#------------------------------------------------------------------------------
#$Date: 2024-09-06 01:48:15 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572062.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_1572062
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         'C35 H41 Fe N3 O3, 0.705(C7 H8), 0.295(C6 H14)'
_chemical_formula_sum            'C41.71 H50.77 Fe N3 O3'
_chemical_formula_weight         697.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 113.551(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1925(5)
_cell_length_b                   28.2554(8)
_cell_length_c                   12.9763(6)
_cell_measurement_reflns_used    36595
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.9520
_cell_measurement_theta_min      2.1060
_cell_volume                     3761.9(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            133590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.577
_diffrn_reflns_theta_min         2.112
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.516
_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            orange
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         13691
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0675
_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)+(0.0466P)²+4.2590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10581
_reflns_number_total             13691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00372a3.cif
_cod_data_source_block           lk43db
_cod_depositor_comments
'Adding full bibliography for 1572060--1572070.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572062
_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   0.905
_shelx_estimated_absorpt_t_max   0.978
_oxdiff_exptl_absorpt_empirical_full_min 0.839
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36174(3) 0.36542(2) 0.31199(2) 0.01937(7) Uani 1 1 d . . . . .
O1 O 0.61798(15) 0.40762(5) 0.53132(13) 0.0263(3) Uani 1 1 d . . . . .
O2 O 0.31054(17) 0.33820(6) 0.08044(13) 0.0332(3) Uani 1 1 d . . . . .
O3 O 0.08047(16) 0.37964(6) 0.24091(16) 0.0360(4) Uani 1 1 d . . . . .
N1 N 0.67269(16) 0.35096(6) 0.35669(15) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.49123(15) 0.26603(5) 0.30117(14) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.40178(18) 0.43241(6) 0.31179(16) 0.0258(3) Uani 1 1 d . . . . .
C1 C 0.55416(19) 0.37271(6) 0.48110(16) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.57198(18) 0.34457(6) 0.39162(16) 0.0196(3) Uani 1 1 d . . . . .
C3 C 0.48652(17) 0.30379(6) 0.36769(15) 0.0174(3) Uani 1 1 d . . . . .
C4 C 0.40019(18) 0.31027(6) 0.42457(16) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.43449(19) 0.35432(6) 0.48629(17) 0.0202(3) Uani 1 1 d . . . . .
C6 C 0.6473(2) 0.34679(7) 0.23762(18) 0.0258(4) Uani 1 1 d . . . . .
H6A H 0.571297 0.325814 0.200349 0.031 Uiso 1 1 calc R U . . .
H6B H 0.723644 0.332186 0.229789 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6201(2) 0.39534(8) 0.1793(2) 0.0309(5) Uani 1 1 d . . . . .
H7A H 0.607872 0.391626 0.099893 0.037 Uiso 1 1 calc R U . . .
H7B H 0.538836 0.408693 0.180513 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7336(3) 0.42922(9) 0.2392(2) 0.0380(5) Uani 1 1 d . . . . .
H8A H 0.812371 0.417883 0.229767 0.046 Uiso 1 1 calc R U . . .
H8B H 0.711825 0.461066 0.204930 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7615(2) 0.43226(8) 0.3639(2) 0.0331(5) Uani 1 1 d . . . . .
H9A H 0.687617 0.447967 0.373568 0.040 Uiso 1 1 calc R U . . .
H9B H 0.840590 0.451619 0.402666 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7817(2) 0.38302(7) 0.4164(2) 0.0264(4) Uani 1 1 d . . . . .
H10A H 0.862931 0.369305 0.416112 0.032 Uiso 1 1 calc R U . . .
H10B H 0.792304 0.385799 0.495688 0.032 Uiso 1 1 calc R U . . .
C11 C 0.37803(18) 0.23481(7) 0.25168(17) 0.0215(4) Uani 1 1 d . . . . .
H11A H 0.296935 0.253243 0.233623 0.026 Uiso 1 1 calc R U . . .
H11B H 0.381284 0.209836 0.306242 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3779(2) 0.21219(7) 0.14488(18) 0.0255(4) Uani 1 1 d . . . . .
H12A H 0.367143 0.237077 0.088137 0.031 Uiso 1 1 calc R U . . .
H12B H 0.303493 0.190054 0.113478 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5049(2) 0.18547(7) 0.1695(2) 0.0280(4) Uani 1 1 d . . . . .
H13A H 0.505809 0.173084 0.098491 0.034 Uiso 1 1 calc R U . . .
H13B H 0.510809 0.158248 0.219372 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6221(2) 0.21812(7) 0.22612(19) 0.0261(4) Uani 1 1 d . . . . .
H14A H 0.703525 0.199542 0.248050 0.031 Uiso 1 1 calc R U . . .
H14B H 0.622806 0.242770 0.172162 0.031 Uiso 1 1 calc R U . . .
C15 C 0.61696(19) 0.24158(7) 0.32978(18) 0.0230(4) Uani 1 1 d . . . . .
H15A H 0.628290 0.217326 0.388003 0.028 Uiso 1 1 calc R U . . .
H15B H 0.689107 0.264673 0.360841 0.028 Uiso 1 1 calc R U . . .
C16 C 0.31912(18) 0.27322(6) 0.44818(16) 0.0189(3) Uani 1 1 d . . . . .
C17 C 0.37947(19) 0.23398(7) 0.51566(17) 0.0216(4) Uani 1 1 d . . . . .
C18 C 0.3013(2) 0.20168(7) 0.54186(17) 0.0249(4) Uani 1 1 d . . . . .
H18 H 0.340831 0.175179 0.587919 0.030 Uiso 1 1 calc R U . . .
C19 C 0.1671(2) 0.20739(8) 0.50215(18) 0.0257(4) Uani 1 1 d . . . . .
H19 H 0.116457 0.184724 0.521049 0.031 Uiso 1 1 calc R U . . .
C20 C 0.10591(19) 0.24591(7) 0.43506(17) 0.0233(4) Uani 1 1 d . . . . .
C21 C 0.18409(19) 0.27852(7) 0.41049(17) 0.0211(3) Uani 1 1 d . . . . .
H21 H 0.144074 0.305444 0.366355 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5241(2) 0.22454(8) 0.56099(19) 0.0277(4) Uani 1 1 d . . . . .
H22A H 0.540574 0.196875 0.523025 0.042 Uiso 1 1 calc R U . . .
H22B H 0.556901 0.218431 0.641966 0.042 Uiso 1 1 calc R U . . .
H22C H 0.568692 0.252175 0.547420 0.042 Uiso 1 1 calc R U . . .
C23 C -0.0397(2) 0.25169(9) 0.3882(2) 0.0333(5) Uani 1 1 d . . . . .
H23A H -0.075898 0.246222 0.306863 0.050 Uiso 1 1 calc R U . . .
H23B H -0.061231 0.283849 0.403365 0.050 Uiso 1 1 calc R U . . .
H23C H -0.076870 0.228763 0.423847 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3887(2) 0.37005(7) 0.57419(18) 0.0231(4) Uani 1 1 d . . . . .
C25 C 0.4669(2) 0.36099(7) 0.68763(19) 0.0271(4) Uani 1 1 d . . . . .
C26 C 0.4225(3) 0.37620(8) 0.7685(2) 0.0328(5) Uani 1 1 d . . . . .
H26 H 0.473865 0.369751 0.845512 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3062(2) 0.40034(8) 0.7402(2) 0.0330(5) Uani 1 1 d . . . . .
H27 H 0.278862 0.410131 0.797459 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2295(2) 0.41027(8) 0.6288(2) 0.0308(5) Uani 1 1 d . . . . .
C29 C 0.2723(2) 0.39480(7) 0.5470(2) 0.0262(4) Uani 1 1 d . . . . .
H29 H 0.220320 0.401391 0.470244 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5953(3) 0.33571(10) 0.7234(2) 0.0375(5) Uani 1 1 d . . . . .
H30A H 0.580186 0.302558 0.699490 0.056 Uiso 1 1 calc R U . . .
H30B H 0.640870 0.337183 0.805391 0.056 Uiso 1 1 calc R U . . .
H30C H 0.648689 0.350911 0.688596 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1040(2) 0.43744(9) 0.5964(3) 0.0392(6) Uani 1 1 d . . . . .
H31A H 0.034124 0.415804 0.592955 0.059 Uiso 1 1 calc R U . . .
H31B H 0.081820 0.452101 0.522553 0.059 Uiso 1 1 calc R U . . .
H31C H 0.114524 0.462094 0.652431 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3316(2) 0.35030(7) 0.17029(18) 0.0242(4) Uani 1 1 d . . . . .
C33 C 0.1913(2) 0.37370(7) 0.27295(19) 0.0260(4) Uani 1 1 d . . . . .
C34 C 0.4317(3) 0.47106(8) 0.3184(2) 0.0358(5) Uani 1 1 d . . . . .
C35 C 0.4702(4) 0.52067(10) 0.3246(4) 0.0797(14) Uani 1 1 d . . . . .
H35A H 0.432975 0.534607 0.249135 0.120 Uiso 1 1 calc R U . . .
H35B H 0.565421 0.522900 0.354721 0.120 Uiso 1 1 calc R U . . .
H35C H 0.437898 0.537838 0.373897 0.120 Uiso 1 1 calc R U . . .
C36A C 0.0901(6) 0.4750(2) 0.9223(5) 0.0434(17) Uani 0.404(3) 1 d G U P A 1
C37A C 0.0528(8) 0.4287(2) 0.9303(6) 0.057(2) Uani 0.404(3) 1 d G U P A 1
H37C H 0.103115 0.409832 0.993252 0.069 Uiso 0.404(3) 1 calc R U P A 1
C38A C -0.0583(8) 0.4101(2) 0.8460(8) 0.083(3) Uani 0.404(3) 1 d G U P A 1
H38C H -0.083836 0.378400 0.851470 0.100 Uiso 0.404(3) 1 calc R U P A 1
C39A C -0.1320(6) 0.4377(3) 0.7539(7) 0.072(3) Uani 0.404(3) 1 d G U P A 1
H39C H -0.207890 0.424928 0.696321 0.086 Uiso 0.404(3) 1 calc R U P A 1
C40A C -0.0946(7) 0.4840(3) 0.7459(5) 0.069(3) Uani 0.404(3) 1 d G U P A 1
H40C H -0.144993 0.502888 0.682952 0.082 Uiso 0.404(3) 1 calc R U P A 1
C41A C 0.0164(7) 0.5027(2) 0.8302(6) 0.0482(18) Uani 0.404(3) 1 d G U P A 1
H41D H 0.041959 0.534321 0.824733 0.058 Uiso 0.404(3) 1 calc R U P A 1
C42A C 0.2068(9) 0.4934(5) 1.0139(8) 0.081(3) Uani 0.404(3) 1 d . U P A 1
H42A H 0.206259 0.483740 1.086274 0.121 Uiso 0.404(3) 1 calc R U P A 1
H42B H 0.207475 0.528039 1.009853 0.121 Uiso 0.404(3) 1 calc R U P A 1
H42C H 0.284762 0.480749 1.006961 0.121 Uiso 0.404(3) 1 calc R U P A 1
C42B C -0.1404(14) 0.4953(4) 0.6594(12) 0.067(3) Uani 0.301(3) 1 d . U P B 2
H42D H -0.210961 0.478057 0.600619 0.100 Uiso 0.301(3) 1 calc R U P B 2
H42E H -0.072525 0.503111 0.632456 0.100 Uiso 0.301(3) 1 calc R U P B 2
H42F H -0.174994 0.524502 0.677612 0.100 Uiso 0.301(3) 1 calc R U P B 2
C36B C -0.0865(10) 0.4666(3) 0.7571(7) 0.046(2) Uani 0.301(3) 1 d G U P B 2
C41B C -0.1424(8) 0.4264(3) 0.7812(7) 0.050(3) Uani 0.301(3) 1 d G U P B 2
H41E H -0.222733 0.414673 0.727603 0.061 Uiso 0.301(3) 1 calc R U P B 2
C40B C -0.0809(9) 0.4035(3) 0.8838(7) 0.048(2) Uani 0.301(3) 1 d G U P B 2
H40D H -0.119165 0.376107 0.900264 0.057 Uiso 0.301(3) 1 calc R U P B 2
C39B C 0.0366(9) 0.4207(4) 0.9622(6) 0.060(3) Uani 0.301(3) 1 d G U P B 2
H39D H 0.078604 0.405087 1.032326 0.073 Uiso 0.301(3) 1 calc R U P B 2
C38B C 0.0925(9) 0.4609(4) 0.9381(9) 0.081(5) Uani 0.301(3) 1 d G U P B 2
H38D H 0.172806 0.472632 0.991729 0.097 Uiso 0.301(3) 1 calc R U P B 2
C37B C 0.0310(11) 0.4838(3) 0.8355(10) 0.071(4) Uani 0.301(3) 1 d G U P B 2
H37D H 0.069240 0.511199 0.819067 0.085 Uiso 0.301(3) 1 calc R U P B 2
C41C C 0.445(2) 0.5031(7) 1.0355(19) 0.138(7) Uani 0.295(3) 1 d D U P C -3
H41A H 0.506516 0.501747 1.114439 0.207 Uiso 0.295(3) 1 calc R U P C -3
H41B H 0.472487 0.527763 0.996520 0.207 Uiso 0.295(3) 1 calc R U P C -3
H41C H 0.443609 0.472431 0.999695 0.207 Uiso 0.295(3) 1 calc R U P C -3
C40C C 0.308(2) 0.5146(9) 1.029(3) 0.171(9) Uani 0.295(3) 1 d D U P C -3
H40A H 0.310420 0.528394 1.099988 0.205 Uiso 0.295(3) 1 calc R U P C -3
H40B H 0.259491 0.535876 0.965458 0.205 Uiso 0.295(3) 1 calc R U P C -3
C39C C 0.253(3) 0.4652(10) 1.010(3) 0.184(10) Uani 0.295(3) 1 d D U P C -3
H39A H 0.281577 0.450202 0.954790 0.221 Uiso 0.295(3) 1 calc R U P C -3
H39B H 0.297108 0.447906 1.081757 0.221 Uiso 0.295(3) 1 calc R U P C -3
C36C C -0.115(3) 0.4261(14) 0.918(3) 0.215(14) Uani 0.295(3) 1 d D U P C -3
H36A H -0.181700 0.405489 0.865649 0.322 Uiso 0.295(3) 1 calc R U P C -3
H36B H -0.150250 0.458074 0.914967 0.322 Uiso 0.295(3) 1 calc R U P C -3
H36C H -0.087394 0.413643 0.994765 0.322 Uiso 0.295(3) 1 calc R U P C -3
C38C C 0.113(3) 0.4556(15) 0.972(4) 0.230(12) Uani 0.295(3) 1 d D U P C -3
H38A H 0.077022 0.488024 0.960254 0.275 Uiso 0.295(3) 1 calc R U P C -3
H38B H 0.108025 0.445003 1.043017 0.275 Uiso 0.295(3) 1 calc R U P C -3
C37C C 0.004(3) 0.4281(15) 0.886(3) 0.212(12) Uani 0.295(3) 1 d D U P C -3
H37A H 0.033205 0.395502 0.880845 0.255 Uiso 0.295(3) 1 calc R U P C -3
H37B H -0.022203 0.443269 0.811583 0.255 Uiso 0.295(3) 1 calc R U P C -3
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'
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
-15 6 5 0.0800
-8 34 8 0.0627
15 -6 -5 0.0889
13 -23 -7 0.0992
13 0 -16 0.0309
-12 -4 16 0.0190
11 7 -17 0.0358
-14 11 12 0.0460
-12 -2 16 0.0202
8 -11 -17 0.0519
-3 5 -15 0.1108
12 -17 -14 0.0593
7 -11 11 0.1087
-2 2 18 0.0912
-7 9 18 0.0655
-11 16 15 0.0369
5 34 5 0.1206
3 -37 -7 0.0834
-7 -31 -4 0.0608
-10 -31 6 0.0451
-15 -11 8 0.0443
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
C33 Fe1 C32 89.91(10) . . ?
C33 Fe1 N3 95.32(8) . . ?
C32 Fe1 N3 100.39(9) . . ?
C33 Fe1 C4 101.39(8) . . ?
C32 Fe1 C4 116.73(8) . . ?
N3 Fe1 C4 138.92(8) . . ?
C33 Fe1 C5 103.67(9) . . ?
C32 Fe1 C5 155.13(8) . . ?
N3 Fe1 C5 99.00(7) . . ?
C4 Fe1 C5 40.69(7) . . ?
C33 Fe1 C3 132.38(8) . . ?
C32 Fe1 C3 89.00(8) . . ?
N3 Fe1 C3 131.60(7) . . ?
C4 Fe1 C3 39.81(7) . . ?
C5 Fe1 C3 66.41(7) . . ?
C33 Fe1 C2 166.93(8) . . ?
C32 Fe1 C2 98.26(8) . . ?
N3 Fe1 C2 93.23(7) . . ?
C4 Fe1 C2 65.82(7) . . ?
C5 Fe1 C2 65.14(7) . . ?
C3 Fe1 C2 38.38(6) . . ?
C33 Fe1 C1 135.94(9) . . ?
C32 Fe1 C1 134.14(8) . . ?
N3 Fe1 C1 78.10(7) . . ?
C4 Fe1 C1 63.78(7) . . ?
C5 Fe1 C1 37.32(7) . . ?
C3 Fe1 C1 62.56(7) . . ?
C2 Fe1 C1 37.23(7) . . ?
C2 N1 C6 119.76(17) . . ?
C2 N1 C10 121.41(17) . . ?
C6 N1 C10 112.22(16) . . ?
C3 N2 C11 119.67(15) . . ?
C3 N2 C15 118.25(15) . . ?
C11 N2 C15 113.52(15) . . ?
C34 N3 Fe1 175.4(2) . . ?
O1 C1 C5 127.18(18) . . ?
O1 C1 C2 127.46(18) . . ?
C5 C1 C2 104.91(15) . . ?
O1 C1 Fe1 132.04(14) . . ?
C5 C1 Fe1 60.41(10) . . ?
C2 C1 Fe1 65.76(10) . . ?
N1 C2 C3 125.97(17) . . ?
N1 C2 C1 124.57(16) . . ?
C3 C2 C1 108.05(16) . . ?
N1 C2 Fe1 131.14(14) . . ?
C3 C2 Fe1 68.17(10) . . ?
C1 C2 Fe1 77.01(11) . . ?
N2 C3 C4 128.02(16) . . ?
N2 C3 C2 123.98(16) . . ?
C4 C3 C2 108.00(15) . . ?
N2 C3 Fe1 126.17(13) . . ?
C4 C3 Fe1 66.09(10) . . ?
C2 C3 Fe1 73.45(10) . . ?
C3 C4 C5 107.98(15) . . ?
C3 C4 C16 126.96(16) . . ?
C5 C4 C16 122.52(17) . . ?
C3 C4 Fe1 74.10(10) . . ?
C5 C4 Fe1 71.09(11) . . ?
C16 C4 Fe1 134.66(13) . . ?
C4 C5 C1 108.99(16) . . ?
C4 C5 C24 125.66(17) . . ?
C1 C5 C24 121.98(17) . . ?
C4 C5 Fe1 68.22(11) . . ?
C1 C5 Fe1 82.27(12) . . ?
C24 C5 Fe1 132.46(14) . . ?
N1 C6 C7 111.42(17) . . ?
C8 C7 C6 110.3(2) . . ?
C9 C8 C7 110.49(19) . . ?
C8 C9 C10 110.76(19) . . ?
N1 C10 C9 112.53(18) . . ?
N2 C11 C12 109.71(16) . . ?
C11 C12 C13 110.74(18) . . ?
C12 C13 C14 110.51(16) . . ?
C15 C14 C13 111.06(17) . . ?
N2 C15 C14 110.53(17) . . ?
C21 C16 C17 119.02(17) . . ?
C21 C16 C4 120.87(17) . . ?
C17 C16 C4 119.97(16) . . ?
C18 C17 C16 118.33(18) . . ?
C18 C17 C22 117.93(18) . . ?
C16 C17 C22 123.74(17) . . ?
C19 C18 C17 121.57(19) . . ?
C18 C19 C20 120.80(18) . . ?
C19 C20 C21 117.63(18) . . ?
C19 C20 C23 121.40(19) . . ?
C21 C20 C23 120.95(19) . . ?
C20 C21 C16 122.64(18) . . ?
C29 C24 C25 119.00(19) . . ?
C29 C24 C5 121.84(19) . . ?
C25 C24 C5 119.12(18) . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 C30 119.9(2) . . ?
C24 C25 C30 121.95(19) . . ?
C27 C26 C25 122.1(2) . . ?
C26 C27 C28 120.2(2) . . ?
C27 C28 C29 118.2(2) . . ?
C27 C28 C31 121.0(2) . . ?
C29 C28 C31 120.8(2) . . ?
C24 C29 C28 122.3(2) . . ?
O2 C32 Fe1 176.32(19) . . ?
O3 C33 Fe1 175.7(2) . . ?
N3 C34 C35 178.8(3) . . ?
C37A C36A C41A 120.0 . . ?
C37A C36A C42A 118.1(7) . . ?
C41A C36A C42A 121.9(7) . . ?
C36A C37A C38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C41B C36B C37B 120.0 . . ?
C41B C36B C42B 126.7(9) . . ?
C37B C36B C42B 113.2(9) . . ?
C36B C41B C40B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C39C C40C C41C 98.4(18) . . ?
C38C C39C C40C 123(3) . . ?
C39C C38C C37C 142(3) . . ?
C38C C37C C36C 111(2) . . ?
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 C33 1.782(2) . ?
Fe1 C32 1.784(2) . ?
Fe1 N3 1.9456(17) . ?
Fe1 C4 2.0602(18) . ?
Fe1 C5 2.099(2) . ?
Fe1 C3 2.1675(18) . ?
Fe1 C2 2.2381(19) . ?
Fe1 C1 2.392(2) . ?
O1 C1 1.239(2) . ?
O2 C32 1.146(3) . ?
O3 C33 1.153(3) . ?
N1 C2 1.385(2) . ?
N1 C6 1.460(3) . ?
N1 C10 1.468(3) . ?
N2 C3 1.387(2) . ?
N2 C11 1.465(2) . ?
N2 C15 1.476(2) . ?
N3 C34 1.136(3) . ?
C1 C5 1.463(3) . ?
C1 C2 1.485(3) . ?
C2 C3 1.450(2) . ?
C3 C4 1.443(3) . ?
C4 C5 1.446(3) . ?
C4 C16 1.495(3) . ?
C5 C24 1.493(3) . ?
C6 C7 1.537(3) . ?
C7 C8 1.532(3) . ?
C8 C9 1.523(4) . ?
C9 C10 1.526(3) . ?
C11 C12 1.526(3) . ?
C12 C13 1.526(3) . ?
C13 C14 1.530(3) . ?
C14 C15 1.521(3) . ?
C16 C21 1.398(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.509(3) . ?
C18 C19 1.389(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.393(3) . ?
C20 C23 1.503(3) . ?
C24 C29 1.394(3) . ?
C24 C25 1.403(3) . ?
C25 C26 1.397(3) . ?
C25 C30 1.503(3) . ?
C26 C27 1.383(4) . ?
C27 C28 1.384(4) . ?
C28 C29 1.398(3) . ?
C28 C31 1.505(3) . ?
C34 C35 1.459(3) . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C36A C42A 1.466(10) . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C42B C36B 1.421(14) . ?
C36B C41B 1.3900 . ?
C36B C37B 1.3900 . ?
C41B C40B 1.3900 . ?
C40B C39B 1.3900 . ?
C39B C38B 1.3900 . ?
C38B C37B 1.3900 . ?
C41C C40C 1.538(18) . ?
C40C C39C 1.504(18) . ?
C39C C38C 1.464(18) . ?
C36C C37C 1.540(19) . ?
C38C C37C 1.506(18) . ?
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
C6 N1 C2 C3 53.8(3) . . . . ?
C10 N1 C2 C3 -156.96(19) . . . . ?
C6 N1 C2 C1 -141.43(19) . . . . ?
C10 N1 C2 C1 7.8(3) . . . . ?
C6 N1 C2 Fe1 -37.6(3) . . . . ?
C10 N1 C2 Fe1 111.7(2) . . . . ?
O1 C1 C2 N1 5.9(3) . . . . ?
C5 C1 C2 N1 178.52(18) . . . . ?
Fe1 C1 C2 N1 131.37(19) . . . . ?
O1 C1 C2 C3 172.99(19) . . . . ?
C5 C1 C2 C3 -14.4(2) . . . . ?
Fe1 C1 C2 C3 -61.54(12) . . . . ?
O1 C1 C2 Fe1 -125.5(2) . . . . ?
C5 C1 C2 Fe1 47.15(13) . . . . ?
C11 N2 C3 C4 20.1(3) . . . . ?
C15 N2 C3 C4 -125.7(2) . . . . ?
C11 N2 C3 C2 -159.99(18) . . . . ?
C15 N2 C3 C2 54.2(3) . . . . ?
C11 N2 C3 Fe1 -66.1(2) . . . . ?
C15 N2 C3 Fe1 148.02(14) . . . . ?
N1 C2 C3 N2 -3.0(3) . . . . ?
C1 C2 C3 N2 -169.83(17) . . . . ?
Fe1 C2 C3 N2 122.83(18) . . . . ?
N1 C2 C3 C4 176.96(18) . . . . ?
C1 C2 C3 C4 10.1(2) . . . . ?
Fe1 C2 C3 C4 -57.24(12) . . . . ?
N1 C2 C3 Fe1 -125.8(2) . . . . ?
C1 C2 C3 Fe1 67.34(13) . . . . ?
N2 C3 C4 C5 178.31(18) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
Fe1 C3 C4 C5 -63.47(13) . . . . ?
N2 C3 C4 C16 16.2(3) . . . . ?
C2 C3 C4 C16 -163.70(18) . . . . ?
Fe1 C3 C4 C16 134.45(19) . . . . ?
N2 C3 C4 Fe1 -118.22(19) . . . . ?
C2 C3 C4 Fe1 61.85(13) . . . . ?
C3 C4 C5 C1 -7.6(2) . . . . ?
C16 C4 C5 C1 155.40(17) . . . . ?
Fe1 C4 C5 C1 -73.10(14) . . . . ?
C3 C4 C5 C24 -167.11(18) . . . . ?
C16 C4 C5 C24 -4.1(3) . . . . ?
Fe1 C4 C5 C24 127.4(2) . . . . ?
C3 C4 C5 Fe1 65.45(13) . . . . ?
C16 C4 C5 Fe1 -131.51(18) . . . . ?
O1 C1 C5 C4 -173.87(19) . . . . ?
C2 C1 C5 C4 13.5(2) . . . . ?
Fe1 C1 C5 C4 63.72(13) . . . . ?
O1 C1 C5 C24 -13.5(3) . . . . ?
C2 C1 C5 C24 173.84(17) . . . . ?
Fe1 C1 C5 C24 -135.92(19) . . . . ?
O1 C1 C5 Fe1 122.4(2) . . . . ?
C2 C1 C5 Fe1 -50.24(13) . . . . ?
C2 N1 C6 C7 94.9(2) . . . . ?
C10 N1 C6 C7 -57.0(2) . . . . ?
N1 C6 C7 C8 56.3(2) . . . . ?
C6 C7 C8 C9 -54.5(3) . . . . ?
C7 C8 C9 C10 53.4(3) . . . . ?
C2 N1 C10 C9 -95.2(2) . . . . ?
C6 N1 C10 C9 56.2(2) . . . . ?
C8 C9 C10 N1 -54.1(3) . . . . ?
C3 N2 C11 C12 153.88(17) . . . . ?
C15 N2 C11 C12 -58.8(2) . . . . ?
N2 C11 C12 C13 56.7(2) . . . . ?
C11 C12 C13 C14 -55.0(2) . . . . ?
C12 C13 C14 C15 53.7(2) . . . . ?
C3 N2 C15 C14 -154.43(17) . . . . ?
C11 N2 C15 C14 57.7(2) . . . . ?
C13 C14 C15 N2 -54.1(2) . . . . ?
C3 C4 C16 C21 -123.4(2) . . . . ?
C5 C4 C16 C21 76.9(2) . . . . ?
Fe1 C4 C16 C21 -18.2(3) . . . . ?
C3 C4 C16 C17 61.0(3) . . . . ?
C5 C4 C16 C17 -98.6(2) . . . . ?
Fe1 C4 C16 C17 166.22(15) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
C4 C16 C17 C18 175.93(18) . . . . ?
C21 C16 C17 C22 179.90(19) . . . . ?
C4 C16 C17 C22 -4.5(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C22 C17 C18 C19 -179.1(2) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C18 C19 C20 C23 177.9(2) . . . . ?
C19 C20 C21 C16 1.6(3) . . . . ?
C23 C20 C21 C16 -176.99(19) . . . . ?
C17 C16 C21 C20 -1.4(3) . . . . ?
C4 C16 C21 C20 -177.00(18) . . . . ?
C4 C5 C24 C29 -87.5(3) . . . . ?
C1 C5 C24 C29 115.5(2) . . . . ?
Fe1 C5 C24 C29 4.7(3) . . . . ?
C4 C5 C24 C25 94.6(2) . . . . ?
C1 C5 C24 C25 -62.4(3) . . . . ?
Fe1 C5 C24 C25 -173.28(15) . . . . ?
C29 C24 C25 C26 1.7(3) . . . . ?
C5 C24 C25 C26 179.70(19) . . . . ?
C29 C24 C25 C30 -178.3(2) . . . . ?
C5 C24 C25 C30 -0.2(3) . . . . ?
C24 C25 C26 C27 -1.1(3) . . . . ?
C30 C25 C26 C27 178.8(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C26 C27 C28 C31 -178.6(2) . . . . ?
C25 C24 C29 C28 -1.1(3) . . . . ?
C5 C24 C29 C28 -179.08(18) . . . . ?
C27 C28 C29 C24 -0.1(3) . . . . ?
C31 C28 C29 C24 179.2(2) . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?
C42A C36A C37A C38A 179.1(7) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C36A 0.0 . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
C42A C36A C41A C40A -179.1(7) . . . . ?
C37B C36B C41B C40B 0.0 . . . . ?
C42B C36B C41B C40B -176.3(10) . . . . ?
C36B C41B C40B C39B 0.0 . . . . ?
C41B C40B C39B C38B 0.0 . . . . ?
C40B C39B C38B C37B 0.0 . . . . ?
C39B C38B C37B C36B 0.0 . . . . ?
C41B C36B C37B C38B 0.0 . . . . ?
C42B C36B C37B C38B 176.7(9) . . . . ?
C41C C40C C39C C38C -166(3) . . . . ?
C40C C39C C38C C37C 130(6) . . . . ?
C39C C38C C37C C36C 165(5) . . . . ?
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
-15.4373 5.8424 4.6887 -0.0092 -0.3955 0.9184
-7.6384 33.5485 7.5454 0.0151 0.5374 0.8432
15.4248 -6.1903 -4.7449 0.0090 0.3868 -0.9221
12.9314 -22.7282 -6.9673 -0.0037 -0.0951 -0.9955
12.8985 0.3909 -15.6385 -0.6816 0.1629 -0.7133
-11.8664 -4.4565 16.3922 0.7728 -0.1849 0.6071
11.1333 6.8515 -16.6863 -0.8201 0.1963 -0.5375
-14.3693 10.9764 11.8370 0.3533 -0.0838 0.9317
-12.4454 -2.3042 16.0323 0.7262 -0.1736 0.6652
7.7188 -10.9161 -17.4685 -0.7559 -0.3137 -0.5746
-3.4440 5.3831 -14.6095 -0.8970 -0.3712 0.2400
11.5828 -16.6520 -14.3546 -0.4810 -0.2001 -0.8536
7.0923 -10.6490 11.0036 0.7959 0.3291 -0.5082
-1.9475 2.4545 17.5128 0.9127 0.3782 0.1546
-6.7008 9.4169 17.7659 0.7995 0.3317 0.5007
-11.2412 16.1403 14.8293 0.5163 0.2147 0.8290
4.6396 34.3826 4.7433 0.0256 0.9829 0.1822
2.6114 -36.9084 -6.8915 -0.0202 -0.7915 -0.6108
-7.3435 -31.1538 -3.5536 -0.0262 -0.9996 0.0066
-9.6215 -31.3259 6.0829 0.4724 -0.8705 0.1383
-15.1542 -10.6358 8.3607 0.3399 -0.6274 0.7006
