7 O 0.2629(4) 0.3464(3) 0.6925(2) 0.0311(13) Uani 1 1 d . . .
O8 O 0.2145(3) 0.4288(3) 0.7126(2) 0.0258(12) Uani 1 1 d . . .
O9 O 0.2564(3) 0.5858(3) 0.67002(19) 0.0212(11) Uani 1 1 d . . .
O10 O 0.2751(3) 0.5764(3) 0.58111(19) 0.0212(11) Uani 1 1 d . . .
O11 O 0.4370(3) 0.6770(3) 0.6208(2) 0.0227(11) Uani 1 1 d . . .
O12 O 0.4201(3) 0.6515(3) 0.7097(2) 0.0236(11) Uani 1 1 d . . .
O13 O 0.2284(3) 0.5982(3) 0.8439(2) 0.0213(11) Uani 1 1 d . . .
O14 O 0.2796(3) 0.5738(3) 0.7727(2) 0.0228(11) Uani 1 1 d . . .
O15 O 0.3211(3) 0.4728(3) 0.5308(2) 0.0220(11) Uani 1 1 d . . .
O16 O 0.2946(3) 0.3633(3) 0.5795(2) 0.0246(12) Uani 1 1 d . . .
O17 O 0.4894(3) 0.5778(3) 0.5711(2) 0.0237(12) Uani 1 1 d . . .
O18 O 0.4701(3) 0.4589(3) 0.6044(2) 0.0233(11) Uani 1 1 d . . .
O19 O 0.2968(4) 0.0665(3) 0.7138(3) 0.0314(14) Uani 1 1 d . . .
O20 O 0.2519(4) -0.0635(3) 0.7373(2) 0.0299(13) Uani 1 1 d . . .
O21 O 0.4868(3) 0.1586(3) 0.6085(2) 0.0282(12) Uani 1 1 d . . .
O22 O 0.5410(4) 0.0780(3) 0.6036(3) 0.0364(16) Uani 1 1 d . . .
O23 O 0.4674(4) 0.1516(3) 0.7241(2) 0.0338(14) Uani 1 1 d . . .
O24 O 0.5451(4) 0.0936(4) 0.7204(3) 0.0406(16) Uani 1 1 d . . .
N1 N 0.8054(4) 0.4729(4) 0.9205(2) 0.0228(13) Uani 1 1 d . . .
H2 H 0.8106 0.4854 0.8822 0.027 Uiso 1 1 d R U .
H1 H 0.7721 0.4981 0.9300 0.027 Uiso 1 1 d R U .
H3 H 0.8572 0.4985 0.9387 0.027 Uiso 1 1 d R U .
H4 H 0.7772 0.4152 0.9273 0.027 Uiso 1 1 d R U .
C1 C 0.3493(5) 0.2393(5) 0.6525(4) 0.032(2) Uani 1 1 d . . .
C2 C 0.2550(6) 0.1867(6) 0.6500(5) 0.051(3) Uani 1 1 d . . .
H2A H 0.2320 0.2218 0.6486 0.076 Uiso 1 1 calc R U .
H2B H 0.2393 0.1530 0.6182 0.076 Uiso 1 1 calc R U .
H2C H 0.2354 0.1528 0.6816 0.076 Uiso 1 1 calc R U .
C3 C 0.4264(6) 0.4793(6) 0.7570(3) 0.035(2) Uani 1 1 d . . .
C4 C 0.4768(9) 0.4869(10) 0.8053(4) 0.078(5) Uani 1 1 d . . .
H4A H 0.5127 0.4664 0.7968 0.117 Uiso 1 1 calc R U .
H4B H 0.5084 0.5432 0.8157 0.117 Uiso 1 1 calc R U .
H4C H 0.4417 0.4560 0.8347 0.117 Uiso 1 1 calc R U .
C5 C 0.2074(5) 0.3603(5) 0.7083(4) 0.0300(18) Uani 1 1 d . . .
C6 C 0.1298(7) 0.2873(7) 0.7251(6) 0.074(4) Uani 1 1 d . . .
H6A H 0.1336 0.2391 0.7194 0.112 Uiso 1 1 calc R U .
H6B H 0.1200 0.2917 0.7628 0.112 Uiso 1 1 calc R U .
H6C H 0.0856 0.2839 0.7040 0.112 Uiso 1 1 calc R U .
C7 C 0.2442(4) 0.5937(4) 0.6207(3) 0.0211(16) Uani 1 1 d . . .
C8 C 0.1893(5) 0.6284(5) 0.6091(3) 0.0263(17) Uani 1 1 d . . .
H8A H 0.1703 0.6386 0.6426 0.039 Uiso 1 1 calc R U .
H8B H 0.2191 0.6785 0.5893 0.039 Uiso 1 1 calc R U .
H8C H 0.1435 0.5900 0.5880 0.039 Uiso 1 1 calc R U .
C9 C 0.4570(5) 0.6967(5) 0.6692(3) 0.0238(16) Uani 1 1 d . . .
C10 C 0.5277(5) 0.7788(5) 0.6806(4) 0.0336(19) Uani 1 1 d . . .
H10A H 0.5363 0.7858 0.7190 0.050 Uiso 1 1 calc R U .
H10B H 0.5757 0.7838 0.6636 0.050 Uiso 1 1 calc R U .
H10C H 0.5170 0.8198 0.6665 0.050 Uiso 1 1 calc R U .
C11 C 0.2463(4) 0.5513(4) 0.8183(3) 0.0165(14) Uani 1 1 d . . .
C12 C 0.2241(5) 0.4699(5) 0.8415(3) 0.0238(16) Uani 1 1 d . . .
H12A H 0.1994 0.4640 0.8764 0.036 Uiso 1 1 calc R U .
H12B H 0.1863 0.4276 0.8178 0.036 Uiso 1 1 calc R U .
H12C H 0.2724 0.4657 0.8452 0.036 Uiso 1 1 calc R U .
C13 C 0.2848(4) 0.3962(4) 0.5387(3) 0.0188(14) Uani 1 1 d . . .
C14 C 0.2279(5) 0.3420(5) 0.4948(3) 0.0293(18) Uani 1 1 d . . .
H14A H 0.2261 0.3752 0.4660 0.044 Uiso 1 1 calc R U .
H14B H 0.2473 0.3074 0.4810 0.044 Uiso 1 1 calc R U .
H14C H 0.1742 0.3091 0.5096 0.044 Uiso 1 1 calc R U .
C15 C 0.5137(5) 0.5278(5) 0.5825(3) 0.0212(16) Uani 1 1 d . . .
C16 C 0.6003(5) 0.5530(5) 0.5693(4) 0.0319(19) Uani 1 1 d . . .
H16A H 0.6264 0.6061 0.5530 0.048 Uiso 1 1 calc R U .
H16B H 0.6286 0.5545 0.6019 0.048 Uiso 1 1 calc R U .
H16C H 0.6013 0.5144 0.5445 0.048 Uiso 1 1 calc R U .
C17 C 0.2575(6) 0.0052(5) 0.7446(4) 0.037(2) Uani 1 1 d . . .
C18 C 0.2109(9) 0.0142(7) 0.7907(6) 0.082(5) Uani 1 1 d . . .
H18A H 0.2207 0.0691 0.7915 0.123 Uiso 1 1 calc R U .
H18B H 0.1537 -0.0231 0.7858 0.123 Uiso 1 1 calc R U .
H18C H 0.2287 0.0024 0.8242 0.123 Uiso 1 1 calc R U .
C19 C 0.5361(5) 0.1397(5) 0.5889(3) 0.0234(16) Uani 1 1 d . . .
C20 C 0.5948(5) 0.1955(5) 0.5468(3) 0.0279(17) Uani 1 1 d . . .
H20A H 0.6290 0.1744 0.5351 0.042 Uiso 1 1 calc R U .
H20B H 0.5649 0.1988 0.5165 0.042 Uiso 1 1 calc R U .
H20C H 0.6279 0.2488 0.5621 0.042 Uiso 1 1 calc R U .
C21 C 0.5252(5) 0.1421(5) 0.7401(4) 0.035(2) Uani 1 1 d . . .
C22 C 0.5739(6) 0.1967(6) 0.7863(4) 0.051(3) Uani 1 1 d . . .
H22A H 0.5511 0.2300 0.7967 0.077 Uiso 1 1 calc R U .
H22B H 0.5721 0.1639 0.8165 0.077 Uiso 1 1 calc R U .
H22C H 0.6295 0.2310 0.7751 0.077 Uiso 1 1 calc R U .
C23 C 0.752(2) 0.085(3) 0.5188(16) 0.064(10) Uani 0.304 1 d D U P
C24 C 0.7518(18) 0.098(2) 0.4579(11) 0.039(7) Uani 0.304 1 d D U P
H24A H 0.8007 0.1470 0.4479 0.058 Uiso 0.304 1 calc R U P
H24B H 0.7493 0.0524 0.4390 0.058 Uiso 0.304 1 calc R U P
H24C H 0.7051 0.1027 0.4485 0.058 Uiso 0.304 1 calc R U P
O25 O 0.809(2) 0.129(2) 0.5458(11) 0.078(9) Uani 0.304 1 d D U P
O26 O 0.7006(19) 0.030(2) 0.5407(13) 0.084(10) Uani 0.304 1 d D U P
C25 C 0.726(3) 0.689(3) 0.7286(16) 0.077(14) Uani 0.196 1 d D U P
O27 O 0.801(3) 0.735(3) 0.7340(19) 0.080(12) Uani 0.196 1 d D U P
O28 O 0.704(3) 0.736(3) 0.711(2) 0.088(14) Uani 0.196 1 d D U P
C26 C 0.693(3) 0.608(2) 0.740(2) 0.043(11) Uiso 0.196 1 d D . P
H26A H 0.7347 0.5977 0.7535 0.064 Uiso 0.196 1 calc R U P
H26B H 0.6512 0.5922 0.7672 0.064 Uiso 0.196 1 calc R U P
H26C H 0.6693 0.5762 0.7079 0.064 Uiso 0.196 1 calc R U P
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'
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 Fe1 O14 177.2(2) . .
O1 Fe1 O5 96.2(2) . .
O14 Fe1 O5 86.6(2) . .
O1 Fe1 O8 91.9(2) . .
O14 Fe1 O8 88.0(2) . .
O5 Fe1 O8 92.5(2) . .
O1 Fe1 O12 93.1(2) . .
O14 Fe1 O12 87.0(2) . .
O5 Fe1 O12 87.6(2) . .
O8 Fe1 O12 175.0(2) . .
O1 Fe1 O9 97.4(2) . .
O14 Fe1 O9 79.8(2) . .
O5 Fe1 O9 166.2(2) . .
O8 Fe1 O9 89.2(2) . .
O12 Fe1 O9 89.5(2) . .
O1 Fe2 O3 175.8(2) . .
O1 Fe2 O7 94.9(2) . .
O3 Fe2 O7 89.3(2) . .
O1 Fe2 O6 94.0(2) . .
O3 Fe2 O6 86.4(2) . .
O7 Fe2 O6 91.1(2) . .
O1 Fe2 O16 93.1(2) . .
O3 Fe2 O16 86.4(2) . .
O7 Fe2 O16 89.1(2) . .
O6 Fe2 O16 172.8(2) . .
O1 Fe2 O18 95.9(2) . .
O3 Fe2 O18 80.0(2) . .
O7 Fe2 O18 169.0(2) . .
O6 Fe2 O18 85.9(2) . .
O16 Fe2 O18 92.5(2) . .
O1 Fe3 O13 175.9(2) . 2_664
O1 Fe3 O11 94.2(2) . .
O13 Fe3 O11 89.9(2) 2_664 .
O1 Fe3 O17 93.9(2) . .
O13 Fe3 O17 86.3(2) 2_664 .
O11 Fe3 O17 88.1(2) . .
O1 Fe3 O15 94.7(2) . .
O13 Fe3 O15 81.2(2) 2_664 .
O11 Fe3 O15 170.8(2) . .
O17 Fe3 O15 93.6(2) . .
O1 Fe3 O10 95.5(2) . .
O13 Fe3 O10 84.4(2) 2_664 .
O11 Fe3 O10 89.8(2) . .
O17 Fe3 O10 170.5(2) . .
O15 Fe3 O10 87.1(2) . .
O2 Fe4 O23 93.7(2) . .
O2 Fe4 O19 95.2(2) . .
O23 Fe4 O19 88.1(3) . .
O2 Fe4 O4 178.3(2) . .
O23 Fe4 O4 85.9(2) . .
O19 Fe4 O4 86.5(2) . .
O2 Fe4 O20 94.3(2) . 5_556
O23 Fe4 O20 171.9(2) . 5_556
O19 Fe4 O20 92.8(3) . 5_556
O4 Fe4 O20 86.1(2) . 5_556
O2 Fe4 O21 97.7(2) . .
O23 Fe4 O21 89.5(3) . .
O19 Fe4 O21 167.0(2) . .
O4 Fe4 O21 80.7(2) . .
O20 Fe4 O21 87.8(2) 5_556 .
O2 Fe5 O22 95.12(17) . 5_556
O2 Fe5 O22 95.12(17) . .
O22 Fe5 O22 169.8(3) 5_556 .
O2 Fe5 O24 93.15(18) . 5_556
O22 Fe5 O24 91.2(3) 5_556 5_556
O22 Fe5 O24 88.3(3) . 5_556
O2 Fe5 O24 93.14(18) . .
O22 Fe5 O24 88.3(3) 5_556 .
O22 Fe5 O24 91.2(3) . .
O24 Fe5 O24 173.7(4) 5_556 .
O2 Fe5 O1W 170.5(4) . 5_556
O22 Fe5 O1W 78.3(6) 5_556 5_556
O22 Fe5 O1W 91.6(6) . 5_556
O24 Fe5 O1W 93.8(7) 5_556 5_556
O24 Fe5 O1W 80.0(7) . 5_556
O2 Fe5 O1W 170.5(4) . .
O22 Fe5 O1W 91.6(6) 5_556 .
O22 Fe5 O1W 78.3(6) . .
O24 Fe5 O1W 80.0(7) 5_556 .
O24 Fe5 O1W 93.8(7) . .
O1W Fe5 O1W 18.9(8) 5_556 .
Fe3 O1 Fe2 121.1(2) . .
Fe3 O1 Fe1 119.7(3) . .
Fe2 O1 Fe1 119.2(2) . .
O1W O1W Fe5 80.5(4) 5_556 .
O1W O1W H1WA 56.3 5_556 .
Fe5 O1W H1WA 136.8 . .
O1W O1W H1WB 164.1 5_556 .
Fe5 O1W H1WB 115.1 . .
H1WA O1W H1WB 108.1 . .
Fe4 O2 Fe4 118.9(4) . 5_556
Fe4 O2 Fe5 120.55(18) . .
Fe4 O2 Fe5 120.55(18) 5_556 .
C1 O3 Fe2 147.1(5) . .
C1 O4 Fe4 144.2(5) . .
C3 O5 Fe1 133.0(5) . .
C3 O6 Fe2 127.6(5) . .
C5 O7 Fe2 132.7(5) . .
C5 O8 Fe1 127.2(5) . .
C7 O9 Fe1 132.8(5) . .
C7 O10 Fe3 127.1(5) . .
C9 O11 Fe3 134.1(5) . .
C9 O12 Fe1 127.2(5) . .
C11 O13 Fe3 146.1(5) . 3_565
C11 O14 Fe1 143.5(5) . .
C13 O15 Fe3 132.8(5) . .
C13 O16 Fe2 131.7(5) . .
C15 O17 Fe3 131.3(5) . .
C15 O18 Fe2 132.0(5) . .
C17 O19 Fe4 133.4(6) . .
C17 O20 Fe4 127.0(6) . 5_556
C19 O21 Fe4 132.6(5) . .
C19 O22 Fe5 132.6(5) . .
C21 O23 Fe4 129.9(6) . .
C21 O24 Fe5 134.2(6) . .
H2 N1 H1 97.2 . .
H2 N1 H3 112.3 . .
H1 N1 H3 112.3 . .
H2 N1 H4 112.3 . .
H1 N1 H4 112.3 . .
H3 N1 H4 109.9 . .
O4 C1 O3 121.1(8) . .
O4 C1 C2 121.1(7) . .
O3 C1 C2 117.2(8) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O5 C3 O6 124.7(8) . .
O5 C3 C4 116.6(8) . .
O6 C3 C4 118.6(8) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O8 C5 O7 125.1(8) . .
O8 C5 C6 119.3(8) . .
O7 C5 C6 115.5(8) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O10 C7 O9 125.5(7) . .
O10 C7 C8 118.4(7) . .
O9 C7 C8 116.1(6) . .
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 . .
O11 C9 O12 124.6(7) . .
O11 C9 C10 118.1(7) . .
O12 C9 C10 117.2(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O14 C11 O13 118.5(6) . .
O14 C11 C12 121.8(6) . .
O13 C11 C12 119.7(6) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O16 C13 O15 124.3(7) . .
O16 C13 C14 118.3(6) . .
O15 C13 C14 117.4(6) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O18 C15 O17 124.7(7) . .
O18 C15 C16 117.9(7) . .
O17 C15 C16 117.4(7) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O20 C17 O19 124.5(8) . .
O20 C17 C18 118.2(8) . .
O19 C17 C18 117.2(8) . .
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 . .
O21 C19 O22 124.0(7) . .
O21 C19 C20 117.5(7) . .
O22 C19 C20 118.5(7) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O24 C21 O23 125.8(8) . .
O24 C21 C22 119.6(8) . .
O23 C21 C22 114.6(9) . .
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 . .
O26 C23 O25 116(4) . .
O26 C23 C24 123(4) . .
O25 C23 C24 121(4) . .
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 . .
O28 C25 O27 102(5) . .
O28 C25 C26 139(4) . .
O27 C25 C26 119(4) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.915(5) .
Fe1 O14 2.006(5) .
Fe1 O5 2.016(5) .
Fe1 O8 2.034(6) .
Fe1 O12 2.034(6) .
Fe1 O9 2.047(5) .
Fe2 O1 1.901(5) .
Fe2 O3 2.008(5) .
Fe2 O7 2.010(5) .
Fe2 O6 2.032(5) .
Fe2 O16 2.034(5) .
Fe2 O18 2.044(5) .
Fe3 O1 1.896(5) .
Fe3 O13 2.006(5) 2_664
Fe3 O11 2.008(5) .
Fe3 O17 2.028(5) .
Fe3 O15 2.032(5) .
Fe3 O10 2.037(5) .
Fe4 O2 1.902(4) .
Fe4 O23 2.017(6) .
Fe4 O19 2.023(6) .
Fe4 O4 2.026(5) .
Fe4 O20 2.026(6) 5_556
Fe4 O21 2.060(5) .
Fe5 O2 1.910(7) .
Fe5 O22 2.024(6) 5_556
Fe5 O22 2.024(6) .
Fe5 O24 2.032(7) 5_556
Fe5 O24 2.032(7) .
Fe5 O1W 2.073(11) 5_556
Fe5 O1W 2.073(11) .
O1W O1W 0.68(3) 5_556
O1W H1WA 0.8500 .
O1W H1WB 0.8502 .
O2 Fe4 1.902(4) 5_556
O3 C1 1.245(10) .
O4 C1 1.233(10) .
O5 C3 1.253(10) .
O6 C3 1.270(10) .
O7 C5 1.267(10) .
O8 C5 1.239(10) .
O9 C7 1.263(9) .
O10 C7 1.262(9) .
O11 C9 1.253(9) .
O12 C9 1.275(10) .
O13 C11 1.266(8) .
O13 Fe3 2.006(5) 3_565
O14 C11 1.257(9) .
O15 C13 1.271(9) .
O16 C13 1.246(9) .
O17 C15 1.274(9) .
O18 C15 1.264(9) .
O19 C17 1.271(11) .
O20 C17 1.261(11) .
O20 Fe4 2.026(6) 5_556
O21 C19 1.252(9) .
O22 C19 1.269(10) .
O23 C21 1.259(11) .
O24 C21 1.250(12) .
N1 H2 0.9677 .
N1 H1 0.9904 .
N1 H3 0.9599 .
N1 H4 0.9601 .
C1 C2 1.550(13) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.489(13) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.486(13) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.508(10) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.485(11) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.496(10) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.510(10) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.496(11) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.502(13) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.501(10) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.506(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O26 1.14(4) .
C23 O25 1.19(4) .
C23 C24 1.53(4) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 O28 1.240(14) .
C25 O27 1.248(14) .
C25 C26 1.37(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
