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#$Date: 2024-09-06 01:48:15 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572063
loop_
_publ_author_name
'Körner, Lukas'
'Bockfeld, Dirk'
'Bannenberg, Thomas'
'Tamm, Matthias'
_publ_section_title
;
 2,3-Diamino-4,5-diarylcyclopentadienone iron carbonyl complexes as
 catalysts for reductive amination reactions
;
_journal_issue                   16
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              4522
_journal_page_last               4532
_journal_paper_doi               10.1039/D4CY00372A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C32 H28 F6 Fe N2 O4, C6 H12'
_chemical_formula_sum            'C38 H40 F6 Fe N2 O4'
_chemical_formula_weight         758.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-06 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                101.0985(12)
_cell_angle_beta                 99.2340(10)
_cell_angle_gamma                103.2907(8)
_cell_formula_units_Z            4
_cell_length_a                   10.59054(12)
_cell_length_b                   15.4277(2)
_cell_length_c                   23.2167(3)
_cell_measurement_reflns_used    144939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.0640
_cell_measurement_theta_min      2.1100
_cell_volume                     3538.47(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_publication_material
'OLEX2 v1.3 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT 2018/2 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            78215
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.327
_diffrn_reflns_theta_min         2.020
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.017
_refine_diff_density_max         2.068
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         78215
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1217P)²+3.4697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                55547
_reflns_number_total             78215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00372a3.cif
_cod_data_source_block           lk39db
_cod_depositor_comments
'Adding full bibliography for 1572060--1572070.cif.'
_cod_original_cell_volume        3538.46(8)
_cod_database_code               1572063
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.992
_oxdiff_exptl_absorpt_empirical_full_min 0.825
_oxdiff_exptl_absorpt_empirical_full_max 1.379
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.92366(3) 1.02387(2) 0.16775(2) 0.01347(5) Uani 1 1 d . . . . .
F7 F 1.0890(3) 0.53299(13) 0.06081(11) 0.0487(5) Uani 1 1 d . . . . .
F8 F 0.9039(3) 0.50046(15) 0.08675(19) 0.0778(10) Uani 1 1 d . . . . .
F9 F 1.0830(4) 0.55530(16) 0.15371(11) 0.0646(8) Uani 1 1 d . . . . .
O1 O 0.84438(16) 1.07875(11) 0.03101(7) 0.0210(3) Uani 1 1 d . . . . .
O2 O 0.7180(2) 0.90329(14) 0.20907(11) 0.0351(4) Uani 1 1 d . . . . .
O3 O 0.79099(18) 1.17183(12) 0.18722(9) 0.0265(3) Uani 1 1 d . . . . .
O4 O 1.11407(18) 1.07983(13) 0.28442(7) 0.0261(3) Uani 1 1 d . . . . .
N1 N 1.21958(15) 1.01854(11) 0.14757(7) 0.0155(2) Uani 1 1 d . . . . .
N2 N 1.11497(16) 1.17722(11) 0.11890(7) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.90749(18) 1.04483(12) 0.06548(8) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.86285(17) 0.95332(12) 0.07763(8) 0.0144(2) Uani 1 1 d . . . . .
C3 C 0.97717(17) 0.93016(11) 0.10780(8) 0.0134(2) Uani 1 1 d . . . . .
C4 C 1.08847(17) 1.01089(12) 0.12253(8) 0.0135(2) Uani 1 1 d . . . . .
C5 C 1.04084(17) 1.08654(12) 0.10756(8) 0.0141(2) Uani 1 1 d . . . . .
C6 C 0.73144(17) 0.89126(12) 0.04568(8) 0.0149(2) Uani 1 1 d . . . . .
C7 C 0.71731(19) 0.80118(13) 0.01451(9) 0.0185(3) Uani 1 1 d . . . . .
H7 H 0.792834 0.777650 0.015744 0.022 Uiso 1 1 calc R U . . .
C8 C 0.59369(19) 0.74569(14) -0.01830(10) 0.0197(3) Uani 1 1 d . . . . .
H8 H 0.585156 0.684415 -0.038846 0.024 Uiso 1 1 calc R U . . .
C9 C 0.48314(18) 0.77964(14) -0.02105(9) 0.0178(3) Uani 1 1 d . . . . .
C10 C 0.49472(19) 0.86952(15) 0.00973(10) 0.0206(3) Uani 1 1 d . . . . .
H10 H 0.418876 0.892730 0.008093 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6180(2) 0.92446(14) 0.04268(9) 0.0197(3) Uani 1 1 d . . . . .
H11 H 0.625892 0.985455 0.063530 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3507(2) 0.72050(16) -0.05698(10) 0.0213(3) Uani 1 1 d . . . . .
C13 C 0.98810(17) 0.83569(12) 0.10744(8) 0.0143(2) Uani 1 1 d . . . . .
C14 C 0.9367(2) 0.78599(14) 0.14671(10) 0.0206(3) Uani 1 1 d . . . . .
H14 H 0.894027 0.813062 0.175516 0.025 Uiso 1 1 calc R U . . .
C15 C 0.9476(2) 0.69687(15) 0.14400(11) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.912967 0.663631 0.171023 0.029 Uiso 1 1 calc R U . . .
C16 C 1.0091(2) 0.65708(14) 0.10175(11) 0.0223(3) Uani 1 1 d . . . . .
C17 C 1.0611(2) 0.70548(14) 0.06241(10) 0.0210(3) Uani 1 1 d . . . . .
H17 H 1.103051 0.677762 0.033538 0.025 Uiso 1 1 calc R U . . .
C18 C 1.0515(2) 0.79489(13) 0.06537(9) 0.0179(3) Uani 1 1 d . . . . .
H18 H 1.088047 0.828265 0.038805 0.021 Uiso 1 1 calc R U . . .
C19 C 1.0212(3) 0.56185(17) 0.10088(14) 0.0323(5) Uani 1 1 d . . . . .
C20 C 1.25435(19) 0.95140(14) 0.17985(9) 0.0188(3) Uani 1 1 d . . . . .
H20A H 1.261555 0.897460 0.150915 0.023 Uiso 1 1 calc R U . . .
H20B H 1.183953 0.930336 0.201316 0.023 Uiso 1 1 calc R U . . .
C21 C 1.3864(2) 0.99555(17) 0.22473(10) 0.0228(4) Uani 1 1 d . . . . .
H21A H 1.411330 0.949811 0.245660 0.027 Uiso 1 1 calc R U . . .
H21B H 1.377056 1.046821 0.255227 0.027 Uiso 1 1 calc R U . . .
C22 C 1.4955(2) 1.03149(19) 0.19273(11) 0.0265(4) Uani 1 1 d . . . . .
H22A H 1.511009 0.979495 0.165005 0.032 Uiso 1 1 calc R U . . .
H22B H 1.579323 1.062925 0.222677 0.032 Uiso 1 1 calc R U . . .
C23 C 1.4553(2) 1.09852(19) 0.15732(12) 0.0262(4) Uani 1 1 d . . . . .
H23A H 1.451966 1.154371 0.185671 0.031 Uiso 1 1 calc R U . . .
H23B H 1.522894 1.116898 0.133881 0.031 Uiso 1 1 calc R U . . .
C24 C 1.31996(19) 1.05536(15) 0.11474(9) 0.0197(3) Uani 1 1 d . . . . .
H24A H 1.292102 1.102036 0.095676 0.024 Uiso 1 1 calc R U . . .
H24B H 1.326616 1.005226 0.082582 0.024 Uiso 1 1 calc R U . . .
C25 C 1.1989(2) 1.21574(13) 0.17978(9) 0.0188(3) Uani 1 1 d . . . . .
H25A H 1.245288 1.170713 0.191180 0.023 Uiso 1 1 calc R U . . .
H25B H 1.141959 1.227075 0.208766 0.023 Uiso 1 1 calc R U . . .
C26 C 1.3009(2) 1.30497(15) 0.18333(11) 0.0242(4) Uani 1 1 d . . . . .
H26A H 1.361304 1.293229 0.156105 0.029 Uiso 1 1 calc R U . . .
H26B H 1.354843 1.329323 0.224802 0.029 Uiso 1 1 calc R U . . .
C27 C 1.2322(2) 1.37561(14) 0.16555(11) 0.0249(4) Uani 1 1 d . . . . .
H27A H 1.299481 1.431199 0.164211 0.030 Uiso 1 1 calc R U . . .
H27B H 1.180755 1.393523 0.195677 0.030 Uiso 1 1 calc R U . . .
C28 C 1.1391(2) 1.33403(14) 0.10359(10) 0.0226(3) Uani 1 1 d . . . . .
H28A H 1.087925 1.377439 0.093753 0.027 Uiso 1 1 calc R U . . .
H28B H 1.192582 1.324627 0.072825 0.027 Uiso 1 1 calc R U . . .
C29 C 1.0436(2) 1.24324(13) 0.10167(10) 0.0200(3) Uani 1 1 d . . . . .
H29A H 0.983718 1.253607 0.129423 0.024 Uiso 1 1 calc R U . . .
H29B H 0.988256 1.217143 0.060569 0.024 Uiso 1 1 calc R U . . .
C30 C 0.7999(2) 0.94834(15) 0.19288(10) 0.0220(3) Uani 1 1 d . . . . .
C31 C 0.84435(19) 1.11566(14) 0.17840(9) 0.0180(3) Uani 1 1 d . . . . .
C32 C 1.0400(2) 1.05845(14) 0.23917(8) 0.0184(3) Uani 1 1 d . . . . .
F1 F 0.3036(3) 0.7553(2) -0.10248(13) 0.0468(8) Uani 0.753(5) 1 d . U P A 1
F2 F 0.2570(2) 0.7130(2) -0.02538(12) 0.0459(8) Uani 0.753(5) 1 d . U P A 1
F3 F 0.3518(3) 0.63589(19) -0.08253(16) 0.0495(8) Uani 0.753(5) 1 d . U P A 1
F4 F 0.3603(9) 0.6817(7) -0.1091(4) 0.049(2) Uani 0.247(5) 1 d . U P A 2
F5 F 0.2579(10) 0.7627(7) -0.0575(5) 0.056(3) Uani 0.247(5) 1 d . U P A 2
F6 F 0.3071(10) 0.6519(7) -0.0307(5) 0.051(2) Uani 0.247(5) 1 d . U P A 2
Fe1A Fe 1.02648(3) 0.26003(2) 0.40157(2) 0.01543(5) Uani 1 1 d . . . . .
F7A F 0.8020(3) 0.20128(19) 0.71752(10) 0.0636(8) Uani 1 1 d . . . . .
F8A F 0.9531(3) 0.1309(2) 0.70711(11) 0.0603(7) Uani 1 1 d . . . . .
F9A F 0.7534(3) 0.06545(18) 0.65938(11) 0.0565(6) Uani 1 1 d . . . . .
O1A O 1.17370(17) 0.49524(12) 0.44516(7) 0.0242(3) Uani 1 1 d . . . . .
O2A O 1.1576(3) 0.1211(2) 0.43128(10) 0.0455(6) Uani 1 1 d . . . . .
O3A O 1.2072(2) 0.30804(18) 0.32158(9) 0.0355(5) Uani 1 1 d . . . . .
O4A O 0.81243(19) 0.11687(12) 0.31317(8) 0.0262(3) Uani 1 1 d . . . . .
N1A N 0.73845(16) 0.28993(12) 0.41649(8) 0.0179(3) Uani 1 1 d . . . . .
N2A N 0.90475(17) 0.41347(11) 0.35251(7) 0.0162(2) Uani 1 1 d . . . . .
C1A C 1.08685(19) 0.42575(13) 0.44405(8) 0.0170(3) Uani 1 1 d . . . . .
C2A C 1.09778(18) 0.35998(13) 0.48194(8) 0.0159(3) Uani 1 1 d . . . . .
C3A C 0.96503(18) 0.30431(13) 0.47914(8) 0.0150(3) Uani 1 1 d . . . . .
C4A C 0.87490(17) 0.32337(13) 0.43232(8) 0.0151(3) Uani 1 1 d . . . . .
C5A C 0.95300(18) 0.38386(12) 0.40251(8) 0.0153(3) Uani 1 1 d . . . . .
C6A C 1.21909(19) 0.37691(14) 0.52855(8) 0.0173(3) Uani 1 1 d . . . . .
C7A C 1.21496(19) 0.38422(16) 0.58929(8) 0.0201(3) Uani 1 1 d . . . . .
H7A H 1.131750 0.374704 0.600890 0.024 Uiso 1 1 calc R U . . .
C8A C 1.3315(2) 0.40529(17) 0.63284(9) 0.0217(3) Uani 1 1 d . . . . .
H8A H 1.327303 0.409746 0.673840 0.026 Uiso 1 1 calc R U . . .
C9A C 1.4532(2) 0.41973(16) 0.61658(9) 0.0212(3) Uani 1 1 d . . . . .
C10A C 1.4605(2) 0.4152(2) 0.55660(10) 0.0285(5) Uani 1 1 d . . . . .
H10A H 1.544300 0.427255 0.545619 0.034 Uiso 1 1 calc R U . . .
C11A C 1.3437(2) 0.3929(2) 0.51297(9) 0.0262(4) Uani 1 1 d . . . . .
H11A H 1.348425 0.388537 0.472031 0.031 Uiso 1 1 calc R U . . .
C12A C 1.5778(2) 0.4438(2) 0.66433(11) 0.0282(4) Uani 1 1 d . . . . .
C13A C 0.92752(19) 0.25855(13) 0.52723(8) 0.0165(3) Uani 1 1 d . . . . .
C14A C 0.9737(3) 0.18500(19) 0.53948(12) 0.0305(5) Uani 1 1 d . . . . .
H14A H 1.023808 0.158617 0.514064 0.037 Uiso 1 1 calc R U . . .
C15A C 0.9474(3) 0.1497(2) 0.58854(13) 0.0346(6) Uani 1 1 d . . . . .
H15A H 0.979907 0.099754 0.596594 0.042 Uiso 1 1 calc R U . . .
C16A C 0.8738(3) 0.18755(17) 0.62546(10) 0.0267(4) Uani 1 1 d . . . . .
C17A C 0.8275(2) 0.26127(16) 0.61418(10) 0.0232(3) Uani 1 1 d . . . . .
H17A H 0.777477 0.287413 0.639759 0.028 Uiso 1 1 calc R U . . .
C18A C 0.8544(2) 0.29669(14) 0.56533(8) 0.0186(3) Uani 1 1 d . . . . .
H18A H 0.822946 0.347211 0.557795 0.022 Uiso 1 1 calc R U . . .
C19A C 0.8450(4) 0.1470(2) 0.67729(14) 0.0409(7) Uani 1 1 d . . . . .
C20A C 0.6706(2) 0.20646(16) 0.43201(10) 0.0225(3) Uani 1 1 d . . . . .
H20C H 0.652506 0.222025 0.472733 0.027 Uiso 1 1 calc R U . . .
H20D H 0.727982 0.164054 0.432131 0.027 Uiso 1 1 calc R U . . .
C21A C 0.5399(2) 0.15997(17) 0.38611(11) 0.0258(4) Uani 1 1 d . . . . .
H21C H 0.558775 0.140757 0.345903 0.031 Uiso 1 1 calc R U . . .
H21D H 0.492809 0.104433 0.397262 0.031 Uiso 1 1 calc R U . . .
C22A C 0.4518(2) 0.2250(2) 0.38373(13) 0.0321(5) Uani 1 1 d . . . . .
H22C H 0.425586 0.239529 0.422770 0.039 Uiso 1 1 calc R U . . .
H22D H 0.370106 0.195211 0.352222 0.039 Uiso 1 1 calc R U . . .
C23A C 0.5260(2) 0.3134(2) 0.37002(13) 0.0293(5) Uani 1 1 d . . . . .
H23C H 0.471050 0.357413 0.372620 0.035 Uiso 1 1 calc R U . . .
H23D H 0.539959 0.299756 0.328439 0.035 Uiso 1 1 calc R U . . .
C24A C 0.6603(2) 0.35719(16) 0.41356(10) 0.0228(3) Uani 1 1 d . . . . .
H24C H 0.710121 0.409504 0.400173 0.027 Uiso 1 1 calc R U . . .
H24D H 0.646107 0.380947 0.454089 0.027 Uiso 1 1 calc R U . . .
C25A C 0.8154(2) 0.33970(14) 0.30241(8) 0.0188(3) Uani 1 1 d . . . . .
H25C H 0.749513 0.299694 0.318438 0.023 Uiso 1 1 calc R U . . .
H25D H 0.868007 0.301756 0.283252 0.023 Uiso 1 1 calc R U . . .
C26A C 0.7429(2) 0.37799(17) 0.25546(10) 0.0239(4) Uani 1 1 d . . . . .
H26C H 0.687115 0.413811 0.273967 0.029 Uiso 1 1 calc R U . . .
H26D H 0.684106 0.326885 0.222675 0.029 Uiso 1 1 calc R U . . .
C27A C 0.8430(3) 0.43951(17) 0.22979(9) 0.0256(4) Uani 1 1 d . . . . .
H27C H 0.795913 0.467891 0.201441 0.031 Uiso 1 1 calc R U . . .
H27D H 0.892959 0.402603 0.207681 0.031 Uiso 1 1 calc R U . . .
C28A C 0.9389(3) 0.51417(16) 0.28157(10) 0.0239(4) Uani 1 1 d . . . . .
H28C H 1.008431 0.551149 0.265618 0.029 Uiso 1 1 calc R U . . .
H28D H 0.889857 0.555462 0.300122 0.029 Uiso 1 1 calc R U . . .
C29A C 1.0047(2) 0.47352(15) 0.32950(9) 0.0212(3) Uani 1 1 d . . . . .
H29C H 1.061815 0.437682 0.312111 0.025 Uiso 1 1 calc R U . . .
H29D H 1.061988 0.523859 0.363195 0.025 Uiso 1 1 calc R U . . .
C30A C 1.1066(3) 0.17599(19) 0.42179(10) 0.0271(4) Uani 1 1 d . . . . .
C31A C 1.1358(2) 0.29111(17) 0.35244(9) 0.0223(3) Uani 1 1 d . . . . .
C32A C 0.8954(2) 0.17306(14) 0.34699(9) 0.0193(3) Uani 1 1 d . . . . .
F1A F 1.6455(5) 0.5359(4) 0.6746(3) 0.0557(14) Uani 0.472(5) 1 d . U P B 3
F2A F 1.6724(4) 0.4079(3) 0.64447(19) 0.0361(9) Uani 0.472(5) 1 d . U P B 3
F3A F 1.5635(5) 0.4291(5) 0.7143(2) 0.0530(13) Uani 0.472(5) 1 d . U P B 3
F4A F 1.5780(5) 0.5078(4) 0.7098(2) 0.0624(14) Uani 0.528(5) 1 d . U P B 4
F5A F 1.6843(5) 0.4620(5) 0.6456(2) 0.0585(13) Uani 0.528(5) 1 d . U P B 4
F6A F 1.5813(4) 0.3715(3) 0.6915(2) 0.0539(12) Uani 0.528(5) 1 d . U P B 4
C94 C 0.6033(4) 0.6690(3) 0.1969(2) 0.0541(6) Uani 1 1 d . . . . .
H94A H 0.622084 0.667171 0.239713 0.065 Uiso 1 1 calc R U . . .
H94B H 0.676832 0.716303 0.190341 0.065 Uiso 1 1 calc R U . . .
C95 C 0.5953(5) 0.5752(3) 0.1573(3) 0.0613(7) Uani 1 1 d . . . . .
H95A H 0.682969 0.562428 0.165450 0.074 Uiso 1 1 calc R U . . .
H95B H 0.530174 0.527271 0.168158 0.074 Uiso 1 1 calc R U . . .
C96 C 0.5547(5) 0.5697(4) 0.0906(3) 0.0679(8) Uani 1 1 d . . . . .
H96A H 0.624612 0.612553 0.078356 0.081 Uiso 1 1 calc R U . . .
H96B H 0.545755 0.506827 0.067367 0.081 Uiso 1 1 calc R U . . .
C97 C 0.4248(5) 0.5937(4) 0.0766(3) 0.0683(9) Uani 1 1 d . . . . .
H97A H 0.352839 0.546743 0.084469 0.082 Uiso 1 1 calc R U . . .
H97B H 0.403271 0.593998 0.033557 0.082 Uiso 1 1 calc R U . . .
C98 C 0.4331(5) 0.6875(4) 0.1150(2) 0.0580(7) Uani 1 1 d . . . . .
H98A H 0.498730 0.734797 0.103859 0.070 Uiso 1 1 calc R U . . .
H98B H 0.345651 0.700532 0.106385 0.070 Uiso 1 1 calc R U . . .
C99 C 0.4728(4) 0.6941(4) 0.1817(2) 0.0553(7) Uani 1 1 d . . . . .
H99A H 0.402019 0.652240 0.194094 0.066 Uiso 1 1 calc R U . . .
H99B H 0.482449 0.757436 0.204358 0.066 Uiso 1 1 calc R U . . .
C94A C 0.4210(6) 0.1128(5) 0.5405(4) 0.0858(12) Uani 1 1 d . . . . .
H94C H 0.376388 0.149290 0.517653 0.103 Uiso 1 1 calc R U . . .
H94D H 0.499138 0.105425 0.523702 0.103 Uiso 1 1 calc R U . . .
C95A C 0.3350(6) 0.0275(5) 0.5317(3) 0.0766(10) Uani 1 1 d . . . . .
H95C H 0.386211 -0.013971 0.544908 0.092 Uiso 1 1 calc R U . . .
H95D H 0.297420 0.003355 0.488099 0.092 Uiso 1 1 calc R U . . .
C96A C 0.2244(5) 0.0243(4) 0.5631(3) 0.0675(9) Uani 1 1 d . . . . .
H96C H 0.163127 0.056039 0.544712 0.081 Uiso 1 1 calc R U . . .
H96D H 0.174469 -0.040467 0.557364 0.081 Uiso 1 1 calc R U . . .
C97A C 0.2672(6) 0.0666(4) 0.6274(3) 0.0754(10) Uani 1 1 d . . . . .
H97C H 0.187109 0.067559 0.644119 0.090 Uiso 1 1 calc R U . . .
H97D H 0.313103 0.027092 0.646684 0.090 Uiso 1 1 calc R U . . .
C98A C 0.3541(8) 0.1586(5) 0.6440(4) 0.0947(15) Uani 1 1 d . . . . .
H98C H 0.395898 0.174639 0.687351 0.114 Uiso 1 1 calc R U . . .
H98D H 0.301969 0.202583 0.636763 0.114 Uiso 1 1 calc R U . . .
C99A C 0.4687(8) 0.1656(6) 0.6046(4) 0.1070(18) Uani 1 1 d . . . . .
H99C H 0.506676 0.230883 0.605574 0.128 Uiso 1 1 calc R U . . .
H99D H 0.540972 0.142895 0.623838 0.128 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -9 -26 0.0761
-10 0 -17 0.1933
-14 5 -5 0.1876
-14 9 11 0.2027
0 7 27 0.0897
0 -20 19 0.0910
-13 -2 -3 0.1860
1 19 -18 0.0675
12 -11 15 0.1650
-5 19 -20 0.1162
6 -16 -16 0.0979
10 3 14 0.1380
6 9 18 0.1041
2 12 19 0.0851
0 14 18 0.0845
-3 16 18 0.0953
-9 17 13 0.1425
12 3 -23 0.1336
4 6 -32 0.0745
3 19 0 0.0625
11 6 7 0.1300
0 21 -1 0.0559
-2 22 -3 0.0732
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
C30 Fe1 C31 93.12(9) . . ?
C30 Fe1 C32 94.15(10) . . ?
C31 Fe1 C32 98.33(9) . . ?
C30 Fe1 C3 100.17(8) . . ?
C31 Fe1 C3 146.79(8) . . ?
C32 Fe1 C3 110.77(8) . . ?
C30 Fe1 C2 95.14(9) . . ?
C31 Fe1 C2 107.85(8) . . ?
C32 Fe1 C2 151.63(8) . . ?
C3 Fe1 C2 41.09(7) . . ?
C30 Fe1 C4 136.25(8) . . ?
C31 Fe1 C4 129.57(8) . . ?
C32 Fe1 C4 89.12(8) . . ?
C3 Fe1 C4 39.52(6) . . ?
C2 Fe1 C4 65.92(7) . . ?
C30 Fe1 C5 161.01(9) . . ?
C31 Fe1 C5 91.98(8) . . ?
C32 Fe1 C5 103.20(8) . . ?
C3 Fe1 C5 66.61(6) . . ?
C2 Fe1 C5 65.89(7) . . ?
C4 Fe1 C5 38.27(6) . . ?
C30 Fe1 C1 125.39(9) . . ?
C31 Fe1 C1 84.11(8) . . ?
C32 Fe1 C1 140.33(8) . . ?
C3 Fe1 C1 63.36(6) . . ?
C2 Fe1 C1 37.07(6) . . ?
C4 Fe1 C1 61.09(6) . . ?
C5 Fe1 C1 37.22(6) . . ?
C4 N1 C20 120.85(15) . . ?
C4 N1 C24 116.53(15) . . ?
C20 N1 C24 113.92(15) . . ?
C5 N2 C25 115.52(15) . . ?
C5 N2 C29 116.74(15) . . ?
C25 N2 C29 109.86(15) . . ?
O1 C1 C2 126.65(17) . . ?
O1 C1 C5 129.40(17) . . ?
C2 C1 C5 103.84(14) . . ?
O1 C1 Fe1 139.02(15) . . ?
C2 C1 Fe1 58.22(9) . . ?
C5 C1 Fe1 63.56(9) . . ?
C3 C2 C1 108.81(15) . . ?
C3 C2 C6 128.34(15) . . ?
C1 C2 C6 120.27(15) . . ?
C3 C2 Fe1 68.18(9) . . ?
C1 C2 Fe1 84.70(10) . . ?
C6 C2 Fe1 128.41(13) . . ?
C4 C3 C2 107.43(14) . . ?
C4 C3 C13 124.80(15) . . ?
C2 C3 C13 125.55(15) . . ?
C4 C3 Fe1 75.98(10) . . ?
C2 C3 Fe1 70.72(10) . . ?
C13 C3 Fe1 132.17(12) . . ?
N1 C4 C3 127.52(16) . . ?
N1 C4 C5 123.90(15) . . ?
C3 C4 C5 108.57(15) . . ?
N1 C4 Fe1 129.05(12) . . ?
C3 C4 Fe1 64.50(9) . . ?
C5 C4 Fe1 71.68(10) . . ?
N2 C5 C4 126.38(16) . . ?
N2 C5 C1 125.66(15) . . ?
C4 C5 C1 106.61(14) . . ?
N2 C5 Fe1 126.44(12) . . ?
C4 C5 Fe1 70.06(9) . . ?
C1 C5 Fe1 79.23(10) . . ?
C7 C6 C11 118.38(17) . . ?
C7 C6 C2 121.66(16) . . ?
C11 C6 C2 119.81(16) . . ?
C8 C7 C6 120.70(17) . . ?
C9 C8 C7 120.16(18) . . ?
C8 C9 C10 120.21(17) . . ?
C8 C9 C12 120.19(18) . . ?
C10 C9 C12 119.60(18) . . ?
C11 C10 C9 119.45(18) . . ?
C10 C11 C6 121.10(18) . . ?
F4 C12 F5 113.8(7) . . ?
F2 C12 F3 107.1(3) . . ?
F4 C12 F6 105.8(7) . . ?
F5 C12 F6 103.1(7) . . ?
F2 C12 F1 104.3(2) . . ?
F3 C12 F1 105.6(3) . . ?
F4 C12 C9 110.7(4) . . ?
F5 C12 C9 113.2(5) . . ?
F2 C12 C9 113.3(2) . . ?
F3 C12 C9 113.87(19) . . ?
F6 C12 C9 109.6(4) . . ?
F1 C12 C9 111.9(2) . . ?
C14 C13 C18 119.01(16) . . ?
C14 C13 C3 122.69(16) . . ?
C18 C13 C3 118.29(15) . . ?
C15 C14 C13 120.57(18) . . ?
C16 C15 C14 119.77(19) . . ?
C15 C16 C17 120.51(18) . . ?
C15 C16 C19 118.3(2) . . ?
C17 C16 C19 121.2(2) . . ?
C16 C17 C18 119.88(18) . . ?
C17 C18 C13 120.25(17) . . ?
F8 C19 F9 106.8(3) . . ?
F8 C19 F7 105.8(3) . . ?
F9 C19 F7 106.4(3) . . ?
F8 C19 C16 112.2(2) . . ?
F9 C19 C16 112.3(2) . . ?
F7 C19 C16 112.9(2) . . ?
N1 C20 C21 109.44(17) . . ?
C20 C21 C22 110.62(18) . . ?
C21 C22 C23 110.22(18) . . ?
C24 C23 C22 111.2(2) . . ?
N1 C24 C23 110.64(17) . . ?
N2 C25 C26 111.60(17) . . ?
C25 C26 C27 110.51(19) . . ?
C26 C27 C28 109.20(17) . . ?
C29 C28 C27 111.71(18) . . ?
N2 C29 C28 111.47(17) . . ?
O2 C30 Fe1 176.9(2) . . ?
O3 C31 Fe1 176.46(19) . . ?
O4 C32 Fe1 179.5(2) . . ?
C30A Fe1A C31A 93.24(11) . . ?
C30A Fe1A C32A 91.81(11) . . ?
C31A Fe1A C32A 98.68(10) . . ?
C30A Fe1A C3A 101.34(9) . . ?
C31A Fe1A C3A 145.51(9) . . ?
C32A Fe1A C3A 111.76(8) . . ?
C30A Fe1A C2A 98.34(10) . . ?
C31A Fe1A C2A 106.25(9) . . ?
C32A Fe1A C2A 152.38(8) . . ?
C3A Fe1A C2A 41.09(7) . . ?
C30A Fe1A C4A 135.94(9) . . ?
C31A Fe1A C4A 130.19(9) . . ?
C32A Fe1A C4A 88.78(8) . . ?
C3A Fe1A C4A 39.53(7) . . ?
C2A Fe1A C4A 66.13(7) . . ?
C30A Fe1A C5A 164.30(9) . . ?
C31A Fe1A C5A 92.31(9) . . ?
C32A Fe1A C5A 101.85(8) . . ?
C3A Fe1A C5A 66.53(7) . . ?
C2A Fe1A C5A 65.99(7) . . ?
C4A Fe1A C5A 38.34(7) . . ?
C30A Fe1A C1A 129.25(10) . . ?
C31A Fe1A C1A 83.57(9) . . ?
C32A Fe1A C1A 138.84(8) . . ?
C3A Fe1A C1A 62.97(7) . . ?
C2A Fe1A C1A 36.96(7) . . ?
C4A Fe1A C1A 60.97(7) . . ?
C5A Fe1A C1A 37.14(6) . . ?
C4A N1A C20A 121.11(16) . . ?
C4A N1A C24A 117.38(17) . . ?
C20A N1A C24A 114.34(17) . . ?
C5A N2A C25A 114.57(15) . . ?
C5A N2A C29A 116.16(16) . . ?
C25A N2A C29A 110.06(15) . . ?
O1A C1A C2A 126.29(18) . . ?
O1A C1A C5A 129.71(17) . . ?
C2A C1A C5A 103.85(15) . . ?
O1A C1A Fe1A 139.31(16) . . ?
C2A C1A Fe1A 57.92(10) . . ?
C5A C1A Fe1A 63.16(10) . . ?
C3A C2A C6A 128.06(16) . . ?
C3A C2A C1A 108.43(15) . . ?
C6A C2A C1A 120.10(17) . . ?
C3A C2A Fe1A 68.62(10) . . ?
C6A C2A Fe1A 129.62(14) . . ?
C1A C2A Fe1A 85.12(11) . . ?
C4A C3A C2A 107.57(15) . . ?
C4A C3A C13A 126.35(16) . . ?
C2A C3A C13A 123.94(16) . . ?
C4A C3A Fe1A 75.68(10) . . ?
C2A C3A Fe1A 70.29(10) . . ?
C13A C3A Fe1A 132.51(13) . . ?
N1A C4A C3A 127.50(17) . . ?
N1A C4A C5A 124.26(16) . . ?
C3A C4A C5A 108.24(15) . . ?
N1A C4A Fe1A 128.61(13) . . ?
C3A C4A Fe1A 64.80(10) . . ?
C5A C4A Fe1A 71.39(10) . . ?
N2A C5A C4A 126.27(16) . . ?
N2A C5A C1A 125.64(16) . . ?
C4A C5A C1A 106.59(15) . . ?
N2A C5A Fe1A 126.37(13) . . ?
C4A C5A Fe1A 70.27(10) . . ?
C1A C5A Fe1A 79.70(11) . . ?
C7A C6A C11A 118.28(17) . . ?
C7A C6A C2A 121.82(17) . . ?
C11A C6A C2A 119.73(17) . . ?
C8A C7A C6A 120.73(18) . . ?
C9A C8A C7A 120.19(18) . . ?
C8A C9A C10A 120.30(19) . . ?
C8A C9A C12A 119.37(19) . . ?
C10A C9A C12A 120.3(2) . . ?
C11A C10A C9A 119.4(2) . . ?
C10A C11A C6A 121.05(19) . . ?
F5A C12A F4A 111.5(5) . . ?
F3A C12A F2A 111.7(4) . . ?
F5A C12A F6A 106.5(4) . . ?
F4A C12A F6A 100.9(4) . . ?
F3A C12A F1A 106.7(4) . . ?
F2A C12A F1A 97.6(4) . . ?
F3A C12A C9A 116.3(3) . . ?
F5A C12A C9A 114.6(3) . . ?
F4A C12A C9A 111.9(3) . . ?
F2A C12A C9A 111.9(3) . . ?
F6A C12A C9A 110.3(3) . . ?
F1A C12A C9A 110.9(3) . . ?
C14A C13A C18A 118.70(18) . . ?
C14A C13A C3A 122.41(18) . . ?
C18A C13A C3A 118.56(17) . . ?
C13A C14A C15A 120.9(2) . . ?
C16A C15A C14A 119.7(2) . . ?
C15A C16A C17A 120.3(2) . . ?
C15A C16A C19A 118.6(2) . . ?
C17A C16A C19A 121.2(2) . . ?
C16A C17A C18A 119.9(2) . . ?
C17A C18A C13A 120.56(19) . . ?
F7A C19A F8A 106.8(3) . . ?
F7A C19A F9A 107.4(3) . . ?
F8A C19A F9A 105.4(3) . . ?
F7A C19A C16A 113.0(3) . . ?
F8A C19A C16A 111.6(3) . . ?
F9A C19A C16A 112.2(3) . . ?
N1A C20A C21A 109.53(18) . . ?
C22A C21A C20A 110.7(2) . . ?
C21A C22A C23A 110.1(2) . . ?
C22A C23A C24A 111.9(2) . . ?
N1A C24A C23A 110.80(19) . . ?
N2A C25A C26A 111.78(17) . . ?
C25A C26A C27A 110.10(18) . . ?
C26A C27A C28A 108.86(18) . . ?
C29A C28A C27A 111.78(18) . . ?
N2A C29A C28A 111.42(18) . . ?
O2A C30A Fe1A 176.1(2) . . ?
O3A C31A Fe1A 177.3(2) . . ?
O4A C32A Fe1A 178.7(2) . . ?
C99 C94 C95 110.2(4) . . ?
C96 C95 C94 112.9(4) . . ?
C97 C96 C95 110.8(5) . . ?
C96 C97 C98 110.5(5) . . ?
C99 C98 C97 112.8(4) . . ?
C98 C99 C94 111.1(4) . . ?
C95A C94A C99A 115.0(7) . . ?
C94A C95A C96A 115.4(6) . . ?
C97A C96A C95A 113.5(5) . . ?
C98A C97A C96A 116.2(6) . . ?
C97A C98A C99A 109.9(6) . . ?
C94A C99A C98A 114.3(6) . . ?
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 C30 1.795(2) . ?
Fe1 C31 1.803(2) . ?
Fe1 C32 1.804(2) . ?
Fe1 C3 2.0503(17) . ?
Fe1 C2 2.0847(17) . ?
Fe1 C4 2.2039(17) . ?
Fe1 C5 2.2255(18) . ?
Fe1 C1 2.4418(18) . ?
F7 C19 1.334(3) . ?
F8 C19 1.325(4) . ?
F9 C19 1.328(4) . ?
O1 C1 1.229(2) . ?
O2 C30 1.142(3) . ?
O3 C31 1.143(3) . ?
O4 C32 1.145(2) . ?
N1 C4 1.385(2) . ?
N1 C20 1.468(2) . ?
N1 C24 1.478(2) . ?
N2 C5 1.389(2) . ?
N2 C25 1.474(2) . ?
N2 C29 1.478(3) . ?
C1 C2 1.478(3) . ?
C1 C5 1.503(2) . ?
C2 C3 1.452(2) . ?
C2 C6 1.479(2) . ?
C3 C4 1.445(2) . ?
C3 C13 1.487(2) . ?
C4 C5 1.452(2) . ?
C6 C7 1.400(3) . ?
C6 C11 1.407(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.400(3) . ?
C9 C12 1.497(3) . ?
C10 C11 1.389(3) . ?
C12 F4 1.272(9) . ?
C12 F5 1.298(10) . ?
C12 F2 1.322(3) . ?
C12 F3 1.329(3) . ?
C12 F6 1.349(9) . ?
C12 F1 1.351(3) . ?
C13 C14 1.397(3) . ?
C13 C18 1.403(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.389(3) . ?
C16 C19 1.501(3) . ?
C17 C18 1.396(3) . ?
C20 C21 1.526(3) . ?
C21 C22 1.528(3) . ?
C22 C23 1.531(4) . ?
C23 C24 1.526(3) . ?
C25 C26 1.521(3) . ?
C26 C27 1.526(3) . ?
C27 C28 1.534(3) . ?
C28 C29 1.516(3) . ?
Fe1A C30A 1.798(2) . ?
Fe1A C31A 1.803(2) . ?
Fe1A C32A 1.805(2) . ?
Fe1A C3A 2.0591(17) . ?
Fe1A C2A 2.0819(18) . ?
Fe1A C4A 2.2051(18) . ?
Fe1A C5A 2.2201(18) . ?
Fe1A C1A 2.448(2) . ?
F7A C19A 1.338(4) . ?
F8A C19A 1.340(4) . ?
F9A C19A 1.344(5) . ?
O1A C1A 1.235(2) . ?
O2A C30A 1.141(3) . ?
O3A C31A 1.144(3) . ?
O4A C32A 1.143(3) . ?
N1A C4A 1.380(2) . ?
N1A C20A 1.463(3) . ?
N1A C24A 1.473(3) . ?
N2A C5A 1.392(2) . ?
N2A C25A 1.478(3) . ?
N2A C29A 1.479(3) . ?
C1A C2A 1.477(3) . ?
C1A C5A 1.502(3) . ?
C2A C3A 1.453(3) . ?
C2A C6A 1.477(3) . ?
C3A C4A 1.448(2) . ?
C3A C13A 1.490(2) . ?
C4A C5A 1.453(3) . ?
C6A C7A 1.402(3) . ?
C6A C11A 1.404(3) . ?
C7A C8A 1.393(3) . ?
C8A C9A 1.382(3) . ?
C9A C10A 1.396(3) . ?
C9A C12A 1.502(3) . ?
C10A C11A 1.394(3) . ?
C12A F3A 1.250(5) . ?
C12A F5A 1.264(5) . ?
C12A F4A 1.299(5) . ?
C12A F2A 1.352(4) . ?
C12A F6A 1.387(5) . ?
C12A F1A 1.391(6) . ?
C13A C14A 1.394(3) . ?
C13A C18A 1.399(3) . ?
C14A C15A 1.394(3) . ?
C15A C16A 1.384(4) . ?
C16A C17A 1.390(3) . ?
C16A C19A 1.501(3) . ?
C17A C18A 1.392(3) . ?
C20A C21A 1.531(3) . ?
C21A C22A 1.522(4) . ?
C22A C23A 1.527(4) . ?
C23A C24A 1.528(3) . ?
C25A C26A 1.521(3) . ?
C26A C27A 1.529(3) . ?
C27A C28A 1.530(3) . ?
C28A C29A 1.529(3) . ?
C94 C99 1.526(5) . ?
C94 C95 1.534(7) . ?
C95 C96 1.519(8) . ?
C96 C97 1.508(7) . ?
C97 C98 1.522(8) . ?
C98 C99 1.515(6) . ?
C94A C95A 1.374(9) . ?
C94A C99A 1.495(11) . ?
C95A C96A 1.472(8) . ?
C96A C97A 1.459(8) . ?
C97A C98A 1.444(9) . ?
C98A C99A 1.630(11) . ?
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 164.96(19) . . . . ?
C5 C1 C2 C3 -18.59(19) . . . . ?
Fe1 C1 C2 C3 -64.79(11) . . . . ?
O1 C1 C2 C6 1.7(3) . . . . ?
C5 C1 C2 C6 178.15(15) . . . . ?
Fe1 C1 C2 C6 131.94(17) . . . . ?
O1 C1 C2 Fe1 -130.2(2) . . . . ?
C5 C1 C2 Fe1 46.20(12) . . . . ?
C1 C2 C3 C4 8.29(19) . . . . ?
C6 C2 C3 C4 169.80(17) . . . . ?
Fe1 C2 C3 C4 -67.74(12) . . . . ?
C1 C2 C3 C13 -155.35(16) . . . . ?
C6 C2 C3 C13 6.2(3) . . . . ?
Fe1 C2 C3 C13 128.62(17) . . . . ?
C1 C2 C3 Fe1 76.03(12) . . . . ?
C6 C2 C3 Fe1 -122.46(18) . . . . ?
C20 N1 C4 C3 -19.7(3) . . . . ?
C24 N1 C4 C3 126.05(19) . . . . ?
C20 N1 C4 C5 159.29(17) . . . . ?
C24 N1 C4 C5 -55.0(2) . . . . ?
C20 N1 C4 Fe1 66.0(2) . . . . ?
C24 N1 C4 Fe1 -148.30(14) . . . . ?
C2 C3 C4 N1 -174.87(17) . . . . ?
C13 C3 C4 N1 -11.1(3) . . . . ?
Fe1 C3 C4 N1 120.92(18) . . . . ?
C2 C3 C4 C5 6.06(19) . . . . ?
C13 C3 C4 C5 169.85(16) . . . . ?
Fe1 C3 C4 C5 -58.16(12) . . . . ?
C2 C3 C4 Fe1 64.21(11) . . . . ?
C13 C3 C4 Fe1 -131.99(17) . . . . ?
C25 N2 C5 C4 -46.2(2) . . . . ?
C29 N2 C5 C4 -177.65(17) . . . . ?
C25 N2 C5 C1 148.90(18) . . . . ?
C29 N2 C5 C1 17.5(3) . . . . ?
C25 N2 C5 Fe1 44.8(2) . . . . ?
C29 N2 C5 Fe1 -86.65(19) . . . . ?
N1 C4 C5 N2 -4.1(3) . . . . ?
C3 C4 C5 N2 175.04(16) . . . . ?
Fe1 C4 C5 N2 121.16(18) . . . . ?
N1 C4 C5 C1 163.16(16) . . . . ?
C3 C4 C5 C1 -17.72(19) . . . . ?
Fe1 C4 C5 C1 -71.60(12) . . . . ?
N1 C4 C5 Fe1 -125.24(17) . . . . ?
C3 C4 C5 Fe1 53.87(11) . . . . ?
O1 C1 C5 N2 5.6(3) . . . . ?
C2 C1 C5 N2 -170.68(17) . . . . ?
Fe1 C1 C5 N2 -127.41(18) . . . . ?
O1 C1 C5 C4 -161.7(2) . . . . ?
C2 C1 C5 C4 21.97(18) . . . . ?
Fe1 C1 C5 C4 65.23(11) . . . . ?
O1 C1 C5 Fe1 133.1(2) . . . . ?
C2 C1 C5 Fe1 -43.26(12) . . . . ?
C3 C2 C6 C7 -32.8(3) . . . . ?
C1 C2 C6 C7 126.8(2) . . . . ?
Fe1 C2 C6 C7 -124.12(18) . . . . ?
C3 C2 C6 C11 151.60(19) . . . . ?
C1 C2 C6 C11 -48.7(3) . . . . ?
Fe1 C2 C6 C11 60.3(2) . . . . ?
C11 C6 C7 C8 -0.5(3) . . . . ?
C2 C6 C7 C8 -176.08(19) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C9 C12 179.1(2) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C12 C9 C10 C11 -179.5(2) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C7 C6 C11 C10 0.1(3) . . . . ?
C2 C6 C11 C10 175.79(19) . . . . ?
C8 C9 C12 F4 -48.0(6) . . . . ?
C10 C9 C12 F4 131.9(6) . . . . ?
C8 C9 C12 F5 -177.2(6) . . . . ?
C10 C9 C12 F5 2.7(7) . . . . ?
C8 C9 C12 F2 124.8(3) . . . . ?
C10 C9 C12 F2 -55.3(3) . . . . ?
C8 C9 C12 F3 2.0(3) . . . . ?
C10 C9 C12 F3 -178.0(3) . . . . ?
C8 C9 C12 F6 68.3(6) . . . . ?
C10 C9 C12 F6 -111.7(6) . . . . ?
C8 C9 C12 F1 -117.6(3) . . . . ?
C10 C9 C12 F1 62.4(3) . . . . ?
C4 C3 C13 C14 115.9(2) . . . . ?
C2 C3 C13 C14 -83.2(2) . . . . ?
Fe1 C3 C13 C14 12.5(3) . . . . ?
C4 C3 C13 C18 -64.8(2) . . . . ?
C2 C3 C13 C18 96.1(2) . . . . ?
Fe1 C3 C13 C18 -168.20(14) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
C3 C13 C14 C15 179.0(2) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C19 178.9(2) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C19 C16 C17 C18 -178.2(2) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C14 C13 C18 C17 0.9(3) . . . . ?
C3 C13 C18 C17 -178.39(18) . . . . ?
C15 C16 C19 F8 64.3(4) . . . . ?
C17 C16 C19 F8 -117.4(3) . . . . ?
C15 C16 C19 F9 -56.0(4) . . . . ?
C17 C16 C19 F9 122.3(3) . . . . ?
C15 C16 C19 F7 -176.2(3) . . . . ?
C17 C16 C19 F7 2.1(4) . . . . ?
C4 N1 C20 C21 -154.95(17) . . . . ?
C24 N1 C20 C21 58.5(2) . . . . ?
N1 C20 C21 C22 -57.5(2) . . . . ?
C20 C21 C22 C23 56.2(3) . . . . ?
C21 C22 C23 C24 -53.9(3) . . . . ?
C4 N1 C24 C23 155.33(18) . . . . ?
C20 N1 C24 C23 -56.6(2) . . . . ?
C22 C23 C24 N1 53.2(3) . . . . ?
C5 N2 C25 C26 165.56(17) . . . . ?
C29 N2 C25 C26 -59.8(2) . . . . ?
N2 C25 C26 C27 58.6(2) . . . . ?
C25 C26 C27 C28 -54.1(3) . . . . ?
C26 C27 C28 C29 53.4(3) . . . . ?
C5 N2 C29 C28 -167.63(17) . . . . ?
C25 N2 C29 C28 58.4(2) . . . . ?
C27 C28 C29 N2 -56.2(2) . . . . ?
O1A C1A C2A C3A 163.9(2) . . . . ?
C5A C1A C2A C3A -20.23(19) . . . . ?
Fe1A C1A C2A C3A -65.53(12) . . . . ?
O1A C1A C2A C6A 3.1(3) . . . . ?
C5A C1A C2A C6A 178.96(16) . . . . ?
Fe1A C1A C2A C6A 133.66(18) . . . . ?
O1A C1A C2A Fe1A -130.5(2) . . . . ?
C5A C1A C2A Fe1A 45.31(13) . . . . ?
C6A C2A C3A C4A 168.62(18) . . . . ?
C1A C2A C3A C4A 9.8(2) . . . . ?
Fe1A C2A C3A C4A -67.10(12) . . . . ?
C6A C2A C3A C13A 4.3(3) . . . . ?
C1A C2A C3A C13A -154.49(17) . . . . ?
Fe1A C2A C3A C13A 128.62(18) . . . . ?
C6A C2A C3A Fe1A -124.3(2) . . . . ?
C1A C2A C3A Fe1A 76.89(13) . . . . ?
C20A N1A C4A C3A -20.9(3) . . . . ?
C24A N1A C4A C3A 127.8(2) . . . . ?
C20A N1A C4A C5A 157.70(19) . . . . ?
C24A N1A C4A C5A -53.6(3) . . . . ?
C20A N1A C4A Fe1A 64.8(2) . . . . ?
C24A N1A C4A Fe1A -146.45(15) . . . . ?
C2A C3A C4A N1A -175.94(18) . . . . ?
C13A C3A C4A N1A -12.1(3) . . . . ?
Fe1A C3A C4A N1A 120.54(19) . . . . ?
C2A C3A C4A C5A 5.3(2) . . . . ?
C13A C3A C4A C5A 169.08(17) . . . . ?
Fe1A C3A C4A C5A -58.24(13) . . . . ?
C2A C3A C4A Fe1A 63.52(12) . . . . ?
C13A C3A C4A Fe1A -132.69(19) . . . . ?
C25A N2A C5A C4A -48.6(3) . . . . ?
C29A N2A C5A C4A -178.72(18) . . . . ?
C25A N2A C5A C1A 147.33(18) . . . . ?
C29A N2A C5A C1A 17.2(3) . . . . ?
C25A N2A C5A Fe1A 42.6(2) . . . . ?
C29A N2A C5A Fe1A -87.6(2) . . . . ?
N1A C4A C5A N2A -3.4(3) . . . . ?
C3A C4A C5A N2A 175.47(17) . . . . ?
Fe1A C4A C5A N2A 121.21(18) . . . . ?
N1A C4A C5A C1A 163.20(18) . . . . ?
C3A C4A C5A C1A -18.0(2) . . . . ?
Fe1A C4A C5A C1A -72.24(13) . . . . ?
N1A C4A C5A Fe1A -124.57(18) . . . . ?
C3A C4A C5A Fe1A 54.26(12) . . . . ?
O1A C1A C5A N2A 5.5(3) . . . . ?
C2A C1A C5A N2A -170.14(17) . . . . ?
Fe1A C1A C5A N2A -127.68(19) . . . . ?
O1A C1A C5A C4A -161.2(2) . . . . ?
C2A C1A C5A C4A 23.20(19) . . . . ?
Fe1A C1A C5A C4A 65.66(12) . . . . ?
O1A C1A C5A Fe1A 133.2(2) . . . . ?
C2A C1A C5A Fe1A -42.46(12) . . . . ?
C3A C2A C6A C7A -35.1(3) . . . . ?
C1A C2A C6A C7A 121.6(2) . . . . ?
Fe1A C2A C6A C7A -127.79(19) . . . . ?
C3A C2A C6A C11A 149.7(2) . . . . ?
C1A C2A C6A C11A -53.6(3) . . . . ?
Fe1A C2A C6A C11A 57.0(3) . . . . ?
C11A C6A C7A C8A -1.1(3) . . . . ?
C2A C6A C7A C8A -176.4(2) . . . . ?
C6A C7A C8A C9A 0.3(4) . . . . ?
C7A C8A C9A C10A 1.4(4) . . . . ?
C7A C8A C9A C12A 179.1(2) . . . . ?
C8A C9A C10A C11A -2.2(4) . . . . ?
C12A C9A C10A C11A -179.9(3) . . . . ?
C9A C10A C11A C6A 1.4(4) . . . . ?
C7A C6A C11A C10A 0.2(4) . . . . ?
C2A C6A C11A C10A 175.6(2) . . . . ?
C8A C9A C12A F3A 15.7(5) . . . . ?
C10A C9A C12A F3A -166.5(5) . . . . ?
C8A C9A C12A F5A -175.2(4) . . . . ?
C10A C9A C12A F5A 2.5(5) . . . . ?
C8A C9A C12A F4A -47.0(5) . . . . ?
C10A C9A C12A F4A 130.8(4) . . . . ?
C8A C9A C12A F2A 145.7(3) . . . . ?
C10A C9A C12A F2A -36.5(4) . . . . ?
C8A C9A C12A F6A 64.6(4) . . . . ?
C10A C9A C12A F6A -117.7(4) . . . . ?
C8A C9A C12A F1A -106.4(4) . . . . ?
C10A C9A C12A F1A 71.3(4) . . . . ?
C4A C3A C13A C14A 129.6(2) . . . . ?
C2A C3A C13A C14A -69.1(3) . . . . ?
Fe1A C3A C13A C14A 24.7(3) . . . . ?
C4A C3A C13A C18A -57.0(3) . . . . ?
C2A C3A C13A C18A 104.3(2) . . . . ?
Fe1A C3A C13A C18A -161.98(15) . . . . ?
C18A C13A C14A C15A 0.3(4) . . . . ?
C3A C13A C14A C15A 173.6(3) . . . . ?
C13A C14A C15A C16A 0.4(5) . . . . ?
C14A C15A C16A C17A -0.7(5) . . . . ?
C14A C15A C16A C19A 178.9(3) . . . . ?
C15A C16A C17A C18A 0.4(4) . . . . ?
C19A C16A C17A C18A -179.2(3) . . . . ?
C16A C17A C18A C13A 0.2(3) . . . . ?
C14A C13A C18A C17A -0.6(3) . . . . ?
C3A C13A C18A C17A -174.18(19) . . . . ?
C15A C16A C19A F7A 165.0(3) . . . . ?
C17A C16A C19A F7A -15.3(5) . . . . ?
C15A C16A C19A F8A 44.6(4) . . . . ?
C17A C16A C19A F8A -135.7(3) . . . . ?
C15A C16A C19A F9A -73.4(4) . . . . ?
C17A C16A C19A F9A 106.3(3) . . . . ?
C4A N1A C20A C21A -152.40(19) . . . . ?
C24A N1A C20A C21A 58.0(2) . . . . ?
N1A C20A C21A C22A -57.6(3) . . . . ?
C20A C21A C22A C23A 56.0(3) . . . . ?
C21A C22A C23A C24A -53.3(3) . . . . ?
C4A N1A C24A C23A 153.91(19) . . . . ?
C20A N1A C24A C23A -55.3(3) . . . . ?
C22A C23A C24A N1A 51.9(3) . . . . ?
C5A N2A C25A C26A 167.48(17) . . . . ?
C29A N2A C25A C26A -59.4(2) . . . . ?
N2A C25A C26A C27A 59.3(2) . . . . ?
C25A C26A C27A C28A -55.5(3) . . . . ?
C26A C27A C28A C29A 54.4(3) . . . . ?
C5A N2A C29A C28A -170.68(17) . . . . ?
C25A N2A C29A C28A 57.1(2) . . . . ?
C27A C28A C29A N2A -55.9(3) . . . . ?
C99 C94 C95 C96 54.2(5) . . . . ?
C94 C95 C96 C97 -55.7(6) . . . . ?
C95 C96 C97 C98 55.2(6) . . . . ?
C96 C97 C98 C99 -56.2(6) . . . . ?
C97 C98 C99 C94 55.4(5) . . . . ?
C95 C94 C99 C98 -53.0(5) . . . . ?
C99A C94A C95A C96A 48.3(9) . . . . ?
C94A C95A C96A C97A -52.6(8) . . . . ?
C95A C96A C97A C98A 52.0(8) . . . . ?
C96A C97A C98A C99A -44.5(9) . . . . ?
C95A C94A C99A C98A -41.6(10) . . . . ?
C97A C98A C99A C94A 38.8(10) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.5910 -9.1145 -26.3653 0.0262 0.9979 -0.0589
-10.4649 0.2292 -16.9697 0.0076 0.3356 -0.9420
-14.1059 4.7600 -5.3356 -0.0047 -0.1304 -0.9915
-14.2588 8.8667 10.5852 -0.0184 -0.6627 -0.7487
-0.1581 6.9678 27.1855 -0.0233 -0.9067 0.4212
-0.1164 -19.5998 18.9039 0.9929 -0.0262 0.1163
-13.3002 -2.1681 -3.2485 0.2875 -0.0064 -0.9578
1.4285 19.3836 -18.1676 -0.9995 0.0263 -0.0191
11.5047 -11.1685 15.4219 0.4111 -0.0119 0.9115
-5.1014 18.5678 -20.0029 -0.8709 0.0235 -0.4909
5.5496 -16.4905 -16.0621 0.4304 0.9021 0.0298
10.4505 2.8822 14.3107 -0.1614 -0.3410 0.9261
6.1892 8.6657 17.6123 -0.2949 -0.6202 0.7269
2.2152 12.4239 18.5439 -0.3726 -0.7823 0.4992
0.1356 13.9280 18.4241 -0.3999 -0.8393 0.3682
-2.8252 15.5568 17.5804 -0.4243 -0.8897 0.1685
-8.5912 16.7439 13.3312 -0.4148 -0.8685 -0.2713
11.6835 3.4678 -22.9844 -0.5657 0.6634 0.4899
4.3544 6.3449 -32.0670 -0.6455 0.7557 -0.1109
2.7246 19.0771 0.3456 -0.8310 -0.4507 0.3260
11.3329 6.0423 6.7332 -0.3799 -0.2051 0.9020
0.4437 20.5511 -1.2038 -0.8675 -0.4707 0.1611
-2.3761 21.5470 -3.0597 -0.8778 -0.4766 -0.0479
