# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_3b
_database_code_depnum_ccdc_archive 'CCDC 2067662'
loop_
_audit_author_name
_audit_author_address
'Ruben A Toscano'
;Instituto de Quimica, UNAM
Mexico
;
_audit_update_record             
;
2023-01-14 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 Fe2 O4'
_chemical_formula_sum            'C24 H18 Fe2 O4'
_chemical_formula_weight         482.08

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   16.2932(8)
_cell_length_b                   11.1212(6)
_cell_length_c                   13.2838(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.8530(10)
_cell_angle_gamma                90
_cell_volume                     2277.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5618
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.15

_exptl_crystal_description       lamina
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.299
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   '(Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            18422
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4143
_reflns_number_gt                2741
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

# SQUEEZE RESULTS (Version =  80922)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_computing_data_collection       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_cell_refinement       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXLe (Hübschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+0.1631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4143
_refine_ls_number_parameters     317
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.044845 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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.074



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_3b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2067663'
loop_
_audit_author_name
_audit_author_address
'Ruben A Toscano'
;Instituto de Quimica, UNAM
Mexico
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 Fe2 O4, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C24.25 H18.50 Cl0.50 Fe2 O4'
_chemical_formula_weight         503.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   16.2932(8)
_cell_length_b                   11.1212(6)
_cell_length_c                   13.2838(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.8530(10)
_cell_angle_gamma                90
_cell_volume                     2277.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5618
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.15

_exptl_crystal_description       lamina
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1026
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.359
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   '(Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            18422
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4143
_reflns_number_gt                2741
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
# SQUEEZE RESULTS (Version =  80922)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 ' '
_platon_squeeze_void_probe_radius 1.20
_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
;

_computing_data_collection       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_cell_refinement       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXLe (Hübschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+0.1631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4143
_refine_ls_number_parameters     317
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.074



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fe-dimer-EDD
_database_code_depnum_ccdc_archive 'CCDC 2088388'
loop_
_audit_author_name
_audit_author_address
'Alfredo Rosas-Sanchez'
;Universidad de Guadalajara, Centro Universitario de Ciencias Exactas e Ingenierias
Mexico
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_Fe-dimer-EDD        
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         18 Check 
RESPONSE: The number of misfit reflections was caused by differences 
in the structure model for calculating the reflection intensities. 
The checkCIF software does not account for the aspheric valence 
electron density models used in the EDD analysis.
;
_vrf_PLAT919_Fe-dimer-EDD        
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          2 Check 
RESPONSE: The number of misfit reflections was caused by differences 
in the structure model for calculating the reflection intensities. 
The checkCIF software does not account for the aspheric valence 
electron density models used in the EDD analysis.
This problem was not found in the checkCIF results of the conventional 
analysis which actually used the spherical atom model.
;
# end Validation Reply Form

_audit_creation_date             '26-Feb-21 T09:13:34-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H30 F2 Fe4 O6, 1.5(C6 H6)'
_chemical_formula_sum            'C53 H39 F2 Fe4 O6'
_chemical_formula_weight         1033.24

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.2892(3)
_cell_length_b                   24.9311(5)
_cell_length_c                   10.3706(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.4467(7)
_cell_angle_gamma                90
_cell_volume                     4535.20(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    299306
_cell_measurement_theta_min      1.634
_cell_measurement_theta_max      49.132

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             2108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.026
_exptl_special_details           'Crystal-to-Detector Distance 40 mm'

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.90680
_exptl_absorpt_correction_T_max  0.96636
_exptl_absorpt_process_details   
;
 N.W. Alcock (1970). Cryst. Computing, p271.
;
_exptl_absorpt_special_details   ?

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Fine-focus Rotating Anode'
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  Confocal
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            296863
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         49.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'XD2016 (Volkov et al., 2016)'
_computing_molecular_graphics    'XD2016 (Volkov et al., 2016)'
_computing_publication_material  'XD2016 (Volkov et al., 2016)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Electron density distribution analysis by multipole refinements.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;    calc w2 = q/[s²(Fo²) + (0.01 P)² + 0.10 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo² + 0.6667 Fc²)
           q = 1.0
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_reflns_number_total             36962
_reflns_number_gt                19702
_refine_ls_number_reflns         19702
_refine_ls_number_parameters     1651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0278
_reflns_threshold_expression     'I > 1.5σ(I)'
_refine_ls_wR_factor_ref         0.0491
_refine_ls_goodness_of_fit_ref   1.6353
_refine_ls_shift/su_max          0.0000
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(6)
_chemical_absolute_configuration ad
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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
Fe(1) Fe 0.35157(13) 0.830212(12) 0.5001(4) 0.016 Uani 1 4
Fe(2) Fe 0.45685(13) 0.746385(11) 0.5433(4) 0.016 Uani 1 4
Fe(3) Fe 0.66149(13) 0.842391(14) 0.3696(4) 0.018 Uani 1 4
Fe(4) Fe 0.57293(13) 0.930537(12) 0.8348(4) 0.016 Uani 1 4
F(1) F 0.6054(3) 0.48294(13) 0.5905(8) 0.056 Uani 1 4
F(2) F 0.2349(3) 0.95479(18) -0.1508(5) 0.044 Uani 1 4
O(1) O 0.50432(15) 0.78900(6) 0.7129(4) 0.017 Uani 1 4
O(2) O 0.3946(2) 0.71299(14) 0.2654(5) 0.038 Uani 1 4
O(3) O 0.3797(3) 0.65902(12) 0.6453(6) 0.045 Uani 1 4
O(4) O 0.34331(18) 0.78519(9) 0.7590(4) 0.028 Uani 1 4
O(5) O 0.2404(2) 0.75823(14) 0.3209(5) 0.04 Uani 1 4
O(6) O 0.23683(19) 0.91062(9) 0.5176(5) 0.034 Uani 1 4
C(1) C 0.39475(14) 0.86100(5) 0.3405(4) 0.017 Uani 1 4
C(2) C 0.42044(14) 0.89073(5) 0.4612(4) 0.016 Uani 1 4
C(3) C 0.45969(14) 0.86909(4) 0.5889(4) 0.015 Uani 1 4
C(4) C 0.50523(14) 0.81903(4) 0.6100(4) 0.015 Uani 1 4
C(5) C 0.54725(14) 0.79743(5) 0.5230(4) 0.015 Uani 1 4
C(6) C 0.57162(14) 0.74196(5) 0.5374(4) 0.017 Uani 1 4
C(7) C 0.56613(14) 0.70455(5) 0.6356(4) 0.018 Uani 1 4
C(8) C 0.57695(14) 0.64661(5) 0.6207(4) 0.021 Uani 1 4
C(9) C 0.59395(16) 0.61435(6) 0.7351(4) 0.028 Uani 1 4
C(10) C 0.60326(18) 0.55913(8) 0.7274(5) 0.037 Uani 1 4
C(11) C 0.59479(17) 0.53653(7) 0.6025(5) 0.039 Uani 1 4
C(12) C 0.57716(19) 0.56678(8) 0.4854(5) 0.04 Uani 1 4
C(13) C 0.56826(17) 0.62203(7) 0.4956(4) 0.031 Uani 1 4
C(14) C 0.34876(14) 0.88577(6) 0.2145(4) 0.019 Uani 1 4
C(15) C 0.31111(15) 0.93510(6) 0.2096(4) 0.025 Uani 1 4
C(16) C 0.27321(16) 0.95873(7) 0.0874(4) 0.03 Uani 1 4
C(17) C 0.27221(16) 0.93200(9) -0.0303(4) 0.031 Uani 1 4
C(18) C 0.30679(17) 0.88256(10) -0.0306(4) 0.034 Uani 1 4
C(19) C 0.34526(15) 0.85967(8) 0.0927(4) 0.027 Uani 1 4
C(20) C 0.47100(13) 0.90430(4) 0.7084(4) 0.015 Uani 1 4
C(21) C 0.47819(14) 0.88829(5) 0.8444(4) 0.017 Uani 1 4
C(22) C 0.48597(14) 0.93542(5) 0.9252(4) 0.019 Uani 1 4
C(23) C 0.48457(14) 0.98094(5) 0.8409(4) 0.02 Uani 1 4
C(24) C 0.47538(14) 0.96183(5) 0.7072(4) 0.017 Uani 1 4
C(25) C 0.66039(14) 0.89712(6) 0.7743(4) 0.023 Uani 1 4
C(26) C 0.66569(14) 0.88097(6) 0.9089(4) 0.024 Uani 1 4
C(27) C 0.67323(15) 0.92816(7) 0.9899(4) 0.025 Uani 1 4
C(28) C 0.67262(15) 0.97345(7) 0.9053(4) 0.025 Uani 1 4
C(29) C 0.66461(14) 0.95421(7) 0.7721(4) 0.024 Uani 1 4
C(30) C 0.55991(14) 0.82802(5) 0.4099(4) 0.015 Uani 1 4
C(31) C 0.57418(14) 0.88469(5) 0.4076(4) 0.017 Uani 1 4
C(32) C 0.58118(14) 0.89828(5) 0.2778(4) 0.019 Uani 1 4
C(33) C 0.57206(14) 0.85010(6) 0.1997(4) 0.02 Uani 1 4
C(34) C 0.55921(14) 0.80680(5) 0.2803(4) 0.019 Uani 1 4
C(35) C 0.74616(15) 0.81217(10) 0.5283(4) 0.034 Uani 1 4
C(36) C 0.76023(15) 0.86740(10) 0.5090(4) 0.034 Uani 1 4
C(37) C 0.76638(15) 0.87308(10) 0.3752(4) 0.034 Uani 1 4
C(38) C 0.75567(16) 0.82166(10) 0.3124(4) 0.034 Uani 1 4
C(39) C 0.74318(16) 0.78376(9) 0.4067(4) 0.034 Uani 1 4
C(40) C 0.41762(14) 0.72599(6) 0.3760(4) 0.024 Uani 1 4
C(41) C 0.40798(15) 0.69427(6) 0.6066(4) 0.027 Uani 1 4
C(42) C 0.28542(14) 0.78597(6) 0.3897(4) 0.026 Uani 1 4
C(43) C 0.28211(14) 0.88030(5) 0.5087(4) 0.022 Uani 1 4
C(44) C 0.34913(14) 0.80113(5) 0.6576(4) 0.021 Uani 1 4
C(45) C 0.50221(19) 0.71821(10) 0.9730(4) 0.035 Uani 1 4
C(46) C 0.47843(19) 0.67420(14) 1.0326(4) 0.043 Uani 1 4
C(47) C 0.5315(3) 0.64135(12) 1.1208(5) 0.049 Uani 1 4
C(48) C 0.6083(2) 0.65348(15) 1.1508(5) 0.049 Uani 1 4
C(49) C 0.63160(18) 0.69807(15) 1.0922(5) 0.042 Uani 1 4
C(50) C 0.5787(2) 0.73023(9) 1.0026(4) 0.035 Uani 1 4
C(51) C 0.4223 0.4575 0.325 0.063 Uani 0.261 4
C(52) C 0.4164 0.4853 0.207 0.062 Uani 0.261 4
C(53) C 0.3896 0.5382 0.196 0.061 Uani 0.261 4
C(54) C 0.3692 0.5617 0.302 0.059 Uani 0.261 4
C(55) C 0.375 0.5339 0.42 0.058 Uani 0.261 4
C(56) C 0.4044 0.4819 0.431 0.057 Uani 0.261 4
C(57) C 0.4292 0.4646 0.398 0.059 Uani 0.239 4
C(58) C 0.4183 0.4978 0.287 0.062 Uani 0.239 4
C(59) C 0.3884 0.5494 0.283 0.061 Uani 0.239 4
C(60) C 0.3675 0.5697 0.393 0.061 Uani 0.239 4
C(61) C 0.3785 0.5362 0.504 0.058 Uani 0.239 4
C(62) C 0.4092 0.4849 0.509 0.058 Uani 0.239 4
H(1) H 0.426971 0.827706 0.318271 0.018 Uiso 1 4
H(2) H 0.399056 0.931214 0.458474 0.016 Uiso 1 4
H(6) H 0.577827 0.724209 0.4461 0.032 Uiso 1 4
H(7) H 0.572075 0.716792 0.737974 0.007 Uiso 1 4
H(9) H 0.599721 0.632775 0.832067 0.001 Uiso 1 4
H(10) H 0.617018 0.534088 0.816337 0.043 Uiso 1 4
H(12) H 0.570463 0.548121 0.388482 0.034 Uiso 1 4
H(13) H 0.553997 0.646046 0.404884 0.013 Uiso 1 4
H(15) H 0.311359 0.955332 0.302107 0.057 Uiso 1 4
H(16) H 0.2447 0.997043 0.083149 0.033 Uiso 1 4
H(18) H 0.30371 0.862493 -0.124658 0.045 Uiso 1 4
H(19) H 0.372488 0.821049 0.093507 0.065 Uiso 1 4
H(21) H 0.477263 0.847691 0.878308 0.011 Uiso 1 4
H(22) H 0.492167 0.936457 1.0312 0.004 Uiso 1 4
H(23) H 0.489276 1.022246 0.871252 0.004 Uiso 1 4
H(24) H 0.472274 0.986111 0.620422 0.019 Uiso 1 4
H(25) H 0.653568 0.870931 0.689594 0.023 Uiso 1 4
H(26) H 0.663344 0.840414 0.942147 0.013 Uiso 1 4
H(27) H 0.677569 0.929283 1.095234 0.012 Uiso 1 4
H(28) H 0.676644 1.01477 0.935473 0.020 Uiso 1 4
H(29) H 0.661766 0.978311 0.685127 0.051 Uiso 1 4
H(31) H 0.578421 0.912267 0.488783 0.007 Uiso 1 4
H(32) H 0.592211 0.937382 0.244263 0.042 Uiso 1 4
H(33) H 0.575107 0.846996 0.098116 0.093 Uiso 1 4
H(34) H 0.550223 0.765704 0.249169 0.010 Uiso 1 4
H(35) H 0.737911 0.794481 0.617495 0.075 Uiso 1 4
H(36) H 0.764318 0.899078 0.580699 0.037 Uiso 1 4
H(37) H 0.775724 0.909885 0.328668 0.055 Uiso 1 4
H(38) H 0.75621 0.813511 0.211058 0.044 Uiso 1 4
H(39) H 0.732881 0.741689 0.38837 0.045 Uiso 1 4
H(45) H 0.460751 0.742781 0.902313 0.17 Uiso 1 4
H(46) H 0.418074 0.665614 1.010011 0.088 Uiso 1 4
H(47) H 0.512581 0.60653 1.164945 0.077 Uiso 1 4
H(48) H 0.650265 0.627899 1.217355 0.10 Uiso 1 4
H(49) H 0.691623 0.707989 1.116719 0.077 Uiso 1 4
H(50) H 0.597216 0.764343 0.955302 0.12 Uiso 1 4
H(51) H 0.441154 0.416137 0.333604 0.076 Uiso 0.261 4
H(52) H 0.432192 0.466478 0.124637 0.074 Uiso 0.261 4
H(53) H 0.384763 0.560806 0.104785 0.074 Uiso 0.261 4
H(54) H 0.348275 0.602565 0.292888 0.071 Uiso 0.261 4
H(55) H 0.357254 0.551837 0.501391 0.07 Uiso 0.261 4
H(56) H 0.413455 0.460364 0.524911 0.068 Uiso 0.261 4
H(57) H 0.452427 0.424582 0.39926 0.07 Uiso 0.239 4
H(58) H 0.433384 0.483181 0.19956 0.074 Uiso 0.239 4
H(59) H 0.381417 0.574082 0.194393 0.073 Uiso 0.239 4
H(60) H 0.343886 0.609601 0.391649 0.073 Uiso 0.239 4
H(61) H 0.36244 0.550765 0.590541 0.07 Uiso 0.239 4
H(62) H 0.417428 0.460771 0.598824 0.07 Uiso 0.239 4



#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
Fe(1) 5.91(5) 0 0.02(6) -0.03(5) -0.05(4) 0.08(3) -0.10(3) 0.20(3) -0.01(3)
-0.06(3) 0.02(3) -0.40(3) 0.24(3) 0.06(4) -0.13(3) -0.04(3) -0.47(3) -0.21(3)
0.05(3) -0.04(3) -0.02(3) 0.05(3) -0.07(3) 0.17(3) -0.17(3) 0.13(3) 1.017233
1.017233 1.017233 1.017233 1.017233 1.017233
Fe(2) 6.12(5) 0 0.09(6) -0.14(5) 0.03(4) 0.01(3) 0.18(3) 0.02(3) 0.00(3)
-0.01(3) -0.02(3) -0.44(3) 0.22(3) 0.04(3) 0.11(3) 0.09(3) -0.56(3) -0.23(3)
-0.12(3) -0.05(3) 0.04(3) 0.06(3) -0.12(3) -0.10(3) -0.10(3) -0.08(3) 0.998717
0.998717 0.998717 0.998717 0.998717 0.998717
Fe(3) 6.11(5) 0 -0.05(6) 0.04(4) 0.00(5) -0.02(3) 0.00(3) -0.06(3) -0.05(3)
-0.06(3) -0.02(4) 0.33(3) 0.23(3) 0.14(3) 0.13(3) -0.03(2) -0.60(4) 0.47(3)
0.17(3) 0.01(3) 0.05(3) 0.05(3) -0.07(3) -0.10(3) -0.01(3) -0.12(3) 1.024652
1.024652 1.024652 1.024652 1.024652 1.024652
Fe(4) 5.83(5) 0 0.06(5) -0.09(4) -0.02(5) -0.02(3) 0.00(3) -0.03(3) -0.03(3)
0.12(3) 0.02(4) -0.29(3) 0.23(3) -0.07(2) 0.07(4) -0.26(2) -0.57(3) 0.60(3)
-0.01(3) 0.04(3) -0.01(3) 0.12(3) -0.01(3) -0.06(3) 0.06(3) 0.00(3) 1.024652
1.024652 1.024652 1.024652 1.024652 1.024652
F(1) 7.07(8) 0 -0.58(9) -0.19(11) -0.09(6) -0.19(7) -0.02(7) -0.11(9) 0.06(13)
-0.12(12) -0.30(5) 0.22(4) 0.31(5) -0.02(5) 0.19(5) 0.23(6) 0.16(6) 0 0 0 0 0 0
0 0 0 0.96334 0.96334 0.96334 0.96334 0.96334 0.96334
F(2) 7.32(7) 0 -0.04(8) 0.00(8) -0.01(6) -0.14(6) 0.04(7) 0.10(7) -0.14(10)
-0.02(10) -0.12(4) 0.03(4) 0.02(4) 0.08(4) -0.05(4) 0.24(4) -0.19(4) 0 0 0 0 0
0 0 0 0 0.96334 0.96334 0.96334 0.96334 0.96334 0.96334
O(1) 6.30(6) 0 0.03(3) -0.11(4) -0.03(4) -0.07(3) 0.00(3) -0.03(3) 0.03(3)
0.02(3) 0.00(2) 0.02(2) -0.07(2) 0.02(2) 0.01(2) -0.02(2) 0.00(2) 0 0 0 0 0 0 0
0 0 0.981614 0.981614 0.981614 0.981614 0.981614 0.981614
O(2) 6.39(12) 0 -0.10(7) -0.11(6) 0.06(7) 0.16(6) -0.02(6) 0.02(6) -0.16(6)
-0.05(7) 0.04(4) 0.06(4) 0.09(3) -0.02(4) 0.03(4) -0.09(4) -0.09(4) 0 0 0 0 0 0
0 0 0 0.992825 0.992825 0.992825 0.992825 0.992825 0.992825
O(3) 6.14(13) 0 0.05(8) 0.13(7) 0.09(7) 0.04(7) -0.19(7) -0.01(6) 0.10(8)
0.11(8) 0.00(4) -0.13(4) -0.03(4) -0.12(4) 0.12(4) -0.20(5) 0.12(4) 0 0 0 0 0 0
0 0 0 0.992825 0.992825 0.992825 0.992825 0.992825 0.992825
O(4) 6.17(9) 0 0.00(5) -0.03(5) 0.10(6) 0.14(5) -0.03(5) 0.01(5) -0.03(5)
0.04(5) 0.00(3) 0.08(3) 0.05(3) 0.04(3) -0.02(3) -0.02(3) -0.01(3) 0 0 0 0 0 0
0 0 0 0.992825 0.992825 0.992825 0.992825 0.992825 0.992825
O(5) 5.95(12) 0 -0.14(7) 0.00(6) 0.11(6) 0.08(7) -0.01(6) -0.02(5) -0.03(7)
-0.11(7) -0.09(4) 0.12(4) -0.01(4) 0.14(4) 0.17(4) -0.07(4) -0.17(4) 0 0 0 0 0
0 0 0 0 0.992825 0.992825 0.992825 0.992825 0.992825 0.992825
O(6) 5.99(11) 0 0.06(6) -0.02(5) -0.04(5) 0.16(5) -0.16(6) 0.05(5) 0.10(6)
-0.02(6) 0.05(3) -0.04(4) -0.04(3) 0.00(3) -0.05(3) -0.09(4) -0.08(3) 0 0 0 0 0
0 0 0 0 0.992825 0.992825 0.992825 0.992825 0.992825 0.992825
C(1) 3.79(14) 0 0.03(7) 0.38(7) 0.12(7) -0.25(5) 0.06(5) 0.11(5) 0.09(5)
-0.11(6) -0.08(6) -0.11(5) -0.08(6) -0.21(6) -0.05(6) 0.02(5) -0.30(5) 0 0 0 0
0 0 0 0 0 0.960803 0.82529 0.82529 0.82529 0.82529 0.82529
C(2) 3.92(13) 0 -0.12(7) 0.14(8) -0.01(6) -0.06(5) 0.37(5) 0.03(5) -0.03(5)
-0.01(6) -0.03(6) 0.07(5) -0.12(5) -0.23(5) -0.14(6) -0.09(6) -0.43(6) 0 0 0 0
0 0 0 0 0 0.960803 0.82529 0.82529 0.82529 0.82529 0.82529
C(3) 4.03(13) 0 -0.02(7) -0.10(7) 0.02(6) 0.06(5) 0.11(5) -0.14(5) -0.06(5)
-0.15(5) 0.25(6) 0.07(5) -0.26(5) 0.02(6) -0.33(6) 0.01(6) -0.37(6) 0 0 0 0 0 0
0 0 0 0.960803 0.82529 0.82529 0.82529 0.82529 0.82529
C(4) 4.25(12) 0 0.08(7) 0.00(6) 0.00(6) -0.22(5) 0.08(5) 0.15(5) -0.03(5)
0.04(5) -0.18(5) -0.26(5) 0.01(5) -0.16(6) -0.06(6) 0.09(6) -0.41(6) 0 0 0 0 0
0 0 0 0 0.960803 0.82529 0.82529 0.82529 0.82529 0.82529
C(5) 4.38(13) 0 0.25(7) -0.25(7) 0.09(6) -0.01(5) 0.30(5) 0.19(5) -0.07(5)
-0.08(5) -0.03(6) -0.17(5) 0.22(6) -0.13(6) -0.07(6) -0.14(6) -0.26(5) 0 0 0 0
0 0 0 0 0 0.960803 0.82529 0.82529 0.82529 0.82529 0.82529
C(6) 4.33(14) 0 0.09(8) -0.23(7) 0.10(6) -0.04(5) 0.06(5) -0.01(5) 0.11(6)
-0.23(6) -0.11(6) -0.24(5) 0.11(5) -0.43(6) -0.13(5) -0.08(6) -0.10(6) 0 0 0 0
0 0 0 0 0 0.960803 0.82529 0.82529 0.82529 0.82529 0.82529
C(7) 4.13(14) 0 0.24(7) -0.14(8) 0.18(6) -0.03(5) 0.13(5) 0.23(5) 0.06(6)
-0.16(6) 0.34(6) -0.20(5) 0.10(6) -0.11(6) -0.08(6) -0.04(6) -0.38(6) 0 0 0 0 0
0 0 0 0 0.960803 0.82529 0.82529 0.82529 0.82529 0.82529
C(8) 3.89(15) 0 0.06(5) -0.13(7) -0.11(6) 0.04(5) -0.12(4) 0.08(6) -0.29(5)
-0.09(5) 0.27(6) -0.04(5) 0.05(6) 0.36(5) -0.02(5) 0.05(5) -0.05(5) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(9) 4.56(16) 0 -0.17(6) -0.21(7) -0.04(7) 0.08(6) -0.05(5) 0.02(6) -0.34(6)
-0.04(5) 0.45(6) -0.12(5) -0.04(6) 0.26(6) -0.07(5) -0.04(5) 0.08(5) 0 0 0 0 0
0 0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(10) 4.40(19) 0 -0.05(7) 0.05(10) -0.19(8) 0.14(7) 0.12(6) -0.14(7) -0.31(7)
0.03(7) 0.13(7) -0.08(6) 0.06(7) 0.34(7) -0.05(6) -0.03(6) 0.11(6) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(11) 3.83(18) 0 -0.07(7) 0.09(8) 0.01(11) -0.09(9) -0.09(7) -0.04(8) -0.15(7)
-0.13(6) 0.44(8) -0.07(7) 0.11(10) 0.34(7) 0.08(7) -0.12(6) 0.15(6) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(12) 4.36(19) 0 -0.17(7) 0.09(8) 0.00(10) -0.03(9) 0.03(7) -0.07(8) -0.08(6)
-0.03(6) 0.53(8) 0.27(7) 0.07(7) 0.01(7) -0.05(6) 0.06(5) -0.02(6) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(13) 3.87(15) 0 0.09(6) -0.25(8) -0.01(7) 0.12(6) 0.04(5) 0.13(6) -0.19(6)
0.04(5) 0.35(6) -0.06(5) 0.08(6) 0.17(6) 0.22(5) -0.05(5) -0.02(6) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(14) 4.78(14) 0 0.02(5) -0.11(6) 0.04(6) 0.06(5) 0.00(4) -0.03(5) -0.19(5)
0.08(4) 0.44(5) -0.12(5) -0.01(6) 0.09(5) 0.05(5) -0.02(5) 0.04(5) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(15) 4.10(16) 0 -0.19(5) 0.13(7) -0.03(7) -0.03(6) -0.05(5) -0.01(6) -0.08(5)
0.03(5) 0.14(6) -0.06(5) 0.12(6) 0.23(5) -0.10(5) 0.03(5) 0.04(5) 0 0 0 0 0 0 0
0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(16) 3.99(17) 0 -0.10(6) 0.03(8) 0.02(8) 0.10(7) -0.13(5) -0.08(7) -0.08(6)
-0.22(6) 0.30(6) 0.05(5) -0.14(6) 0.20(6) 0.22(6) 0.18(5) 0.04(5) 0 0 0 0 0 0 0
0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(17) 4.34(17) 0 0.13(6) 0.29(7) -0.15(9) 0.19(8) 0.08(6) -0.12(7) -0.20(6)
-0.01(5) 0.22(7) 0.10(6) -0.01(8) 0.36(6) 0.05(6) -0.26(5) -0.15(5) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(18) 4.08(17) 0 0.01(6) 0.27(7) -0.13(9) -0.09(8) -0.07(6) -0.18(7) -0.21(6)
-0.04(5) 0.23(7) -0.12(6) 0.01(7) 0.28(6) -0.23(6) 0.21(5) -0.04(5) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(19) 3.63(16) 0 0.05(6) 0.22(7) 0.01(7) -0.01(6) -0.01(5) 0.07(6) 0.00(5)
0.00(5) 0.21(6) 0.11(5) 0.07(6) 0.09(6) -0.04(5) 0.02(5) -0.04(5) 0 0 0 0 0 0 0
0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(20) 3.65(13) 0 0.15(7) 0.01(7) 0.02(6) -0.05(5) 0.13(5) 0.07(5) 0.16(5)
-0.02(5) 0.00(6) 0.03(6) -0.11(6) -0.11(6) -0.13(6) -0.02(6) -0.23(5) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(21) 4.14(14) 0 0.15(7) -0.05(8) 0.05(7) -0.05(5) 0.26(5) 0.18(5) 0.12(6)
-0.02(6) -0.05(6) 0.01(5) -0.18(6) -0.11(6) -0.16(6) -0.14(6) -0.28(6) 0 0 0 0
0 0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(22) 4.16(14) 0 -0.19(8) 0.08(8) 0.05(7) -0.09(6) 0.12(5) 0.17(6) -0.17(6)
-0.15(6) 0.05(6) -0.23(5) -0.12(6) -0.37(6) -0.44(6) 0.01(6) -0.46(6) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(23) 3.89(14) 0 -0.11(7) 0.38(8) 0.07(7) -0.04(6) 0.19(6) 0.30(6) -0.15(6)
0.04(6) -0.05(6) -0.19(5) 0.19(6) 0.01(6) -0.14(6) 0.07(6) -0.24(6) 0 0 0 0 0 0
0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(24) 4.05(14) 0 -0.03(8) 0.06(7) -0.07(7) 0.04(5) 0.04(5) 0.24(5) -0.05(6)
0.11(6) 0.07(5) -0.08(5) -0.07(6) -0.36(6) -0.18(6) -0.16(6) -0.19(5) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(25) 3.79(14) 0 0.32(8) 0.30(9) -0.12(7) 0.03(6) -0.07(6) 0.05(6) -0.10(7)
-0.02(6) -0.12(6) 0.12(6) -0.11(6) -0.20(6) 0.29(6) -0.01(7) -0.23(6) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(26) 4.02(15) 0 0.05(8) -0.15(9) 0.05(7) 0.04(6) -0.20(6) 0.08(6) 0.03(7)
-0.24(7) 0.09(6) 0.03(6) -0.06(6) 0.02(6) 0.13(6) -0.10(7) -0.14(6) 0 0 0 0 0 0
0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(27) 4.31(15) 0 -0.16(8) -0.08(9) -0.05(7) -0.14(6) -0.26(6) -0.02(6) -0.02(7)
0.30(7) -0.04(6) 0.21(6) -0.08(6) -0.09(7) 0.39(7) 0.04(7) -0.40(7) 0 0 0 0 0 0
0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(28) 4.14(15) 0 -0.01(8) 0.07(9) 0.13(7) -0.05(6) -0.26(6) 0.11(6) -0.04(7)
-0.05(7) -0.07(6) 0.17(6) -0.09(6) -0.04(7) 0.29(7) -0.03(7) -0.26(7) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(29) 4.12(15) 0 0.09(8) 0.20(9) 0.15(7) -0.08(6) -0.16(6) 0.21(6) -0.08(7)
-0.13(7) 0.03(6) 0.11(6) -0.05(6) -0.13(7) 0.05(6) -0.11(7) -0.58(7) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(30) 4.35(13) 0 0.20(7) -0.08(7) 0.12(7) -0.08(5) 0.23(5) 0.06(5) 0.02(6)
-0.05(6) -0.06(6) -0.10(6) -0.09(6) -0.17(6) -0.27(6) 0.02(6) -0.25(6) 0 0 0 0
0 0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(31) 4.00(14) 0 -0.12(7) 0.06(8) 0.01(6) 0.04(5) 0.18(5) 0.10(5) -0.09(6)
-0.04(6) 0.14(5) -0.14(5) -0.07(5) -0.24(6) -0.21(6) 0.08(6) -0.33(6) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(32) 4.10(15) 0 0.14(8) 0.15(8) 0.18(7) 0.07(5) 0.23(5) 0.11(6) 0.08(6)
-0.05(6) 0.00(6) -0.08(5) 0.06(6) -0.16(6) -0.22(6) 0.21(6) -0.40(6) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(33) 4.45(15) 0 -0.03(8) 0.08(8) 0.21(7) 0.17(6) 0.11(6) 0.19(6) 0.09(6)
-0.03(6) -0.08(6) -0.10(6) 0.06(6) -0.21(6) -0.12(6) 0.00(6) -0.16(6) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(34) 4.42(14) 0 -0.22(7) -0.20(8) -0.17(7) 0.02(5) 0.19(6) 0.24(6) 0.12(6)
0.01(6) 0.18(6) -0.25(6) -0.04(6) -0.14(6) -0.15(6) 0.00(6) -0.25(6) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(35) 4.62(18) 0 -0.34(10) -0.43(12) -0.09(8) 0.01(6) -0.35(7) -0.04(8) 0.19(9)
0.30(9) 0.23(7) 0.32(6) 0.13(7) 0.18(8) 0.27(8) 0.27(9) -0.22(8) 0 0 0 0 0 0 0
0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(36) 4.91(18) 0 -0.30(10) -0.06(11) 0.25(8) -0.16(7) -0.04(8) 0.09(8)
-0.12(10) 0.26(9) -0.18(7) 0.34(7) -0.20(7) 0.11(8) 0.34(8) -0.13(9) -0.46(8) 0
0 0 0 0 0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(37) 3.90(17) 0 0.01(10) 0.09(12) 0.15(8) 0.22(6) -0.26(7) 0.03(8) 0.10(10)
-0.25(9) 0.07(7) 0.08(6) -0.17(7) -0.16(8) 0.06(8) -0.07(9) -0.26(8) 0 0 0 0 0
0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(38) 4.44(18) 0 -0.19(10) -0.20(11) 0.09(8) -0.02(6) -0.11(7) -0.05(8)
-0.05(10) 0.13(9) 0.06(7) 0.22(7) -0.24(7) -0.04(8) 0.19(8) 0.02(9) -0.49(8) 0
0 0 0 0 0 0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(39) 4.09(18) 0 -0.16(10) -0.12(12) 0.34(8) 0.11(6) -0.43(7) 0.00(8) 0.29(10)
-0.04(9) 0.13(7) 0.16(6) -0.09(7) 0.10(8) 0.10(8) 0.23(9) -0.23(8) 0 0 0 0 0 0
0 0 0 0.954416 0.817053 0.817053 0.817053 0.817053 0.817053
C(40) 4.18(11) 0 0.15(6) 0.05(6) 0.22(9) 0.33(8) 0.04(6) 0.01(6) 0.06(5)
0.08(5) 0.03(8) 0.07(7) -0.14(7) -0.25(6) -0.01(6) -0.02(6) -0.18(5) 0 0 0 0 0
0 0 0 0 1.022154 0.79956 0.79956 0.79956 0.79956 0.79956
C(41) 4.03(12) 0 -0.22(7) -0.03(6) 0.07(10) 0.47(9) 0.07(6) -0.17(6) 0.04(5)
-0.03(5) -0.15(9) -0.20(7) 0.08(7) -0.04(6) 0.12(6) 0.09(5) -0.08(6) 0 0 0 0 0
0 0 0 0 1.022154 0.79956 0.79956 0.79956 0.79956 0.79956
C(42) 3.86(11) 0 -0.06(7) 0.04(6) -0.05(9) 0.69(8) 0.03(6) 0.01(6) -0.07(5)
-0.20(5) -0.20(8) -0.07(7) 0.17(7) 0.15(6) -0.08(6) 0.14(6) -0.16(6) 0 0 0 0 0
0 0 0 0 1.022154 0.79956 0.79956 0.79956 0.79956 0.79956
C(43) 3.58(11) 0 0.04(6) -0.06(6) 0.00(8) 0.46(8) -0.08(5) 0.15(6) 0.25(5)
0.00(5) -0.09(8) -0.14(7) -0.08(6) 0.10(6) -0.14(6) -0.10(5) 0.04(5) 0 0 0 0 0
0 0 0 0 1.022154 0.79956 0.79956 0.79956 0.79956 0.79956
C(44) 3.54(10) 0 0.20(6) -0.10(6) -0.02(8) 0.46(7) 0.00(5) 0.02(5) -0.11(5)
0.12(5) -0.09(8) -0.09(6) -0.06(6) -0.13(5) -0.03(5) -0.08(5) -0.06(5) 0 0 0 0
0 0 0 0 0 1.022154 0.79956 0.79956 0.79956 0.79956 0.79956
C(45) 4.20(18) 0 0.00(6) 0.01(9) 0.12(10) 0.23(9) 0.11(6) 0.08(8) -0.30(7)
-0.08(6) 0.35(8) -0.01(6) -0.21(8) 0.35(7) -0.12(6) -0.08(5) 0.08(6) 0 0 0 0 0
0 0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(46) 3.73(19) 0 0.12(8) 0.04(9) 0.13(11) 0.22(10) 0.20(8) -0.12(8) -0.36(7)
-0.15(6) 0.33(8) -0.40(7) 0.10(9) -0.13(8) 0.24(7) 0.06(6) 0.06(6) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(47) 3.7(2) 0 0.03(8) 0.15(9) 0.11(13) 0.11(11) 0.11(9) -0.37(10) -0.12(8)
-0.06(7) 0.70(10) -0.07(9) 0.06(10) -0.19(8) 0.08(8) 0.12(6) 0.20(7) 0 0 0 0 0
0 0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(48) 3.8(2) 0 -0.19(8) 0.10(10) 0.16(13) 0.05(11) 0.14(9) -0.07(10) -0.30(8)
-0.14(7) 0.51(10) -0.05(9) -0.22(10) 0.01(9) 0.07(8) -0.01(6) 0.13(7) 0 0 0 0 0
0 0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(49) 4.4(2) 0 0.07(7) -0.01(10) -0.02(12) 0.16(10) 0.07(8) -0.11(9) -0.18(7)
0.01(7) 0.29(9) -0.20(7) -0.04(10) 0.21(8) 0.28(7) 0.01(6) -0.06(6) 0 0 0 0 0 0
0 0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(50) 4.31(18) 0 -0.12(6) 0.06(9) 0.16(10) 0.33(9) -0.19(6) -0.10(8) -0.20(7)
-0.04(6) 0.52(8) 0.04(7) 0.09(8) 0.19(7) 0.04(6) 0.00(5) 0.14(6) 0 0 0 0 0 0 0
0 0 0.955548 0.899036 0.899036 0.899036 0.899036 0.899036
C(51) 1.047 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583 0.1162
-0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548 0.899036
0.899036 0.899036 0.899036 0.899036
C(52) 1.047 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583 0.1162
-0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548 0.899036
0.899036 0.899036 0.899036 0.899036
C(53) 1.047 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583 0.1162
-0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548 0.899036
0.899036 0.899036 0.899036 0.899036
C(54) 1.047 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583 0.1162
-0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548 0.899036
0.899036 0.899036 0.899036 0.899036
C(55) 1.047 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583 0.1162
-0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548 0.899036
0.899036 0.899036 0.899036 0.899036
C(56) 1.047 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583 0.1162
-0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548 0.899036
0.899036 0.899036 0.899036 0.899036
C(57) 0.9587 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583
0.1162 -0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548
0.899036 0.899036 0.899036 0.899036 0.899036
C(58) 0.9587 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583
0.1162 -0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548
0.899036 0.899036 0.899036 0.899036 0.899036
C(59) 0.9587 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583
0.1162 -0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548
0.899036 0.899036 0.899036 0.899036 0.899036
C(60) 0.9587 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583
0.1162 -0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548
0.899036 0.899036 0.899036 0.899036 0.899036
C(61) 0.9587 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583
0.1162 -0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548
0.899036 0.899036 0.899036 0.899036 0.899036
C(62) 0.9587 0 -0.0067 0.1396 0.0506 0.0739 -0.022 -0.0829 -0.0716 0.0583
0.1162 -0.054 0.0253 -0.008 0.0412 -0.0654 0.0344 0 0 0 0 0 0 0 0 0 0.955548
0.899036 0.899036 0.899036 0.899036 0.899036
H(1) 0.85(13) 0 0 0 0.21(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(2) 0.74(12) 0 0 0 0.04(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(6) 0.95(14) 0 0 0 0.21(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(7) 0.67(11) 0 0 0 0.08(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(9) 0.48(8) 0 0 0 0.04(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(10) 0.69(11) 0 0 0 0.21(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(12) 0.69(11) 0 0 0 0.21(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(13) 0.48(8) 0 0 0 0.04(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(15) 1.08(11) 0 0 0 0.42(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(16) 0.85(10) 0 0 0 0.24(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(18) 0.85(10) 0 0 0 0.24(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(19) 1.08(11) 0 0 0 0.42(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(21) 0.74(9) 0 0 0 0.15(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(22) 0.63(7) 0 0 0 0.04(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(23) 0.63(7) 0 0 0 0.04(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(24) 0.74(9) 0 0 0 0.15(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(25) 0.69(6) 0 0 0 0.08(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(26) 0.69(6) 0 0 0 0.08(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(27) 0.69(6) 0 0 0 0.08(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(28) 0.69(6) 0 0 0 0.08(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(29) 0.69(6) 0 0 0 0.08(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(31) 0.62(8) 0 0 0 0.04(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(32) 1.14(13) 0 0 0 0.24(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(33) 1.14(13) 0 0 0 0.24(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(34) 0.62(8) 0 0 0 0.04(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(35) 0.84(8) 0 0 0 0.22(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(36) 0.84(8) 0 0 0 0.22(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(37) 0.84(8) 0 0 0 0.22(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(38) 0.84(8) 0 0 0 0.22(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(39) 0.84(8) 0 0 0 0.22(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(45) 0.97(7) 0 0 0 0.28(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(46) 0.97(7) 0 0 0 0.28(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(47) 0.97(7) 0 0 0 0.28(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(48) 0.97(7) 0 0 0 0.28(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(49) 0.97(7) 0 0 0 0.28(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(50) 0.97(7) 0 0 0 0.28(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(51) 0.258 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(52) 0.258 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(53) 0.258 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(54) 0.258 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(55) 0.258 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(56) 0.258 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(57) 0.2363 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(58) 0.2363 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(59) 0.2363 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(60) 0.2363 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(61) 0.2363 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1
H(62) 0.2363 0 0 0 0.2554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1
1.1 1.1 1.1

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
FE(1) FE(2) Z FE(1) C(1) X
FE(2) FE(1) Z FE(2) C(40) X
FE(3) DUM3 Z FE(3) DUM4 X
FE(4) DUM1 Z FE(4) DUM2 X
F(1) C(11) Z F(1) C(12) Y
F(2) C(17) Z F(2) C(18) Y
O(1) FE(2) Z O(1) C(4) Y
O(2) C(40) Z O(2) FE(1) Y
O(3) C(41) Z O(3) FE(1) Y
O(4) C(44) Z O(4) FE(2) Y
O(5) C(42) Z O(5) FE(2) Y
O(6) C(43) Z O(6) C(2) Y
C(1) FE(1) Z C(1) C(2) Y
C(2) FE(1) Z C(2) C(3) Y
C(3) FE(1) Z C(3) C(4) Y
C(4) FE(2) Z C(4) O(1) Y
C(5) FE(2) Z C(5) C(4) Y
C(6) FE(2) Z C(6) C(5) Y
C(7) FE(2) Z C(7) C(6) Y
C(8) C(7) Z C(8) C(9) Y
C(9) C(8) Z C(9) C(10) Y
C(10) C(9) Z C(10) C(11) Y
C(11) C(10) Z C(11) C(12) Y
C(12) C(11) Z C(12) C(13) Y
C(13) C(12) Z C(13) C(8) Y
C(14) C(1) Z C(14) C(15) Y
C(15) C(14) Z C(15) C(16) Y
C(16) C(15) Z C(16) C(17) Y
C(17) C(16) Z C(17) C(18) Y
C(18) C(17) Z C(18) C(19) Y
C(19) C(18) Z C(19) C(14) Y
C(20) FE(4) Z C(20) C(21) Y
C(21) FE(4) Z C(21) C(22) Y
C(22) FE(4) Z C(22) C(23) Y
C(23) FE(4) Z C(23) C(24) Y
C(24) FE(4) Z C(24) C(20) Y
C(25) FE(4) Z C(25) C(26) Y
C(26) FE(4) Z C(26) C(27) Y
C(27) FE(4) Z C(27) C(28) Y
C(28) FE(4) Z C(28) C(29) Y
C(29) FE(4) Z C(29) C(25) Y
C(30) FE(3) Z C(30) C(31) Y
C(31) FE(3) Z C(31) C(32) Y
C(32) FE(3) Z C(32) C(33) Y
C(33) FE(3) Z C(33) C(34) Y
C(34) FE(3) Z C(34) C(30) Y
C(35) FE(3) Z C(35) C(36) Y
C(36) FE(3) Z C(36) C(37) Y
C(37) FE(3) Z C(37) C(38) Y
C(38) FE(3) Z C(38) C(39) Y
C(39) FE(3) Z C(39) C(35) Y
C(40) FE(2) Z C(40) O(2) Y
C(41) FE(2) Z C(41) O(3) Y
C(42) FE(1) Z C(42) O(5) Y
C(43) FE(1) Z C(43) O(6) Y
C(44) FE(1) Z C(44) O(4) Y
C(45) C(46) Z C(45) C(50) Y
C(46) C(47) Z C(46) C(45) Y
C(47) C(48) Z C(47) C(46) Y
C(48) C(49) Z C(48) C(47) Y
C(49) C(50) Z C(49) C(48) Y
C(50) C(45) Z C(50) C(49) Y
C(51) C(52) Z C(51) C(56) Y
C(52) C(53) Z C(52) C(51) Y
C(53) C(54) Z C(53) C(52) Y
C(54) C(55) Z C(54) C(53) Y
C(55) C(56) Z C(55) C(54) Y
C(56) C(51) Z C(56) C(55) Y
C(57) C(58) Z C(57) C(62) Y
C(58) C(59) Z C(58) C(57) Y
C(59) C(60) Z C(59) C(58) Y
C(60) C(61) Z C(60) C(59) Y
C(61) C(62) Z C(61) C(60) Y
C(62) C(57) Z C(62) C(61) Y
H(1) C(1) Z H(1) FE(1) Y
H(2) C(2) Z H(2) FE(1) Y
H(6) C(6) Z H(6) FE(2) Y
H(7) C(7) Z H(7) FE(2) Y
H(9) C(9) Z H(9) C(10) Y
H(10) C(10) Z H(10) C(9) Y
H(12) C(12) Z H(12) C(13) Y
H(13) C(13) Z H(13) C(12) Y
H(15) C(15) Z H(15) C(16) Y
H(16) C(16) Z H(16) C(15) Y
H(18) C(18) Z H(18) C(19) Y
H(19) C(19) Z H(19) C(18) Y
H(21) C(21) Z H(21) FE(4) Y
H(22) C(22) Z H(22) FE(4) Y
H(23) C(23) Z H(23) FE(4) Y
H(24) C(24) Z H(24) FE(4) Y
H(25) C(25) Z H(25) FE(4) Y
H(26) C(26) Z H(26) FE(4) Y
H(27) C(27) Z H(27) FE(4) Y
H(28) C(28) Z H(28) FE(4) Y
H(29) C(29) Z H(29) FE(4) Y
H(31) C(31) Z H(31) FE(3) Y
H(32) C(32) Z H(32) FE(3) Y
H(33) C(33) Z H(33) FE(3) Y
H(34) C(34) Z H(34) FE(3) Y
H(35) C(35) Z H(35) FE(3) Y
H(36) C(36) Z H(36) FE(3) Y
H(37) C(37) Z H(37) FE(3) Y
H(38) C(38) Z H(38) FE(3) Y
H(39) C(39) Z H(39) FE(3) Y
H(45) C(45) Z H(45) C(46) Y
H(46) C(46) Z H(46) C(47) Y
H(47) C(47) Z H(47) C(48) Y
H(48) C(48) Z H(48) C(49) Y
H(49) C(49) Z H(49) C(50) Y
H(50) C(50) Z H(50) C(45) Y
H(51) C(51) Z H(51) C(52) Y
H(52) C(52) Z H(52) C(53) Y
H(53) C(53) Z H(53) C(54) Y
H(54) C(54) Z H(54) C(55) Y
H(55) C(55) Z H(55) C(56) Y
H(56) C(56) Z H(56) C(51) Y
H(57) C(57) Z H(57) C(58) Y
H(58) C(58) Z H(58) C(59) Y
H(59) C(59) Z H(59) C(60) Y
H(60) C(60) Z H(60) C(61) Y
H(61) C(61) Z H(61) C(62) Y
H(62) C(62) Z H(62) C(57) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE(1) FE(2) 2.7906(4) 1_555 1_555 yes
FE(1) C(1) 2.1664(13) 1_555 1_555 yes
FE(1) C(2) 2.0769(12) 1_555 1_555 yes
FE(1) C(3) 2.1603(12) 1_555 1_555 yes
FE(1) C(42) 1.7907(15) 1_555 1_555 yes
FE(1) C(43) 1.8014(14) 1_555 1_555 yes
FE(1) C(44) 1.7994(16) 1_555 1_555 yes
FE(2) O(1) 2.0275(15) 1_555 1_555 yes
FE(2) C(4) 2.0483(11) 1_555 1_555 yes
FE(2) C(5) 2.1435(12) 1_555 1_555 yes
FE(2) C(6) 2.1200(12) 1_555 1_555 yes
FE(2) C(40) 1.7547(16) 1_555 1_555 yes
FE(2) C(41) 1.8028(16) 1_555 1_555 yes
FE(3) C(30) 2.0478(12) 1_555 1_555 yes
FE(3) C(31) 2.0426(12) 1_555 1_555 yes
FE(3) C(32) 2.0528(13) 1_555 1_555 yes
FE(3) C(33) 2.0461(14) 1_555 1_555 yes
FE(3) C(34) 2.0403(14) 1_555 1_555 yes
FE(3) C(35) 2.0570(17) 1_555 1_555 yes
FE(3) C(36) 2.0640(19) 1_555 1_555 yes
FE(3) C(37) 2.0507(17) 1_555 1_555 yes
FE(3) C(38) 2.0411(16) 1_555 1_555 yes
FE(3) C(39) 2.0473(17) 1_555 1_555 yes
FE(4) C(20) 2.0585(12) 1_555 1_555 yes
FE(4) C(21) 2.0542(13) 1_555 1_555 yes
FE(4) C(22) 2.0658(13) 1_555 1_555 yes
FE(4) C(23) 2.0622(13) 1_555 1_555 yes
FE(4) C(24) 2.0506(13) 1_555 1_555 yes
FE(4) C(25) 2.0531(14) 1_555 1_555 yes
FE(4) C(26) 2.0634(15) 1_555 1_555 yes
FE(4) C(27) 2.0701(15) 1_555 1_555 yes
FE(4) C(28) 2.0614(15) 1_555 1_555 yes
FE(4) C(29) 2.0492(15) 1_555 1_555 yes
F(1) C(11) 1.361(3) 1_555 1_555 yes
F(2) C(17) 1.367(3) 1_555 1_555 yes
O(1) C(4) 1.3069(17) 1_555 1_555 yes
O(2) C(40) 1.151(3) 1_555 1_555 yes
O(3) C(41) 1.149(3) 1_555 1_555 yes
O(4) C(44) 1.156(2) 1_555 1_555 yes
O(5) C(42) 1.155(3) 1_555 1_555 yes
O(6) C(43) 1.144(2) 1_555 1_555 yes
C(1) C(2) 1.4155(16) 1_555 1_555 yes
C(1) C(14) 1.4744(17) 1_555 1_555 yes
C(1) H(1) 1.080 1_555 1_555 yes
C(2) C(3) 1.4217(15) 1_555 1_555 yes
C(2) H(2) 1.080 1_555 1_555 yes
C(3) C(4) 1.4820(15) 1_555 1_555 yes
C(3) C(20) 1.4847(15) 1_555 1_555 yes
C(4) C(5) 1.4452(15) 1_555 1_555 yes
C(5) C(6) 1.4475(16) 1_555 1_555 yes
C(5) C(30) 1.4711(15) 1_555 1_555 yes
C(6) C(7) 1.4054(17) 1_555 1_555 yes
C(6) H(6) 1.080 1_555 1_555 yes
C(7) C(8) 1.4723(17) 1_555 1_555 yes
C(7) H(7) 1.080 1_555 1_555 yes
C(8) C(9) 1.394(2) 1_555 1_555 yes
C(8) C(13) 1.402(2) 1_555 1_555 yes
C(9) C(10) 1.392(2) 1_555 1_555 yes
C(9) H(9) 1.083 1_555 1_555 yes
C(10) C(11) 1.380(4) 1_555 1_555 yes
C(10) H(10) 1.083 1_555 1_555 yes
C(11) C(12) 1.388(4) 1_555 1_555 yes
C(12) C(13) 1.394(2) 1_555 1_555 yes
C(12) H(12) 1.083 1_555 1_555 yes
C(13) H(13) 1.083 1_555 1_555 yes
C(14) C(15) 1.4034(19) 1_555 1_555 yes
C(14) C(19) 1.4059(19) 1_555 1_555 yes
C(15) C(16) 1.391(2) 1_555 1_555 yes
C(15) H(15) 1.083 1_555 1_555 yes
C(16) C(17) 1.386(3) 1_555 1_555 yes
C(16) H(16) 1.083 1_555 1_555 yes
C(17) C(18) 1.386(3) 1_555 1_555 yes
C(18) C(19) 1.396(2) 1_555 1_555 yes
C(18) H(18) 1.083 1_555 1_555 yes
C(19) H(19) 1.083 1_555 1_555 yes
C(20) C(21) 1.4359(15) 1_555 1_555 yes
C(20) C(24) 1.4369(15) 1_555 1_555 yes
C(21) C(22) 1.4266(16) 1_555 1_555 yes
C(21) H(21) 1.073 1_555 1_555 yes
C(22) C(23) 1.4282(18) 1_555 1_555 yes
C(22) H(22) 1.073 1_555 1_555 yes
C(23) C(24) 1.4302(16) 1_555 1_555 yes
C(23) H(23) 1.073 1_555 1_555 yes
C(24) H(24) 1.073 1_555 1_555 yes
C(25) C(26) 1.430(2) 1_555 1_555 yes
C(25) C(29) 1.426(2) 1_555 1_555 yes
C(25) H(25) 1.073 1_555 1_555 yes
C(26) C(27) 1.429(2) 1_555 1_555 yes
C(26) H(26) 1.073 1_555 1_555 yes
C(27) C(28) 1.428(2) 1_555 1_555 yes
C(27) H(27) 1.073 1_555 1_555 yes
C(28) C(29) 1.430(2) 1_555 1_555 yes
C(28) H(28) 1.073 1_555 1_555 yes
C(29) H(29) 1.073 1_555 1_555 yes
C(30) C(31) 1.4382(16) 1_555 1_555 yes
C(30) C(34) 1.4407(16) 1_555 1_555 yes
C(31) C(32) 1.4286(15) 1_555 1_555 yes
C(31) H(31) 1.073 1_555 1_555 yes
C(32) C(33) 1.4318(18) 1_555 1_555 yes
C(32) H(32) 1.073 1_555 1_555 yes
C(33) C(34) 1.4254(18) 1_555 1_555 yes
C(33) H(33) 1.073 1_555 1_555 yes
C(34) H(34) 1.073 1_555 1_555 yes
C(35) C(36) 1.426(3) 1_555 1_555 yes
C(35) C(39) 1.434(3) 1_555 1_555 yes
C(35) H(35) 1.073 1_555 1_555 yes
C(36) C(37) 1.430(3) 1_555 1_555 yes
C(36) H(36) 1.073 1_555 1_555 yes
C(37) C(38) 1.426(3) 1_555 1_555 yes
C(37) H(37) 1.073 1_555 1_555 yes
C(38) C(39) 1.424(3) 1_555 1_555 yes
C(38) H(38) 1.073 1_555 1_555 yes
C(39) H(39) 1.073 1_555 1_555 yes
C(45) C(46) 1.388(4) 1_555 1_555 yes
C(45) C(50) 1.377(3) 1_555 1_555 yes
C(45) H(45) 1.083 1_555 1_555 yes
C(46) C(47) 1.396(4) 1_555 1_555 yes
C(46) H(46) 1.083 1_555 1_555 yes
C(47) C(48) 1.382(5) 1_555 1_555 yes
C(47) H(47) 1.083 1_555 1_555 yes
C(48) C(49) 1.390(5) 1_555 1_555 yes
C(48) H(48) 1.083 1_555 1_555 yes
C(49) C(50) 1.391(4) 1_555 1_555 yes
C(49) H(49) 1.083 1_555 1_555 yes
C(50) H(50) 1.083 1_555 1_555 yes


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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
FE(2) FE(1) C(1) 90.21(3) 1_555 1_555 1_555 yes
FE(2) FE(1) C(2) 98.41(3) 1_555 1_555 1_555 yes
FE(2) FE(1) C(3) 76.17(3) 1_555 1_555 1_555 yes
FE(2) FE(1) C(42) 87.24(5) 1_555 1_555 1_555 yes
FE(2) FE(1) C(43) 167.26(5) 1_555 1_555 1_555 yes
FE(2) FE(1) C(44) 75.28(4) 1_555 1_555 1_555 yes
C(1) FE(1) C(2) 38.90(4) 1_555 1_555 1_555 yes
C(1) FE(1) C(3) 71.26(4) 1_555 1_555 1_555 yes
C(1) FE(1) C(42) 93.23(7) 1_555 1_555 1_555 yes
C(1) FE(1) C(43) 101.94(6) 1_555 1_555 1_555 yes
C(1) FE(1) C(44) 160.83(6) 1_555 1_555 1_555 yes
C(2) FE(1) C(3) 39.15(4) 1_555 1_555 1_555 yes
C(2) FE(1) C(42) 131.33(7) 1_555 1_555 1_555 yes
C(2) FE(1) C(43) 88.91(5) 1_555 1_555 1_555 yes
C(2) FE(1) C(44) 129.90(6) 1_555 1_555 1_555 yes
C(3) FE(1) C(42) 156.93(6) 1_555 1_555 1_555 yes
C(3) FE(1) C(43) 103.95(5) 1_555 1_555 1_555 yes
C(3) FE(1) C(44) 92.80(5) 1_555 1_555 1_555 yes
C(42) FE(1) C(43) 95.76(7) 1_555 1_555 1_555 yes
C(42) FE(1) C(44) 98.41(7) 1_555 1_555 1_555 yes
C(43) FE(1) C(44) 92.02(7) 1_555 1_555 1_555 yes
FE(1) FE(2) O(1) 81.56(4) 1_555 1_555 1_555 yes
FE(1) FE(2) C(4) 66.70(3) 1_555 1_555 1_555 yes
FE(1) FE(2) C(5) 93.21(3) 1_555 1_555 1_555 yes
FE(1) FE(2) C(6) 132.70(4) 1_555 1_555 1_555 yes
FE(1) FE(2) C(7) 156.67(4) 1_555 1_555 1_555 yes
FE(1) FE(2) C(40) 89.32(5) 1_555 1_555 1_555 yes
FE(1) FE(2) C(41) 101.97(5) 1_555 1_555 1_555 yes
O(1) FE(2) C(4) 37.40(5) 1_555 1_555 1_555 yes
O(1) FE(2) C(5) 67.75(5) 1_555 1_555 1_555 yes
O(1) FE(2) C(6) 82.40(6) 1_555 1_555 1_555 yes
O(1) FE(2) C(7) 76.09(6) 1_555 1_555 1_555 yes
O(1) FE(2) C(40) 164.65(7) 1_555 1_555 1_555 yes
O(1) FE(2) C(41) 101.33(7) 1_555 1_555 1_555 yes
C(4) FE(2) C(5) 40.25(4) 1_555 1_555 1_555 yes
C(4) FE(2) C(6) 73.69(5) 1_555 1_555 1_555 yes
C(4) FE(2) C(7) 91.12(5) 1_555 1_555 1_555 yes
C(4) FE(2) C(40) 127.37(6) 1_555 1_555 1_555 yes
C(4) FE(2) C(41) 136.50(7) 1_555 1_555 1_555 yes
C(5) FE(2) C(6) 39.69(4) 1_555 1_555 1_555 yes
C(5) FE(2) C(7) 72.27(5) 1_555 1_555 1_555 yes
C(5) FE(2) C(40) 100.70(6) 1_555 1_555 1_555 yes
C(5) FE(2) C(41) 159.94(7) 1_555 1_555 1_555 yes
C(6) FE(2) C(7) 37.73(4) 1_555 1_555 1_555 yes
C(6) FE(2) C(40) 95.01(6) 1_555 1_555 1_555 yes
C(6) FE(2) C(41) 124.75(6) 1_555 1_555 1_555 yes
C(7) FE(2) C(40) 110.91(6) 1_555 1_555 1_555 yes
C(7) FE(2) C(41) 89.02(6) 1_555 1_555 1_555 yes
C(40) FE(2) C(41) 92.60(8) 1_555 1_555 1_555 yes
C(30) FE(3) C(31) 41.17(5) 1_555 1_555 1_555 yes
C(30) FE(3) C(32) 69.04(5) 1_555 1_555 1_555 yes
C(30) FE(3) C(33) 69.03(5) 1_555 1_555 1_555 yes
C(30) FE(3) C(34) 41.27(5) 1_555 1_555 1_555 yes
C(30) FE(3) C(35) 107.08(6) 1_555 1_555 1_555 yes
C(30) FE(3) C(36) 125.07(7) 1_555 1_555 1_555 yes
C(30) FE(3) C(37) 162.71(8) 1_555 1_555 1_555 yes
C(30) FE(3) C(38) 154.70(8) 1_555 1_555 1_555 yes
C(30) FE(3) C(39) 119.52(7) 1_555 1_555 1_555 yes
C(31) FE(3) C(32) 40.83(4) 1_555 1_555 1_555 yes
C(31) FE(3) C(33) 68.87(5) 1_555 1_555 1_555 yes
C(31) FE(3) C(34) 69.25(5) 1_555 1_555 1_555 yes
C(31) FE(3) C(35) 119.18(7) 1_555 1_555 1_555 yes
C(31) FE(3) C(36) 106.62(7) 1_555 1_555 1_555 yes
C(31) FE(3) C(37) 125.30(8) 1_555 1_555 1_555 yes
C(31) FE(3) C(38) 163.12(8) 1_555 1_555 1_555 yes
C(31) FE(3) C(39) 154.32(8) 1_555 1_555 1_555 yes
C(32) FE(3) C(33) 40.89(5) 1_555 1_555 1_555 yes
C(32) FE(3) C(34) 68.96(5) 1_555 1_555 1_555 yes
C(32) FE(3) C(35) 153.85(9) 1_555 1_555 1_555 yes
C(32) FE(3) C(36) 119.28(8) 1_555 1_555 1_555 yes
C(32) FE(3) C(37) 107.49(7) 1_555 1_555 1_555 yes
C(32) FE(3) C(38) 126.07(7) 1_555 1_555 1_555 yes
C(32) FE(3) C(39) 163.73(8) 1_555 1_555 1_555 yes
C(33) FE(3) C(34) 40.83(5) 1_555 1_555 1_555 yes
C(33) FE(3) C(35) 163.89(9) 1_555 1_555 1_555 yes
C(33) FE(3) C(36) 154.45(8) 1_555 1_555 1_555 yes
C(33) FE(3) C(37) 120.17(7) 1_555 1_555 1_555 yes
C(33) FE(3) C(38) 107.93(7) 1_555 1_555 1_555 yes
C(33) FE(3) C(39) 126.27(8) 1_555 1_555 1_555 yes
C(34) FE(3) C(35) 126.13(8) 1_555 1_555 1_555 yes
C(34) FE(3) C(36) 163.16(8) 1_555 1_555 1_555 yes
C(34) FE(3) C(37) 154.85(8) 1_555 1_555 1_555 yes
C(34) FE(3) C(38) 119.91(8) 1_555 1_555 1_555 yes
C(34) FE(3) C(39) 107.53(8) 1_555 1_555 1_555 yes
C(35) FE(3) C(36) 40.48(9) 1_555 1_555 1_555 yes
C(35) FE(3) C(37) 68.14(8) 1_555 1_555 1_555 yes
C(35) FE(3) C(38) 68.52(8) 1_555 1_555 1_555 yes
C(35) FE(3) C(39) 40.91(9) 1_555 1_555 1_555 yes
C(36) FE(3) C(37) 40.66(8) 1_555 1_555 1_555 yes
C(36) FE(3) C(38) 68.71(9) 1_555 1_555 1_555 yes
C(36) FE(3) C(39) 68.71(10) 1_555 1_555 1_555 yes
C(37) FE(3) C(38) 40.80(9) 1_555 1_555 1_555 yes
C(37) FE(3) C(39) 68.53(9) 1_555 1_555 1_555 yes
C(38) FE(3) C(39) 40.77(8) 1_555 1_555 1_555 yes
C(20) FE(4) C(21) 40.87(4) 1_555 1_555 1_555 yes
C(20) FE(4) C(22) 68.47(5) 1_555 1_555 1_555 yes
C(20) FE(4) C(23) 68.72(5) 1_555 1_555 1_555 yes
C(20) FE(4) C(24) 40.94(4) 1_555 1_555 1_555 yes
C(20) FE(4) C(25) 108.66(5) 1_555 1_555 1_555 yes
C(20) FE(4) C(26) 123.21(6) 1_555 1_555 1_555 yes
C(20) FE(4) C(27) 158.31(6) 1_555 1_555 1_555 yes
C(20) FE(4) C(28) 160.30(6) 1_555 1_555 1_555 yes
C(20) FE(4) C(29) 124.36(6) 1_555 1_555 1_555 yes
C(21) FE(4) C(22) 40.52(5) 1_555 1_555 1_555 yes
C(21) FE(4) C(23) 68.40(5) 1_555 1_555 1_555 yes
C(21) FE(4) C(24) 68.58(5) 1_555 1_555 1_555 yes
C(21) FE(4) C(25) 123.21(6) 1_555 1_555 1_555 yes
C(21) FE(4) C(26) 106.89(6) 1_555 1_555 1_555 yes
C(21) FE(4) C(27) 121.44(6) 1_555 1_555 1_555 yes
C(21) FE(4) C(28) 157.29(6) 1_555 1_555 1_555 yes
C(21) FE(4) C(29) 160.10(6) 1_555 1_555 1_555 yes
C(22) FE(4) C(23) 40.48(5) 1_555 1_555 1_555 yes
C(22) FE(4) C(24) 68.25(5) 1_555 1_555 1_555 yes
C(22) FE(4) C(25) 158.31(6) 1_555 1_555 1_555 yes
C(22) FE(4) C(26) 121.57(6) 1_555 1_555 1_555 yes
C(22) FE(4) C(27) 106.00(6) 1_555 1_555 1_555 yes
C(22) FE(4) C(28) 121.72(6) 1_555 1_555 1_555 yes
C(22) FE(4) C(29) 158.62(6) 1_555 1_555 1_555 yes
C(23) FE(4) C(24) 40.70(5) 1_555 1_555 1_555 yes
C(23) FE(4) C(25) 160.37(6) 1_555 1_555 1_555 yes
C(23) FE(4) C(26) 157.25(6) 1_555 1_555 1_555 yes
C(23) FE(4) C(27) 121.55(6) 1_555 1_555 1_555 yes
C(23) FE(4) C(28) 107.15(6) 1_555 1_555 1_555 yes
C(23) FE(4) C(29) 123.57(6) 1_555 1_555 1_555 yes
C(24) FE(4) C(25) 124.62(6) 1_555 1_555 1_555 yes
C(24) FE(4) C(26) 160.32(6) 1_555 1_555 1_555 yes
C(24) FE(4) C(27) 158.42(6) 1_555 1_555 1_555 yes
C(24) FE(4) C(28) 123.50(6) 1_555 1_555 1_555 yes
C(24) FE(4) C(29) 109.05(6) 1_555 1_555 1_555 yes
C(25) FE(4) C(26) 40.65(6) 1_555 1_555 1_555 yes
C(25) FE(4) C(27) 68.29(6) 1_555 1_555 1_555 yes
C(25) FE(4) C(28) 68.38(6) 1_555 1_555 1_555 yes
C(25) FE(4) C(29) 40.68(6) 1_555 1_555 1_555 yes
C(26) FE(4) C(27) 40.46(6) 1_555 1_555 1_555 yes
C(26) FE(4) C(28) 68.12(7) 1_555 1_555 1_555 yes
C(26) FE(4) C(29) 68.31(6) 1_555 1_555 1_555 yes
C(27) FE(4) C(28) 40.45(6) 1_555 1_555 1_555 yes
C(27) FE(4) C(29) 68.28(6) 1_555 1_555 1_555 yes
C(28) FE(4) C(29) 40.71(6) 1_555 1_555 1_555 yes
FE(2) O(1) C(4) 72.17(8) 1_555 1_555 1_555 yes
FE(1) C(1) C(2) 67.13(7) 1_555 1_555 1_555 yes
FE(1) C(1) C(14) 125.84(9) 1_555 1_555 1_555 yes
FE(1) C(1) H(1) 103.29 1_555 1_555 1_555 yes
C(2) C(1) C(14) 121.84(11) 1_555 1_555 1_555 yes
C(2) C(1) H(1) 121.78 1_555 1_555 1_555 yes
C(14) C(1) H(1) 110.0 1_555 1_555 1_555 yes
FE(1) C(2) C(1) 73.97(7) 1_555 1_555 1_555 yes
FE(1) C(2) C(3) 73.59(7) 1_555 1_555 1_555 yes
FE(1) C(2) C(4) 71.01(4) 1_555 1_555 1_555 yes
FE(1) C(2) C(14) 89.53(5) 1_555 1_555 1_555 yes
FE(1) C(2) C(20) 88.14(5) 1_555 1_555 1_555 yes
FE(1) C(2) C(43) 41.40(4) 1_555 1_555 1_555 yes
FE(1) C(2) H(2) 116.68 1_555 1_555 1_555 yes
C(1) C(2) C(3) 125.35(11) 1_555 1_555 1_555 yes
C(1) C(2) H(2) 116.0 1_555 1_555 1_555 yes
C(3) C(2) H(2) 117.6 1_555 1_555 1_555 yes
FE(1) C(3) C(2) 67.26(6) 1_555 1_555 1_555 yes
FE(1) C(3) C(4) 95.36(7) 1_555 1_555 1_555 yes
FE(1) C(3) C(20) 121.02(8) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 124.87(10) 1_555 1_555 1_555 yes
C(2) C(3) C(20) 117.88(10) 1_555 1_555 1_555 yes
C(4) C(3) C(20) 115.76(10) 1_555 1_555 1_555 yes
FE(2) C(4) O(1) 70.43(8) 1_555 1_555 1_555 yes
FE(2) C(4) C(3) 121.58(8) 1_555 1_555 1_555 yes
FE(2) C(4) C(5) 73.42(7) 1_555 1_555 1_555 yes
O(1) C(4) C(3) 117.83(11) 1_555 1_555 1_555 yes
O(1) C(4) C(5) 115.35(11) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 126.68(10) 1_555 1_555 1_555 yes
FE(2) C(5) C(4) 66.33(6) 1_555 1_555 1_555 yes
FE(2) C(5) C(6) 69.28(7) 1_555 1_555 1_555 yes
FE(2) C(5) C(30) 133.31(8) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119.61(10) 1_555 1_555 1_555 yes
C(4) C(5) C(30) 122.43(10) 1_555 1_555 1_555 yes
C(6) C(5) C(30) 117.66(10) 1_555 1_555 1_555 yes
FE(2) C(6) C(5) 71.03(7) 1_555 1_555 1_555 yes
FE(2) C(6) C(7) 74.89(7) 1_555 1_555 1_555 yes
FE(2) C(6) H(6) 113.41 1_555 1_555 1_555 yes
C(5) C(6) C(7) 128.74(11) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 113.99 1_555 1_555 1_555 yes
C(7) C(6) H(6) 114.22 1_555 1_555 1_555 yes
FE(2) C(7) C(6) 67.38(7) 1_555 1_555 1_555 yes
FE(2) C(7) C(8) 123.20(9) 1_555 1_555 1_555 yes
FE(2) C(7) H(7) 96.84 1_555 1_555 1_555 yes
C(6) C(7) C(8) 122.38(12) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 121.12 1_555 1_555 1_555 yes
C(8) C(7) H(7) 113.68 1_555 1_555 1_555 yes
C(7) C(8) C(9) 118.72(15) 1_555 1_555 1_555 yes
C(7) C(8) C(13) 122.88(14) 1_555 1_555 1_555 yes
C(9) C(8) C(13) 118.36(15) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 121.5(2) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 119.04 1_555 1_555 1_555 yes
C(10) C(9) H(9) 119.4 1_555 1_555 1_555 yes
C(9) C(10) C(11) 118.3(2) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 121.6 1_555 1_555 1_555 yes
C(11) C(10) H(10) 120.1 1_555 1_555 1_555 yes
F(1) C(11) C(10) 120.4(4) 1_555 1_555 1_555 yes
F(1) C(11) C(12) 117.2(4) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 122.39(17) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 118.3(2) 1_555 1_555 1_555 yes
C(11) C(12) H(12) 121.1 1_555 1_555 1_555 yes
C(13) C(12) H(12) 120.6 1_555 1_555 1_555 yes
C(8) C(13) C(12) 121.1(2) 1_555 1_555 1_555 yes
C(8) C(13) H(13) 119.89 1_555 1_555 1_555 yes
C(12) C(13) H(13) 119.0 1_555 1_555 1_555 yes
C(1) C(14) C(15) 123.39(12) 1_555 1_555 1_555 yes
C(1) C(14) C(19) 118.14(13) 1_555 1_555 1_555 yes
C(15) C(14) C(19) 118.40(13) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 121.15(15) 1_555 1_555 1_555 yes
C(14) C(15) H(15) 119.79 1_555 1_555 1_555 yes
C(16) C(15) H(15) 119.06 1_555 1_555 1_555 yes
C(15) C(16) C(17) 118.49(17) 1_555 1_555 1_555 yes
C(15) C(16) H(16) 121.4 1_555 1_555 1_555 yes
C(17) C(16) H(16) 120.1 1_555 1_555 1_555 yes
F(2) C(17) C(16) 118.9(3) 1_555 1_555 1_555 yes
F(2) C(17) C(18) 118.5(3) 1_555 1_555 1_555 yes
C(16) C(17) C(18) 122.55(16) 1_555 1_555 1_555 yes
C(17) C(18) C(19) 118.22(17) 1_555 1_555 1_555 yes
C(17) C(18) H(18) 120.4 1_555 1_555 1_555 yes
C(19) C(18) H(18) 121.4 1_555 1_555 1_555 yes
C(14) C(19) C(18) 121.14(16) 1_555 1_555 1_555 yes
C(14) C(19) H(19) 120.1 1_555 1_555 1_555 yes
C(18) C(19) H(19) 118.8 1_555 1_555 1_555 yes
C(3) C(20) C(21) 127.47(10) 1_555 1_555 1_555 yes
C(3) C(20) C(24) 125.31(10) 1_555 1_555 1_555 yes
C(21) C(20) C(24) 107.22(10) 1_555 1_555 1_555 yes
C(20) C(21) C(22) 108.30(11) 1_555 1_555 1_555 yes
C(20) C(21) H(21) 125.3 1_555 1_555 1_555 yes
C(22) C(21) H(21) 126.4 1_555 1_555 1_555 yes
C(21) C(22) C(23) 108.29(10) 1_555 1_555 1_555 yes
C(21) C(22) H(22) 125.82 1_555 1_555 1_555 yes
C(23) C(22) H(22) 125.89 1_555 1_555 1_555 yes
C(22) C(23) C(24) 107.78(10) 1_555 1_555 1_555 yes
C(22) C(23) H(23) 126.7 1_555 1_555 1_555 yes
C(24) C(23) H(23) 125.6 1_555 1_555 1_555 yes
C(20) C(24) C(23) 108.42(10) 1_555 1_555 1_555 yes
C(20) C(24) H(24) 125.48 1_555 1_555 1_555 yes
C(23) C(24) H(24) 126.10 1_555 1_555 1_555 yes
C(26) C(25) C(29) 107.90(13) 1_555 1_555 1_555 yes
C(26) C(25) H(25) 126.0 1_555 1_555 1_555 yes
C(29) C(25) H(25) 126.07 1_555 1_555 1_555 yes
C(25) C(26) C(27) 108.09(13) 1_555 1_555 1_555 yes
C(25) C(26) H(26) 125.5 1_555 1_555 1_555 yes
C(27) C(26) H(26) 126.4 1_555 1_555 1_555 yes
C(26) C(27) C(28) 107.89(13) 1_555 1_555 1_555 yes
C(26) C(27) H(27) 125.92 1_555 1_555 1_555 yes
C(28) C(27) H(27) 126.18 1_555 1_555 1_555 yes
C(27) C(28) C(29) 107.99(13) 1_555 1_555 1_555 yes
C(27) C(28) H(28) 126.3 1_555 1_555 1_555 yes
C(29) C(28) H(28) 125.7 1_555 1_555 1_555 yes
C(25) C(29) C(28) 108.12(13) 1_555 1_555 1_555 yes
C(25) C(29) H(29) 125.61 1_555 1_555 1_555 yes
C(28) C(29) H(29) 126.3 1_555 1_555 1_555 yes
C(5) C(30) C(31) 126.37(10) 1_555 1_555 1_555 yes
C(5) C(30) C(34) 126.25(11) 1_555 1_555 1_555 yes
C(31) C(30) C(34) 107.37(10) 1_555 1_555 1_555 yes
C(30) C(31) C(32) 108.30(10) 1_555 1_555 1_555 yes
C(30) C(31) H(31) 126.11 1_555 1_555 1_555 yes
C(32) C(31) H(31) 125.59 1_555 1_555 1_555 yes
C(31) C(32) C(33) 107.87(11) 1_555 1_555 1_555 yes
C(31) C(32) H(32) 126.6 1_555 1_555 1_555 yes
C(33) C(32) H(32) 125.6 1_555 1_555 1_555 yes
C(32) C(33) C(34) 108.39(10) 1_555 1_555 1_555 yes
C(32) C(33) H(33) 125.84 1_555 1_555 1_555 yes
C(34) C(33) H(33) 125.76 1_555 1_555 1_555 yes
C(30) C(34) C(33) 108.06(11) 1_555 1_555 1_555 yes
C(30) C(34) H(34) 126.3 1_555 1_555 1_555 yes
C(33) C(34) H(34) 125.7 1_555 1_555 1_555 yes
C(36) C(35) C(39) 108.45(17) 1_555 1_555 1_555 yes
C(36) C(35) H(35) 126.4 1_555 1_555 1_555 yes
C(39) C(35) H(35) 125.1 1_555 1_555 1_555 yes
C(35) C(36) C(37) 107.41(19) 1_555 1_555 1_555 yes
C(35) C(36) H(36) 126.4 1_555 1_555 1_555 yes
C(37) C(36) H(36) 126.2 1_555 1_555 1_555 yes
C(36) C(37) C(38) 108.42(18) 1_555 1_555 1_555 yes
C(36) C(37) H(37) 126.0 1_555 1_555 1_555 yes
C(38) C(37) H(37) 125.6 1_555 1_555 1_555 yes
C(37) C(38) C(39) 108.08(18) 1_555 1_555 1_555 yes
C(37) C(38) H(38) 125.4 1_555 1_555 1_555 yes
C(39) C(38) H(38) 126.5 1_555 1_555 1_555 yes
C(35) C(39) C(38) 107.63(19) 1_555 1_555 1_555 yes
C(35) C(39) H(39) 126.8 1_555 1_555 1_555 yes
C(38) C(39) H(39) 125.5 1_555 1_555 1_555 yes
FE(2) C(40) O(2) 177.4(2) 1_555 1_555 1_555 yes
FE(2) C(41) O(3) 176.1(2) 1_555 1_555 1_555 yes
FE(1) C(42) O(5) 177.05(19) 1_555 1_555 1_555 yes
FE(1) C(43) O(6) 177.04(19) 1_555 1_555 1_555 yes
FE(1) C(44) O(4) 174.84(16) 1_555 1_555 1_555 yes
C(46) C(45) C(50) 120.0(2) 1_555 1_555 1_555 yes
C(46) C(45) H(45) 120.0 1_555 1_555 1_555 yes
C(50) C(45) H(45) 120.0 1_555 1_555 1_555 yes
C(45) C(46) C(47) 120.5(2) 1_555 1_555 1_555 yes
C(45) C(46) H(46) 119.3 1_555 1_555 1_555 yes
C(47) C(46) H(46) 120.2 1_555 1_555 1_555 yes
C(46) C(47) C(48) 119.5(3) 1_555 1_555 1_555 yes
C(46) C(47) H(47) 120.1 1_555 1_555 1_555 yes
C(48) C(47) H(47) 120.4 1_555 1_555 1_555 yes
C(47) C(48) C(49) 119.6(2) 1_555 1_555 1_555 yes
C(47) C(48) H(48) 120.4 1_555 1_555 1_555 yes
C(49) C(48) H(48) 119.9 1_555 1_555 1_555 yes
C(48) C(49) C(50) 120.7(2) 1_555 1_555 1_555 yes
C(48) C(49) H(49) 119.8 1_555 1_555 1_555 yes
C(50) C(49) H(49) 119.5 1_555 1_555 1_555 yes
C(45) C(50) C(49) 119.6(2) 1_555 1_555 1_555 yes
C(45) C(50) H(50) 119.9 1_555 1_555 1_555 yes
C(49) C(50) H(50) 120.5 1_555 1_555 1_555 yes

_xd_mas_file                     
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D MASTER FILE >>> $Revision: 2016.01 (Jul 08 2016)$          18-Feb-21!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TITLE FEDIMER 
CELL     18.2892   24.9311   10.3706   90.0000  106.4467   90.0000
CELLSD    0.0003    0.0005    0.0002    0.0000    0.0007    0.0000
WAVE     0.71073
LATT  A C
SYMM     +X,-Y,1/2+Z
BANK SCM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
    MODULE *XDLSM
SELECT  model 4 2 1 0 based_on F^2 test verbose 1
SELECT  cycle 50 dampk 1. cmin 0.6 cmax 1. eigcut 1.d-09 convcrit 0.0
SAVE  *deriv *lsqmat *cormat
SOLVE  *inv diag *cond
!------------------------------------------------------------------------------
SCAT CORE SPHV DEFV   1S  2S  3S  4S  2P  3P  4P  3D  4D  4F  5S  5P  6S  6P  5D  7S  6D  5F  DELF'   DELF''  NSCTL
Fe   CHFW CHFW CSZD    2   2   2   2   6   6   0  -6   0   0   0   0   0   0   0   0   0   0  0.3460  0.8440  0.954
F    CHFW CHFW CSZD    2  -2   0   0  -5   0   0   0   0   0   0   0   0   0   0   0   0   0  0.0170  0.0100  0.565
O    CHFW CHFW CSZD    2  -2   0   0  -4   0   0   0   0   0   0   0   0   0   0   0   0   0  0.0110  0.0060  0.580
C    CHFW CHFW CSZD    2  -2   0   0  -2   0   0   0   0   0   0   0   0   0   0   0   0   0  0.0030  0.0020  0.665
Cv   CHFW CHFW CSZD    2  -1   0   0  -3   0   0   0   0   0   0   0   0   0   0   0   0   0  0.0030  0.0020  0.665
H    CHFW CHFW CSZD   -1   0   0   0   0   0   0   0   0   0   0   0   0   0   0   0   0   0  0.0000  0.0000 -0.374
END SCAT
!------------------------------------------------------------------------------
ATOM     ATOM0    AX1 ATOM1    ATOM2   AX2 R/L TP TBL KAP LMX SITESYM  CHEMCON
Fe(1)    Fe(2)     Z  Fe(1)    C(1)     X   R   2  1   1   4  NO   
Fe(2)    Fe(1)     Z  Fe(2)    C(40)    X   R   2  1   2   4  NO   
Fe(3)    DUM3      Z  Fe(3)    DUM4     X   R   2  1   3   4  NO   
Fe(4)    DUM1      Z  Fe(4)    DUM2     X   R   2  1   3   4  NO   
F(1)     C(11)     Z  F(1)     C(12)    Y   R   2  2   4   4  NO   
F(2)     C(17)     Z  F(2)     C(18)    Y   R   2  2   4   4  NO   
O(1)     Fe(2)     Z  O(1)     C(4)     Y   R   2  3   5   4  NO   
O(2)     C(40)     Z  O(2)     Fe(1)    Y   R   2  3   6   4  NO   
O(3)     C(41)     Z  O(3)     Fe(1)    Y   R   2  3   6   4  NO   
O(4)     C(44)     Z  O(4)     Fe(2)    Y   R   2  3   6   4  NO   
O(5)     C(42)     Z  O(5)     Fe(2)    Y   R   2  3   6   4  NO   
O(6)     C(43)     Z  O(6)     C(2)     Y   R   2  3   6   4  NO   
C(1)     Fe(1)     Z  C(1)     C(2)     Y   R   2  5   7   4  NO   
C(2)     Fe(1)     Z  C(2)     C(3)     Y   R   2  5   7   4  NO   
C(3)     Fe(1)     Z  C(3)     C(4)     Y   R   2  5   7   4  NO   
C(4)     Fe(2)     Z  C(4)     O(1)     Y   R   2  5   7   4  NO   
C(5)     Fe(2)     Z  C(5)     C(4)     Y   R   2  5   7   4  NO   
C(6)     Fe(2)     Z  C(6)     C(5)     Y   R   2  5   7   4  NO   
C(7)     Fe(2)     Z  C(7)     C(6)     Y   R   2  5   7   4  NO   
C(8)     C(7)      Z  C(8)     C(9)     Y   R   2  4   8   4  NO   
C(9)     C(8)      Z  C(9)     C(10)    Y   R   2  4   8   4  NO   
C(10)    C(9)      Z  C(10)    C(11)    Y   R   2  4   8   4  NO   
C(11)    C(10)     Z  C(11)    C(12)    Y   R   2  4   8   4  NO   
C(12)    C(11)     Z  C(12)    C(13)    Y   R   2  4   8   4  NO   
C(13)    C(12)     Z  C(13)    C(8)     Y   R   2  4   8   4  NO   
C(14)    C(1)      Z  C(14)    C(15)    Y   R   2  4   8   4  NO   
C(15)    C(14)     Z  C(15)    C(16)    Y   R   2  4   8   4  NO   
C(16)    C(15)     Z  C(16)    C(17)    Y   R   2  4   8   4  NO   
C(17)    C(16)     Z  C(17)    C(18)    Y   R   2  4   8   4  NO   
C(18)    C(17)     Z  C(18)    C(19)    Y   R   2  4   8   4  NO   
C(19)    C(18)     Z  C(19)    C(14)    Y   R   2  4   8   4  NO   
C(20)    Fe(4)     Z  C(20)    C(21)    Y   R   2  5   9   4  NO   
C(21)    Fe(4)     Z  C(21)    C(22)    Y   R   2  5   9   4  NO   
C(22)    Fe(4)     Z  C(22)    C(23)    Y   R   2  5   9   4  NO   
C(23)    Fe(4)     Z  C(23)    C(24)    Y   R   2  5   9   4  NO   
C(24)    Fe(4)     Z  C(24)    C(20)    Y   R   2  5   9   4  NO   
C(25)    Fe(4)     Z  C(25)    C(26)    Y   R   2  5   9   4  NO   
C(26)    Fe(4)     Z  C(26)    C(27)    Y   R   2  5   9   4  NO   
C(27)    Fe(4)     Z  C(27)    C(28)    Y   R   2  5   9   4  NO   
C(28)    Fe(4)     Z  C(28)    C(29)    Y   R   2  5   9   4  NO   
C(29)    Fe(4)     Z  C(29)    C(25)    Y   R   2  5   9   4  NO   
C(30)    Fe(3)     Z  C(30)    C(31)    Y   R   2  5   9   4  NO   
C(31)    Fe(3)     Z  C(31)    C(32)    Y   R   2  5   9   4  NO   
C(32)    Fe(3)     Z  C(32)    C(33)    Y   R   2  5   9   4  NO   
C(33)    Fe(3)     Z  C(33)    C(34)    Y   R   2  5   9   4  NO   
C(34)    Fe(3)     Z  C(34)    C(30)    Y   R   2  5   9   4  NO   
C(35)    Fe(3)     Z  C(35)    C(36)    Y   R   2  5   9   4  NO   
C(36)    Fe(3)     Z  C(36)    C(37)    Y   R   2  5   9   4  NO   
C(37)    Fe(3)     Z  C(37)    C(38)    Y   R   2  5   9   4  NO   
C(38)    Fe(3)     Z  C(38)    C(39)    Y   R   2  5   9   4  NO   
C(39)    Fe(3)     Z  C(39)    C(35)    Y   R   2  5   9   4  NO   
C(40)    Fe(2)     Z  C(40)    O(2)     Y   R   2  4  10   4  NO   
C(41)    Fe(2)     Z  C(41)    O(3)     Y   R   2  4  10   4  NO   
C(42)    Fe(1)     Z  C(42)    O(5)     Y   R   2  4  10   4  NO   
C(43)    Fe(1)     Z  C(43)    O(6)     Y   R   2  4  10   4  NO   
C(44)    Fe(1)     Z  C(44)    O(4)     Y   R   2  4  10   4  NO   
C(45)    C(46)     Z  C(45)    C(50)    Y   R   2  4   8   4  NO   
C(46)    C(47)     Z  C(46)    C(45)    Y   R   2  4   8   4  NO   
C(47)    C(48)     Z  C(47)    C(46)    Y   R   2  4   8   4  NO   
C(48)    C(49)     Z  C(48)    C(47)    Y   R   2  4   8   4  NO   
C(49)    C(50)     Z  C(49)    C(48)    Y   R   2  4   8   4  NO   
C(50)    C(45)     Z  C(50)    C(49)    Y   R   2  4   8   4  NO   
C(51)    C(52)     Z  C(51)    C(56)    Y   R   2  4   8   4  NO   
C(52)    C(53)     Z  C(52)    C(51)    Y   R   2  4   8   4  NO   C(51)
C(53)    C(54)     Z  C(53)    C(52)    Y   R   2  4   8   4  NO   C(51)
C(54)    C(55)     Z  C(54)    C(53)    Y   R   2  4   8   4  NO   C(51)
C(55)    C(56)     Z  C(55)    C(54)    Y   R   2  4   8   4  NO   C(51)
C(56)    C(51)     Z  C(56)    C(55)    Y   R   2  4   8   4  NO   C(51)
C(57)    C(58)     Z  C(57)    C(62)    Y   R   2  4   8   4  NO   
C(58)    C(59)     Z  C(58)    C(57)    Y   R   2  4   8   4  NO   C(57)
C(59)    C(60)     Z  C(59)    C(58)    Y   R   2  4   8   4  NO   C(57)
C(60)    C(61)     Z  C(60)    C(59)    Y   R   2  4   8   4  NO   C(57)
C(61)    C(62)     Z  C(61)    C(60)    Y   R   2  4   8   4  NO   C(57)
C(62)    C(57)     Z  C(62)    C(61)    Y   R   2  4   8   4  NO   C(57)
H(1)     C(1)      Z  H(1)     Fe(1)    Y   R   1  6  11   2  NO   
H(2)     C(2)      Z  H(2)     Fe(1)    Y   R   1  6  11   2  NO   
H(6)     C(6)      Z  H(6)     Fe(2)    Y   R   1  6  11   2  NO   
H(7)     C(7)      Z  H(7)     Fe(2)    Y   R   1  6  11   2  NO   
H(9)     C(9)      Z  H(9)     C(10)    Y   R   1  6  11   2  NO   
H(10)    C(10)     Z  H(10)    C(9)     Y   R   1  6  11   2  NO   
H(12)    C(12)     Z  H(12)    C(13)    Y   R   1  6  11   2  NO   H(10)
H(13)    C(13)     Z  H(13)    C(12)    Y   R   1  6  11   2  NO   H(9)
H(15)    C(15)     Z  H(15)    C(16)    Y   R   1  6  11   2  NO   
H(16)    C(16)     Z  H(16)    C(15)    Y   R   1  6  11   2  NO   
H(18)    C(18)     Z  H(18)    C(19)    Y   R   1  6  11   2  NO   H(16)
H(19)    C(19)     Z  H(19)    C(18)    Y   R   1  6  11   2  NO   H(15)
H(21)    C(21)     Z  H(21)    Fe(4)    Y   R   1  6  11   2  NO   
H(22)    C(22)     Z  H(22)    Fe(4)    Y   R   1  6  11   2  NO   
H(23)    C(23)     Z  H(23)    Fe(4)    Y   R   1  6  11   2  NO   H(22)
H(24)    C(24)     Z  H(24)    Fe(4)    Y   R   1  6  11   2  NO   H(21)
H(25)    C(25)     Z  H(25)    Fe(4)    Y   R   1  6  11   2  NO   
H(26)    C(26)     Z  H(26)    Fe(4)    Y   R   1  6  11   2  NO   H(25)
H(27)    C(27)     Z  H(27)    Fe(4)    Y   R   1  6  11   2  NO   H(25)
H(28)    C(28)     Z  H(28)    Fe(4)    Y   R   1  6  11   2  NO   H(25)
H(29)    C(29)     Z  H(29)    Fe(4)    Y   R   1  6  11   2  NO   H(25)
H(31)    C(31)     Z  H(31)    Fe(3)    Y   R   1  6  11   2  NO   
H(32)    C(32)     Z  H(32)    Fe(3)    Y   R   1  6  11   2  NO   
H(33)    C(33)     Z  H(33)    Fe(3)    Y   R   1  6  11   2  NO   H(32)
H(34)    C(34)     Z  H(34)    Fe(3)    Y   R   1  6  11   2  NO   H(31)
H(35)    C(35)     Z  H(35)    Fe(3)    Y   R   1  6  11   2  NO   
H(36)    C(36)     Z  H(36)    Fe(3)    Y   R   1  6  11   2  NO   H(35)
H(37)    C(37)     Z  H(37)    Fe(3)    Y   R   1  6  11   2  NO   H(35)
H(38)    C(38)     Z  H(38)    Fe(3)    Y   R   1  6  11   2  NO   H(35)
H(39)    C(39)     Z  H(39)    Fe(3)    Y   R   1  6  11   2  NO   H(35)
H(45)    C(45)     Z  H(45)    C(46)    Y   R   1  6  11   2  NO   
H(46)    C(46)     Z  H(46)    C(47)    Y   R   1  6  11   2  NO   H(45)
H(47)    C(47)     Z  H(47)    C(48)    Y   R   1  6  11   2  NO   H(45)
H(48)    C(48)     Z  H(48)    C(49)    Y   R   1  6  11   2  NO   H(45)
H(49)    C(49)     Z  H(49)    C(50)    Y   R   1  6  11   2  NO   H(45)
H(50)    C(50)     Z  H(50)    C(45)    Y   R   1  6  11   2  NO   H(45)
H(51)    C(51)     Z  H(51)    C(52)    Y   R   1  6  11   2  NO   
H(52)    C(52)     Z  H(52)    C(53)    Y   R   1  6  11   2  NO   H(51)
H(53)    C(53)     Z  H(53)    C(54)    Y   R   1  6  11   2  NO   H(51)
H(54)    C(54)     Z  H(54)    C(55)    Y   R   1  6  11   2  NO   H(51)
H(55)    C(55)     Z  H(55)    C(56)    Y   R   1  6  11   2  NO   H(51)
H(56)    C(56)     Z  H(56)    C(51)    Y   R   1  6  11   2  NO   H(51)
H(57)    C(57)     Z  H(57)    C(58)    Y   R   1  6  11   2  NO   
H(58)    C(58)     Z  H(58)    C(59)    Y   R   1  6  11   2  NO   H(57)
H(59)    C(59)     Z  H(59)    C(60)    Y   R   1  6  11   2  NO   H(57)
H(60)    C(60)     Z  H(60)    C(61)    Y   R   1  6  11   2  NO   H(57)
H(61)    C(61)     Z  H(61)    C(62)    Y   R   1  6  11   2  NO   H(57)
H(62)    C(62)     Z  H(62)    C(57)    Y   R   1  6  11   2  NO   H(57)
DUM0      0.0000  0.0000  0.0000
!Fe(4)
DUM1      0.479  0.934  0.804
DUM2      0.565  0.901  0.740
!Fe(3)
DUM3      0.569  0.854  0.314
DUM4      0.653  0.820  0.468
END ATOM
!------------------------------------------------------------------------------
GROUP2   H(45) C(45) H(46) C(46) H(47) C(47) H(48) C(48) H(49) C(49) H(50) C(50)     
GROUP3   H(51) C(51) H(52) C(52) H(53) C(53) H(54) C(54) H(55) C(55) H(56) C(56) H(57) C(57) H(58) C(58) H(59) C(59) H(60) C(60) H(61) C(61) H(62) C(62)
KEEP     kappa  1  2  3  4  5  6  7  8  9  10  11
KEEP     charge group1 group2 group3
!KEEP     rigid group1
RESET    bond C(1) H(1) 1.080
RESET    bond C(2) H(2) 1.080
RESET    bond C(6) H(6) 1.080
RESET    bond C(7) H(7) 1.080
RESET    bond C(9) H(9) 1.083
RESET    bond C(10) H(10) 1.083
RESET    bond C(12) H(12) 1.083
RESET    bond C(13) H(13) 1.083
RESET    bond C(15) H(15) 1.083
RESET    bond C(16) H(16) 1.083
RESET    bond C(18) H(18) 1.083
RESET    bond C(19) H(19) 1.083
RESET    bond C(21) H(21) 1.073
RESET    bond C(22) H(22) 1.073
RESET    bond C(23) H(23) 1.073
RESET    bond C(24) H(24) 1.073
RESET    bond C(25) H(25) 1.073
RESET    bond C(26) H(26) 1.073
RESET    bond C(27) H(27) 1.073
RESET    bond C(28) H(28) 1.073
RESET    bond C(29) H(29) 1.073
RESET    bond C(31) H(31) 1.073
RESET    bond C(32) H(32) 1.073
RESET    bond C(33) H(33) 1.073
RESET    bond C(34) H(34) 1.073
RESET    bond C(35) H(35) 1.073
RESET    bond C(36) H(36) 1.073
RESET    bond C(37) H(37) 1.073
RESET    bond C(38) H(38) 1.073
RESET    bond C(39) H(39) 1.073
RESET    bond C(45) H(45) 1.083
RESET    bond C(46) H(46) 1.083
RESET    bond C(47) H(47) 1.083
RESET    bond C(48) H(48) 1.083
RESET    bond C(49) H(49) 1.083
RESET    bond C(50) H(50) 1.083
RESET    bond C(51) H(51) 1.083
RESET    bond C(52) H(52) 1.083
RESET    bond C(53) H(53) 1.083
RESET    bond C(54) H(54) 1.083
RESET    bond C(55) H(55) 1.083
RESET    bond C(56) H(56) 1.083
RESET    bond C(57) H(57) 1.083
RESET    bond C(58) H(58) 1.083
RESET    bond C(59) H(59) 1.083
RESET    bond C(60) H(60) 1.083
RESET    bond C(61) H(61) 1.083
RESET    bond C(62) H(62) 1.083
WEIGHT   0.01 0.1 .0 .0 .0 0.3333
!SWAT g 0.00 U 0.00
SKIP     obs 0. 1.d10 *sigobs 1.5 1.d06 sinthl 0. 1.0
PRINT    sinthl .0 2. obs 0. 15. delta 0. 10. *del% 80 100 extcn 80. 100. *abssc
!EXTCN    *iso aniso *type_1 type_2 type_3 distr_g *distr_l msc_0  msc_1
DMSDA    1.1  2.5
FOUR     fmod1 4 2 1 0  fmod2 -1 2 1 0
!CON      num1 par1/iat1 num2 par2/iat2 ... = num0
!------------------------------------------------------------------------------
KEY     XYZ --U2-- ----U3---- ------U4------- M- -D- --Q-- ---O--- ----H----
Fe(1)   111 111111 0000000000 000000000000000 10 111 11111 1111111 111111111
Fe(2)   111 111111 0000000000 000000000000000 10 111 11111 1111111 111111111
Fe(3)   111 111111 0000000000 000000000000000 10 111 11111 1111111 111111111
Fe(4)   111 111111 0000000000 000000000000000 10 111 11111 1111111 111111111
F(1)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
F(2)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
O(1)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
O(2)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
O(3)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
O(4)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
O(5)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
O(6)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(1)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(2)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(3)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(4)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(5)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(6)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(7)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(8)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(9)    111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(10)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(11)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(12)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(13)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(14)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(15)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(16)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(17)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(18)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(19)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(20)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(21)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(22)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(23)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(24)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(25)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(26)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(27)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(28)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(29)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(30)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(31)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(32)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(33)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(34)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(35)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(36)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(37)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(38)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(39)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(40)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(41)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(42)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(43)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(44)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(45)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(46)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(47)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(48)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(49)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(50)   111 111111 0000000000 000000000000000 10 111 11111 1111111 000000000
C(51)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(52)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(53)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(54)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(55)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(56)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(57)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(58)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(59)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(60)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(61)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
C(62)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(1)    000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(2)    000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(6)    000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(7)    000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(9)    000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(10)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(12)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(13)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(15)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(16)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(18)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(19)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(21)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(22)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(23)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(24)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(25)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(26)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(27)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(28)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(29)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(31)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(32)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(33)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(34)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(35)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(36)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(37)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(38)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(39)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(45)   000 100000 0000000000 000000000000000 10 001 00000 0000000 000000000
H(46)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(47)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(48)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(49)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(50)   000 100000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(51)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(52)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(53)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(54)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(55)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(56)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(57)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(58)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(59)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(60)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(61)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
H(62)   000 000000 0000000000 000000000000000 00 000 00000 0000000 000000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
KAPPA   000000
EXTCN   0000000
OVTHP   0
SCALE   1
END KEY
!------------------------------------------------------------------------------
   END XDLSM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDFFT
SELECT   *fobs *fmod1 fmod2  snlmin 0. snlmax 2.  sig 3. phase 0.
SELECT   gridsize 0.2 scale 1. npeak 10  nhole 10  neutron  gridf  peakf
END XDFFT
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE *XDFOUR
SELECT   *fobs *fmod1 fmod2 print snlmin 0. snlmax 2.
GRID     *3-points perp cryst
ATOM     label Fe(1) symm 1 trans 0 0 0 *mark on plot
ATOM     label Fe(2) symm 1 trans 0 0 0 *mark on plot
ATOM     label C(3) symm 1 trans 0 0 0 *mark on plot
LIMITS   xmin -4.0 xmax 4.0 nx 100
LIMITS   ymin -4.0 ymax 4.0 ny 100
LIMITS   zmin  0.0 zmax 0.0 nz  1
   END XDFOUR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDPROP
!
!-----General section-----
!
SIZE     napl 100
MODEL    iam *multipole
! *au will print results in a.u. but input is always given in Ang
SELECT   numdx  *esd  au  verbose 1
PROPERTY *rho d2rho defden gradrho valence core nucpot ef efg
PROPERTY  esp oep nci dori sedd ked ped ted srho eig2
!
! Define the cluster of atoms to be included:
!CRYSTAL alim [amin] [amax] blim [bmin] [bmax] clim [cmin] [cmax]
!APPLY    symm 1 translations 0 0 0 ato(1) ato(2) ...
!GROUP    ato(1) ato(2) ... (atom label)
!OMIT     57  -74  105  -122
!
! Parameters for topological analysis:
SELECT   cpcut 1.0d-6 lmax 4  nstep 20  rcut 4.0 
SELECT   scale 0.05  dx 0.001  ds 0.005 
SELECT   rEcrit 0.00001  rNcrit 0.00001
!
! Parameters for the integration routine:
ODESOLVE *rk bs eps 1.D-06 stepi 0.01
QUADINT  iqt 2  Nrad 50  Nang 194  Becke  *Stock
!
! Method for calculation of ESP/EF/EFG
EPFG  EP aMM mMM *EPMM  rCrit1 6.0 rCrit2 15.
! Origin of the coordinate system for molecular moments
ORIGIN  *mass charge geom ucell
!
! Export atomic moments to Orient/MIN16
!EXPORT  *orient *min16 lmax [4] nmol [k] natmol [i=1..k]
!
!------End of General section-----
!
! Atomic/Molecular moments from pseudoatoms :
MULTMOM
!
! Calculate d-orbital populations for transition metals
D-POP use *Pv *P00
!
! Atomic/Molecular from STOCKHOLDER partitioning:
STOCKMOM atoms *all select ato(1) ato(2) ...
!
! Evaluation of intermolecular interaction energy and lattice energy:
!
!ATATPOT  *EXREP spack  *wilcox lj
!ATATPOT  *DISPR spack  *wilcox lj
!HBONDS   atoH(1) ato(1) rHBOND(1) atoH(2) ato(2) rHBOND(2) ...
!HPOLAR   atoH(1) atoH(2) ....
!
!INTEREN  frag 1  nat1 -nat2 *neutral
!INTEREN  frag 2  nat3 -nat4 *neutral
!INTEREN  EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
!LATEN    frag1 1 -10  *neutral
!LATEN    radii  0. 100. 
!LATEN    EP aMM  mMM *EPMM  rCrit1 4. rCrit2 15.
!
NUCPROP (*)all (*)selected [n1] [n2] [-n3] ...
!
! Atomic charges fitting electrostatic potential:
!QFIT     grid 11 length 7.0 width 1.0 constrain false
!CONSTRAIN ato(1) ato(2) ...
!
! Function plots:
!POINT    x y z
!LINE     ato(1) ato(2)  npts 50
!LINE     points x1 y1 z1 x2 y2 z2 npts 50
!VECPLOT  *labels *zcut 1.2 omitrad 0.2 *vcut 0.8  vscale 1. xytol 0.4
!MAP      atoms ato(1) ato(2) ato(3) npts 50 stepsize 0.1
!MAP      bvect1 x1 y1 z1 bvect2 x2 y2 z2 cen x0 y0 z0 npts 50 stepsize 0.1
!CUBE     centre x y z   npts 30  stepsize 0.1
!CUBE     Fe(1) Fe(2)  npts 200  stepsize 0.1
!
! Gradient field plots (only for rho and esp functions):
TRAJPLT  origin atom Fe(1)
TRAJPLT  xaxis  atom Fe(2) Xdim1 -4.0 Xdim2 4.0
TRAJPLT  yaxis  atom C(3) Ydim1 -4.0 Ydim2 4.0
TRAJPLT  mark *atoms *labels *bonds *cps *basins *hbonds
TRAJPLT  params Circle 0.1 ATrad 0.05 CPrad 0.08 CPgrid 0.3 CPlim 1.0d-4
TRAJPLT  *plot *plane npath 72 *zcut 0.3 *xytol 0.5 *all select ato(1)
!
! Local Source Function (only for rho and esp functions):
!SOURCE   refpoint x y z
!SOURCE   point x y z 
!SOURCE   line  ato(1) ato(2)  npts 50
!SOURCE   map atoms ato(1) ato(2) ato(3) npts 100 stepsize 0.1
!SOURCE   cube ato(1) ato(2) ato(3) npts 20 stepsize 0.1
!
! Topological analysis:
CPSEARCH bond C(40) O(2)
CPSEARCH bond C(41) O(3)
CPSEARCH bond C(42) O(5)
CPSEARCH bond C(43) O(6)
CPSEARCH bond C(44) O(4)
CPSEARCH bond Fe(1) Fe(2)
CPSEARCH bond rmin  1.2 rmax  2.4
!CPSEARCH ring ato(1) ato(2) ...
!CPSEARCH shell ato(1) rmin 0.3 rmax 0.5 nrad 5 nang 11 11 cutoff 16.0
!CPSEARCH bubble ato(1) rmin 0.3 rmax 0.5 curv -3 ncps 3
!CPSEARCH point x y z
!CPSEARCH start file.cps
!BPATH Fe(1) Fe(2) algrithm 2
!BPATH Fe(1) C(1) algrithm 2
!BPATH Fe(1) C(2) algrithm 2
!BPATH Fe(1) C(3) algrithm 2
!BPATH Fe(1) C(42) algrithm 2
!BPATH Fe(1) C(43) algrithm 2
!BPATH Fe(1) C(44) algrithm 2
!BPATH Fe(2) O(1) algrithm 2
!BPATH Fe(2) C(4) algrithm 2
!BPATH Fe(2) C(5) algrithm 2
!BPATH Fe(2) C(6) algrithm 2
!BPATH Fe(2) C(7) algrithm 2
!BPATH Fe(2) C(40) algrithm 2
!BPATH Fe(2) C(41) algrithm 2
!BPATH C(40) O(2) algrithm 2
!BPATH C(41) O(3) algrithm 2
!BPATH C(42) O(5) algrithm 2
!BPATH C(43) O(6) algrithm 2
!BPATH C(44) O(4) algrithm 2
!BPATH C(1) C(2) algrithm 2
!BPATH C(2) C(3) algrithm 2
!BPATH C(3) C(4) algrithm 2
!BPATH C(4) C(5) algrithm 2
!BPATH C(5) C(6) algrithm 2
!BPATH C(6) C(7) algrithm 2
!BPATH C(4) O(1) algrithm 2
!
! Atomic basin integration:
!TOPINT step 0.01 accur 0.001 rmax 8.0 nmax 20
!TOPINT spheres ato(1) r1 ato(2) r2 .....
!TOPINT atoms *all select ato(1) ato(2) ...
!
   END XDPROP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDGEOM
SELECT   rmin 0.8 rmax 1.8  tor *ato *bon *ang loc non
   END  XDGEOM
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDVIB
SELECT   temp 100. scale 1. *nlinear linear
MODES    *all frqmin 0. frqmax 1500.
!MODES    include 1 2 3 ...
!MODES    exclude 1 2 3 ...
DATAFILE *gaussian g98.out orient *standard input
   END  XDVIB
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE TOPXD
SIZE napl 2000
COMT just a comment for this run
DEBG symeqv deriv check
TRSH eigenvec 1.0d-10 nr 1.D-08
CGEN alim -0.5 1.5 blim -0.5 1.5  clim -0.5 1.5
MPAR  rcut 4.0d0  dstep 5.d-3  au iam esp
!DGRD *use *gen fra gstep 0.2 0.2 0.2 read *ascii fort.69
!
!TRHO *seed all ail debug nstep 12 nnb 15 rmax 3.0 th 2.7
!  fra  0. 0. 0.
!  car  0. 0. 0.
!TRHO *cluster all ail debug nstep 11 nnb 10 rmax 3.0 th 2.7
!TRHO *pairs nr ail debug nstep 11 nnb 9 rmax 5. th 2.2 pc 0.3
!TRHO *points nr ail debug nstep 20 nnb 9 rmax 5 fra
!  0.0  0.0  0.0
!  0.5  0.5  0.5
!TRHO *line nr ail debug nstep 10 nnb 20 rmx 5. pc 0.3
!  point fra  0. 0. 0.   0.5 0.5 0.5
!  point car  0. 0. 0.    2. 2. 2.
!TRHO *grid nr ail debug nstep 10 nnb 9 rmax 5 ncons 0
!  xmin 0.  xmax 1.  xstep  0.01
!  ymin 0.  ymax 1.  ystep  0.01
!  zmin 0.  zmax 1.  zstep  0.01
!TRHO *profile perstep 2.
!  *atom ato(1) toneighbor 1 2 3
!  *point fra  0. 0. 0.   1. 1. 1.
!  *point car  0. 0. 0.   2. 2. 2.
!
!TLAP *auto ef CCCP ail debug nstep 15 nnb 10 rmax 3.0 ntheta 8 nphi 16
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!  atoms ato(3) ato(4) ... nmax 2 rstar 0.d0
!  nna x 1.  y 1.  z 1.  nmax 4 rstar 3.2
!  nna x 2.  y 2.  z 2.  nmax 4 rstar 3.2
!TLAP *auto nr ail debug nstep 20 nnb 12 rmax 3.0 ntheta 16  nphi 8
!  atoms ato(1) ato(2) ... nmax 0 rstar 0.d0
!TLAP *points nr ail debug nstep 23 nnb 11 rmax 4.0 nmax 14
!  car  1. 1. 1.
!  fra  0. 0. 0.
!TLAP *line nr ail debug nstep 12 nnb 12 rmax 3.0 nmax 0
!  atom ato(1) toneighbor 1 2 3
!  points fra 0. 0. 0.  1. 1. 1.
!  points car 0. 0. 0.  2. 2. 2.
!
!ATBP Params PhInSph 48 ThInSp 32  *SavSurf
!ATBP Spheres ato(1) 0.2 ato(2) 0.2 ...
!ATBP AltGuess BigStep 0.5 Accur 0.002 MaxRInt 10.00 Rmax 10.0 Step0 0.025 A 0.0 B 0.0
!ATBP *atoms ato(1) iZFS nvi 100 IRsur 0 *IRSav Rest Debug Phi 32 Th 24 Rad 120 Accur 1.D-3
!ATBP nna 0
! x 0. y 0. z 0. *integ sphere 0.2 iZFS nvi 5 irsur -1 irsav rest debug phi 8 th 4 rad 120 ncp 0
!
!VZ3D *plot
!  files rays.dat
!  basins ato(1) ato(2) ...
!  range *default xmi 0. ymi 0. zmi 0. xma 1. yma 1. zma 1.
!  grid *default dx 0.05 dy 0.05 dz 0.05 rvec *default 0.20
!END VZ3D
!
!PL2D general
!  point car 0. 0. 0.
!  atom  1   0 -1  0
!  atom  2  -1  0 -1
!  plotdim xmin -2. xmax 2.  xstep 0.5 ymin -2. ymax 2.  ystep 0.5
!  origin ishift 5  origin 0. 0. 0. vmod 0.5
!  misc size a4 scale 0.4 name 'test2d' title 'TOPXD rulez!'
!PL2D *rhoo nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapp nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *lapm nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *grho nstar 10 rmax 3.0 test cut 0.5  0.2
!PL2D *trajgrad nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5 0.5 *plane npath 36 nextr 0
!PL2D *molgraph nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5 0.5 *plane thr 1.6 *tr1 *tr2 *tr3 
!PL2D *trajmolg nstar 10 rmax 5.0 test cut 0.5 0.2  toler 0.5 0.5 *plane thr 1.6 *tr1 *tr2 *tr3 npath 36 nextr 0
!
!PL3D general fra
! xmin 0.0  xmax 0.5  xstep 0.05
! ymin 0.0  ymax 0.5  ystep 0.05
! zmin 0.0  zmax 0.5  zstep 0.05
! name 'test3d'
!PL3D *plot rhoo lapp grho
!
!P2DCRY *diff rhoo file1 file2
!P2DCRY *diff lapm file3 file4
!P2DCRY  diff test2d rhoo
!P2DCRY  diff test2d trajmolg
!
   END  TOPXD
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDPDF
SELECT   atom atom(1) scale 1.0 orth
CUMORD   second  third  fourth
GRID     3-points *cryst
!ATOM     label atom(2) symm 1 trans 0 0 0
!ATOM     xyz  0. 0. 0.
LIMITS   xmin -0.8  xmax 0.8  nx 51
LIMITS   ymin -0.8  ymax 0.8  ny 51
LIMITS   zmin -0.8  zmax 0.8  nz 51
   END  XDPDF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDHKL
SELECT   *merge  zero  remove  crypher
SELECT   export  stlmin 0.0 stlmax 1.1 nbatch -1
INPUT    xd.hkl
   END  XDHKL
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   MODULE XDSFR
SELECT  *resol  hklim  hklist  print 100  Uiso 0.0
SELECT  title <title string>
UCELL   30.0 30.0 30.0 90.0 90.0 90.0
WFNFL   file <wfn filename>
INT3D   iqt  1  Nr 70  Nang 590
RESOL   stlmin  0  stlmax 1.1
HKLIM   hmin -10  hmax 10  kmin -10  kmax 10  lmin -10  lmax 10
HKLIST  file <hkl listfile>  maxref -1
EXPORT  *xd  *shelx  crystal  nbatch -1
   END  XDSFR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
;
_xd_res_file                     
;
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! <<< X D PARAMETER FILE >>> $Revision: 2016.01 (Jul 08 2016)$       26-Feb-21!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
XDPARFILE VERSION  2
   FEDIMER  MODEL   4  2  1  0
LIMITS nat   122 ntx  31 lmx  4 nzz  11 nto  0 nsc  20 ntb   6 nov   1653
USAGE    122   2  4  11   0   1   0   2   6   2  1653   1  50  5
  0.027796  0.032067  0.027796  0.032067  0.030981  0.049126  1.635334 0.483E+05
  0.010000  0.100000  0.000000  0.000000  0.000000  0.333300
   0.0000000000   0.0000000000   0.0000000000
   0.4790000000   0.9340000000   0.8040000000
   0.5650000000   0.9010000000   0.7400000000
   0.5690000000   0.8540000000   0.3140000000
   0.6530000000   0.8200000000   0.4680000000
Fe(1)     3 1    2   1  13 2  1  1 4  1   0  0.351565  0.830212  0.500118 1.0000
  0.013503  0.016635  0.017907  0.000594  0.004921 -0.001724
  5.9076  0.0000  0.0207 -0.0298 -0.0502  0.0846 -0.0998  0.2013 -0.0078 -0.0608
  0.0198 -0.3975  0.2404  0.0630 -0.1281 -0.0408 -0.4725 -0.2118  0.0536 -0.0369
 -0.0164  0.0462 -0.0660  0.1697 -0.1663  0.1293
Fe(2)     3 1    1   2  52 2  1  2 4  1   0  0.456845  0.746385  0.543281 1.0000
  0.015479  0.015251  0.019226  0.000650  0.006421 -0.001231
  6.1203  0.0000  0.0872 -0.1366  0.0345  0.0099  0.1760  0.0199  0.0009 -0.0067
 -0.0200 -0.4421  0.2193  0.0360  0.1052  0.0853 -0.5594 -0.2321 -0.1219 -0.0479
  0.0365  0.0605 -0.1184 -0.1011 -0.1036 -0.0847
Fe(3)     3 1  126   3 127 2  1  3 4  1   0  0.661488  0.842391  0.369629 1.0000
  0.015919  0.022918  0.016324  0.003595  0.007332  0.002796
  6.1100  0.0000 -0.0541  0.0376  0.0018 -0.0218 -0.0025 -0.0551 -0.0533 -0.0581
 -0.0170  0.3300  0.2308  0.1371  0.1335 -0.0286 -0.5999  0.4657  0.1681  0.0086
  0.0522  0.0472 -0.0733 -0.0996 -0.0144 -0.1246
Fe(4)     3 1  124   4 125 2  1  3 4  1   0  0.572927  0.930537  0.834791 1.0000
  0.016873  0.017359  0.013719 -0.000621  0.004797 -0.000807
  5.8284  0.0000  0.0559 -0.0913 -0.0162 -0.0248  0.0020 -0.0345 -0.0343  0.1181
  0.0158 -0.2931  0.2301 -0.0663  0.0727 -0.2593 -0.5750  0.5990 -0.0072  0.0356
 -0.0112  0.1160 -0.0095 -0.0560  0.0566  0.0035
F(1)      3 2   23   5  24 2  2  4 4  1   0  0.605371  0.482939  0.590463 1.0000
  0.051733  0.020211  0.084077  0.008476 -0.000825 -0.006644
  7.0668  0.0000 -0.5791 -0.1890 -0.0920 -0.1874 -0.0215 -0.1109  0.0648 -0.1206
 -0.2980  0.2203  0.3103 -0.0165  0.1928  0.2329  0.1591  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
F(2)      3 2   29   6  30 2  2  4 4  1   0  0.234886  0.954788 -0.150755 1.0000
  0.045704  0.051729  0.026506  0.005344 -0.002982  0.016540
  7.3212  0.0000 -0.0445 -0.0021 -0.0094 -0.1352  0.0362  0.0985 -0.1435 -0.0242
 -0.1171  0.0266  0.0198  0.0847 -0.0475  0.2369 -0.1916  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
O(1)      3 2    2   7  16 2  3  5 4  1   0  0.504318  0.788998  0.712856 1.0000
  0.021092  0.016087  0.015507  0.001287  0.007664  0.001814
  6.2968  0.0000  0.0257 -0.1117 -0.0331 -0.0739  0.0001 -0.0278  0.0331  0.0198
 -0.0049  0.0202 -0.0670  0.0227  0.0105 -0.0172 -0.0039  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
O(2)      3 2   52   8   1 2  3  6 4  1   0  0.394572  0.712994  0.265395 1.0000
  0.029173  0.050616  0.029388  0.004562 -0.001394 -0.019803
  6.3855  0.0000 -0.1033 -0.1059  0.0609  0.1648 -0.0180  0.0153 -0.1622 -0.0530
  0.0425  0.0613  0.0851 -0.0180  0.0343 -0.0859 -0.0929  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
O(3)      3 2   53   9   1 2  3  6 4  1   0  0.379656  0.659019  0.645287 1.0000
  0.048342  0.027428  0.071524 -0.010885  0.037825 -0.000926
  6.1356  0.0000  0.0486  0.1293  0.0889  0.0449 -0.1886 -0.0144  0.0994  0.1084
  0.0037 -0.1348 -0.0349 -0.1184  0.1228 -0.1976  0.1231  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
O(4)      3 2   56  10   2 2  3  6 4  1   0  0.343306  0.785194  0.758987 1.0000
  0.028611  0.031991  0.029511  0.001527  0.017284  0.007775
  6.1727  0.0000  0.0023 -0.0270  0.1030  0.1400 -0.0275  0.0098 -0.0311  0.0356
  0.0048  0.0779  0.0501  0.0399 -0.0186 -0.0152 -0.0125  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
O(5)      3 2   54  11   2 2  3  6 4  1   0  0.240365  0.758227  0.320909 1.0000
  0.023353  0.043637  0.048860 -0.006440  0.003886 -0.024996
  5.9531  0.0000 -0.1415 -0.0010  0.1132  0.0770 -0.0101 -0.0225 -0.0251 -0.1138
 -0.0919  0.1180 -0.0131  0.1379  0.1717 -0.0677 -0.1736  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
O(6)      3 2   55  12  14 2  3  6 4  1   0  0.236828  0.910618  0.517558 1.0000
  0.024140  0.024997  0.054964  0.007716  0.016910 -0.002039
  5.9886  0.0000  0.0577 -0.0213 -0.0411  0.1569 -0.1605  0.0465  0.1000 -0.0185
  0.0494 -0.0443 -0.0374 -0.0015 -0.0520 -0.0865 -0.0796  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(1)      3 2    1  13  14 2  5  7 4  1   0  0.394754  0.861001  0.340514 1.0000
  0.015974  0.020592  0.015061  0.003317  0.003122 -0.001442
  3.7926  0.0000  0.0294  0.3771  0.1158 -0.2501  0.0649  0.1069  0.0949 -0.1058
 -0.0842 -0.1136 -0.0836 -0.2088 -0.0539  0.0207 -0.3036  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(2)      3 2    1  14  15 2  5  7 4  1   0  0.420440  0.890726  0.461205 1.0000
  0.015289  0.016864  0.014569  0.000792  0.003640 -0.000297
  3.9223  0.0000 -0.1180  0.1410 -0.0099 -0.0589  0.3680  0.0321 -0.0341 -0.0104
 -0.0251  0.0730 -0.1169 -0.2280 -0.1450 -0.0852 -0.4283  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(3)      3 2    1  15  16 2  5  7 4  1   0  0.459690  0.869093  0.588887 1.0000
  0.014880  0.015872  0.013106  0.001072  0.004362  0.000073
  4.0336  0.0000 -0.0151 -0.1001  0.0176  0.0638  0.1055 -0.1367 -0.0641 -0.1460
  0.2524  0.0668 -0.2635  0.0173 -0.3313  0.0139 -0.3715  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(4)      3 2    2  16   7 2  5  7 4  1   0  0.505232  0.819030  0.610038 1.0000
  0.015937  0.015468  0.013951  0.001116  0.005744 -0.000055
  4.2451  0.0000  0.0765  0.0047 -0.0048 -0.2203  0.0836  0.1503 -0.0298  0.0421
 -0.1793 -0.2597  0.0084 -0.1605 -0.0649  0.0860 -0.4146  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(5)      3 2    2  17  16 2  5  7 4  1   0  0.547249  0.797426  0.522980 1.0000
  0.015932  0.016395  0.014069  0.002244  0.006128  0.000732
  4.3807  0.0000  0.2461 -0.2469  0.0910 -0.0090  0.3007  0.1870 -0.0745 -0.0843
 -0.0344 -0.1717  0.2193 -0.1320 -0.0699 -0.1372 -0.2624  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(6)      3 2    2  18  17 2  5  7 4  1   0  0.571616  0.741964  0.537408 1.0000
  0.016831  0.018321  0.017429  0.003024  0.006554  0.000694
  4.3284  0.0000  0.0874 -0.2278  0.0994 -0.0388  0.0605 -0.0072  0.1137 -0.2276
 -0.1069 -0.2381  0.1140 -0.4303 -0.1317 -0.0767 -0.1048  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(7)      3 2    2  19  18 2  5  7 4  1   0  0.566135  0.704553  0.635617 1.0000
  0.020140  0.016364  0.019333  0.003364  0.006181  0.001267
  4.1286  0.0000  0.2407 -0.1370  0.1752 -0.0255  0.1302  0.2334  0.0646 -0.1649
  0.3362 -0.1989  0.0955 -0.1079 -0.0771 -0.0362 -0.3797  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(8)      3 2   19  20  21 2  4  8 4  1   0  0.576949  0.646608  0.620658 1.0000
  0.021612  0.016526  0.025917  0.003210  0.007022  0.000564
  3.8881  0.0000  0.0631 -0.1300 -0.1130  0.0384 -0.1213  0.0755 -0.2907 -0.0934
  0.2703 -0.0365  0.0459  0.3642 -0.0178  0.0461 -0.0509  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(9)      3 2   20  21  22 2  4  8 4  1   0  0.593946  0.614349  0.735120 1.0000
  0.031327  0.017387  0.033226  0.001775  0.006932  0.005685
  4.5638  0.0000 -0.1694 -0.2061 -0.0362  0.0840 -0.0529  0.0230 -0.3398 -0.0432
  0.4463 -0.1156 -0.0364  0.2559 -0.0687 -0.0370  0.0832  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(10)     3 2   21  22  23 2  4  8 4  1   0  0.603255  0.559128  0.727367 1.0000
  0.039325  0.018000  0.049399  0.000505  0.005439  0.007154
  4.3962  0.0000 -0.0488  0.0536 -0.1915  0.1359  0.1155 -0.1370 -0.3116  0.0264
  0.1313 -0.0825  0.0605  0.3436 -0.0461 -0.0272  0.1103  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(11)     3 2   22  23  24 2  4  8 4  1   0  0.594789  0.536531  0.602525 1.0000
  0.034640  0.016188  0.060204  0.005322  0.004242 -0.001693
  3.8320  0.0000 -0.0687  0.0869  0.0090 -0.0927 -0.0883 -0.0366 -0.1480 -0.1299
  0.4437 -0.0681  0.1062  0.3447  0.0801 -0.1167  0.1537  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(12)     3 2   23  24  25 2  4  8 4  1   0  0.577163  0.566783  0.485446 1.0000
  0.046684  0.022472  0.048134  0.009299  0.007498 -0.009717
  4.3604  0.0000 -0.1678  0.0878 -0.0035 -0.0325  0.0336 -0.0672 -0.0844 -0.0286
  0.5288  0.2693  0.0735  0.0069 -0.0499  0.0601 -0.0223  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(13)     3 2   24  25  20 2  4  8 4  1   0  0.568264  0.622032  0.495616 1.0000
  0.040851  0.020288  0.031828  0.007677  0.009771 -0.004202
  3.8689  0.0000  0.0855 -0.2489 -0.0127  0.1203  0.0430  0.1320 -0.1861  0.0421
  0.3476 -0.0559  0.0841  0.1700  0.2189 -0.0514 -0.0189  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(14)     3 2   13  26  27 2  4  8 4  1   0  0.348764  0.885770  0.214521 1.0000
  0.017958  0.022519  0.014455  0.003110  0.002169 -0.000346
  4.7809  0.0000  0.0197 -0.1065  0.0411  0.0645 -0.0041 -0.0269 -0.1899  0.0780
  0.4352 -0.1185 -0.0099  0.0922  0.0476 -0.0166  0.0440  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(15)     3 2   26  27  28 2  4  8 4  1   0  0.311112  0.935102  0.209570 1.0000
  0.026437  0.024311  0.020090  0.005355 -0.000879 -0.000854
  4.0964  0.0000 -0.1930  0.1259 -0.0272 -0.0346 -0.0508 -0.0084 -0.0823  0.0308
  0.1362 -0.0634  0.1222  0.2273 -0.1020  0.0298  0.0358  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(16)     3 2   27  28  29 2  4  8 4  1   0  0.273207  0.958735  0.087412 1.0000
  0.030224  0.028426  0.025053  0.004694 -0.003377  0.004090
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C(17)     3 2   28  29  30 2  4  8 4  1   0  0.272214  0.932001 -0.030257 1.0000
  0.029738  0.038565  0.019673  0.002088  0.000063  0.007786
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C(18)     3 2   29  30  31 2  4  8 4  1   0  0.306792  0.882563 -0.030649 1.0000
  0.033447  0.048533  0.015086  0.008224  0.001253  0.000577
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C(19)     3 2   30  31  26 2  4  8 4  1   0  0.345258  0.859669  0.092748 1.0000
  0.026486  0.035832  0.015854  0.008403  0.002791 -0.003452
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C(20)     3 2    4  32  33 2  5  9 4  1   0  0.470999  0.904295  0.708410 1.0000
  0.016875  0.014745  0.013242  0.000076  0.005507 -0.000809
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C(21)     3 2    4  33  34 2  5  9 4  1   0  0.478190  0.888286  0.844443 1.0000
  0.021348  0.018057  0.013801 -0.000732  0.007334 -0.000151
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C(22)     3 2    4  34  35 2  5  9 4  1   0  0.485975  0.935422  0.925204 1.0000
  0.024699  0.019772  0.015916 -0.000612  0.009586 -0.002660
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C(23)     3 2    4  35  36 2  5  9 4  1   0  0.484571  0.980943  0.840928 1.0000
  0.024109  0.017359  0.018392  0.000104  0.007779 -0.004172
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C(24)     3 2    4  36  32 2  5  9 4  1   0  0.475381  0.961830  0.707238 1.0000
  0.020282  0.014654  0.016317  0.000122  0.005415 -0.000060
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C(25)     3 2    4  37  38 2  5  9 4  1   0  0.660394  0.897119  0.774293 1.0000
  0.019399  0.029494  0.020785  0.001450  0.007113 -0.002674
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C(26)     3 2    4  38  39 2  5  9 4  1   0  0.665688  0.880971  0.908924 1.0000
  0.021429  0.027173  0.023274  0.003417  0.004427  0.001735
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C(27)     3 2    4  39  40 2  5  9 4  1   0  0.673231  0.928159  0.989899 1.0000
  0.023175  0.031073  0.017032  0.000431  0.001389 -0.001451
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C(28)     3 2    4  40  41 2  5  9 4  1   0  0.672624  0.973455  0.905293 1.0000
  0.023117  0.027840  0.024213 -0.004503  0.005449 -0.003209
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C(29)     3 2    4  41  37 2  5  9 4  1   0  0.664606  0.954209  0.772129 1.0000
  0.021775  0.029885  0.021902 -0.003545  0.008052  0.002816
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C(30)     3 2    3  42  43 2  5  9 4  1   0  0.559913  0.828018  0.409905 1.0000
  0.016922  0.016982  0.012939  0.002071  0.006006  0.000425
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C(31)     3 2    3  43  44 2  5  9 4  1   0  0.574177  0.884690  0.407553 1.0000
  0.018549  0.018007  0.014424  0.002918  0.006831  0.000969
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C(32)     3 2    3  44  45 2  5  9 4  1   0  0.581182  0.898279  0.277753 1.0000
  0.022778  0.019764  0.015258  0.002979  0.007536  0.003626
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C(33)     3 2    3  45  46 2  5  9 4  1   0  0.572059  0.850101  0.199661 1.0000
  0.025378  0.024227  0.012132  0.003309  0.006476  0.001193
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C(34)     3 2    3  46  42 2  5  9 4  1   0  0.559210  0.806804  0.280335 1.0000
  0.022180  0.019849  0.014520  0.001219  0.006883 -0.001525
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C(35)     3 2    3  47  48 2  5  9 4  1   0  0.746157  0.812166  0.528323 1.0000
  0.021598  0.054001  0.026262  0.012273  0.007408  0.014625
  4.6212  0.0000 -0.3363 -0.4335 -0.0913  0.0135 -0.3521 -0.0362  0.1940  0.3040
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C(36)     3 2    3  48  49 2  5  9 4  1   0  0.760229  0.867402  0.508955 1.0000
  0.019350  0.050966  0.029681 -0.000201  0.003927  0.000787
  4.9068  0.0000 -0.2980 -0.0626  0.2454 -0.1603 -0.0425  0.0877 -0.1209  0.2644
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(37)     3 2    3  49  50 2  5  9 4  1   0  0.766375  0.873079  0.375246 1.0000
  0.019387  0.045415  0.039892 -0.001883  0.012104  0.010875
  3.9013  0.0000  0.0139  0.0948  0.1522  0.2163 -0.2600  0.0278  0.1044 -0.2484
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(38)     3 2    3  50  51 2  5  9 4  1   0  0.755672  0.821658  0.312380 1.0000
  0.024837  0.049455  0.034338  0.010698  0.018953  0.006253
  4.4407  0.0000 -0.1901 -0.2001  0.0892 -0.0201 -0.1056 -0.0545 -0.0501  0.1347
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(39)     3 2    3  51  47 2  5  9 4  1   0  0.743175  0.783759  0.406673 1.0000
  0.026801  0.035539  0.044518  0.014658  0.016513  0.010496
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C(40)     3 2    2  52   8 2  4 10 4  1   0  0.417625  0.725990  0.375973 1.0000
  0.018525  0.026381  0.025546  0.002005  0.003216 -0.007861
  4.1830  0.0000  0.1452  0.0523  0.2198  0.3331  0.0362  0.0138  0.0610  0.0834
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C(41)     3 2    2  53   9 2  4 10 4  1   0  0.407982  0.694274  0.606596 1.0000
  0.027291  0.019393  0.040094 -0.002011  0.018982 -0.001685
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(42)     3 2    1  54  11 2  4 10 4  1   0  0.285420  0.785969  0.389727 1.0000
  0.018205  0.027448  0.030184 -0.002233  0.005303 -0.010840
  3.8615  0.0000 -0.0568  0.0351 -0.0497  0.6911  0.0338  0.0071 -0.0706 -0.2004
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(43)     3 2    1  55  12 2  4 10 4  1   0  0.282112  0.880299  0.508719 1.0000
  0.018932  0.018743  0.030065  0.001701  0.009532 -0.001210
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(44)     3 2    1  56  10 2  4 10 4  1   0  0.349130  0.801128  0.657647 1.0000
  0.019125  0.021234  0.026062 -0.000899  0.010360  0.001464
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(45)     3 2   58  57  62 2  4  8 4  1   0  0.502213  0.718207  0.972992 1.0000
  0.039514  0.038133  0.023798  0.007955  0.005133  0.002793
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(46)     3 2   59  58  57 2  4  8 4  1   0  0.478430  0.674204  1.032565 1.0000
  0.031665  0.056917  0.037225 -0.008803  0.006722  0.002178
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(47)     3 2   60  59  58 2  4  8 4  1   0  0.531533  0.641346  1.120810 1.0000
  0.059983  0.044354  0.041289 -0.004675  0.012403  0.014024
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(48)     3 2   61  60  59 2  4  8 4  1   0  0.608271  0.653479  1.150791 1.0000
  0.044207  0.057545  0.039614  0.021408  0.003324  0.009122
  3.8198  0.0000 -0.1903  0.0961  0.1559  0.0458  0.1438 -0.0677 -0.3048 -0.1379
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(49)     3 2   62  61  60 2  4  8 4  1   0  0.631601  0.698068  1.092241 1.0000
  0.027215  0.060639  0.040850  0.000267  0.012395 -0.015030
  4.4061  0.0000  0.0682 -0.0129 -0.0213  0.1619  0.0670 -0.1064 -0.1795  0.0065
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C(50)     3 2   57  62  61 2  4  8 4  1   0  0.578660  0.730234  1.002578 1.0000
  0.046042  0.033877  0.030731 -0.007164  0.019762 -0.005113
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(51)     3 2   64  63  68 2  4  8 4  1   0  0.422300  0.457500  0.325000 0.2610
  0.047000  0.053000  0.088000  0.005000  0.018000  0.015000
  1.0470  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
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C(52)     3 2   65  64  63 2  4  8 4  1  63  0.416400  0.485300  0.207000 0.2610
  0.039000  0.057000  0.088000  0.006000  0.017000  0.015000
  1.0470  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(53)     3 2   66  65  64 2  4  8 4  1  63  0.389600  0.538200  0.196000 0.2610
  0.043000  0.054000  0.082000  0.004000  0.009000  0.015000
  1.0470  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(54)     3 2   67  66  65 2  4  8 4  1  63  0.369200  0.561700  0.302000 0.2610
  0.031000  0.056000  0.084000  0.007000  0.008000  0.016000
  1.0470  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
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  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(55)     3 2   68  67  66 2  4  8 4  1  63  0.375000  0.533900  0.420000 0.2610
  0.033000  0.052000  0.085000 -0.002000  0.010000  0.012000
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  0.1162 -0.0540  0.0253 -0.0080  0.0412 -0.0654  0.0344  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(56)     3 2   63  68  67 2  4  8 4  1  63  0.404400  0.481900  0.431000 0.2610
  0.037000  0.045000  0.086000 -0.006000  0.012000  0.012000
  1.0470  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
  0.1162 -0.0540  0.0253 -0.0080  0.0412 -0.0654  0.0344  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(57)     3 2   70  69  74 2  4  8 4  1   0  0.429200  0.464600  0.398000 0.2390
  0.042000  0.042000  0.086000  0.000000  0.009000  0.008000
  0.9587  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
  0.1162 -0.0540  0.0253 -0.0080  0.0412 -0.0654  0.0344  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(58)     3 2   71  70  69 2  4  8 4  1  69  0.418300  0.497800  0.287000 0.2390
  0.038000  0.058000  0.086000  0.005000  0.010000  0.012000
  0.9587  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
  0.1162 -0.0540  0.0253 -0.0080  0.0412 -0.0654  0.0344  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(59)     3 2   72  71  70 2  4  8 4  1  69  0.388400  0.549400  0.283000 0.2390
  0.036000  0.057000  0.084000  0.011000  0.008000  0.014000
  0.9587  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
  0.1162 -0.0540  0.0253 -0.0080  0.0412 -0.0654  0.0344  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(60)     3 2   73  72  71 2  4  8 4  1  69  0.367500  0.569700  0.393000 0.2390
  0.035000  0.054000  0.085000  0.008000  0.004000  0.011000
  0.9587  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
  0.1162 -0.0540  0.0253 -0.0080  0.0412 -0.0654  0.0344  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(61)     3 2   74  73  72 2  4  8 4  1  69  0.378500  0.536200  0.504000 0.2390
  0.036000  0.053000  0.087000 -0.002000  0.019000  0.008000
  0.9587  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
  0.1162 -0.0540  0.0253 -0.0080  0.0412 -0.0654  0.0344  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
C(62)     3 2   69  74  73 2  4  8 4  1  69  0.409200  0.484900  0.509000 0.2390
  0.039000  0.044000  0.087000 -0.004000  0.012000  0.006000
  0.9587  0.0000 -0.0067  0.1396  0.0506  0.0739 -0.0220 -0.0829 -0.0716  0.0583
  0.1162 -0.0540  0.0253 -0.0080  0.0412 -0.0654  0.0344  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(1)      3 2   13  75   1 1  6 11 2  1   0  0.426971  0.827706  0.318271 1.0000
  0.017783  0.000000  0.000000  0.000000  0.000000  0.000000
  0.8511  0.0000  0.0000  0.0000  0.2099  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(2)      3 2   14  76   1 1  6 11 2  1   0  0.399056  0.931214  0.458474 1.0000
  0.015672  0.000000  0.000000  0.000000  0.000000  0.000000
  0.7386  0.0000  0.0000  0.0000  0.0372  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(6)      3 2   18  77   2 1  6 11 2  1   0  0.577827  0.724209  0.446100 1.0000
  0.031672  0.000000  0.000000  0.000000  0.000000  0.000000
  0.9454  0.0000  0.0000  0.0000  0.2096  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(7)      3 2   19  78   2 1  6 11 2  1   0  0.572075  0.716792  0.737974 1.0000
  0.006596  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6658  0.0000  0.0000  0.0000  0.0826  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(9)      3 2   21  79  22 1  6 11 2  1   0  0.599721  0.632775  0.832067 1.0000
  0.001471  0.000000  0.000000  0.000000  0.000000  0.000000
  0.4815  0.0000  0.0000  0.0000  0.0366  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(10)     3 2   22  80  21 1  6 11 2  1   0  0.617018  0.534088  0.816337 1.0000
  0.042907  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6908  0.0000  0.0000  0.0000  0.2095  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(12)     3 2   24  81  25 1  6 11 2  1  80  0.570463  0.548121  0.388482 1.0000
  0.034215  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6908  0.0000  0.0000  0.0000  0.2095  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(13)     3 2   25  82  24 1  6 11 2  1  79  0.553997  0.646046  0.404884 1.0000
  0.013465  0.000000  0.000000  0.000000  0.000000  0.000000
  0.4815  0.0000  0.0000  0.0000  0.0366  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(15)     3 2   27  83  28 1  6 11 2  1   0  0.311359  0.955332  0.302107 1.0000
  0.057192  0.000000  0.000000  0.000000  0.000000  0.000000
  1.0782  0.0000  0.0000  0.0000  0.4197  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(16)     3 2   28  84  27 1  6 11 2  1   0  0.244700  0.997043  0.083149 1.0000
  0.033160  0.000000  0.000000  0.000000  0.000000  0.000000
  0.8454  0.0000  0.0000  0.0000  0.2428  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(18)     3 2   30  85  31 1  6 11 2  1  84  0.303710  0.862493 -0.124658 1.0000
  0.045347  0.000000  0.000000  0.000000  0.000000  0.000000
  0.8454  0.0000  0.0000  0.0000  0.2428  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(19)     3 2   31  86  30 1  6 11 2  1  83  0.372488  0.821049  0.093507 1.0000
  0.065486  0.000000  0.000000  0.000000  0.000000  0.000000
  1.0782  0.0000  0.0000  0.0000  0.4197  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(21)     3 2   33  87   4 1  6 11 2  1   0  0.477263  0.847691  0.878308 1.0000
  0.011302  0.000000  0.000000  0.000000  0.000000  0.000000
  0.7402  0.0000  0.0000  0.0000  0.1452  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(22)     3 2   34  88   4 1  6 11 2  1   0  0.492167  0.936457  1.031200 1.0000
  0.000352  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6278  0.0000  0.0000  0.0000  0.0392  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(23)     3 2   35  89   4 1  6 11 2  1  88  0.489276  1.022246  0.871252 1.0000
  0.004038  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6278  0.0000  0.0000  0.0000  0.0392  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(24)     3 2   36  90   4 1  6 11 2  1  87  0.472274  0.986111  0.620422 1.0000
  0.019026  0.000000  0.000000  0.000000  0.000000  0.000000
  0.7402  0.0000  0.0000  0.0000  0.1452  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(25)     3 2   37  91   4 1  6 11 2  1   0  0.653568  0.870931  0.689594 1.0000
  0.023028  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6911  0.0000  0.0000  0.0000  0.0805  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(26)     3 2   38  92   4 1  6 11 2  1  91  0.663344  0.840414  0.942147 1.0000
  0.013270  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6911  0.0000  0.0000  0.0000  0.0805  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(27)     3 2   39  93   4 1  6 11 2  1  91  0.677569  0.929283  1.095234 1.0000
  0.011535  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6911  0.0000  0.0000  0.0000  0.0805  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(28)     3 2   40  94   4 1  6 11 2  1  91  0.676644  1.014770  0.935473 1.0000
  0.019891  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6911  0.0000  0.0000  0.0000  0.0805  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(29)     3 2   41  95   4 1  6 11 2  1  91  0.661766  0.978311  0.685127 1.0000
  0.051267  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6911  0.0000  0.0000  0.0000  0.0805  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(31)     3 2   43  96   3 1  6 11 2  1   0  0.578421  0.912267  0.488783 1.0000
  0.007395  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6172  0.0000  0.0000  0.0000  0.0386  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(32)     3 2   44  97   3 1  6 11 2  1   0  0.592211  0.937382  0.244263 1.0000
  0.041982  0.000000  0.000000  0.000000  0.000000  0.000000
  1.1414  0.0000  0.0000  0.0000  0.2446  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(33)     3 2   45  98   3 1  6 11 2  1  97  0.575107  0.846996  0.098116 1.0000
  0.093013  0.000000  0.000000  0.000000  0.000000  0.000000
  1.1414  0.0000  0.0000  0.0000  0.2446  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(34)     3 2   46  99   3 1  6 11 2  1  96  0.550223  0.765704  0.249169 1.0000
  0.009590  0.000000  0.000000  0.000000  0.000000  0.000000
  0.6172  0.0000  0.0000  0.0000  0.0386  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(35)     3 2   47 100   3 1  6 11 2  1   0  0.737911  0.794481  0.617495 1.0000
  0.074886  0.000000  0.000000  0.000000  0.000000  0.000000
  0.8438  0.0000  0.0000  0.0000  0.2221  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(36)     3 2   48 101   3 1  6 11 2  1 100  0.764318  0.899078  0.580699 1.0000
  0.037470  0.000000  0.000000  0.000000  0.000000  0.000000
  0.8438  0.0000  0.0000  0.0000  0.2221  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(37)     3 2   49 102   3 1  6 11 2  1 100  0.775724  0.909885  0.328668 1.0000
  0.055098  0.000000  0.000000  0.000000  0.000000  0.000000
  0.8438  0.0000  0.0000  0.0000  0.2221  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(38)     3 2   50 103   3 1  6 11 2  1 100  0.756210  0.813511  0.211058 1.0000
  0.043852  0.000000  0.000000  0.000000  0.000000  0.000000
  0.8438  0.0000  0.0000  0.0000  0.2221  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(39)     3 2   51 104   3 1  6 11 2  1 100  0.732881  0.741689  0.388370 1.0000
  0.044955  0.000000  0.000000  0.000000  0.000000  0.000000
  0.8438  0.0000  0.0000  0.0000  0.2221  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(45)     3 2   57 105  58 1  6 11 2  1   0  0.460751  0.742781  0.902313 1.0000
  0.173967  0.000000  0.000000  0.000000  0.000000  0.000000
  0.9715  0.0000  0.0000  0.0000  0.2827  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(46)     3 2   58 106  59 1  6 11 2  1 105  0.418074  0.665614  1.010011 1.0000
  0.087560  0.000000  0.000000  0.000000  0.000000  0.000000
  0.9715  0.0000  0.0000  0.0000  0.2827  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(47)     3 2   59 107  60 1  6 11 2  1 105  0.512581  0.606530  1.164945 1.0000
  0.077152  0.000000  0.000000  0.000000  0.000000  0.000000
  0.9715  0.0000  0.0000  0.0000  0.2827  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(48)     3 2   60 108  61 1  6 11 2  1 105  0.650265  0.627899  1.217355 1.0000
  0.104449  0.000000  0.000000  0.000000  0.000000  0.000000
  0.9715  0.0000  0.0000  0.0000  0.2827  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(49)     3 2   61 109  62 1  6 11 2  1 105  0.691623  0.707989  1.116719 1.0000
  0.077482  0.000000  0.000000  0.000000  0.000000  0.000000
  0.9715  0.0000  0.0000  0.0000  0.2827  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(50)     3 2   62 110  57 1  6 11 2  1 105  0.597216  0.764343  0.955302 1.0000
  0.121508  0.000000  0.000000  0.000000  0.000000  0.000000
  0.9715  0.0000  0.0000  0.0000  0.2827  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(51)     3 2   63 111  64 1  6 11 2  1   0  0.441154  0.416137  0.333604 0.2610
  0.076000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2580  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(52)     3 2   64 112  65 1  6 11 2  1 111  0.432192  0.466478  0.124637 0.2610
  0.074000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2580  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(53)     3 2   65 113  66 1  6 11 2  1 111  0.384763  0.560806  0.104785 0.2610
  0.074000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2580  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(54)     3 2   66 114  67 1  6 11 2  1 111  0.348275  0.602565  0.292888 0.2610
  0.071000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2580  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(55)     3 2   67 115  68 1  6 11 2  1 111  0.357254  0.551837  0.501391 0.2610
  0.070000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2580  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(56)     3 2   68 116  63 1  6 11 2  1 111  0.413455  0.460364  0.524911 0.2610
  0.068000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2580  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(57)     3 2   69 117  70 1  6 11 2  1   0  0.452427  0.424582  0.399260 0.2390
  0.070000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2363  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(58)     3 2   70 118  71 1  6 11 2  1 117  0.433384  0.483181  0.199560 0.2390
  0.074000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2363  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(59)     3 2   71 119  72 1  6 11 2  1 117  0.381417  0.574082  0.194393 0.2390
  0.073000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2363  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(60)     3 2   72 120  73 1  6 11 2  1 117  0.343886  0.609601  0.391649 0.2390
  0.073000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2363  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(61)     3 2   73 121  74 1  6 11 2  1 117  0.362440  0.550765  0.590541 0.2390
  0.070000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2363  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
H(62)     3 2   74 122  69 1  6 11 2  1 117  0.417428  0.460771  0.598824 0.2390
  0.070000  0.000000  0.000000  0.000000  0.000000  0.000000
  0.2363  0.0000  0.0000  0.0000  0.2554  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  1  1.017233  1.017233  1.017233  1.017233  1.017233  1.017233
  1  0.998717  0.998717  0.998717  0.998717  0.998717  0.998717
  1  1.024652  1.024652  1.024652  1.024652  1.024652  1.024652
  2  0.963340  0.963340  0.963340  0.963340  0.963340  0.963340
  3  0.981614  0.981614  0.981614  0.981614  0.981614  0.981614
  3  0.992825  0.992825  0.992825  0.992825  0.992825  0.992825
  5  0.960803  0.825290  0.825290  0.825290  0.825290  0.825290
  4  0.955548  0.899036  0.899036  0.899036  0.899036  0.899036
  5  0.954416  0.817053  0.817053  0.817053  0.817053  0.817053
  4  1.022154  0.799560  0.799560  0.799560  0.799560  0.799560
  6  1.100000  1.100000  1.100000  1.100000  1.100000  1.100000
 0.0000E+00 0.0000E+00 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00 0.0000E+00
 0.0000E+00
 0.988572E+00
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180115_irondinuclear
_database_code_depnum_ccdc_archive 'CCDC 2088389'
loop_
_audit_author_name
_audit_author_address
'Alfredo Rosas-Sanchez'
;Universidad de Guadalajara, Centro Universitario de Ciencias Exactas e Ingenierias
Mexico
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H30 F2 Fe4 O6, 1.5(C6 H6)'
_chemical_formula_sum            'C53 H39 F2 Fe4 O6'
_chemical_formula_weight         1033.24

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.2892(3)
_cell_length_b                   24.9311(5)
_cell_length_c                   10.3706(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.4467(7)
_cell_angle_gamma                90
_cell_volume                     4535.20(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    299306
_cell_measurement_theta_min      1.634
_cell_measurement_theta_max      49.132

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             2108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    1.313
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.90680
_exptl_absorpt_correction_T_max  0.96636
_exptl_absorpt_process_details   
;
 N.W. Alcock (1970). Cryst. Computing, p271.
;
_exptl_special_details           'Crystal-to-Detector Distance 40 mm'
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            296793
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         49.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             45245
_reflns_number_gt                35327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  
;
SHELXL-2018/1 (Sheldrick, 2018)
SHELXLE Rev891(Hubschle et al., 2011)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  
;
Mercury (Macrae et al., 2008)
PLATON (Spek, 2009)
enCIFer (Allen et al., 2004)
;
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.004(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         45245
_refine_ls_number_parameters     669
_refine_ls_number_restraints     545
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.35114(2) 0.83022(2) 0.50052(2) 0.01607(3) Uani 1 1 d . . . . .
Fe2 Fe 0.45644(2) 0.74642(2) 0.54362(2) 0.01654(3) Uani 1 1 d . . . . .
Fe3 Fe 0.66109(2) 0.84241(2) 0.37007(2) 0.01789(3) Uani 1 1 d . . . . .
Fe4 Fe 0.57252(2) 0.93056(2) 0.83515(2) 0.01604(3) Uani 1 1 d . . . . .
F1 F 0.60319(10) 0.48264(5) 0.5908(2) 0.0574(5) Uani 1 1 d . . . . .
F2 F 0.23458(9) 0.95476(7) -0.15166(13) 0.0462(3) Uani 1 1 d . . . . .
O1 O 0.50391(6) 0.78893(4) 0.71206(9) 0.01753(14) Uani 1 1 d . . . . .
O2 O 0.39414(8) 0.71253(7) 0.26504(15) 0.0383(3) Uani 1 1 d . . . . .
O3 O 0.37866(11) 0.65947(6) 0.6437(2) 0.0445(4) Uani 1 1 d . . . . .
O4 O 0.34285(7) 0.78533(5) 0.75738(13) 0.0283(2) Uani 1 1 d . . . . .
O5 O 0.24021(8) 0.75864(7) 0.31944(18) 0.0405(3) Uani 1 1 d . . . . .
O6 O 0.23637(8) 0.91061(5) 0.51620(17) 0.0337(3) Uani 1 1 d . . . . .
C1 C 0.39431(7) 0.86112(5) 0.33951(12) 0.01776(17) Uani 1 1 d . . . . .
H1 H 0.435505 0.837765 0.324184 0.021 Uiso 1 1 calc R U . . .
C2 C 0.41993(7) 0.89071(5) 0.45993(11) 0.01609(16) Uani 1 1 d . . . . .
H2 H 0.400579 0.928279 0.458579 0.019 Uiso 1 1 calc R U . . .
C3 C 0.45920(6) 0.86922(4) 0.58774(11) 0.01492(15) Uani 1 1 d . . . . .
C4 C 0.50482(6) 0.81907(4) 0.60911(11) 0.01513(15) Uani 1 1 d . . . . .
C5 C 0.54689(6) 0.79744(5) 0.52206(11) 0.01527(15) Uani 1 1 d . . . . .
C6 C 0.57118(7) 0.74189(5) 0.53656(13) 0.01747(17) Uani 1 1 d . . . . .
H6 H 0.577348 0.725414 0.452342 0.021 Uiso 1 1 calc R U . . .
C7 C 0.56564(7) 0.70460(5) 0.63432(13) 0.01890(18) Uani 1 1 d . . . . .
H7 H 0.591148 0.717460 0.727565 0.023 Uiso 1 1 calc R U . . .
C8 C 0.57636(8) 0.64648(5) 0.61918(16) 0.0220(2) Uani 1 1 d . . . . .
C9 C 0.59351(10) 0.61442(6) 0.73432(18) 0.0278(3) Uani 1 1 d . . . . .
H9 H 0.598854 0.630431 0.819622 0.033 Uiso 1 1 calc R U . . .
C10 C 0.60293(12) 0.55879(7) 0.7253(2) 0.0377(4) Uani 1 1 d . . . . .
H10 H 0.615208 0.537001 0.803657 0.045 Uiso 1 1 calc R U . . .
C11 C 0.59402(12) 0.53675(6) 0.6013(3) 0.0395(4) Uani 1 1 d . . . . .
C12 C 0.57685(14) 0.56680(7) 0.4845(2) 0.0403(4) Uani 1 1 d . . . . .
H12 H 0.571312 0.550209 0.399840 0.048 Uiso 1 1 calc R U . . .
C13 C 0.56785(12) 0.62200(6) 0.49406(19) 0.0317(3) Uani 1 1 d . . . . .
H13 H 0.555819 0.643306 0.414881 0.038 Uiso 1 1 calc R U . . .
C14 C 0.34826(7) 0.88577(5) 0.21341(12) 0.01920(18) Uani 1 1 d . . . . .
C15 C 0.31094(9) 0.93523(6) 0.20809(15) 0.0256(2) Uani 1 1 d . . . . .
H15 H 0.311770 0.953029 0.289493 0.031 Uiso 1 1 calc R U . . .
C16 C 0.27274(10) 0.95871(7) 0.08597(17) 0.0305(3) Uani 1 1 d . . . . .
H16 H 0.248012 0.992379 0.083036 0.037 Uiso 1 1 calc R U . . .
C17 C 0.27168(10) 0.93173(8) -0.03124(17) 0.0314(3) Uani 1 1 d . . . . .
C18 C 0.30631(11) 0.88284(9) -0.03120(16) 0.0337(3) Uani 1 1 d . . . . .
H18 H 0.304120 0.865125 -0.113317 0.040 Uiso 1 1 calc R U . . .
C19 C 0.34482(9) 0.85965(7) 0.09201(14) 0.0274(3) Uani 1 1 d . . . . .
H19 H 0.368934 0.825813 0.093575 0.033 Uiso 1 1 calc R U . . .
C20 C 0.47054(7) 0.90429(4) 0.70741(11) 0.01531(15) Uani 1 1 d . . . . .
C21 C 0.47777(7) 0.88833(5) 0.84337(12) 0.01733(17) Uani 1 1 d . . . . .
H21 H 0.477228 0.850634 0.876011 0.021 Uiso 1 1 calc R U . . .
C22 C 0.48559(8) 0.93549(5) 0.92381(13) 0.01960(19) Uani 1 1 d . . . . .
H22 H 0.491679 0.936529 1.022694 0.024 Uiso 1 1 calc R U . . .
C23 C 0.48412(8) 0.98090(5) 0.83953(13) 0.01987(19) Uani 1 1 d . . . . .
H23 H 0.488885 1.019274 0.868787 0.024 Uiso 1 1 calc R U . . .
C24 C 0.47495(7) 0.96183(5) 0.70605(12) 0.01749(17) Uani 1 1 d . . . . .
H24 H 0.472392 0.984609 0.625516 0.021 Uiso 1 1 calc R U . . .
C25 C 0.65991(8) 0.89688(6) 0.77350(14) 0.0235(2) Uani 1 1 d . . . . .
H25 H 0.654044 0.872417 0.694791 0.028 Uiso 1 1 calc R U . . .
C26 C 0.66516(8) 0.88084(6) 0.90778(15) 0.0240(2) Uani 1 1 d . . . . .
H26 H 0.663560 0.843149 0.939837 0.029 Uiso 1 1 calc R U . . .
C27 C 0.67275(9) 0.92814(7) 0.98839(14) 0.0245(2) Uani 1 1 d . . . . .
H27 H 0.677410 0.929293 1.086782 0.029 Uiso 1 1 calc R U . . .
C28 C 0.67213(9) 0.97341(6) 0.90405(16) 0.0253(2) Uani 1 1 d . . . . .
H28 H 0.676456 1.011833 0.932887 0.030 Uiso 1 1 calc R U . . .
C29 C 0.66419(8) 0.95415(7) 0.77112(15) 0.0246(2) Uani 1 1 d . . . . .
H29 H 0.661945 0.976754 0.690426 0.030 Uiso 1 1 calc R U . . .
C30 C 0.55940(7) 0.82806(5) 0.40850(11) 0.01569(15) Uani 1 1 d . . . . .
C31 C 0.57378(7) 0.88463(5) 0.40637(12) 0.01678(16) Uani 1 1 d . . . . .
H31 H 0.578003 0.910136 0.482544 0.020 Uiso 1 1 calc R U . . .
C32 C 0.58086(8) 0.89820(5) 0.27670(12) 0.01919(18) Uani 1 1 d . . . . .
H32 H 0.591472 0.934739 0.246506 0.023 Uiso 1 1 calc R U . . .
C33 C 0.57168(8) 0.85014(6) 0.19860(13) 0.0205(2) Uani 1 1 d . . . . .
H33 H 0.575098 0.847255 0.104304 0.025 Uiso 1 1 calc R U . . .
C34 C 0.55864(8) 0.80678(5) 0.27901(12) 0.01883(18) Uani 1 1 d . . . . .
H34 H 0.550719 0.768374 0.250720 0.023 Uiso 1 1 calc R U . . .
C35 C 0.74563(9) 0.81176(9) 0.52665(18) 0.0341(4) Uani 1 1 d . . . . .
H35 H 0.738501 0.795406 0.610308 0.041 Uiso 1 1 calc R U . . .
C36 C 0.75956(9) 0.86697(9) 0.50781(19) 0.0341(3) Uani 1 1 d . . . . .
H36 H 0.764285 0.896222 0.575652 0.041 Uiso 1 1 calc R U . . .
C37 C 0.76565(10) 0.87292(9) 0.3738(2) 0.0352(4) Uani 1 1 d . . . . .
H37 H 0.775116 0.907251 0.331285 0.042 Uiso 1 1 calc R U . . .
C38 C 0.75531(10) 0.82210(9) 0.3119(2) 0.0342(4) Uani 1 1 d . . . . .
H38 H 0.756157 0.814219 0.217795 0.041 Uiso 1 1 calc R U . . .
C39 C 0.74254(10) 0.78393(8) 0.4054(2) 0.0350(4) Uani 1 1 d . . . . .
H39 H 0.733396 0.744650 0.388966 0.042 Uiso 1 1 calc R U . . .
C40 C 0.41725(8) 0.72606(6) 0.37491(16) 0.0244(2) Uani 1 1 d . . . . .
C41 C 0.40758(9) 0.69432(6) 0.60538(19) 0.0272(3) Uani 1 1 d . . . . .
C42 C 0.28489(8) 0.78593(6) 0.38869(17) 0.0251(2) Uani 1 1 d . . . . .
C43 C 0.28177(8) 0.88036(5) 0.50766(16) 0.0221(2) Uani 1 1 d . . . . .
C44 C 0.34856(8) 0.80095(5) 0.65648(15) 0.0218(2) Uani 1 1 d . . . . .
C45 C 0.50204(12) 0.71806(8) 0.97254(18) 0.0354(4) Uani 1 1 d D . . . .
H45 H 0.465700 0.739910 0.911350 0.042 Uiso 1 1 calc R U . . .
C46 C 0.47790(13) 0.67437(11) 1.0313(2) 0.0437(5) Uani 1 1 d D . . . .
H46 H 0.425047 0.666565 1.011780 0.052 Uiso 1 1 calc R U . . .
C47 C 0.53120(18) 0.64174(11) 1.1194(3) 0.0506(6) Uani 1 1 d D . . . .
H47 H 0.514867 0.611200 1.158596 0.061 Uiso 1 1 calc R U . . .
C48 C 0.60766(17) 0.65394(12) 1.1495(3) 0.0504(6) Uani 1 1 d D . . . .
H48 H 0.644171 0.631995 1.210143 0.060 Uiso 1 1 calc R U . . .
C49 C 0.63103(12) 0.69798(11) 1.0916(2) 0.0432(5) Uani 1 1 d D . . . .
H49 H 0.683742 0.706499 1.113113 0.052 Uiso 1 1 calc R U . . .
C50 C 0.57815(14) 0.73011(8) 1.0019(2) 0.0363(4) Uani 1 1 d D . . . .
H50 H 0.594616 0.760187 0.961219 0.044 Uiso 1 1 calc R U . . .
C51 C 0.4204(8) 0.4594(6) 0.3224(17) 0.067(3) Uani 0.248(5) 1 d D U P A 1
H51 H 0.440519 0.424076 0.334763 0.080 Uiso 0.248(5) 1 calc R U P A 1
C52 C 0.4116(8) 0.4842(5) 0.1997(17) 0.069(3) Uani 0.248(5) 1 d D U P A 1
H52 H 0.421765 0.466989 0.125017 0.083 Uiso 0.248(5) 1 calc R U P A 1
C53 C 0.3866(8) 0.5363(6) 0.1966(17) 0.080(3) Uani 0.248(5) 1 d D U P A 1
H53 H 0.380671 0.556323 0.116364 0.096 Uiso 0.248(5) 1 calc R U P A 1
C54 C 0.3696(8) 0.5611(6) 0.3033(16) 0.068(3) Uani 0.248(5) 1 d D U P A 1
H54 H 0.354614 0.597672 0.295746 0.082 Uiso 0.248(5) 1 calc R U P A 1
C55 C 0.3740(7) 0.5342(6) 0.4193(17) 0.069(3) Uani 0.248(5) 1 d D U P A 1
H55 H 0.358629 0.550134 0.490589 0.082 Uiso 0.248(5) 1 calc R U P A 1
C56 C 0.4012(8) 0.4839(5) 0.4278(17) 0.066(3) Uani 0.248(5) 1 d D U P A 1
H56 H 0.407361 0.464438 0.509055 0.079 Uiso 0.248(5) 1 calc R U P A 1
C57 C 0.4298(8) 0.4652(6) 0.3925(16) 0.067(3) Uani 0.252(5) 1 d D U P A 2
H57 H 0.451919 0.430516 0.398299 0.080 Uiso 0.252(5) 1 calc R U P A 2
C58 C 0.4198(7) 0.4954(6) 0.2771(17) 0.075(3) Uani 0.252(5) 1 d D U P A 2
H58 H 0.433389 0.482669 0.200741 0.090 Uiso 0.252(5) 1 calc R U P A 2
C59 C 0.3886(8) 0.5454(7) 0.2814(17) 0.076(3) Uani 0.252(5) 1 d D U P A 2
H59 H 0.381160 0.566904 0.203189 0.092 Uiso 0.252(5) 1 calc R U P A 2
C60 C 0.3671(7) 0.5674(6) 0.3852(15) 0.066(3) Uani 0.252(5) 1 d D U P A 2
H60 H 0.346038 0.602464 0.379907 0.079 Uiso 0.252(5) 1 calc R U P A 2
C61 C 0.3779(7) 0.5350(5) 0.5019(17) 0.065(3) Uani 0.252(5) 1 d D U P A 2
H61 H 0.364751 0.547949 0.578596 0.078 Uiso 0.252(5) 1 calc R U P A 2
C62 C 0.4072(8) 0.4858(5) 0.5010(17) 0.068(3) Uani 0.252(5) 1 d D U P A 2
H62 H 0.412911 0.463682 0.577864 0.081 Uiso 0.252(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C44 1.7872(15) . ?
Fe1 C43 1.7974(14) . ?
Fe1 C42 1.7990(14) . ?
Fe1 C2 2.0819(12) . ?
Fe1 C3 2.1581(11) . ?
Fe1 C1 2.1798(13) . ?
Fe1 Fe2 2.7905(2) . ?
Fe2 C40 1.7670(15) . ?
Fe2 C41 1.7944(15) . ?
Fe2 O1 2.0174(10) . ?
Fe2 C4 2.0456(11) . ?
Fe2 C6 2.1233(12) . ?
Fe2 C5 2.1479(12) . ?
Fe2 C7 2.2128(12) . ?
Fe3 C31 2.0346(12) . ?
Fe3 C30 2.0409(12) . ?
Fe3 C39 2.0420(16) . ?
Fe3 C38 2.0441(15) . ?
Fe3 C34 2.0469(14) . ?
Fe3 C35 2.0469(16) . ?
Fe3 C37 2.0482(17) . ?
Fe3 C36 2.0499(18) . ?
Fe3 C32 2.0544(13) . ?
Fe3 C33 2.0558(14) . ?
Fe4 C21 2.0499(12) . ?
Fe4 C22 2.0532(13) . ?
Fe4 C29 2.0563(15) . ?
Fe4 C24 2.0572(13) . ?
Fe4 C23 2.0573(13) . ?
Fe4 C28 2.0575(15) . ?
Fe4 C27 2.0591(14) . ?
Fe4 C25 2.0609(14) . ?
Fe4 C26 2.0620(14) . ?
Fe4 C20 2.0648(12) . ?
F1 C11 1.368(2) . ?
F2 C17 1.3675(19) . ?
O1 C4 1.3094(14) . ?
O2 C40 1.148(2) . ?
O3 C41 1.145(2) . ?
O4 C44 1.1486(19) . ?
O5 C42 1.1464(19) . ?
O6 C43 1.1436(18) . ?
C1 C2 1.4114(17) . ?
C1 C14 1.4743(17) . ?
C1 H1 1.0000 . ?
C2 C3 1.4214(16) . ?
C2 H2 1.0000 . ?
C3 C20 1.4839(15) . ?
C3 C4 1.4846(16) . ?
C4 C5 1.4461(16) . ?
C5 C6 1.4491(16) . ?
C5 C30 1.4747(16) . ?
C6 C7 1.4001(18) . ?
C6 H6 1.0000 . ?
C7 C8 1.4766(17) . ?
C7 H7 1.0000 . ?
C8 C9 1.397(2) . ?
C8 C13 1.402(2) . ?
C9 C10 1.404(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.4029(19) . ?
C14 C15 1.4030(19) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(3) . ?
C18 C19 1.398(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.4347(16) . ?
C20 C24 1.4372(16) . ?
C21 C22 1.4250(17) . ?
C21 H21 1.0000 . ?
C22 C23 1.4259(19) . ?
C22 H22 1.0000 . ?
C23 C24 1.4279(17) . ?
C23 H23 1.0000 . ?
C24 H24 1.0000 . ?
C25 C26 1.426(2) . ?
C25 C29 1.431(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.429(2) . ?
C26 H26 1.0000 . ?
C27 C28 1.426(2) . ?
C27 H27 1.0000 . ?
C28 C29 1.428(2) . ?
C28 H28 1.0000 . ?
C29 H29 1.0000 . ?
C30 C31 1.4360(17) . ?
C30 C34 1.4402(16) . ?
C31 C32 1.4276(17) . ?
C31 H31 1.0000 . ?
C32 C33 1.4293(19) . ?
C32 H32 1.0000 . ?
C33 C34 1.4259(19) . ?
C33 H33 1.0000 . ?
C34 H34 1.0000 . ?
C35 C36 1.423(3) . ?
C35 C39 1.423(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.433(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.409(3) . ?
C37 H37 1.0000 . ?
C38 C39 1.424(3) . ?
C38 H38 1.0000 . ?
C39 H39 1.0000 . ?
C45 C50 1.371(3) . ?
C45 C46 1.380(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.381(16) . ?
C51 C52 1.383(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.360(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.342(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.381(16) . ?
C57 C62 1.400(16) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.362(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.421(15) . ?
C60 H60 0.9500 . ?
C61 C62 1.341(14) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

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
C44 Fe1 C43 92.69(7) . . ?
C44 Fe1 C42 98.47(7) . . ?
C43 Fe1 C42 95.69(7) . . ?
C44 Fe1 C2 130.62(6) . . ?
C43 Fe1 C2 88.77(5) . . ?
C42 Fe1 C2 130.51(7) . . ?
C44 Fe1 C3 93.46(5) . . ?
C43 Fe1 C3 104.04(5) . . ?
C42 Fe1 C3 156.41(6) . . ?
C2 Fe1 C3 39.12(4) . . ?
C44 Fe1 C1 161.02(5) . . ?
C43 Fe1 C1 101.46(6) . . ?
C42 Fe1 C1 92.69(6) . . ?
C2 Fe1 C1 38.59(5) . . ?
C3 Fe1 C1 71.00(4) . . ?
C44 Fe1 Fe2 75.11(4) . . ?
C43 Fe1 Fe2 167.77(5) . . ?
C42 Fe1 Fe2 87.25(5) . . ?
C2 Fe1 Fe2 98.37(3) . . ?
C3 Fe1 Fe2 76.20(3) . . ?
C1 Fe1 Fe2 90.23(3) . . ?
C40 Fe2 C41 92.42(8) . . ?
C40 Fe2 O1 164.31(6) . . ?
C41 Fe2 O1 101.94(7) . . ?
C40 Fe2 C4 126.81(6) . . ?
C41 Fe2 C4 137.28(6) . . ?
O1 Fe2 C4 37.59(4) . . ?
C40 Fe2 C6 94.50(6) . . ?
C41 Fe2 C6 124.80(6) . . ?
O1 Fe2 C6 82.56(4) . . ?
C4 Fe2 C6 73.73(5) . . ?
C40 Fe2 C5 100.11(6) . . ?
C41 Fe2 C5 160.36(7) . . ?
O1 Fe2 C5 67.89(4) . . ?
C4 Fe2 C5 40.25(4) . . ?
C6 Fe2 C5 39.66(4) . . ?
C40 Fe2 C7 110.48(6) . . ?
C41 Fe2 C7 89.32(6) . . ?
O1 Fe2 C7 76.35(4) . . ?
C4 Fe2 C7 91.29(5) . . ?
C6 Fe2 C7 37.61(5) . . ?
C5 Fe2 C7 72.20(5) . . ?
C40 Fe2 Fe1 89.33(5) . . ?
C41 Fe2 Fe1 102.02(5) . . ?
O1 Fe2 Fe1 81.58(3) . . ?
C4 Fe2 Fe1 66.69(3) . . ?
C6 Fe2 Fe1 132.71(3) . . ?
C5 Fe2 Fe1 93.26(3) . . ?
C7 Fe2 Fe1 156.89(3) . . ?
C31 Fe3 C30 41.26(5) . . ?
C31 Fe3 C39 155.10(7) . . ?
C30 Fe3 C39 119.91(7) . . ?
C31 Fe3 C38 162.58(7) . . ?
C30 Fe3 C38 154.83(7) . . ?
C39 Fe3 C38 40.79(8) . . ?
C31 Fe3 C34 69.26(5) . . ?
C30 Fe3 C34 41.26(5) . . ?
C39 Fe3 C34 107.39(7) . . ?
C38 Fe3 C34 119.63(7) . . ?
C31 Fe3 C35 120.17(6) . . ?
C30 Fe3 C35 107.76(6) . . ?
C39 Fe3 C35 40.74(9) . . ?
C38 Fe3 C35 68.35(7) . . ?
C34 Fe3 C35 126.24(7) . . ?
C31 Fe3 C37 125.59(8) . . ?
C30 Fe3 C37 163.53(7) . . ?
C39 Fe3 C37 68.40(9) . . ?
C38 Fe3 C37 40.27(9) . . ?
C34 Fe3 C37 153.85(7) . . ?
C35 Fe3 C37 68.42(8) . . ?
C31 Fe3 C36 107.30(7) . . ?
C30 Fe3 C36 125.85(6) . . ?
C39 Fe3 C36 68.65(9) . . ?
C38 Fe3 C36 68.40(8) . . ?
C34 Fe3 C36 163.74(7) . . ?
C35 Fe3 C36 40.66(9) . . ?
C37 Fe3 C36 40.94(8) . . ?
C31 Fe3 C32 40.87(5) . . ?
C30 Fe3 C32 69.03(5) . . ?
C39 Fe3 C32 162.80(7) . . ?
C38 Fe3 C32 125.31(7) . . ?
C34 Fe3 C32 68.78(5) . . ?
C35 Fe3 C32 154.82(7) . . ?
C37 Fe3 C32 107.21(7) . . ?
C36 Fe3 C32 119.71(7) . . ?
C31 Fe3 C33 68.77(5) . . ?
C30 Fe3 C33 68.88(5) . . ?
C39 Fe3 C33 125.67(8) . . ?
C38 Fe3 C33 107.37(7) . . ?
C34 Fe3 C33 40.67(5) . . ?
C35 Fe3 C33 163.40(8) . . ?
C37 Fe3 C33 119.42(7) . . ?
C36 Fe3 C33 154.35(7) . . ?
C32 Fe3 C33 40.70(5) . . ?
C21 Fe4 C22 40.64(5) . . ?
C21 Fe4 C29 159.47(6) . . ?
C22 Fe4 C29 158.91(6) . . ?
C21 Fe4 C24 68.53(5) . . ?
C22 Fe4 C24 68.27(5) . . ?
C29 Fe4 C24 108.53(6) . . ?
C21 Fe4 C23 68.50(5) . . ?
C22 Fe4 C23 40.59(5) . . ?
C29 Fe4 C23 123.39(6) . . ?
C24 Fe4 C23 40.61(5) . . ?
C21 Fe4 C28 158.12(6) . . ?
C22 Fe4 C28 122.35(6) . . ?
C29 Fe4 C28 40.62(6) . . ?
C24 Fe4 C28 123.29(6) . . ?
C23 Fe4 C28 107.44(6) . . ?
C21 Fe4 C27 122.09(6) . . ?
C22 Fe4 C27 106.81(6) . . ?
C29 Fe4 C27 68.19(6) . . ?
C24 Fe4 C27 158.76(6) . . ?
C23 Fe4 C27 122.30(6) . . ?
C28 Fe4 C27 40.53(6) . . ?
C21 Fe4 C25 122.86(6) . . ?
C22 Fe4 C25 158.46(6) . . ?
C29 Fe4 C25 40.67(6) . . ?
C24 Fe4 C25 123.95(5) . . ?
C23 Fe4 C25 159.84(6) . . ?
C28 Fe4 C25 68.35(6) . . ?
C27 Fe4 C25 68.18(6) . . ?
C21 Fe4 C26 107.04(6) . . ?
C22 Fe4 C26 122.19(6) . . ?
C29 Fe4 C26 68.23(6) . . ?
C24 Fe4 C26 159.59(6) . . ?
C23 Fe4 C26 158.16(6) . . ?
C28 Fe4 C26 68.29(6) . . ?
C27 Fe4 C26 40.58(6) . . ?
C25 Fe4 C26 40.46(6) . . ?
C21 Fe4 C20 40.81(5) . . ?
C22 Fe4 C20 68.47(5) . . ?
C29 Fe4 C20 123.68(5) . . ?
C24 Fe4 C20 40.81(5) . . ?
C23 Fe4 C20 68.59(5) . . ?
C28 Fe4 C20 159.66(6) . . ?
C27 Fe4 C20 158.58(6) . . ?
C25 Fe4 C20 108.10(5) . . ?
C26 Fe4 C20 122.90(5) . . ?
C4 O1 Fe2 72.37(6) . . ?
C2 C1 C14 122.02(11) . . ?
C2 C1 Fe1 66.95(7) . . ?
C14 C1 Fe1 125.95(9) . . ?
C2 C1 H1 111.6 . . ?
C14 C1 H1 111.6 . . ?
Fe1 C1 H1 111.6 . . ?
C1 C2 C3 125.56(11) . . ?
C1 C2 Fe1 74.45(7) . . ?
C3 C2 Fe1 73.33(7) . . ?
C1 C2 H2 116.7 . . ?
C3 C2 H2 116.7 . . ?
Fe1 C2 H2 116.7 . . ?
C2 C3 C20 118.16(10) . . ?
C2 C3 C4 124.81(10) . . ?
C20 C3 C4 115.58(10) . . ?
C2 C3 Fe1 67.54(6) . . ?
C20 C3 Fe1 120.70(8) . . ?
C4 C3 Fe1 95.30(7) . . ?
O1 C4 C5 115.26(10) . . ?
O1 C4 C3 117.95(10) . . ?
C5 C4 C3 126.64(10) . . ?
O1 C4 Fe2 70.03(6) . . ?
C5 C4 Fe2 73.68(7) . . ?
C3 C4 Fe2 121.62(8) . . ?
C4 C5 C6 119.55(10) . . ?
C4 C5 C30 122.40(10) . . ?
C6 C5 C30 117.73(10) . . ?
C4 C5 Fe2 66.06(6) . . ?
C6 C5 Fe2 69.25(7) . . ?
C30 C5 Fe2 133.46(8) . . ?
C7 C6 C5 128.81(11) . . ?
C7 C6 Fe2 74.67(7) . . ?
C5 C6 Fe2 71.09(7) . . ?
C7 C6 H6 114.1 . . ?
C5 C6 H6 114.1 . . ?
Fe2 C6 H6 114.1 . . ?
C6 C7 C8 122.38(12) . . ?
C6 C7 Fe2 67.73(7) . . ?
C8 C7 Fe2 123.24(9) . . ?
C6 C7 H7 112.2 . . ?
C8 C7 H7 112.2 . . ?
Fe2 C7 H7 112.2 . . ?
C9 C8 C13 118.77(14) . . ?
C9 C8 C7 118.36(14) . . ?
C13 C8 C7 122.84(13) . . ?
C8 C9 C10 120.69(18) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.43(18) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 F1 119.2(2) . . ?
C10 C11 C12 122.95(15) . . ?
F1 C11 C12 117.9(2) . . ?
C11 C12 C13 118.39(19) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C8 120.75(18) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C19 C14 C15 118.36(13) . . ?
C19 C14 C1 118.15(12) . . ?
C15 C14 C1 123.41(12) . . ?
C16 C15 C14 121.27(15) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 118.28(15) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
F2 C17 C18 118.85(17) . . ?
F2 C17 C16 118.54(17) . . ?
C18 C17 C16 122.62(14) . . ?
C17 C18 C19 118.70(16) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C14 120.76(15) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C21 C20 C24 107.25(10) . . ?
C21 C20 C3 127.65(10) . . ?
C24 C20 C3 125.09(10) . . ?
C21 C20 Fe4 69.04(7) . . ?
C24 C20 Fe4 69.31(7) . . ?
C3 C20 Fe4 127.62(8) . . ?
C22 C21 C20 108.22(10) . . ?
C22 C21 Fe4 69.80(7) . . ?
C20 C21 Fe4 70.15(7) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
Fe4 C21 H21 125.9 . . ?
C21 C22 C23 108.35(11) . . ?
C21 C22 Fe4 69.55(7) . . ?
C23 C22 Fe4 69.86(7) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe4 C22 H22 125.8 . . ?
C22 C23 C24 107.85(11) . . ?
C22 C23 Fe4 69.55(7) . . ?
C24 C23 Fe4 69.69(7) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
Fe4 C23 H23 126.1 . . ?
C23 C24 C20 108.32(10) . . ?
C23 C24 Fe4 69.70(7) . . ?
C20 C24 Fe4 69.88(7) . . ?
C23 C24 H24 125.8 . . ?
C20 C24 H24 125.8 . . ?
Fe4 C24 H24 125.8 . . ?
C26 C25 C29 107.93(13) . . ?
C26 C25 Fe4 69.81(8) . . ?
C29 C25 Fe4 69.49(8) . . ?
C26 C25 H25 126.0 . . ?
C29 C25 H25 126.0 . . ?
Fe4 C25 H25 126.0 . . ?
C25 C26 C27 107.97(13) . . ?
C25 C26 Fe4 69.73(8) . . ?
C27 C26 Fe4 69.60(8) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe4 C26 H26 126.0 . . ?
C28 C27 C26 108.16(13) . . ?
C28 C27 Fe4 69.67(8) . . ?
C26 C27 Fe4 69.81(8) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe4 C27 H27 125.9 . . ?
C27 C28 C29 107.88(13) . . ?
C27 C28 Fe4 69.80(8) . . ?
C29 C28 Fe4 69.65(8) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
Fe4 C28 H28 126.1 . . ?
C28 C29 C25 108.06(13) . . ?
C28 C29 Fe4 69.74(8) . . ?
C25 C29 Fe4 69.84(8) . . ?
C28 C29 H29 126.0 . . ?
C25 C29 H29 126.0 . . ?
Fe4 C29 H29 126.0 . . ?
C31 C30 C34 107.51(10) . . ?
C31 C30 C5 126.25(10) . . ?
C34 C30 C5 126.25(11) . . ?
C31 C30 Fe3 69.13(7) . . ?
C34 C30 Fe3 69.59(7) . . ?
C5 C30 Fe3 127.07(8) . . ?
C32 C31 C30 108.25(10) . . ?
C32 C31 Fe3 70.31(7) . . ?
C30 C31 Fe3 69.61(7) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
Fe3 C31 H31 125.9 . . ?
C31 C32 C33 107.91(11) . . ?
C31 C32 Fe3 68.82(7) . . ?
C33 C32 Fe3 69.70(7) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
Fe3 C32 H32 126.0 . . ?
C34 C33 C32 108.44(11) . . ?
C34 C33 Fe3 69.32(7) . . ?
C32 C33 Fe3 69.60(7) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
Fe3 C33 H33 125.8 . . ?
C33 C34 C30 107.89(11) . . ?
C33 C34 Fe3 70.00(8) . . ?
C30 C34 Fe3 69.15(7) . . ?
C33 C34 H34 126.1 . . ?
C30 C34 H34 126.1 . . ?
Fe3 C34 H34 126.1 . . ?
C36 C35 C39 108.29(16) . . ?
C36 C35 Fe3 69.78(10) . . ?
C39 C35 Fe3 69.44(10) . . ?
C36 C35 H35 125.9 . . ?
C39 C35 H35 125.9 . . ?
Fe3 C35 H35 125.9 . . ?
C35 C36 C37 107.42(18) . . ?
C35 C36 Fe3 69.56(10) . . ?
C37 C36 Fe3 69.47(10) . . ?
C35 C36 H36 126.3 . . ?
C37 C36 H36 126.3 . . ?
Fe3 C36 H36 126.3 . . ?
C38 C37 C36 108.14(18) . . ?
C38 C37 Fe3 69.71(10) . . ?
C36 C37 Fe3 69.59(10) . . ?
C38 C37 H37 125.9 . . ?
C36 C37 H37 125.9 . . ?
Fe3 C37 H37 125.9 . . ?
C37 C38 C39 108.53(17) . . ?
C37 C38 Fe3 70.02(9) . . ?
C39 C38 Fe3 69.53(9) . . ?
C37 C38 H38 125.7 . . ?
C39 C38 H38 125.7 . . ?
Fe3 C38 H38 125.7 . . ?
C35 C39 C38 107.62(19) . . ?
C35 C39 Fe3 69.81(10) . . ?
C38 C39 Fe3 69.69(10) . . ?
C35 C39 H39 126.2 . . ?
C38 C39 H39 126.2 . . ?
Fe3 C39 H39 126.2 . . ?
O2 C40 Fe2 177.78(14) . . ?
O3 C41 Fe2 176.95(15) . . ?
O5 C42 Fe1 177.02(15) . . ?
O6 C43 Fe1 176.64(14) . . ?
O4 C44 Fe1 174.49(13) . . ?
C50 C45 C46 120.43(19) . . ?
C50 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 119.9(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 119.9(2) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.6(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 119.48(19) . . ?
C45 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C56 C51 C52 122.8(13) . . ?
C56 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C53 C52 C51 113.3(14) . . ?
C53 C52 H52 123.3 . . ?
C51 C52 H52 123.3 . . ?
C52 C53 C54 123.6(14) . . ?
C52 C53 H53 118.2 . . ?
C54 C53 H53 118.2 . . ?
C55 C54 C53 121.3(13) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 116.6(14) . . ?
C56 C55 H55 121.7 . . ?
C54 C55 H55 121.7 . . ?
C55 C56 C51 122.1(14) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
C58 C57 C62 120.0(13) . . ?
C58 C57 H57 120.0 . . ?
C62 C57 H57 120.0 . . ?
C59 C58 C57 114.8(15) . . ?
C59 C58 H58 122.6 . . ?
C57 C58 H58 122.6 . . ?
C60 C59 C58 127.3(15) . . ?
C60 C59 H59 116.4 . . ?
C58 C59 H59 116.4 . . ?
C59 C60 C61 116.2(13) . . ?
C59 C60 H60 121.9 . . ?
C61 C60 H60 121.9 . . ?
C62 C61 C60 118.3(14) . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
C61 C62 C57 123.4(14) . . ?
C61 C62 H62 118.3 . . ?
C57 C62 H62 118.3 . . ?

_refine_diff_density_max         0.742
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.079

