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#$Date: 2023-05-05 04:35:09 +0300 (Fri, 05 May 2023) $
#$Revision: 283221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712203.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_7712203
loop_
_publ_author_name
'Resendiz-Lara, Diego A'
'Rosas-Sánchez, Alfredo'
'Hashizume, Daisuke'
'Barquera-Lozada, José E'
'Toscano, R. Alfredo'
'López-Cortés, José G'
'Ortega-Alfaro, M Carmen'
_publ_section_title
;
 Synthesis of
 (μ²,η³-allyl-η⁵-oxapentadienyl)diiron
 pentacarbonyl complexes, an unusual reaction product from
 η⁴-(vinylketene)Fe(CO)₃ complexes: structure
 and electron density distribution analysis.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2722
_journal_page_last               2734
_journal_paper_doi               10.1039/d2dt03700a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C24 H18 Fe2 O4, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C24.25 H18.5 Cl0.5 Fe2 O4'
_chemical_formula_weight         503.31
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.8530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2932(8)
_cell_length_b                   11.1212(6)
_cell_length_c                   13.2838(7)
_cell_measurement_reflns_used    5618
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.26
_cell_volume                     2277.9(2)
_computing_cell_refinement       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2014)'
_computing_molecular_graphics    'SHELXLe (Hübschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.074
_platon_squeeze_details
;
The presence of CH2Cl2 solvent molecules used in the re-crystallization 
could be seen by the residual peaks located in the open channels around 
the  Wyckoff positions b (0.500  0.000  0.000 and 0.500  0.500  0.500). 
Unfortunately, they were statistically and orientationally disordered so 
badly that it could not be modeled even with restraints. Consequently, 
SQUEEZE (from PLATON:A. L. Spek, Acta Cryst. 2015, C71, 9) was used to 
calculate the void space, the electron count and to get a new HKL file. 
According to the SQUEEZE results, a total number of 1 CH2Cl2 
(42 electrons) was considered per unit cell. All parameters reported in 
the CIF take the solvent molecules into account, leading to 
FORMU01_ALERT_2, CELLZ01_ALERT_1 and PLAT051_ALERT_1 alerts in the 
checkCIF report
;
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0673P)²+0.1631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2741
_reflns_number_total             4143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03700a2.cif
_cod_data_source_block           Compound_3b_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7712202--7712205.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24.25 H18.50 Cl0.50 Fe2 O4'
_cod_database_code               7712203
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.906
_platon_squeeze_void_probe_radius 1.20
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24521(3) 0.29519(6) 0.21846(4) 0.0474(2) Uani 1 1 d . . . . .
Fe2 Fe -0.08874(3) 0.23972(6) 0.10269(5) 0.0494(2) Uani 1 1 d . . . . .
O1 O 0.13829(19) 0.2729(3) -0.0111(2) 0.0676(9) Uani 1 1 d . . . . .
O2 O 0.3144(2) 0.3596(4) 0.4479(3) 0.1000(12) Uani 1 1 d . . . . .
O3 O 0.4051(2) 0.2478(4) 0.1690(3) 0.1000(13) Uani 1 1 d . . . . .
O4 O 0.2232(3) 0.5498(4) 0.1634(3) 0.1001(12) Uani 1 1 d . . . . .
C1 C 0.1583(2) 0.2617(4) 0.0834(3) 0.0490(10) Uani 1 1 d . . . . .
C2 C 0.1139(2) 0.2357(4) 0.1610(3) 0.0435(9) Uani 1 1 d . . . . .
C3 C 0.1620(2) 0.1610(3) 0.2433(3) 0.0446(9) Uani 1 1 d . . . . .
H3 H 0.149219 0.157230 0.310445 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2345(2) 0.0993(4) 0.2317(3) 0.0478(10) Uani 1 1 d . . . . .
H4 H 0.220369 0.059819 0.162160 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0354(2) 0.3024(3) 0.1596(3) 0.0434(9) Uani 1 1 d . . . . .
C6 C -0.0161(2) 0.3751(4) 0.0738(3) 0.0541(11) Uani 1 1 d . . . . .
H6 H -0.004983 0.389954 0.006671 0.065 Uiso 1 1 calc R U . . .
C7 C -0.0855(3) 0.4226(4) 0.1031(3) 0.0606(12) Uani 1 1 d . . . . .
H7 H -0.131228 0.475484 0.059304 0.073 Uiso 1 1 calc R U . . .
C8 C -0.0784(3) 0.3805(4) 0.2042(3) 0.0646(12) Uani 1 1 d . . . . .
H8 H -0.118361 0.398615 0.243710 0.078 Uiso 1 1 calc R U . . .
C9 C -0.0046(3) 0.3052(4) 0.2395(3) 0.0563(11) Uani 1 1 d . . . . .
H9 H 0.015607 0.262956 0.307868 0.068 Uiso 1 1 calc R U . . .
C10 C -0.0849(5) 0.0601(7) 0.0676(7) 0.0766(19) Uani 0.726(9) 1 d D U P A 1
H10 H -0.035774 0.014405 0.073684 0.092 Uiso 0.726(9) 1 calc R U P A 1
C11 C -0.1339(5) 0.1299(9) -0.0226(7) 0.0886(18) Uani 0.726(9) 1 d D U P A 1
H11 H -0.121801 0.136701 -0.086222 0.106 Uiso 0.726(9) 1 calc R U P A 1
C12 C -0.2021(5) 0.1859(9) 0.0000(8) 0.0897(18) Uani 0.726(9) 1 d D U P A 1
H12 H -0.243952 0.235077 -0.045739 0.108 Uiso 0.726(9) 1 calc R U P A 1
C13 C -0.1964(5) 0.1541(7) 0.1060(7) 0.0822(18) Uani 0.726(9) 1 d D U P A 1
H13 H -0.232679 0.181204 0.142771 0.099 Uiso 0.726(9) 1 calc R U P A 1
C14 C -0.1262(4) 0.0746(6) 0.1450(8) 0.0773(18) Uani 0.726(9) 1 d D U P A 1
H14 H -0.109608 0.037518 0.211320 0.093 Uiso 0.726(9) 1 calc R U P A 1
C10B C -0.0933(10) 0.0986(16) -0.0037(18) 0.081(3) Uani 0.274(9) 1 d D U P A 2
H10B H -0.044846 0.071114 -0.019354 0.097 Uiso 0.274(9) 1 calc R U P A 2
C11B C -0.1531(12) 0.1902(18) -0.0593(14) 0.082(3) Uani 0.274(9) 1 d D U P A 2
H11B H -0.149732 0.232792 -0.118108 0.098 Uiso 0.274(9) 1 calc R U P A 2
C12B C -0.2166(12) 0.2051(18) -0.0116(19) 0.086(3) Uani 0.274(9) 1 d D U P A 2
H12B H -0.262658 0.258938 -0.032440 0.103 Uiso 0.274(9) 1 calc R U P A 2
C13B C -0.1983(13) 0.1230(19) 0.0750(18) 0.085(2) Uani 0.274(9) 1 d D U P A 2
H13B H -0.230637 0.113416 0.120764 0.102 Uiso 0.274(9) 1 calc R U P A 2
C14B C -0.1229(13) 0.0589(16) 0.0792(18) 0.086(2) Uani 0.274(9) 1 d D U P A 2
H14B H -0.096781 -0.000192 0.128720 0.103 Uiso 0.274(9) 1 calc R U P A 2
C15 C 0.2949(2) 0.0266(4) 0.3163(3) 0.0527(10) Uani 1 1 d . . . . .
C16 C 0.3047(3) 0.0395(4) 0.4245(3) 0.0631(12) Uani 1 1 d . . . . .
H16 H 0.272616 0.097244 0.446272 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3619(3) -0.0335(5) 0.4990(4) 0.0823(16) Uani 1 1 d . . . . .
H17 H 0.367713 -0.023766 0.570460 0.099 Uiso 1 1 calc R U . . .
C18 C 0.4104(3) -0.1199(6) 0.4708(5) 0.0911(18) Uani 1 1 d . . . . .
C19 C 0.4007(3) -0.1342(6) 0.3638(5) 0.1006(19) Uani 1 1 d . . . . .
H19 H 0.432426 -0.193200 0.343215 0.121 Uiso 1 1 calc R U . . .
C20 C 0.3443(3) -0.0617(5) 0.2871(4) 0.0782(15) Uani 1 1 d . . . . .
H20 H 0.339236 -0.071798 0.215878 0.094 Uiso 1 1 calc R U . . .
C21 C 0.4719(4) -0.2031(7) 0.5528(6) 0.149(3) Uani 1 1 d . . . . .
H21A H 0.499684 -0.257018 0.517538 0.224 Uiso 1 1 calc R U . . .
H21B H 0.514982 -0.155909 0.603892 0.224 Uiso 1 1 calc R U . . .
H21C H 0.439495 -0.248722 0.588540 0.224 Uiso 1 1 calc R U . . .
C22 C 0.2881(3) 0.3297(4) 0.3616(4) 0.0641(12) Uani 1 1 d . . . . .
C23 C 0.3434(3) 0.2685(4) 0.1890(3) 0.0639(13) Uani 1 1 d . . . . .
C24 C 0.2316(3) 0.4507(5) 0.1867(3) 0.0639(12) 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'
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
C24 Fe1 C23 99.3(2) . . ?
C24 Fe1 C22 91.1(2) . . ?
C23 Fe1 C22 101.09(19) . . ?
C24 Fe1 C1 88.23(19) . . ?
C23 Fe1 C1 101.78(18) . . ?
C22 Fe1 C1 156.92(18) . . ?
C24 Fe1 C3 133.42(18) . . ?
C23 Fe1 C3 125.50(19) . . ?
C22 Fe1 C3 91.97(17) . . ?
C1 Fe1 C3 72.15(15) . . ?
C24 Fe1 C2 100.55(18) . . ?
C23 Fe1 C2 137.28(18) . . ?
C22 Fe1 C2 115.88(17) . . ?
C1 Fe1 C2 41.98(14) . . ?
C3 Fe1 C2 38.37(13) . . ?
C24 Fe1 C4 167.67(18) . . ?
C23 Fe1 C4 87.27(18) . . ?
C22 Fe1 C4 97.90(18) . . ?
C1 Fe1 C4 80.18(16) . . ?
C3 Fe1 C4 38.34(13) . . ?
C2 Fe1 C4 67.94(14) . . ?
C12 Fe2 C11 40.6(3) . . ?
C12 Fe2 C13 41.6(3) . . ?
C11 Fe2 C13 68.9(3) . . ?
C12 Fe2 C9 158.0(3) . . ?
C11 Fe2 C9 157.7(3) . . ?
C13 Fe2 C9 119.6(3) . . ?
C12 Fe2 C6 124.1(3) . . ?
C11 Fe2 C6 112.1(3) . . ?
C13 Fe2 C6 157.5(3) . . ?
C9 Fe2 C6 68.60(17) . . ?
C12 Fe2 C7 108.6(3) . . ?
C11 Fe2 C7 127.9(3) . . ?
C13 Fe2 C7 119.7(3) . . ?
C9 Fe2 C7 68.19(17) . . ?
C6 Fe2 C7 40.66(15) . . ?
C12 Fe2 C8 122.8(3) . . ?
C11 Fe2 C8 161.5(3) . . ?
C13 Fe2 C8 103.6(3) . . ?
C9 Fe2 C8 40.74(15) . . ?
C6 Fe2 C8 68.03(18) . . ?
C7 Fe2 C8 39.98(16) . . ?
C12 Fe2 C5 160.3(3) . . ?
C11 Fe2 C5 124.7(3) . . ?
C13 Fe2 C5 157.3(3) . . ?
C9 Fe2 C5 40.72(15) . . ?
C6 Fe2 C5 41.10(14) . . ?
C7 Fe2 C5 68.63(16) . . ?
C8 Fe2 C5 68.42(16) . . ?
C12 Fe2 C10 69.1(3) . . ?
C11 Fe2 C10 41.4(3) . . ?
C13 Fe2 C10 68.6(3) . . ?
C9 Fe2 C10 119.4(3) . . ?
C6 Fe2 C10 128.1(2) . . ?
C7 Fe2 C10 165.6(3) . . ?
C8 Fe2 C10 153.4(3) . . ?
C5 Fe2 C10 108.5(2) . . ?
C12 Fe2 C14 68.4(3) . . ?
C11 Fe2 C14 67.9(4) . . ?
C13 Fe2 C14 40.3(2) . . ?
C9 Fe2 C14 104.4(3) . . ?
C6 Fe2 C14 162.2(2) . . ?
C7 Fe2 C14 153.7(3) . . ?
C8 Fe2 C14 118.1(3) . . ?
C5 Fe2 C14 123.1(2) . . ?
C10 Fe2 C14 39.9(3) . . ?
C9 Fe2 C14B 123.5(6) . . ?
C6 Fe2 C14B 146.4(7) . . ?
C7 Fe2 C14B 166.2(5) . . ?
C8 Fe2 C14B 143.3(7) . . ?
C5 Fe2 C14B 124.8(5) . . ?
C9 Fe2 C10B 137.7(5) . . ?
C6 Fe2 C10B 108.9(6) . . ?
C7 Fe2 C10B 138.2(7) . . ?
C8 Fe2 C10B 176.8(5) . . ?
C5 Fe2 C10B 108.7(4) . . ?
C14B Fe2 C10B 39.4(5) . . ?
O1 C1 C2 136.8(4) . . ?
O1 C1 Fe1 145.5(3) . . ?
C2 C1 Fe1 76.4(2) . . ?
C3 C2 C1 112.9(3) . . ?
C3 C2 C5 125.1(3) . . ?
C1 C2 C5 121.0(3) . . ?
C3 C2 Fe1 70.1(2) . . ?
C1 C2 Fe1 61.6(2) . . ?
C5 C2 Fe1 128.0(3) . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 Fe1 71.5(2) . . ?
C4 C3 Fe1 74.1(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
Fe1 C3 H3 120.5 . . ?
C3 C4 C15 123.9(3) . . ?
C3 C4 Fe1 67.6(2) . . ?
C15 C4 Fe1 123.6(3) . . ?
C3 C4 H4 111.7 . . ?
C15 C4 H4 111.7 . . ?
Fe1 C4 H4 111.7 . . ?
C9 C5 C6 106.9(3) . . ?
C9 C5 C2 127.6(4) . . ?
C6 C5 C2 125.4(3) . . ?
C9 C5 Fe2 69.1(2) . . ?
C6 C5 Fe2 69.0(2) . . ?
C2 C5 Fe2 125.8(3) . . ?
C7 C6 C5 108.0(3) . . ?
C7 C6 Fe2 69.9(2) . . ?
C5 C6 Fe2 69.9(2) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
Fe2 C6 H6 126.0 . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 Fe2 70.2(3) . . ?
C6 C7 Fe2 69.4(3) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe2 C7 H7 125.8 . . ?
C7 C8 C9 108.4(4) . . ?
C7 C8 Fe2 69.9(3) . . ?
C9 C8 Fe2 69.2(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe2 C8 H8 125.8 . . ?
C8 C9 C5 108.3(4) . . ?
C8 C9 Fe2 70.1(2) . . ?
C5 C9 Fe2 70.2(2) . . ?
C8 C9 H9 125.9 . . ?
C5 C9 H9 125.9 . . ?
Fe2 C9 H9 125.9 . . ?
C14 C10 C11 106.3(7) . . ?
C14 C10 Fe2 70.5(4) . . ?
C11 C10 Fe2 67.3(4) . . ?
C14 C10 H10 126.8 . . ?
C11 C10 H10 126.8 . . ?
Fe2 C10 H10 126.8 . . ?
C12 C11 C10 109.2(8) . . ?
C12 C11 Fe2 69.6(6) . . ?
C10 C11 Fe2 71.3(5) . . ?
C12 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
Fe2 C11 H11 125.2 . . ?
C11 C12 C13 107.5(7) . . ?
C11 C12 Fe2 69.8(5) . . ?
C13 C12 Fe2 69.5(4) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
Fe2 C12 H12 126.1 . . ?
C14 C13 C12 107.8(7) . . ?
C14 C13 Fe2 72.2(4) . . ?
C12 C13 Fe2 68.9(4) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
Fe2 C13 H13 124.4 . . ?
C13 C14 C10 109.0(7) . . ?
C13 C14 Fe2 67.5(4) . . ?
C10 C14 Fe2 69.6(4) . . ?
C13 C14 H14 125.5 . . ?
C10 C14 H14 125.5 . . ?
Fe2 C14 H14 129.1 . . ?
C14B C10B C11B 106.1(8) . . ?
C14B C10B Fe2 69.8(8) . . ?
C11B C10B Fe2 71.7(8) . . ?
C14B C10B H10B 127.0 . . ?
C11B C10B H10B 127.0 . . ?
Fe2 C10B H10B 123.3 . . ?
C12B C11B C10B 109.4(9) . . ?
C12B C11B Fe2 72.8(8) . . ?
C10B C11B Fe2 68.6(8) . . ?
C12B C11B H11B 125.3 . . ?
C10B C11B H11B 125.3 . . ?
Fe2 C11B H11B 124.8 . . ?
C11B C12B C13B 107.5(8) . . ?
C11B C12B Fe2 69.7(7) . . ?
C13B C12B Fe2 69.3(7) . . ?
C11B C12B H12B 126.2 . . ?
C13B C12B H12B 126.2 . . ?
Fe2 C12B H12B 126.3 . . ?
C14B C13B C12B 108.0(8) . . ?
C14B C13B Fe2 68.3(8) . . ?
C12B C13B Fe2 72.2(8) . . ?
C14B C13B H13B 126.0 . . ?
C12B C13B H13B 126.0 . . ?
Fe2 C13B H13B 125.0 . . ?
C13B C14B C10B 109.0(9) . . ?
C13B C14B Fe2 72.8(9) . . ?
C10B C14B Fe2 70.9(8) . . ?
C13B C14B H14B 125.5 . . ?
C10B C14B H14B 125.5 . . ?
Fe2 C14B H14B 122.5 . . ?
C20 C15 C16 118.1(4) . . ?
C20 C15 C4 118.4(4) . . ?
C16 C15 C4 123.5(4) . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 C21 122.1(6) . . ?
C19 C18 C21 119.4(6) . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 Fe1 175.0(5) . . ?
O3 C23 Fe1 177.7(5) . . ?
O4 C24 Fe1 177.9(4) . . ?
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 C24 1.777(5) . ?
Fe1 C23 1.791(5) . ?
Fe1 C22 1.842(5) . ?
Fe1 C1 1.929(4) . ?
Fe1 C3 2.113(4) . ?
Fe1 C2 2.131(4) . ?
Fe1 C4 2.198(4) . ?
Fe2 C12 2.001(10) . ?
Fe2 C11 2.003(8) . ?
Fe2 C13 2.009(7) . ?
Fe2 C9 2.026(4) . ?
Fe2 C6 2.027(4) . ?
Fe2 C7 2.034(5) . ?
Fe2 C8 2.038(4) . ?
Fe2 C5 2.040(4) . ?
Fe2 C10 2.056(8) . ?
Fe2 C14 2.069(7) . ?
Fe2 C14B 2.083(18) . ?
Fe2 C10B 2.098(17) . ?
O1 C1 1.196(4) . ?
O2 C22 1.136(5) . ?
O3 C23 1.143(5) . ?
O4 C24 1.142(5) . ?
C1 C2 1.467(5) . ?
C2 C3 1.395(5) . ?
C2 C5 1.473(5) . ?
C3 C4 1.418(5) . ?
C3 H3 0.9800 . ?
C4 C15 1.474(5) . ?
C4 H4 0.9800 . ?
C5 C9 1.415(5) . ?
C5 C6 1.428(5) . ?
C6 C7 1.411(5) . ?
C6 H6 0.9800 . ?
C7 C8 1.392(5) . ?
C7 H7 0.9800 . ?
C8 C9 1.415(5) . ?
C8 H8 0.9800 . ?
C9 H9 0.9800 . ?
C10 C14 1.408(11) . ?
C10 C11 1.434(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.425(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.407(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C10B C14B 1.409(14) . ?
C10B C11B 1.438(14) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.386(11) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.423(11) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.406(11) . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C15 C20 1.400(6) . ?
C15 C16 1.402(5) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(7) . ?
C18 C21 1.531(7) . ?
C19 C20 1.389(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 141.5(5) . . . . ?
Fe1 C1 C2 C3 -49.6(3) . . . . ?
O1 C1 C2 C5 -49.5(7) . . . . ?
Fe1 C1 C2 C5 119.4(3) . . . . ?
O1 C1 C2 Fe1 -168.9(6) . . . . ?
C1 C2 C3 C4 -13.7(5) . . . . ?
C5 C2 C3 C4 177.8(3) . . . . ?
Fe1 C2 C3 C4 -59.2(3) . . . . ?
C1 C2 C3 Fe1 45.5(3) . . . . ?
C5 C2 C3 Fe1 -123.0(4) . . . . ?
C2 C3 C4 C15 174.3(4) . . . . ?
Fe1 C3 C4 C15 116.4(4) . . . . ?
C2 C3 C4 Fe1 57.9(3) . . . . ?
C3 C2 C5 C9 1.0(6) . . . . ?
C1 C2 C5 C9 -166.6(4) . . . . ?
Fe1 C2 C5 C9 -90.1(5) . . . . ?
C3 C2 C5 C6 -177.3(4) . . . . ?
C1 C2 C5 C6 15.1(6) . . . . ?
Fe1 C2 C5 C6 91.5(4) . . . . ?
C3 C2 C5 Fe2 -89.0(4) . . . . ?
C1 C2 C5 Fe2 103.3(4) . . . . ?
Fe1 C2 C5 Fe2 179.78(17) . . . . ?
C9 C5 C6 C7 0.9(5) . . . . ?
C2 C5 C6 C7 179.6(4) . . . . ?
Fe2 C5 C6 C7 59.8(3) . . . . ?
C9 C5 C6 Fe2 -58.9(3) . . . . ?
C2 C5 C6 Fe2 119.8(4) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
Fe2 C6 C7 C8 59.5(3) . . . . ?
C5 C6 C7 Fe2 -59.8(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
Fe2 C7 C8 C9 58.6(3) . . . . ?
C6 C7 C8 Fe2 -59.0(3) . . . . ?
C7 C8 C9 C5 1.0(5) . . . . ?
Fe2 C8 C9 C5 60.0(3) . . . . ?
C7 C8 C9 Fe2 -59.0(3) . . . . ?
C6 C5 C9 C8 -1.2(5) . . . . ?
C2 C5 C9 C8 -179.8(4) . . . . ?
Fe2 C5 C9 C8 -60.0(3) . . . . ?
C6 C5 C9 Fe2 58.8(3) . . . . ?
C2 C5 C9 Fe2 -119.8(4) . . . . ?
C14 C10 C11 C12 0.6(9) . . . . ?
Fe2 C10 C11 C12 -59.5(6) . . . . ?
C14 C10 C11 Fe2 60.1(5) . . . . ?
C10 C11 C12 C13 1.1(10) . . . . ?
Fe2 C11 C12 C13 -59.4(6) . . . . ?
C10 C11 C12 Fe2 60.6(5) . . . . ?
C11 C12 C13 C14 -2.4(10) . . . . ?
Fe2 C12 C13 C14 -62.0(5) . . . . ?
C11 C12 C13 Fe2 59.6(6) . . . . ?
C12 C13 C14 C10 2.8(9) . . . . ?
Fe2 C13 C14 C10 -57.1(5) . . . . ?
C12 C13 C14 Fe2 60.0(6) . . . . ?
C11 C10 C14 C13 -2.1(8) . . . . ?
Fe2 C10 C14 C13 55.9(5) . . . . ?
C11 C10 C14 Fe2 -58.0(5) . . . . ?
C14B C10B C11B C12B 0.0(2) . . . . ?
Fe2 C10B C11B C12B -61.7(8) . . . . ?
C14B C10B C11B Fe2 61.7(8) . . . . ?
C10B C11B C12B C13B -0.1(2) . . . . ?
Fe2 C11B C12B C13B -59.3(7) . . . . ?
C10B C11B C12B Fe2 59.1(7) . . . . ?
C11B C12B C13B C14B 0.3(4) . . . . ?
Fe2 C12B C13B C14B -59.2(7) . . . . ?
C11B C12B C13B Fe2 59.5(7) . . . . ?
C12B C13B C14B C10B -0.3(5) . . . . ?
Fe2 C13B C14B C10B -62.0(8) . . . . ?
C12B C13B C14B Fe2 61.7(8) . . . . ?
C11B C10B C14B C13B 0.2(4) . . . . ?
Fe2 C10B C14B C13B 63.2(9) . . . . ?
C11B C10B C14B Fe2 -63.0(9) . . . . ?
C3 C4 C15 C20 158.1(4) . . . . ?
Fe1 C4 C15 C20 -117.9(4) . . . . ?
C3 C4 C15 C16 -20.7(6) . . . . ?
Fe1 C4 C15 C16 63.3(5) . . . . ?
C20 C15 C16 C17 0.2(6) . . . . ?
C4 C15 C16 C17 179.0(4) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
C16 C17 C18 C21 -178.3(5) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
C21 C18 C19 C20 178.8(6) . . . . ?
C18 C19 C20 C15 -0.9(9) . . . . ?
C16 C15 C20 C19 0.3(7) . . . . ?
C4 C15 C20 C19 -178.6(5) . . . . ?
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 0.500 0.000 0.000 125 26 ' '
2 0.500 0.500 0.500 125 26 ' '
