#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:47:09 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710603.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_7710603
loop_
_publ_author_name
'Chegerev, Maxim'
'Demidov, Oleg'
'Vasilyev, Pavel'
'Efimov, Nikolay'
'Kubrin, Stanislav'
'Starikov, Andrey'
'Vlasenko, Valery'
'Piskunov, Alexander'
'Shapovalova, Svetlana'
'Guda, Alexander'
'Rusalev, Yury'
'Soldatov, Alexander'
_publ_section_title
;
 Spin transitions in ferric catecholate complexes mediated by outer-sphere
 counteranions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10909
_journal_page_last               10919
_journal_paper_doi               10.1039/d2dt01207c
_journal_volume                  51
_journal_year                    2022
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_moiety         'C32 H38 Fe N4 O2, 2.002(F3 P0.5)'
_chemical_formula_sum            'C32 H38 F6.01 Fe N4 O2 P'
_chemical_formula_weight         711.60
_chemical_name_common
'(3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) hexafluorophosphate'
_chemical_name_systematic
'(3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) hexafluorophosphate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-03 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.8272(3)
_cell_length_b                   18.6423(2)
_cell_length_c                   15.0968(2)
_cell_measurement_reflns_used    16830
_cell_measurement_temperature    100.01(15)
_cell_measurement_theta_max      76.1430
_cell_measurement_theta_min      3.6700
_cell_volume                     6705.91(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  34.00   1.00    7.00    --  -41.72  77.00-120.00  108
  2  ω      9.00  42.00   1.00    7.00    --   41.72  76.00-167.26   33
  3  ω      8.00  42.00   1.00    7.00    --   41.72  81.00 -68.41   34
  4  ω      7.00  34.00   1.00    7.00    --   41.72  83.00  -5.86   27
  5  ω     27.00  98.00   1.00    7.00    --   41.72-125.00  90.00   71
  6  ω     36.00 109.00   1.00   28.00    --  112.00-111.00  60.00   73
  7  ω     83.00 178.00   1.00   28.00    --  112.00  61.00   0.00   95
  8  ω     36.00 109.00   1.00   28.00    --  112.00-111.00   0.00   73
  9  ω     36.00 104.00   1.00   28.00    --  112.00-111.00-150.00   68
 10  ω     63.00 118.00   1.00   28.00    --  112.00 178.00   0.00   55
 11  ω    117.00 154.00   1.00   28.00    --  112.00 111.00 -90.00   37
 12  ω    103.00 174.00   1.00   28.00    --  112.00  77.00 120.00   71
 13  ω    114.00 141.00   1.00   28.00    --  112.00 178.00 -30.00   27
 14  ω     91.00 123.00   1.00   28.00    --  112.00 178.00-150.00   32
 15  ω     80.00 109.00   1.00   28.00    --  112.00-111.00 150.00   29
 16  ω    116.00 142.00   1.00   28.00    --  112.00  77.00  30.00   26
 17  ω     83.00 177.00   1.00   28.00    --  112.00  61.00  90.00   94
 18  ω     52.00  80.00   1.00   28.00    --  112.00 -95.00 -60.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0490831000
_diffrn_orient_matrix_UB_12      0.0187229000
_diffrn_orient_matrix_UB_13      -0.0624056000
_diffrn_orient_matrix_UB_21      0.0169875000
_diffrn_orient_matrix_UB_22      0.0796152000
_diffrn_orient_matrix_UB_23      0.0033128000
_diffrn_orient_matrix_UB_31      0.0385352000
_diffrn_orient_matrix_UB_32      -0.0112674000
_diffrn_orient_matrix_UB_33      -0.0807587000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37644
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.412
_diffrn_reflns_theta_min         3.010
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.661
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0339
_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)+(0.0401P)²+4.8656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6453
_reflns_number_total             7007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01207c2.cif
_cod_data_source_block           tpa36fepf6_100_2
_cod_depositor_comments
'Adding full bibliography for 7710599--7710604.cif.'
_cod_database_code               7710603
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C32 H38 F6 Fe N4 O2 P'
_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.
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F9)=1-FVAR(1)
 Sof(F8)=Sof(F5)=Sof(F7)=Sof(F10)=Sof(F6)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C20(H20A,H20B), C32(H32A,H32B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C24(H24), C5(H5), C16(H16), C21(H21), C4(H4), C27(H27), C23(H23),
 C18(H18), C22(H22), C28(H28), C17(H17), C30(H30), C29(H29)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.707
_oxdiff_exptl_absorpt_empirical_full_min 0.589
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Fe Fe 0.68214(2) 0.23448(2) 0.55600(2) 0.01889(7) Uani 1 1 d . . . . .
P2 P 0.5000 0.09063(3) 0.7500 0.02332(13) Uani 1 2 d S T P . .
P1 P 0.5000 0.46288(4) 0.7500 0.0489(2) Uani 1 2 d S T P . .
F3 F 0.5000 0.17757(8) 0.7500 0.0335(3) Uani 1 2 d S T P . .
F1 F 0.5000 0.00501(8) 0.7500 0.0312(3) Uani 1 2 d S T P . .
F2 F 0.55826(4) 0.09191(6) 0.69716(7) 0.0313(2) Uani 1 1 d . . . . .
F4 F 0.53341(5) 0.09112(6) 0.84212(7) 0.0349(2) Uani 1 1 d . . . . .
O2 O 0.74638(5) 0.17929(6) 0.52489(8) 0.0232(2) Uani 1 1 d . . . . .
O1 O 0.73559(5) 0.30530(6) 0.59263(8) 0.0244(2) Uani 1 1 d . . . . .
F8 F 0.5625(3) 0.4591(4) 0.7447(4) 0.0458(13) Uani 0.5015(19) 1 d . . P A 1
N3 N 0.67027(6) 0.19740(8) 0.68834(9) 0.0228(3) Uani 1 1 d . . . . .
N1 N 0.62359(6) 0.15855(7) 0.50846(9) 0.0207(3) Uani 1 1 d . . . . .
N2 N 0.60465(6) 0.28810(8) 0.59622(9) 0.0234(3) Uani 1 1 d . . . . .
N4 N 0.65985(6) 0.29472(8) 0.44019(9) 0.0248(3) Uani 1 1 d . . . . .
C25 C 0.63487(7) 0.23654(9) 0.73782(11) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.83534(7) 0.32183(9) 0.61302(10) 0.0233(3) Uani 1 1 d . . . . .
C3 C 0.84785(7) 0.17964(9) 0.53807(11) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.78857(7) 0.28138(9) 0.58570(10) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.79484(7) 0.21173(9) 0.54831(10) 0.0210(3) Uani 1 1 d . . . . .
C15 C 0.63674(7) 0.09876(9) 0.46270(11) 0.0246(3) Uani 1 1 d . . . . .
H15 H 0.6743 0.0865 0.4560 0.030 Uiso 1 1 calc R U . . .
C24 C 0.62546(8) 0.22113(10) 0.82665(11) 0.0291(4) Uani 1 1 d . . . . .
H24 H 0.6003 0.2484 0.8596 0.035 Uiso 1 1 calc R U . . .
C5 C 0.88745(7) 0.28904(10) 0.60242(11) 0.0275(4) Uani 1 1 d . . . . .
H5 H 0.9195 0.3138 0.6201 0.033 Uiso 1 1 calc R U . . .
C19 C 0.56943(7) 0.17630(9) 0.51888(11) 0.0236(3) Uani 1 1 d . . . . .
C16 C 0.59642(8) 0.05514(10) 0.42546(12) 0.0308(4) Uani 1 1 d . . . . .
H16 H 0.6065 0.0142 0.3940 0.037 Uiso 1 1 calc R U . . .
C21 C 0.69722(8) 0.14198(10) 0.72563(12) 0.0283(4) Uani 1 1 d . . . . .
H21 H 0.7213 0.1145 0.6910 0.034 Uiso 1 1 calc R U . . .
C26 C 0.60906(8) 0.30047(10) 0.69312(11) 0.0282(4) Uani 1 1 d . . . . .
H26A H 0.5720 0.3092 0.7175 0.034 Uiso 1 1 calc R U . . .
H26B H 0.6319 0.3426 0.7042 0.034 Uiso 1 1 calc R U . . .
C4 C 0.89352(7) 0.22065(10) 0.56640(11) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.9294 0.2015 0.5610 0.033 Uiso 1 1 calc R U . . .
C27 C 0.67908(8) 0.28258(10) 0.35776(12) 0.0299(4) Uani 1 1 d . . . . .
H27 H 0.7079 0.2495 0.3497 0.036 Uiso 1 1 calc R U . . .
C11 C 0.85443(8) 0.10377(10) 0.50059(12) 0.0291(4) Uani 1 1 d . . . . .
C23 C 0.65407(8) 0.16473(11) 0.86528(12) 0.0329(4) Uani 1 1 d . . . . .
H23 H 0.6490 0.1541 0.9249 0.039 Uiso 1 1 calc R U . . .
C20 C 0.55581(8) 0.24116(10) 0.57469(13) 0.0300(4) Uani 1 1 d . . . . .
H20A H 0.5280 0.2697 0.5438 0.036 Uiso 1 1 calc R U . . .
H20B H 0.5390 0.2250 0.6297 0.036 Uiso 1 1 calc R U . . .
F5 F 0.49423(11) 0.38606(14) 0.68976(19) 0.0380(6) Uani 0.5015(19) 1 d . . P A 1
C18 C 0.52681(7) 0.13474(11) 0.48289(12) 0.0310(4) Uani 1 1 d . . . . .
H18 H 0.4895 0.1479 0.4904 0.037 Uiso 1 1 calc R U . . .
C7 C 0.82845(8) 0.39785(10) 0.64988(12) 0.0285(4) Uani 1 1 d . . . . .
C22 C 0.69041(8) 0.12427(11) 0.81403(13) 0.0340(4) Uani 1 1 d . . . . .
H22 H 0.7099 0.0859 0.8386 0.041 Uiso 1 1 calc R U . . .
C28 C 0.65738(9) 0.31772(12) 0.28449(13) 0.0380(4) Uani 1 1 d . . . . .
H28 H 0.6718 0.3089 0.2283 0.046 Uiso 1 1 calc R U . . .
C17 C 0.54040(8) 0.07364(11) 0.43591(12) 0.0340(4) Uani 1 1 d . . . . .
H17 H 0.5123 0.0452 0.4115 0.041 Uiso 1 1 calc R U . . .
C31 C 0.61840(9) 0.34333(10) 0.45142(12) 0.0313(4) Uani 1 1 d . . . . .
C13 C 0.82871(9) 0.09885(11) 0.40714(13) 0.0366(4) Uani 1 1 d . . . . .
H13A H 0.7898 0.1121 0.4096 0.055 Uiso 1 1 calc R U . . .
H13B H 0.8320 0.0506 0.3856 0.055 Uiso 1 1 calc R U . . .
H13C H 0.8483 0.1308 0.3680 0.055 Uiso 1 1 calc R U . . .
C8 C 0.80124(10) 0.44502(10) 0.57870(14) 0.0384(4) Uani 1 1 d . . . . .
H8A H 0.8248 0.4460 0.5271 0.058 Uiso 1 1 calc R U . . .
H8B H 0.7967 0.4929 0.6011 0.058 Uiso 1 1 calc R U . . .
H8C H 0.7652 0.4257 0.5633 0.058 Uiso 1 1 calc R U . . .
C32 C 0.60221(9) 0.35635(10) 0.54657(12) 0.0328(4) Uani 1 1 d . . . . .
H32A H 0.6277 0.3909 0.5730 0.039 Uiso 1 1 calc R U . . .
H32B H 0.5645 0.3759 0.5493 0.039 Uiso 1 1 calc R U . . .
C9 C 0.79153(9) 0.39700(11) 0.73316(13) 0.0370(5) Uani 1 1 d . . . . .
H9A H 0.7561 0.3750 0.7196 0.056 Uiso 1 1 calc R U . . .
H9B H 0.7854 0.4453 0.7530 0.056 Uiso 1 1 calc R U . . .
H9C H 0.8100 0.3701 0.7790 0.056 Uiso 1 1 calc R U . . .
C12 C 0.82449(10) 0.05026(11) 0.56130(15) 0.0404(5) Uani 1 1 d . . . . .
H12A H 0.8422 0.0503 0.6184 0.061 Uiso 1 1 calc R U . . .
H12B H 0.8267 0.0031 0.5360 0.061 Uiso 1 1 calc R U . . .
H12C H 0.7858 0.0639 0.5675 0.061 Uiso 1 1 calc R U . . .
C10 C 0.88490(9) 0.43161(12) 0.67463(16) 0.0442(5) Uani 1 1 d . . . . .
H10A H 0.9030 0.4027 0.7188 0.066 Uiso 1 1 calc R U . . .
H10B H 0.8788 0.4790 0.6977 0.066 Uiso 1 1 calc R U . . .
H10C H 0.9083 0.4344 0.6229 0.066 Uiso 1 1 calc R U . . .
C30 C 0.59372(10) 0.37941(12) 0.38109(14) 0.0404(5) Uani 1 1 d . . . . .
H30 H 0.5645 0.4115 0.3906 0.048 Uiso 1 1 calc R U . . .
C29 C 0.61373(10) 0.36641(12) 0.29626(14) 0.0436(5) Uani 1 1 d . . . . .
H29 H 0.5981 0.3900 0.2478 0.052 Uiso 1 1 calc R U . . .
C14 C 0.91607(9) 0.08117(13) 0.49481(18) 0.0495(6) Uani 1 1 d . . . . .
H14A H 0.9358 0.1132 0.4559 0.074 Uiso 1 1 calc R U . . .
H14B H 0.9184 0.0331 0.4722 0.074 Uiso 1 1 calc R U . . .
H14C H 0.9327 0.0830 0.5527 0.074 Uiso 1 1 calc R U . . .
F7 F 0.50193(11) 0.50051(16) 0.64441(18) 0.0494(7) Uani 0.5015(19) 1 d . . P A 1
F10 F 0.50467(12) 0.54051(16) 0.7156(2) 0.0583(8) Uani 0.5015(19) 1 d . . P A 2
F6 F 0.51141(13) 0.4247(2) 0.66854(18) 0.0583(9) Uani 0.5015(19) 1 d . . P A 2
F9 F 0.5713(3) 0.4670(4) 0.7716(4) 0.0375(10) Uani 0.4985(19) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
11 8 1 0.0493
6 -2 -9 0.1475
15 -2 1 0.0343
-15 2 -1 0.0343
14 -5 0 0.0343
-14 5 0 0.0327
-9 2 8 0.1349
3 -12 0 0.0429
-3 12 0 0.0429
8 10 -1 0.0452
-8 -10 1 0.0433
14 5 1 0.0408
15 0 -3 0.0638
-15 -1 0 0.0353
15 -2 0 0.0338
15 -2 -2 0.0484
14 -5 0 0.0338
-14 5 0 0.0338
12 -8 0 0.0369
-12 8 0 0.0369
-4 -12 0 0.0304
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
O2 Fe O1 84.79(5) . . ?
O2 Fe N3 99.36(5) . . ?
O2 Fe N1 94.88(5) . . ?
O2 Fe N2 174.41(5) . . ?
O2 Fe N4 106.32(5) . . ?
O1 Fe N3 92.36(5) . . ?
O1 Fe N1 176.86(5) . . ?
O1 Fe N2 99.56(5) . . ?
O1 Fe N4 92.23(5) . . ?
N3 Fe N2 77.05(5) . . ?
N3 Fe N4 154.21(6) . . ?
N1 Fe N3 90.78(5) . . ?
N1 Fe N2 80.97(5) . . ?
N1 Fe N4 84.86(5) . . ?
N4 Fe N2 77.16(6) . . ?
F1 P2 F3 180.0 . . ?
F1 P2 F2 90.85(4) . 3_656 ?
F1 P2 F2 90.85(4) . . ?
F1 P2 F4 90.32(5) . . ?
F1 P2 F4 90.32(5) . 3_656 ?
F2 P2 F3 89.15(4) . . ?
F2 P2 F3 89.15(4) 3_656 . ?
F2 P2 F2 178.30(9) 3_656 . ?
F2 P2 F4 90.09(6) 3_656 3_656 ?
F2 P2 F4 89.90(6) . 3_656 ?
F2 P2 F4 89.90(6) 3_656 . ?
F2 P2 F4 90.09(6) . . ?
F4 P2 F3 89.68(5) . . ?
F4 P2 F3 89.68(5) 3_656 . ?
F4 P2 F4 179.36(9) 3_656 . ?
F8 P1 F8 174.6(6) . 3_656 ?
F8 P1 F5 84.7(3) 3_656 . ?
F8 P1 F5 84.7(3) . 3_656 ?
F8 P1 F5 90.7(3) 3_656 3_656 ?
F8 P1 F5 90.7(3) . . ?
F8 P1 F7 95.4(2) 3_656 . ?
F8 P1 F7 86.8(3) . . ?
F8 P1 F7 86.8(3) 3_656 3_656 ?
F8 P1 F7 95.4(2) . 3_656 ?
F5 P1 F5 65.4(2) 3_656 . ?
F5 P1 F7 81.49(14) 3_656 3_656 ?
F5 P1 F7 81.50(14) . . ?
F5 P1 F7 145.64(15) . 3_656 ?
F5 P1 F7 145.65(15) 3_656 . ?
F7 P1 F7 132.5(2) . 3_656 ?
F10 P1 F10 40.3(2) . 3_656 ?
F10 P1 F9 87.2(3) 3_656 3_656 ?
F10 P1 F9 88.0(2) . 3_656 ?
F10 P1 F9 88.0(2) 3_656 . ?
F10 P1 F9 87.2(3) . . ?
F6 P1 F10 99.4(2) . . ?
F6 P1 F10 139.6(2) . 3_656 ?
F6 P1 F10 99.4(2) 3_656 3_656 ?
F6 P1 F10 139.6(2) 3_656 . ?
F6 P1 F6 121.0(3) . 3_656 ?
F6 P1 F9 92.7(2) 3_656 . ?
F6 P1 F9 92.7(2) . 3_656 ?
F6 P1 F9 89.8(2) . . ?
F6 P1 F9 89.8(2) 3_656 3_656 ?
F9 P1 F9 174.9(5) 3_656 . ?
C2 O2 Fe 112.40(10) . . ?
C1 O1 Fe 111.93(10) . . ?
C25 N3 Fe 115.36(11) . . ?
C21 N3 Fe 125.42(12) . . ?
C21 N3 C25 119.11(15) . . ?
C15 N1 Fe 125.06(11) . . ?
C19 N1 Fe 115.47(11) . . ?
C19 N1 C15 119.18(14) . . ?
C26 N2 Fe 106.56(10) . . ?
C26 N2 C20 111.17(14) . . ?
C20 N2 Fe 109.27(10) . . ?
C32 N2 Fe 106.62(11) . . ?
C32 N2 C26 111.64(14) . . ?
C32 N2 C20 111.34(15) . . ?
C27 N4 Fe 125.56(13) . . ?
C27 N4 C31 118.55(16) . . ?
C31 N4 Fe 115.46(11) . . ?
N3 C25 C24 121.73(17) . . ?
N3 C25 C26 116.03(14) . . ?
C24 C25 C26 122.12(16) . . ?
C1 C6 C7 121.16(16) . . ?
C5 C6 C1 115.91(16) . . ?
C5 C6 C7 122.92(15) . . ?
C2 C3 C11 121.70(15) . . ?
C4 C3 C2 115.68(16) . . ?
C4 C3 C11 122.60(16) . . ?
O1 C1 C6 122.93(15) . . ?
O1 C1 C2 115.62(14) . . ?
C6 C1 C2 121.45(15) . . ?
O2 C2 C3 123.28(15) . . ?
O2 C2 C1 114.99(15) . . ?
C3 C2 C1 121.72(15) . . ?
N1 C15 H15 118.8 . . ?
N1 C15 C16 122.33(17) . . ?
C16 C15 H15 118.8 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.01(18) . . ?
C23 C24 H24 120.5 . . ?
C6 C5 H5 118.7 . . ?
C6 C5 C4 122.59(16) . . ?
C4 C5 H5 118.7 . . ?
N1 C19 C20 118.03(15) . . ?
N1 C19 C18 121.34(16) . . ?
C18 C19 C20 120.57(16) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.52(18) . . ?
C17 C16 H16 120.7 . . ?
N3 C21 H21 118.9 . . ?
N3 C21 C22 122.17(18) . . ?
C22 C21 H21 118.9 . . ?
N2 C26 C25 110.40(14) . . ?
N2 C26 H26A 109.6 . . ?
N2 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.64(16) . . ?
C5 C4 H4 118.7 . . ?
N4 C27 H27 118.9 . . ?
N4 C27 C28 122.13(19) . . ?
C28 C27 H27 118.9 . . ?
C3 C11 C13 110.64(15) . . ?
C12 C11 C3 109.45(15) . . ?
C12 C11 C13 108.90(17) . . ?
C14 C11 C3 111.93(16) . . ?
C14 C11 C13 108.24(17) . . ?
C14 C11 C12 107.58(18) . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.14(17) . . ?
C22 C23 H23 120.4 . . ?
N2 C20 C19 115.09(14) . . ?
N2 C20 H20A 108.5 . . ?
N2 C20 H20B 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.35(17) . . ?
C17 C18 H18 120.3 . . ?
C6 C7 C8 108.76(15) . . ?
C6 C7 C9 110.47(14) . . ?
C6 C7 C10 112.00(16) . . ?
C8 C7 C9 109.75(17) . . ?
C10 C7 C8 107.87(17) . . ?
C10 C7 C9 107.93(16) . . ?
C21 C22 C23 118.82(18) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.03(18) . . ?
C29 C28 H28 120.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.29(17) . . ?
C18 C17 H17 120.4 . . ?
N4 C31 C32 114.51(16) . . ?
N4 C31 C30 122.60(17) . . ?
C30 C31 C32 122.87(18) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C32 C31 109.55(14) . . ?
N2 C32 H32A 109.8 . . ?
N2 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C31 C30 H30 120.8 . . ?
C31 C30 C29 118.4(2) . . ?
C29 C30 H30 120.8 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.22(19) . . ?
C30 C29 H29 120.4 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F10 F10 P1 69.86(12) 3_656 . ?
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
Fe O2 1.9031(12) . ?
Fe O1 1.9160(12) . ?
Fe N3 2.1330(14) . ?
Fe N1 2.1129(14) . ?
Fe N2 2.1857(14) . ?
Fe N4 2.1448(15) . ?
P2 F3 1.6208(15) . ?
P2 F1 1.5961(15) . ?
P2 F2 1.6013(10) 3_656 ?
P2 F2 1.6013(10) . ?
P2 F4 1.6024(11) . ?
P2 F4 1.6024(11) 3_656 ?
P1 F8 1.494(7) . ?
P1 F8 1.494(7) 3_656 ?
P1 F5 1.702(3) . ?
P1 F5 1.702(3) 3_656 ?
P1 F7 1.742(3) . ?
P1 F7 1.742(3) 3_656 ?
P1 F10 1.541(3) 3_656 ?
P1 F10 1.541(3) . ?
P1 F6 1.447(3) 3_656 ?
P1 F6 1.447(3) . ?
P1 F9 1.731(6) . ?
P1 F9 1.731(6) 3_656 ?
O2 C2 1.351(2) . ?
O1 C1 1.343(2) . ?
N3 C25 1.342(2) . ?
N3 C21 1.340(2) . ?
N1 C15 1.348(2) . ?
N1 C19 1.342(2) . ?
N2 C26 1.485(2) . ?
N2 C20 1.492(2) . ?
N2 C32 1.478(2) . ?
N4 C27 1.345(2) . ?
N4 C31 1.351(2) . ?
C25 C24 1.390(2) . ?
C25 C26 1.501(2) . ?
C6 C1 1.407(2) . ?
C6 C5 1.393(3) . ?
C6 C7 1.531(2) . ?
C3 C2 1.406(2) . ?
C3 C4 1.397(2) . ?
C3 C11 1.531(2) . ?
C1 C2 1.424(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.394(3) . ?
C19 C20 1.509(3) . ?
C19 C18 1.388(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C11 C13 1.541(3) . ?
C11 C12 1.531(3) . ?
C11 C14 1.531(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.380(3) . ?
C7 C8 1.532(3) . ?
C7 C9 1.535(3) . ?
C7 C10 1.531(3) . ?
C22 H22 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.392(3) . ?
C17 H17 0.9300 . ?
C31 C32 1.507(2) . ?
C31 C30 1.388(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C29 1.388(3) . ?
C29 H29 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
F10 F10 1.061(6) 3_656 ?
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
Fe O2 C2 C3 175.47(12) . . . . ?
Fe O2 C2 C1 -3.77(17) . . . . ?
Fe O1 C1 C6 -176.47(12) . . . . ?
Fe O1 C1 C2 3.72(17) . . . . ?
Fe N3 C25 C24 -176.38(13) . . . . ?
Fe N3 C25 C26 -0.17(19) . . . . ?
Fe N3 C21 C22 175.07(14) . . . . ?
Fe N1 C15 C16 -173.07(13) . . . . ?
Fe N1 C19 C20 -9.24(19) . . . . ?
Fe N1 C19 C18 173.56(13) . . . . ?
Fe N2 C26 C25 -40.46(16) . . . . ?
Fe N2 C20 C19 -9.50(18) . . . . ?
Fe N2 C32 C31 43.91(18) . . . . ?
Fe N4 C27 C28 171.53(14) . . . . ?
Fe N4 C31 C32 10.6(2) . . . . ?
Fe N4 C31 C30 -170.81(17) . . . . ?
O1 C1 C2 O2 0.0(2) . . . . ?
O1 C1 C2 C3 -179.24(14) . . . . ?
N3 C25 C24 C23 1.1(3) . . . . ?
N3 C25 C26 N2 28.4(2) . . . . ?
N3 C21 C22 C23 0.7(3) . . . . ?
N1 C15 C16 C17 -0.2(3) . . . . ?
N1 C19 C20 N2 12.9(2) . . . . ?
N1 C19 C18 C17 0.4(3) . . . . ?
N4 C27 C28 C29 -0.9(3) . . . . ?
N4 C31 C32 N2 -37.4(2) . . . . ?
N4 C31 C30 C29 -2.0(3) . . . . ?
C25 N3 C21 C22 -1.0(3) . . . . ?
C25 C24 C23 C22 -1.3(3) . . . . ?
C6 C1 C2 O2 -179.80(14) . . . . ?
C6 C1 C2 C3 0.9(2) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C1 C6 C5 C4 0.5(2) . . . . ?
C1 C6 C7 C8 -60.5(2) . . . . ?
C1 C6 C7 C9 60.0(2) . . . . ?
C1 C6 C7 C10 -179.61(17) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C2 C3 C11 C13 58.5(2) . . . . ?
C2 C3 C11 C12 -61.6(2) . . . . ?
C2 C3 C11 C14 179.28(18) . . . . ?
C15 N1 C19 C20 176.63(15) . . . . ?
C15 N1 C19 C18 -0.6(2) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C24 C25 C26 N2 -155.45(16) . . . . ?
C24 C23 C22 C21 0.4(3) . . . . ?
C5 C6 C1 O1 179.22(15) . . . . ?
C5 C6 C1 C2 -1.0(2) . . . . ?
C5 C6 C7 C8 118.03(19) . . . . ?
C5 C6 C7 C9 -121.46(19) . . . . ?
C5 C6 C7 C10 -1.1(2) . . . . ?
C19 N1 C15 C16 0.5(2) . . . . ?
C19 C18 C17 C16 -0.2(3) . . . . ?
C21 N3 C25 C24 0.0(2) . . . . ?
C21 N3 C25 C26 176.25(15) . . . . ?
C26 N2 C20 C19 -126.83(16) . . . . ?
C26 N2 C32 C31 159.92(16) . . . . ?
C26 C25 C24 C23 -174.89(17) . . . . ?
C4 C3 C2 O2 -179.55(15) . . . . ?
C4 C3 C2 C1 -0.4(2) . . . . ?
C4 C3 C11 C13 -123.29(18) . . . . ?
C4 C3 C11 C12 116.70(19) . . . . ?
C4 C3 C11 C14 -2.5(3) . . . . ?
C27 N4 C31 C32 -176.47(17) . . . . ?
C27 N4 C31 C30 2.1(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C11 C3 C2 O2 -1.2(2) . . . . ?
C11 C3 C2 C1 178.01(15) . . . . ?
C11 C3 C4 C5 -178.47(16) . . . . ?
C20 N2 C26 C25 78.51(18) . . . . ?
C20 N2 C32 C31 -75.2(2) . . . . ?
C20 C19 C18 C17 -176.71(17) . . . . ?
C18 C19 C20 N2 -169.91(16) . . . . ?
C7 C6 C1 O1 -2.2(2) . . . . ?
C7 C6 C1 C2 177.62(15) . . . . ?
C7 C6 C5 C4 -178.06(16) . . . . ?
C31 N4 C27 C28 -0.7(3) . . . . ?
C31 C30 C29 C28 0.3(3) . . . . ?
C32 N2 C26 C25 -156.50(15) . . . . ?
C32 N2 C20 C19 108.01(17) . . . . ?
C32 C31 C30 C29 176.5(2) . . . . ?
C30 C31 C32 N2 144.0(2) . . . . ?
F6 P1 F10 F10 0.5(5) 3_656 . . 3_656 ?
F6 P1 F10 F10 -179.7(3) . . . 3_656 ?
F9 P1 F10 F10 87.9(4) 3_656 . . 3_656 ?
F9 P1 F10 F10 -90.3(4) . . . 3_656 ?
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
11.3735 8.1382 0.8439 -0.4585 0.8439 0.2784
5.6026 -2.2370 -8.9492 0.2416 -0.1126 0.9638
15.2396 -1.9143 0.5758 -0.8198 0.1084 0.5623
-15.2396 1.9143 -0.5758 0.8198 -0.1084 -0.5623
14.1110 -4.9172 0.4562 -0.8131 -0.1503 0.5623
-14.1545 4.8701 -0.1439 0.7949 0.1468 -0.5887
-9.1688 1.5533 7.7903 -0.0070 -0.0063 -1.0000
3.4646 -11.7916 0.4437 -0.4185 -0.8785 0.2305
-3.4646 11.7916 -0.4437 0.4185 0.8785 -0.2305
8.2097 10.2450 -0.5285 -0.1782 0.9534 0.2436
-8.2920 -10.1970 0.6153 0.1777 -0.9507 -0.2543
14.2800 4.6026 0.5040 -0.6462 0.6107 0.4577
14.7959 0.1933 -2.8500 -0.5448 0.2573 0.7981
-15.4006 -1.0816 0.0344 0.7335 -0.3476 -0.5841
15.2535 -1.9821 -0.0071 -0.7854 0.1013 0.6107
14.9999 -2.0534 -1.7092 -0.6680 0.0857 0.7392
14.1635 -4.8554 -0.1263 -0.7782 -0.1464 0.6107
-14.1635 4.8554 0.1263 0.7782 0.1464 -0.6107
12.0746 -7.5637 -0.1058 -0.7277 -0.3974 0.5591
-12.0746 7.5637 0.1058 0.7277 0.3974 -0.5591
-3.8495 -11.7309 -0.0874 -0.0252 -0.9996 -0.0091
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.268 0.750 72.8 5.7 ?
2 0.000 0.732 0.250 72.8 5.5 ?
3 0.196 -0.003 0.252 17.2 0.0 ?
4 0.196 0.003 0.752 17.2 0.0 ?
5 0.304 0.497 0.252 17.2 0.0 ?
6 0.304 0.503 0.752 17.2 0.2 ?
7 0.500 0.232 0.250 72.8 5.7 ?
8 0.500 0.768 0.750 72.8 5.5 ?
9 0.696 0.503 0.748 17.2 0.0 ?
10 0.696 0.497 0.248 17.2 0.0 ?
11 0.804 0.003 0.748 17.2 0.0 ?
12 0.804 0.997 0.248 17.2 0.0 ?
