#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:48:31 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/53/7125394.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_7125394
loop_
_publ_author_name
'Lin, Li-Dan'
'Li, Zhong'
'Zhao, Dan'
'Liu, Jin-Hua'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
_publ_section_title
;
 Development of a new Lindqvist-like Fe6 cluster secondary building unit
 for MOFs.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10729
_journal_page_last               10732
_journal_paper_doi               10.1039/c9cc04999a
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C40 H48 Cl6 Cu Fe7 I N6 O17'
_chemical_formula_weight         1678.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-05-13 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.514(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4027(18)
_cell_length_b                   54.461(8)
_cell_length_c                   18.009(3)
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.63
_cell_volume                     10331(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33580
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         1.933
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       block
_exptl_crystal_F_000             3327
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.618
_refine_diff_density_min         -2.773
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         17877
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0964
_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)+(0.1434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
_refine_ls_wR_factor_ref         0.2619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9497
_reflns_number_total             17877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04999a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125394
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I3 I 0.19091(7) 0.00541(2) -0.01610(5) 0.0670(3) Uani 1 1 d . .
Cu1 Cu -0.01882(13) 0.02274(2) -0.00462(6) 0.0562(4) Uani 1 1 d . .
Fe7 Fe -0.02799(14) 0.25117(2) -0.74652(8) 0.0473(4) Uani 1 1 d . .
Fe1 Fe -0.52983(12) 0.17506(2) -0.49923(7) 0.0300(3) Uani 1 1 d . .
Fe2 Fe -0.31509(12) 0.13372(2) -0.44602(7) 0.0317(3) Uani 1 1 d . .
Fe3 Fe 0.47504(12) 0.13438(2) 0.37490(7) 0.0334(3) Uani 1 1 d . .
Fe4 Fe 0.25266(12) 0.13425(2) 0.44218(7) 0.0347(3) Uani 1 1 d . .
Fe5 Fe -0.53163(12) 0.09234(2) -0.50434(7) 0.0343(3) Uani 1 1 d . .
Fe6 Fe -0.53626(12) 0.13285(2) -0.37825(7) 0.0321(3) Uani 1 1 d . .
Cl1 Cl -0.5286(2) 0.21680(4) -0.49610(14) 0.0450(6) Uani 1 1 d . .
Cl4 Cl -0.1005(2) 0.13387(4) -0.39048(15) 0.0523(6) Uani 1 1 d . .
Cl5 Cl 0.0391(2) 0.13506(5) 0.38683(16) 0.0566(7) Uani 1 1 d . .
Cl6 Cl -0.5333(3) 0.05062(4) -0.50730(14) 0.0571(7) Uani 1 1 d . .
Cl7 Cl -0.5431(3) 0.13179(4) -0.25298(13) 0.0505(6) Uani 1 1 d . .
Cl8 Cl 0.4796(3) 0.13467(4) 0.24969(13) 0.0538(7) Uani 1 1 d . .
O1 O 0.2905(6) 0.13466(9) 0.3432(3) 0.0387(15) Uani 1 1 d . .
O1W O -0.1929(8) 0.24044(13) -0.8694(6) 0.092(3) Uani 1 1 d . .
O2 O 0.2805(6) 0.09726(10) 0.4453(4) 0.0446(15) Uani 1 1 d . .
O2W O 0.1352(7) 0.26154(12) -0.6219(5) 0.080(3) Uani 1 1 d . .
O3 O 0.4740(6) 0.09781(9) 0.3878(3) 0.0391(15) Uani 1 1 d . .
O4 O 0.2823(5) 0.32948(9) -1.0440(3) 0.0311(13) Uani 1 1 d . .
O5 O -0.3463(4) 0.13281(8) -0.3435(3) 0.0186(11) Uiso 1 1 d . .
O6 O -0.3417(5) 0.09678(9) -0.4540(3) 0.0297(13) Uani 1 1 d . .
O7 O -0.3409(6) 0.13507(9) -0.5620(3) 0.0342(14) Uani 1 1 d . .
O8 O 0.4659(5) 0.33051(9) -0.8901(3) 0.0284(12) Uani 1 1 d . .
O9 O -0.3399(5) 0.17009(9) -0.4536(3) 0.0270(12) Uani 1 1 d . .
O10 O -0.5253(5) 0.17069(9) -0.6081(3) 0.0269(12) Uani 1 1 d . .
O11 O -0.5360(5) 0.09672(9) -0.3965(3) 0.0314(13) Uani 1 1 d . .
O12 O -0.5293(5) 0.13336(8) -0.5028(3) 0.0241(11) Uani 1 1 d . U
O13 O 0.2767(5) 0.36653(8) -0.9407(3) 0.0306(13) Uani 1 1 d . .
O14 O -0.1422(6) 0.27955(11) -0.7325(4) 0.0524(17) Uani 1 1 d . .
O15 O 0.0848(6) 0.22307(11) -0.7636(4) 0.0497(17) Uani 1 1 d . .
N1 N 0.0426(7) 0.04562(15) 0.0932(4) 0.051(2) Uani 1 1 d . .
N2 N -0.0964(10) 0.04341(14) -0.1032(5) 0.066(3) Uani 1 1 d . U
N3 N 0.0427(8) 0.27469(14) -0.8113(5) 0.055(2) Uani 1 1 d . .
N4 N -0.1035(7) 0.22718(15) -0.6811(5) 0.057(2) Uani 1 1 d . .
N5 N 0.2118(10) 0.19102(18) -0.7250(6) 0.077(3) Uani 1 1 d . .
H5B H 0.2619 0.1824 -0.6857 0.092 Uiso 1 1 d R U
N6 N -0.2792(9) 0.31207(17) -0.7740(6) 0.081(3) Uani 1 1 d . .
H6A H -0.3390 0.3191 -0.8132 0.097 Uiso 1 1 d R U
C1 C 0.1253(13) 0.28237(18) -0.9151(7) 0.076(4) Uani 1 1 d . .
H1A H 0.1403 0.2756 -0.9581 0.091 Uiso 1 1 calc R U
C2 C 0.1631(9) 0.30600(18) -0.8904(5) 0.048(2) Uani 1 1 d . .
C3 C 0.1406(15) 0.3135(2) -0.8228(9) 0.098(5) Uani 1 1 d . .
H3A H 0.1660 0.3290 -0.8009 0.117 Uiso 1 1 calc R U
C4 C 0.0602(13) 0.2677(2) -0.8725(8) 0.088(4) Uani 1 1 d . U
H4A H 0.0303 0.2523 -0.8928 0.106 Uiso 1 1 calc R U
C5 C 0.0773(16) 0.2970(2) -0.7873(9) 0.105(5) Uani 1 1 d . .
H5A H 0.0600 0.3028 -0.7439 0.126 Uiso 1 1 calc R U
C6 C 0.2390(8) 0.32262(13) -0.9220(5) 0.034(2) Uani 1 1 d . .
C7 C 0.3767(9) 0.31699(15) -0.8658(5) 0.042(2) Uani 1 1 d . .
H7A H 0.3890 0.3214 -0.8111 0.050 Uiso 1 1 calc R U
H7B H 0.3926 0.2995 -0.8669 0.050 Uiso 1 1 calc R U
C8 C 0.2108(7) 0.31509(14) -1.0088(4) 0.0304(19) Uani 1 1 d . .
H8A H 0.2314 0.2979 -1.0103 0.036 Uiso 1 1 calc R U
H8B H 0.1209 0.3171 -1.0404 0.036 Uiso 1 1 calc R U
C9 C 0.2073(10) 0.34920(14) -0.9148(6) 0.048(2) Uani 1 1 d . .
H9A H 0.1175 0.3516 -0.9460 0.058 Uiso 1 1 calc R U
H9B H 0.2222 0.3525 -0.8590 0.058 Uiso 1 1 calc R U
C10 C -0.2351(11) 0.07248(16) -0.2374(5) 0.056(3) Uani 1 1 d . .
C11 C -0.1451(10) 0.0559(2) -0.2388(6) 0.065(3) Uani 1 1 d . .
H11A H -0.1323 0.0530 -0.2861 0.078 Uiso 1 1 calc R U
C12 C -0.0733(11) 0.0435(2) -0.1683(6) 0.073(4) Uani 1 1 d . .
H12A H -0.0036 0.0345 -0.1679 0.088 Uiso 1 1 calc R U
C13 C -0.1847(13) 0.0598(3) -0.1035(6) 0.080(4) Uani 1 1 d . .
H13A H -0.2001 0.0614 -0.0567 0.096 Uiso 1 1 calc R U
C14 C -0.2543(12) 0.0745(2) -0.1680(6) 0.079(4) Uani 1 1 d . .
H14A H -0.3135 0.0855 -0.1637 0.095 Uiso 1 1 calc R U
C15 C -0.4503(10) 0.08278(16) -0.3308(5) 0.049(3) Uani 1 1 d . .
H15A H -0.4656 0.0654 -0.3431 0.059 Uiso 1 1 calc R U
H15B H -0.4680 0.0861 -0.2833 0.059 Uiso 1 1 calc R U
C16 C -0.2768(8) 0.11541(14) -0.2824(5) 0.038(2) Uani 1 1 d . .
H16A H -0.2960 0.1181 -0.2350 0.046 Uiso 1 1 calc R U
H16B H -0.1865 0.1180 -0.2675 0.046 Uiso 1 1 calc R U
C17 C -0.2708(9) 0.08266(16) -0.3835(5) 0.046(2) Uani 1 1 d . .
H17A H -0.1811 0.0862 -0.3674 0.056 Uiso 1 1 calc R U
H17B H -0.2833 0.0653 -0.3963 0.056 Uiso 1 1 calc R U
C18 C -0.3111(9) 0.08827(18) -0.3123(5) 0.050(3) Uani 1 1 d . .
C19 C 0.1210(12) 0.06452(18) 0.0913(6) 0.067(3) Uani 1 1 d . .
H19A H 0.1291 0.0679 0.0429 0.080 Uiso 1 1 calc R U
C20 C 0.1882(12) 0.07871(18) 0.1568(6) 0.064(3) Uani 1 1 d . .
H20A H 0.2461 0.0903 0.1537 0.077 Uiso 1 1 calc R U
C21 C 0.1690(8) 0.07559(15) 0.2279(5) 0.040(2) Uani 1 1 d . .
C22 C 0.0808(13) 0.0578(2) 0.2265(6) 0.075(4) Uani 1 1 d . .
H22A H 0.0580 0.0565 0.2707 0.091 Uiso 1 1 calc R U
C23 C 0.2435(9) 0.09075(14) 0.3045(4) 0.035(2) Uani 1 1 d . .
C24 C 0.3900(9) 0.08488(16) 0.3234(5) 0.046(2) Uani 1 1 d . .
H24A H 0.4045 0.0674 0.3342 0.055 Uiso 1 1 calc R U
H24B H 0.4076 0.0886 0.2760 0.055 Uiso 1 1 calc R U
C25 C 0.2128(10) 0.11743(16) 0.2785(6) 0.050(2) Uani 1 1 d . .
H25A H 0.2295 0.1204 0.2303 0.060 Uiso 1 1 calc R U
H25B H 0.1234 0.1205 0.2658 0.060 Uiso 1 1 calc R U
C26 C 0.2084(10) 0.08394(17) 0.3730(4) 0.048(3) Uani 1 1 d . .
H26A H 0.1188 0.0872 0.3588 0.058 Uiso 1 1 calc R U
H26B H 0.2223 0.0665 0.3833 0.058 Uiso 1 1 calc R U
C27 C -0.2246(8) 0.19573(14) -0.6117(5) 0.038(2) Uani 1 1 d . U
C28 C -0.2936(7) 0.17887(13) -0.5762(5) 0.0301(19) Uani 1 1 d . .
C29 C -0.1921(13) 0.1884(2) -0.6726(8) 0.087(5) Uani 1 1 d . .
H29A H -0.2091 0.1724 -0.6920 0.105 Uiso 1 1 calc R U
C30 C -0.1879(13) 0.2180(2) -0.5829(8) 0.092(5) Uani 1 1 d . .
H30A H -0.1970 0.2228 -0.5358 0.111 Uiso 1 1 calc R U
C31 C -0.2616(8) 0.15121(14) -0.5848(5) 0.0306(19) Uani 1 1 d . .
H31A H -0.2730 0.1480 -0.6401 0.037 Uiso 1 1 calc R U
H31B H -0.1734 0.1481 -0.5512 0.037 Uiso 1 1 calc R U
C32 C -0.2639(7) 0.18445(15) -0.4838(5) 0.0321(19) Uani 1 1 d . .
H32A H -0.1751 0.1811 -0.4524 0.038 Uiso 1 1 calc R U
H32B H -0.2791 0.2017 -0.4776 0.038 Uiso 1 1 calc R U
C33 C -0.4372(7) 0.18505(14) -0.6282(5) 0.0289(18) Uani 1 1 d . .
H33A H -0.4521 0.2023 -0.6211 0.035 Uiso 1 1 calc R U
H33B H -0.4527 0.1825 -0.6844 0.035 Uiso 1 1 calc R U
C34 C -0.1344(11) 0.2045(2) -0.7057(8) 0.074(3) Uani 1 1 d . U
H34A H -0.1155 0.1990 -0.7487 0.088 Uiso 1 1 calc R U
C35 C -0.2266(13) 0.2917(2) -0.7886(7) 0.076(4) Uani 1 1 d . .
C36 C -0.2382(16) 0.3222(3) -0.6961(8) 0.126(6) Uani 1 1 d . .
H36A H -0.2820 0.3374 -0.6980 0.188 Uiso 1 1 calc R U
H36B H -0.1485 0.3252 -0.6764 0.188 Uiso 1 1 calc R U
H36C H -0.2564 0.3110 -0.6609 0.188 Uiso 1 1 calc R U
C37 C 0.1637(13) 0.2115(2) -0.7106(7) 0.072(3) Uani 1 1 d . .
C38 C 0.0241(12) 0.0416(2) 0.1614(6) 0.076(4) Uani 1 1 d . .
H38A H -0.0249 0.0284 0.1656 0.091 Uiso 1 1 calc R U
C39 C -0.1368(12) 0.23408(19) -0.6208(7) 0.070(4) Uani 1 1 d . .
H39A H -0.1250 0.2504 -0.6039 0.084 Uiso 1 1 calc R U
C40 C 0.181(2) 0.1826(3) -0.8043(11) 0.164(9) Uani 1 1 d . .
H40A H 0.2478 0.1720 -0.8058 0.245 Uiso 1 1 calc R U
H40B H 0.1730 0.1964 -0.8392 0.245 Uiso 1 1 calc R U
H40C H 0.1029 0.1737 -0.8218 0.245 Uiso 1 1 calc R U
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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'
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
Cu1 I3 Cu1 56.73(5) 3 .
N2 Cu1 N1 108.1(3) . .
N2 Cu1 Cu1 128.4(3) . 3
N1 Cu1 Cu1 123.3(2) . 3
N2 Cu1 I3 110.7(3) . 3
N1 Cu1 I3 105.1(2) . 3
Cu1 Cu1 I3 62.13(6) 3 3
N2 Cu1 I3 103.7(3) . .
N1 Cu1 I3 105.2(2) . .
Cu1 Cu1 I3 61.13(6) 3 .
I3 Cu1 I3 123.26(5) 3 .
N3 Fe7 O15 88.6(3) . .
N3 Fe7 O14 90.3(3) . .
O15 Fe7 O14 178.5(2) . .
N3 Fe7 N4 179.1(3) . .
O15 Fe7 N4 91.9(3) . .
O14 Fe7 N4 89.1(3) . .
N3 Fe7 O1W 88.1(3) . .
O15 Fe7 O1W 89.7(3) . .
O14 Fe7 O1W 89.2(3) . .
N4 Fe7 O1W 91.2(3) . .
N3 Fe7 O2W 93.0(3) . .
O15 Fe7 O2W 90.6(2) . .
O14 Fe7 O2W 90.5(2) . .
N4 Fe7 O2W 87.7(3) . .
O1W Fe7 O2W 178.9(2) . .
O4 Fe1 O10 90.9(2) 4_466 .
O4 Fe1 O8 87.2(2) 4_466 4_466
O10 Fe1 O8 164.5(2) . 4_466
O4 Fe1 O9 165.2(2) 4_466 .
O10 Fe1 O9 87.5(2) . .
O8 Fe1 O9 90.4(2) 4_466 .
O4 Fe1 O12 83.0(2) 4_466 .
O10 Fe1 O12 81.47(19) . .
O8 Fe1 O12 83.01(18) 4_466 .
O9 Fe1 O12 82.16(19) . .
O4 Fe1 Cl1 97.44(16) 4_466 .
O10 Fe1 Cl1 98.13(16) . .
O8 Fe1 Cl1 97.39(15) 4_466 .
O9 Fe1 Cl1 97.37(15) . .
O12 Fe1 Cl1 179.39(16) . .
O4 Fe1 Fe3 86.27(15) 4_466 1_454
O10 Fe1 Fe3 37.22(14) . 1_454
O8 Fe1 Fe3 127.26(14) 4_466 1_454
O9 Fe1 Fe3 83.57(14) . 1_454
O12 Fe1 Fe3 44.25(12) . 1_454
Cl1 Fe1 Fe3 135.34(8) . 1_454
O4 Fe1 Fe6 83.36(15) 4_466 .
O10 Fe1 Fe6 127.00(15) . .
O8 Fe1 Fe6 37.48(14) 4_466 .
O9 Fe1 Fe6 85.83(15) . .
O12 Fe1 Fe6 45.53(12) . .
Cl1 Fe1 Fe6 134.87(8) . .
Fe3 Fe1 Fe6 89.78(4) 1_454 .
O4 Fe1 Fe2 128.01(15) 4_466 .
O10 Fe1 Fe2 84.58(14) . .
O8 Fe1 Fe2 84.45(15) 4_466 .
O9 Fe1 Fe2 37.18(14) . .
O12 Fe1 Fe2 45.04(13) . .
Cl1 Fe1 Fe2 134.51(8) . .
Fe3 Fe1 Fe2 60.18(4) 1_454 .
Fe6 Fe1 Fe2 60.12(4) . .
O4 Fe1 Fe4 37.07(14) 4_466 1_454
O10 Fe1 Fe4 84.34(15) . 1_454
O8 Fe1 Fe4 84.92(15) 4_466 1_454
O9 Fe1 Fe4 128.14(14) . 1_454
O12 Fe1 Fe4 45.99(13) . 1_454
Cl1 Fe1 Fe4 134.47(8) . 1_454
Fe3 Fe1 Fe4 60.26(4) 1_454 1_454
Fe6 Fe1 Fe4 60.38(4) . 1_454
Fe2 Fe1 Fe4 91.02(4) . 1_454
O7 Fe2 O9 86.1(2) . .
O7 Fe2 O5 162.7(2) . .
O9 Fe2 O5 90.99(19) . .
O7 Fe2 O6 90.2(2) . .
O9 Fe2 O6 164.5(2) . .
O5 Fe2 O6 88.09(19) . .
O7 Fe2 O12 80.0(2) . .
O9 Fe2 O12 82.95(18) . .
O5 Fe2 O12 82.79(18) . .
O6 Fe2 O12 81.54(18) . .
O7 Fe2 Cl4 99.43(19) . .
O9 Fe2 Cl4 97.32(16) . .
O5 Fe2 Cl4 97.82(14) . .
O6 Fe2 Cl4 98.17(16) . .
O12 Fe2 Cl4 179.32(16) . .
O7 Fe2 Fe1 82.58(16) . .
O9 Fe2 Fe1 37.62(14) . .
O5 Fe2 Fe1 84.71(13) . .
O6 Fe2 Fe1 126.91(15) . .
O12 Fe2 Fe1 45.38(11) . .
Cl4 Fe2 Fe1 134.92(8) . .
O7 Fe2 Fe6 125.34(18) . .
O9 Fe2 Fe6 85.94(16) . .
O5 Fe2 Fe6 37.40(13) . .
O6 Fe2 Fe6 83.92(17) . .
O12 Fe2 Fe6 45.39(12) . .
Cl4 Fe2 Fe6 135.22(8) . .
Fe1 Fe2 Fe6 59.87(4) . .
O7 Fe2 Fe3 35.94(17) . 1_454
O9 Fe2 Fe3 83.57(13) . 1_454
O5 Fe2 Fe3 126.83(13) . 1_454
O6 Fe2 Fe3 84.59(13) . 1_454
O12 Fe2 Fe3 44.04(12) . 1_454
Cl4 Fe2 Fe3 135.35(8) . 1_454
Fe1 Fe2 Fe3 59.81(3) . 1_454
Fe6 Fe2 Fe3 89.43(4) . 1_454
O7 Fe2 Fe5 84.07(16) . .
O9 Fe2 Fe5 127.08(15) . .
O5 Fe2 Fe5 84.18(13) . .
O6 Fe2 Fe5 37.41(14) . .
O12 Fe2 Fe5 44.13(12) . .
Cl4 Fe2 Fe5 135.58(8) . .
Fe1 Fe2 Fe5 89.51(4) . .
Fe6 Fe2 Fe5 59.57(4) . .
Fe3 Fe2 Fe5 59.51(3) 1_454 .
O1 Fe3 O7 163.3(2) . 1_656
O1 Fe3 O10 88.4(2) . 1_656
O7 Fe3 O10 87.5(2) 1_656 1_656
O1 Fe3 O3 89.3(2) . .
O7 Fe3 O3 90.2(2) 1_656 .
O10 Fe3 O3 164.4(2) 1_656 .
O1 Fe3 O12 81.9(2) . 1_656
O7 Fe3 O12 81.5(2) 1_656 1_656
O10 Fe3 O12 82.59(19) 1_656 1_656
O3 Fe3 O12 81.80(19) . 1_656
O1 Fe3 Cl8 98.11(17) . .
O7 Fe3 Cl8 98.50(17) 1_656 .
O10 Fe3 Cl8 98.45(16) 1_656 .
O3 Fe3 Cl8 97.16(16) . .
O12 Fe3 Cl8 178.96(14) 1_656 .
O1 Fe3 Fe5 84.29(15) . 1_656
O7 Fe3 Fe5 85.32(15) 1_656 1_656
O10 Fe3 Fe5 127.24(15) 1_656 1_656
O3 Fe3 Fe5 37.16(15) . 1_656
O12 Fe3 Fe5 44.65(12) 1_656 1_656
Cl8 Fe3 Fe5 134.31(8) . 1_656
O1 Fe3 Fe1 83.83(15) . 1_656
O7 Fe3 Fe1 83.18(15) 1_656 1_656
O10 Fe3 Fe1 37.09(14) 1_656 1_656
O3 Fe3 Fe1 127.31(16) . 1_656
O12 Fe3 Fe1 45.50(12) 1_656 1_656
Cl8 Fe3 Fe1 135.54(8) . 1_656
Fe5 Fe3 Fe1 90.15(4) 1_656 1_656
O1 Fe3 Fe2 126.87(16) . 1_656
O7 Fe3 Fe2 36.55(15) 1_656 1_656
O10 Fe3 Fe2 84.34(13) 1_656 1_656
O3 Fe3 Fe2 84.69(16) . 1_656
O12 Fe3 Fe2 44.93(14) 1_656 1_656
Cl8 Fe3 Fe2 135.02(9) . 1_656
Fe5 Fe3 Fe2 60.43(4) 1_656 1_656
Fe1 Fe3 Fe2 60.01(4) 1_656 1_656
O1 Fe3 Fe4 36.09(15) . .
O7 Fe3 Fe4 127.29(15) 1_656 .
O10 Fe3 Fe4 84.03(15) 1_656 .
O3 Fe3 Fe4 85.05(18) . .
O12 Fe3 Fe4 45.86(14) 1_656 .
Cl8 Fe3 Fe4 134.20(9) . .
Fe5 Fe3 Fe4 60.63(4) 1_656 .
Fe1 Fe3 Fe4 60.01(4) 1_656 .
Fe2 Fe3 Fe4 90.78(4) 1_656 .
O1 Fe4 O4 90.9(2) . 4_567
O1 Fe4 O13 161.2(2) . 4_567
O4 Fe4 O13 86.7(2) 4_567 4_567
O1 Fe4 O2 87.2(2) . .
O4 Fe4 O2 162.7(2) 4_567 .
O13 Fe4 O2 89.6(2) 4_567 .
O1 Fe4 Cl5 99.92(19) . .
O4 Fe4 Cl5 97.94(17) 4_567 .
O13 Fe4 Cl5 98.85(17) 4_567 .
O2 Fe4 Cl5 99.36(19) . .
O1 Fe4 O12 79.4(2) . 1_656
O4 Fe4 O12 82.17(19) 4_567 1_656
O13 Fe4 O12 81.82(19) 4_567 1_656
O2 Fe4 O12 80.5(2) . 1_656
Cl5 Fe4 O12 179.33(15) . 1_656
O1 Fe4 Fe1 83.14(16) . 1_656
O4 Fe4 Fe1 36.87(15) 4_567 1_656
O13 Fe4 Fe1 83.81(14) 4_567 1_656
O2 Fe4 Fe1 125.87(18) . 1_656
Cl5 Fe4 Fe1 134.76(8) . 1_656
O12 Fe4 Fe1 45.33(11) 1_656 1_656
O1 Fe4 Fe3 35.46(18) . .
O4 Fe4 Fe3 85.67(16) 4_567 .
O13 Fe4 Fe3 125.78(16) 4_567 .
O2 Fe4 Fe3 82.83(17) . .
Cl5 Fe4 Fe3 135.37(8) . .
O12 Fe4 Fe3 43.96(12) 1_656 .
Fe1 Fe4 Fe3 59.73(4) 1_656 .
O1 Fe4 Fe6 124.56(18) . 1_656
O4 Fe4 Fe6 82.65(15) 4_567 1_656
O13 Fe4 Fe6 36.68(15) 4_567 1_656
O2 Fe4 Fe6 84.24(18) . 1_656
Cl5 Fe4 Fe6 135.52(9) . 1_656
O12 Fe4 Fe6 45.14(12) 1_656 1_656
Fe1 Fe4 Fe6 59.71(3) 1_656 1_656
Fe3 Fe4 Fe6 89.10(5) . 1_656
O1 Fe4 Fe5 82.70(16) . 1_656
O4 Fe4 Fe5 126.03(16) 4_567 1_656
O13 Fe4 Fe5 83.70(14) 4_567 1_656
O2 Fe4 Fe5 36.64(18) . 1_656
Cl5 Fe4 Fe5 135.99(8) . 1_656
O12 Fe4 Fe5 43.93(11) 1_656 1_656
Fe1 Fe4 Fe5 89.24(4) 1_656 1_656
Fe3 Fe4 Fe5 59.33(4) . 1_656
Fe6 Fe4 Fe5 59.31(4) 1_656 1_656
O11 Fe5 O3 164.5(2) . 1_454
O11 Fe5 O2 90.2(2) . 1_454
O3 Fe5 O2 88.1(2) 1_454 1_454
O11 Fe5 O6 88.3(2) . .
O3 Fe5 O6 89.4(2) 1_454 .
O2 Fe5 O6 165.4(2) 1_454 .
O11 Fe5 O12 82.63(19) . .
O3 Fe5 O12 81.83(19) 1_454 .
O2 Fe5 O12 82.9(2) 1_454 .
O6 Fe5 O12 82.47(19) . .
O11 Fe5 Cl6 98.08(16) . .
O3 Fe5 Cl6 97.45(16) 1_454 .
O2 Fe5 Cl6 97.21(17) 1_454 .
O6 Fe5 Cl6 97.36(16) . .
O12 Fe5 Cl6 179.26(15) . .
O11 Fe5 Fe3 126.99(15) . 1_454
O3 Fe5 Fe3 37.48(15) 1_454 1_454
O2 Fe5 Fe3 84.00(16) 1_454 1_454
O6 Fe5 Fe3 85.31(13) . 1_454
O12 Fe5 Fe3 44.35(12) . 1_454
Cl6 Fe5 Fe3 134.93(8) . 1_454
O11 Fe5 Fe6 36.98(15) . .
O3 Fe5 Fe6 127.48(15) 1_454 .
O2 Fe5 Fe6 85.58(16) 1_454 .
O6 Fe5 Fe6 84.53(16) . .
O12 Fe5 Fe6 45.65(12) . .
Cl6 Fe5 Fe6 135.07(8) . .
Fe3 Fe5 Fe6 90.00(4) 1_454 .
O11 Fe5 Fe2 84.23(16) . .
O3 Fe5 Fe2 84.60(17) 1_454 .
O2 Fe5 Fe2 127.67(16) 1_454 .
O6 Fe5 Fe2 37.74(14) . .
O12 Fe5 Fe2 44.73(13) . .
Cl6 Fe5 Fe2 135.10(9) . .
Fe3 Fe5 Fe2 60.07(4) 1_454 .
Fe6 Fe5 Fe2 60.01(4) . .
O11 Fe5 Fe4 84.52(15) . 1_454
O3 Fe5 Fe4 84.76(17) 1_454 1_454
O2 Fe5 Fe4 37.46(15) 1_454 1_454
O6 Fe5 Fe4 127.97(14) . 1_454
O12 Fe5 Fe4 45.51(13) . 1_454
Cl6 Fe5 Fe4 134.67(9) . 1_454
Fe3 Fe5 Fe4 60.04(4) 1_454 1_454
Fe6 Fe5 Fe4 60.16(4) . 1_454
Fe2 Fe5 Fe4 90.23(4) . 1_454
O13 Fe6 O11 89.6(2) 4_466 .
O13 Fe6 O8 88.7(2) 4_466 4_466
O11 Fe6 O8 164.1(2) . 4_466
O13 Fe6 O5 165.3(2) 4_466 .
O11 Fe6 O5 88.9(2) . .
O8 Fe6 O5 88.8(2) 4_466 .
O13 Fe6 O12 83.0(2) 4_466 .
O11 Fe6 O12 81.18(18) . .
O8 Fe6 O12 82.93(18) 4_466 .
O5 Fe6 O12 82.32(19) . .
O13 Fe6 Cl7 97.08(18) 4_466 .
O11 Fe6 Cl7 98.07(16) . .
O8 Fe6 Cl7 97.82(16) 4_466 .
O5 Fe6 Cl7 97.64(15) . .
O12 Fe6 Cl7 179.25(14) . .
O13 Fe6 Fe5 85.17(14) 4_466 .
O11 Fe6 Fe5 36.56(14) . .
O8 Fe6 Fe5 127.55(15) 4_466 .
O5 Fe6 Fe5 84.88(13) . .
O12 Fe6 Fe5 44.62(11) . .
Cl7 Fe6 Fe5 134.63(7) . .
O13 Fe6 Fe1 84.38(16) 4_466 .
O11 Fe6 Fe1 126.63(15) . .
O8 Fe6 Fe1 37.48(14) 4_466 .
O5 Fe6 Fe1 84.80(13) . .
O12 Fe6 Fe1 45.45(11) . .
Cl7 Fe6 Fe1 135.30(7) . .
Fe5 Fe6 Fe1 90.07(4) . .
O13 Fe6 Fe2 127.92(17) 4_466 .
O11 Fe6 Fe2 84.29(16) . .
O8 Fe6 Fe2 84.35(16) 4_466 .
O5 Fe6 Fe2 37.36(13) . .
O12 Fe6 Fe2 44.97(13) . .
Cl7 Fe6 Fe2 134.99(8) . .
Fe5 Fe6 Fe2 60.42(4) . .
Fe1 Fe6 Fe2 60.01(4) . .
O13 Fe6 Fe4 37.24(17) 4_466 1_454
O11 Fe6 Fe4 84.55(14) . 1_454
O8 Fe6 Fe4 84.52(14) 4_466 1_454
O5 Fe6 Fe4 128.04(14) . 1_454
O12 Fe6 Fe4 45.72(13) . 1_454
Cl7 Fe6 Fe4 134.32(9) . 1_454
Fe5 Fe6 Fe4 60.53(4) . 1_454
Fe1 Fe6 Fe4 59.91(4) . 1_454
Fe2 Fe6 Fe4 90.68(4) . 1_454
C25 O1 Fe3 118.2(5) . .
C25 O1 Fe4 115.1(5) . .
Fe3 O1 Fe4 108.5(3) . .
C26 O2 Fe5 118.9(6) . 1_656
C26 O2 Fe4 116.3(5) . .
Fe5 O2 Fe4 105.9(3) 1_656 .
C24 O3 Fe5 118.1(5) . 1_656
C24 O3 Fe3 116.3(5) . .
Fe5 O3 Fe3 105.4(2) 1_656 .
C8 O4 Fe1 117.2(4) . 4_665
C8 O4 Fe4 119.6(5) . 4_564
Fe1 O4 Fe4 106.1(2) 4_665 4_564
C16 O5 Fe2 118.6(4) . .
C16 O5 Fe6 116.8(5) . .
Fe2 O5 Fe6 105.2(2) . .
C17 O6 Fe5 118.4(5) . .
C17 O6 Fe2 116.6(5) . .
Fe5 O6 Fe2 104.9(2) . .
C31 O7 Fe3 119.9(5) . 1_454
C31 O7 Fe2 117.8(4) . .
Fe3 O7 Fe2 107.5(3) 1_454 .
C7 O8 Fe6 115.7(5) . 4_665
C7 O8 Fe1 120.1(5) . 4_665
Fe6 O8 Fe1 105.0(2) 4_665 4_665
C32 O9 Fe2 118.8(5) . .
C32 O9 Fe1 119.2(4) . .
Fe2 O9 Fe1 105.2(2) . .
C33 O10 Fe1 118.0(4) . .
C33 O10 Fe3 117.4(4) . 1_454
Fe1 O10 Fe3 105.7(2) . 1_454
C15 O11 Fe5 118.8(5) . .
C15 O11 Fe6 115.5(5) . .
Fe5 O11 Fe6 106.5(2) . .
Fe3 O12 Fe5 91.00(17) 1_454 .
Fe3 O12 Fe2 91.03(19) 1_454 .
Fe5 O12 Fe2 91.14(19) . .
Fe3 O12 Fe1 90.25(17) 1_454 .
Fe5 O12 Fe1 178.5(3) . .
Fe2 O12 Fe1 89.59(16) . .
Fe3 O12 Fe6 179.0(3) 1_454 .
Fe5 O12 Fe6 89.73(17) . .
Fe2 O12 Fe6 89.64(18) . .
Fe1 O12 Fe6 89.02(17) . .
Fe3 O12 Fe4 90.18(18) 1_454 1_454
Fe5 O12 Fe4 90.56(16) . 1_454
Fe2 O12 Fe4 177.9(2) . 1_454
Fe1 O12 Fe4 88.69(18) . 1_454
Fe6 O12 Fe4 89.13(18) . 1_454
C9 O13 Fe6 115.9(5) . 4_665
C9 O13 Fe4 117.3(5) . 4_564
Fe6 O13 Fe4 106.1(3) 4_665 4_564
C35 O14 Fe7 126.9(7) . .
C37 O15 Fe7 125.3(8) . .
C38 N1 C19 118.6(8) . .
C38 N1 Cu1 124.4(7) . .
C19 N1 Cu1 116.5(6) . .
C12 N2 C13 113.9(8) . .
C12 N2 Cu1 129.0(8) . .
C13 N2 Cu1 117.0(8) . .
C4 N3 C5 116.5(11) . .
C4 N3 Fe7 122.1(8) . .
C5 N3 Fe7 121.3(9) . .
C34 N4 C39 114.5(9) . .
C34 N4 Fe7 120.0(8) . .
C39 N4 Fe7 125.0(7) . .
C37 N5 C40 121.1(11) . .
C37 N5 H5B 119.9 . .
C40 N5 H5B 119.0 . .
C35 N6 C36 121.3(10) . .
C35 N6 H6A 118.9 . .
C36 N6 H6A 119.8 . .
C2 C1 C4 119.4(10) . .
C2 C1 H1A 120.3 . .
C4 C1 H1A 120.3 . .
C1 C2 C3 114.6(9) . .
C1 C2 C6 126.4(9) . .
C3 C2 C6 118.5(9) . .
C2 C3 C5 119.5(11) . .
C2 C3 H3A 120.3 . .
C5 C3 H3A 120.3 . .
N3 C4 C1 124.9(11) . .
N3 C4 H4A 117.6 . .
C1 C4 H4A 117.6 . .
N3 C5 C3 125.0(13) . .
N3 C5 H5A 117.5 . .
C3 C5 H5A 117.5 . .
C2 C6 C9 110.6(8) . .
C2 C6 C8 107.4(7) . .
C9 C6 C8 112.5(7) . .
C2 C6 C7 102.7(6) . .
C9 C6 C7 110.6(7) . .
C8 C6 C7 112.5(7) . .
O8 C7 C6 110.9(6) . .
O8 C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
O8 C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
O4 C8 C6 111.7(6) . .
O4 C8 H8A 109.3 . .
C6 C8 H8A 109.3 . .
O4 C8 H8B 109.3 . .
C6 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
O13 C9 C6 115.3(8) . .
O13 C9 H9A 108.5 . .
C6 C9 H9A 108.5 . .
O13 C9 H9B 108.5 . .
C6 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C14 C10 C11 117.1(9) . .
C14 C10 C18 121.6(10) . .
C11 C10 C18 121.3(8) . .
C10 C11 C12 118.9(10) . .
C10 C11 H11A 120.5 . .
C12 C11 H11A 120.5 . .
N2 C12 C11 125.0(10) . .
N2 C12 H12A 117.5 . .
C11 C12 H12A 117.5 . .
N2 C13 C14 125.2(10) . .
N2 C13 H13A 117.4 . .
C14 C13 H13A 117.4 . .
C10 C14 C13 119.0(11) . .
C10 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
O11 C15 C18 113.7(7) . .
O11 C15 H15A 108.8 . .
C18 C15 H15A 108.8 . .
O11 C15 H15B 108.8 . .
C18 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
O5 C16 C18 111.4(6) . .
O5 C16 H16A 109.3 . .
C18 C16 H16A 109.3 . .
O5 C16 H16B 109.3 . .
C18 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
O6 C17 C18 112.4(7) . .
O6 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
O6 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
C15 C18 C17 113.3(8) . .
C15 C18 C10 105.6(8) . .
C17 C18 C10 111.5(8) . .
C15 C18 C16 111.2(8) . .
C17 C18 C16 110.9(8) . .
C10 C18 C16 103.9(7) . .
C20 C19 N1 123.7(9) . .
C20 C19 H19A 118.1 . .
N1 C19 H19A 118.1 . .
C19 C20 C21 119.3(9) . .
C19 C20 H20A 120.3 . .
C21 C20 H20A 120.3 . .
C20 C21 C22 115.9(8) . .
C20 C21 C23 121.8(8) . .
C22 C21 C23 122.2(8) . .
C21 C22 C38 123.2(10) . .
C21 C22 H22A 118.4 . .
C38 C22 H22A 118.4 . .
C26 C23 C25 113.0(8) . .
C26 C23 C21 112.1(7) . .
C25 C23 C21 104.5(7) . .
C26 C23 C24 111.4(7) . .
C25 C23 C24 110.7(7) . .
C21 C23 C24 104.7(7) . .
O3 C24 C23 114.1(7) . .
O3 C24 H24A 108.7 . .
C23 C24 H24A 108.7 . .
O3 C24 H24B 108.7 . .
C23 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O1 C25 C23 111.1(7) . .
O1 C25 H25A 109.4 . .
C23 C25 H25A 109.4 . .
O1 C25 H25B 109.4 . .
C23 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
O2 C26 C23 112.5(7) . .
O2 C26 H26A 109.1 . .
C23 C26 H26A 109.1 . .
O2 C26 H26B 109.1 . .
C23 C26 H26B 109.1 . .
H26A C26 H26B 107.8 . .
C30 C27 C29 116.6(9) . .
C30 C27 C28 122.1(9) . .
C29 C27 C28 121.3(8) . .
C27 C28 C31 111.4(7) . .
C27 C28 C33 102.1(6) . .
C31 C28 C33 111.9(6) . .
C27 C28 C32 113.0(7) . .
C31 C28 C32 108.7(6) . .
C33 C28 C32 109.6(6) . .
C27 C29 C34 119.9(10) . .
C27 C29 H29A 120.1 . .
C34 C29 H29A 120.1 . .
C27 C30 C39 121.4(12) . .
C27 C30 H30A 119.3 . .
C39 C30 H30A 119.3 . .
O7 C31 C28 111.4(6) . .
O7 C31 H31A 109.4 . .
C28 C31 H31A 109.4 . .
O7 C31 H31B 109.4 . .
C28 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
O9 C32 C28 112.2(6) . .
O9 C32 H32A 109.2 . .
C28 C32 H32A 109.2 . .
O9 C32 H32B 109.2 . .
C28 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
O10 C33 C28 113.8(6) . .
O10 C33 H33A 108.8 . .
C28 C33 H33A 108.8 . .
O10 C33 H33B 108.8 . .
C28 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
N4 C34 C29 124.6(11) . .
N4 C34 H34A 117.7 . .
C29 C34 H34A 117.7 . .
O14 C35 N6 122.3(11) . .
N6 C36 H36A 109.5 . .
N6 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N6 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O15 C37 N5 121.9(11) . .
N1 C38 C22 118.5(10) . .
N1 C38 H38A 120.8 . .
C22 C38 H38A 120.8 . .
N4 C39 C30 122.3(10) . .
N4 C39 H39A 118.9 . .
C30 C39 H39A 118.9 . .
N5 C40 H40A 109.5 . .
N5 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N5 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I3 Cu1 2.6269(16) 3
I3 Cu1 2.6518(17) .
Cu1 N2 1.999(8) .
Cu1 N1 2.050(8) .
Cu1 Cu1 2.508(2) 3
Cu1 I3 2.6269(16) 3
Fe7 N3 2.091(8) .
Fe7 O15 2.096(6) .
Fe7 O14 2.098(7) .
Fe7 N4 2.147(8) .
Fe7 O1W 2.364(10) .
Fe7 O2W 2.371(9) .
Fe1 O4 1.994(5) 4_466
Fe1 O10 1.995(5) .
Fe1 O8 2.008(5) 4_466
Fe1 O9 2.019(5) .
Fe1 O12 2.272(5) .
Fe1 Cl1 2.274(2) .
Fe1 Fe3 3.1849(16) 1_454
Fe1 Fe6 3.1871(16) .
Fe1 Fe2 3.1915(16) .
Fe1 Fe4 3.1938(16) 1_454
Fe2 O7 1.996(5) .
Fe2 O9 1.998(5) .
Fe2 O5 2.009(5) .
Fe2 O6 2.032(5) .
Fe2 O12 2.258(5) .
Fe2 Cl4 2.261(3) .
Fe2 Fe6 3.1951(18) .
Fe2 Fe3 3.1967(16) 1_454
Fe2 Fe5 3.2081(17) .
Fe3 O1 1.958(6) .
Fe3 O7 1.967(6) 1_656
Fe3 O10 2.001(5) 1_656
Fe3 O3 2.006(5) .
Fe3 O12 2.223(5) 1_656
Fe3 Cl8 2.276(3) .
Fe3 Fe5 3.1788(16) 1_656
Fe3 Fe1 3.1849(16) 1_656
Fe3 Fe2 3.1967(16) 1_656
Fe3 Fe4 3.2017(18) .
Fe4 O1 1.988(6) .
Fe4 O4 2.003(5) 4_567
Fe4 O13 2.021(6) 4_567
Fe4 O2 2.037(5) .
Fe4 Cl5 2.251(3) .
Fe4 O12 2.298(5) 1_656
Fe4 Fe1 3.1938(16) 1_656
Fe4 Fe6 3.2087(17) 1_656
Fe4 Fe5 3.2207(17) 1_656
Fe5 O11 1.976(5) .
Fe5 O3 1.991(5) 1_454
Fe5 O2 1.999(6) 1_454
Fe5 O6 2.016(5) .
Fe5 O12 2.234(5) .
Fe5 Cl6 2.273(2) .
Fe5 Fe3 3.1789(16) 1_454
Fe5 Fe6 3.1809(16) .
Fe5 Fe4 3.2206(17) 1_454
Fe6 O13 1.995(5) 4_466
Fe6 O11 1.995(5) .
Fe6 O8 2.008(5) 4_466
Fe6 O5 2.011(5) .
Fe6 O12 2.275(5) .
Fe6 Cl7 2.288(3) .
Fe6 Fe4 3.2086(17) 1_454
O1 C25 1.494(10) .
O2 C26 1.442(9) .
O2 Fe5 1.999(6) 1_656
O3 C24 1.381(10) .
O3 Fe5 1.991(5) 1_656
O4 C8 1.440(9) .
O4 Fe1 1.994(5) 4_665
O4 Fe4 2.003(5) 4_564
O5 C16 1.439(8) .
O6 C17 1.440(10) .
O7 C31 1.430(9) .
O7 Fe3 1.967(6) 1_454
O8 C7 1.452(10) .
O8 Fe6 2.008(5) 4_665
O8 Fe1 2.008(5) 4_665
O9 C32 1.420(9) .
O10 C33 1.425(9) .
O10 Fe3 2.001(5) 1_454
O11 C15 1.430(9) .
O12 Fe3 2.223(5) 1_454
O12 Fe4 2.298(5) 1_454
O13 C9 1.420(10) .
O13 Fe6 1.995(5) 4_665
O13 Fe4 2.021(6) 4_564
O14 C35 1.280(12) .
O15 C37 1.207(14) .
N1 C38 1.340(12) .
N1 C19 1.373(12) .
N2 C12 1.296(13) .
N2 C13 1.343(15) .
N3 C4 1.251(14) .
N3 C5 1.299(15) .
N4 C34 1.316(14) .
N4 C39 1.335(12) .
N5 C37 1.314(15) .
N5 C40 1.410(18) .
N5 H5B 0.8599 .
N6 C35 1.334(15) .
N6 C36 1.412(16) .
N6 H6A 0.8599 .
C1 C2 1.376(14) .
C1 C4 1.487(16) .
C1 H1A 0.9300 .
C2 C3 1.397(15) .
C2 C6 1.508(12) .
C3 C5 1.447(18) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C9 1.510(11) .
C6 C8 1.526(11) .
C6 C7 1.538(12) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C14 1.354(13) .
C10 C11 1.375(14) .
C10 C18 1.554(12) .
C11 C12 1.396(12) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.383(14) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C18 1.521(13) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.570(12) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.547(13) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C19 C20 1.372(13) .
C19 H19A 0.9300 .
C20 C21 1.389(13) .
C20 H20A 0.9300 .
C21 C22 1.391(14) .
C21 C23 1.553(10) .
C22 C38 1.411(14) .
C22 H22A 0.9300 .
C23 C26 1.483(11) .
C23 C25 1.526(12) .
C23 C24 1.604(13) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C30 1.322(13) .
C27 C29 1.345(13) .
C27 C28 1.502(11) .
C28 C31 1.572(11) .
C28 C33 1.580(11) .
C28 C32 1.595(11) .
C29 C34 1.360(15) .
C29 H29A 0.9300 .
C30 C39 1.371(14) .
C30 H30A 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
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
1 -0.360 -0.008 0.226 5573.9 -107.1
