#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:47:09 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710602.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_7710602
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, B F4, 0.333(H2 O)'
_chemical_formula_sum            'C32 H38.67 B F4 Fe N4 O2.33'
_chemical_formula_weight         659.27
_chemical_name_common
'3 - (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) tetrafluoroborate'
_chemical_name_systematic
'3 - (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) tetrafluoroborate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-08
_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                94.460(3)
_cell_angle_beta                 94.614(4)
_cell_angle_gamma                106.445(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5955(5)
_cell_length_b                   10.2994(4)
_cell_length_c                   20.1677(8)
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6600
_cell_measurement_theta_min      4.4210
_cell_volume                     1697.36(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  33.00   1.00    4.00    --  -40.97  38.00-180.00   98
  2  ω   -113.00 -13.00   1.00    4.00    --  -40.97 -57.00-120.00  100
  3  ω   -115.00 -16.00   1.00    4.00    --  -40.97 -38.00   0.00   99
  4  ω    -87.00  -6.00   1.00    4.00    --  -40.97 125.00 -60.00   81
  5  ω      6.00  32.00   1.00    4.00    --   40.97  85.00 134.59   26
  6  ω      6.00  82.00   1.00    4.00    --   40.97 -99.00-150.00   76
  7  ω     36.00 109.00   1.00   16.00    --  112.00-111.00 120.00   73
  8  ω     36.00 109.00   1.00   16.00    --  112.00-111.00 -60.00   73
  9  ω     83.00 178.00   1.00   16.00    --  112.00  61.00  60.00   95
 10  ω     36.00 109.00   1.00   16.00    --  112.00-111.00-180.00   73
 11  ω     30.00 106.00   1.00   16.00    --  112.00 -95.00  30.00   76
 12  ω     36.00 109.00   1.00   16.00    --  112.00-111.00 150.00   73
 13  ω     39.00 138.00   1.00   16.00    --  112.00 -45.00 -90.00   99
 14  ω     86.00 178.00   1.00   16.00    --  112.00  45.00-120.00   92
 15  ω     83.00 178.00   1.00   16.00    --  112.00  61.00  90.00   95
 16  ω     36.00 109.00   1.00   16.00    --  112.00-111.00 -90.00   73
 17  ω    104.00 178.00   1.00   16.00    --  112.00 111.00-180.00   74
 18  ω    104.00 178.00   1.00   16.00    --  112.00 111.00 -30.00   74
 19  ω     86.00 178.00   1.00   16.00    --  112.00  45.00 120.00   92
 20  ω    104.00 178.00   1.00   16.00    --  112.00 111.00  90.00   74
 21  ω    103.00 178.00   1.00   16.00    --  112.00  77.00 -30.00   75
 22  ω     36.00 109.00   1.00   16.00    --  112.00-111.00 -30.00   73
 23  ω     84.00 178.00   1.00   16.00    --  112.00  30.00 -60.00   94
 24  ω     40.00 141.00   1.00   16.00    --  112.00 -61.00  90.00  101
 25  ω     83.00 178.00   1.00   16.00    --  112.00  61.00 120.00   95
 26  ω     83.00 178.00   1.00   16.00    --  112.00  61.00 150.00   95
 27  ω     36.00 109.00   1.00   16.00    --  112.00-111.00  30.00   73
 28  ω     40.00 141.00   1.00   16.00    --  112.00 -61.00 -30.00  101
 29  ω     46.00  73.00   1.00   16.00    --  112.00 -77.00 -90.00   27
 30  ω     94.00 126.00   1.00   16.00    --  112.00 -77.00 -90.00   32
 31  ω     79.00 104.00   1.00   16.00    --  112.00-111.00-150.00   25
 32  ω     72.00 109.00   1.00   16.00    --  112.00-111.00-120.00   37
 33  ω    105.00 161.00   1.00   16.00    --  112.00 111.00 -60.00   56
 34  ω    107.00 140.00   1.00   16.00    --  112.00 111.00 150.00   33
 35  ω     65.00 131.00   1.00   16.00    --  112.00 178.00 -30.00   66
 36  ω     33.00  65.00   1.00   16.00    --  112.00 -95.00   0.00   32
 37  ω     69.00  97.00   1.00   16.00    --  112.00 178.00 120.00   28
 38  ω     96.00 123.00   1.00   16.00    --  112.00 -87.00 -67.78   27
 39  ω     75.00 102.00   1.00   16.00    --  112.00 -77.00 150.00   27
 40  ω     68.00 101.00   1.00   16.00    --  112.00  17.00 -74.92   33
 41  ω    128.00 155.00   1.00   16.00    --  112.00  17.00 -74.92   27
 42  ω     41.00  70.00   1.00   16.00    --  112.00 -87.00 -67.78   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1820835000
_diffrn_orient_matrix_UB_12      -0.0752333000
_diffrn_orient_matrix_UB_13      0.0012486000
_diffrn_orient_matrix_UB_21      -0.0033603000
_diffrn_orient_matrix_UB_22      -0.0748642000
_diffrn_orient_matrix_UB_23      -0.0695095000
_diffrn_orient_matrix_UB_31      0.0464896000
_diffrn_orient_matrix_UB_32      -0.1154562000
_diffrn_orient_matrix_UB_33      0.0332504000
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.352
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.290
_exptl_crystal_description       plate
_exptl_crystal_F_000             689
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7070
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0589
_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)+(0.1061P)²+0.0488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5109
_reflns_number_total             7070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01207c2.cif
_cod_data_source_block           tpafe36bf4
_cod_depositor_comments
'Adding full bibliography for 7710599--7710604.cif.'
_cod_database_code               7710602
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C32 H38 B F4 Fe N4 O2'
_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_max   0.567
_shelx_estimated_absorpt_t_min   0.270
_reflns_odcompleteness_completeness 98.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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, All O(H,H) groups
2. Restrained distances
 F1''-F1 \\sim F1''-F3 \\sim F1''-F2 \\sim F1-F2 \\sim F3-F2
 with sigma of 0.04
 B1-F1'' \\sim B1-F1 \\sim B1-F3 \\sim B1-F2
 with sigma of 0.02
 F3'-F2' \\sim F3'-F1' \\sim F2'-F1'
 with sigma of 0.04
 B1-F1'' \\sim B1-F3' \\sim B1-F2' \\sim B1-F1'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) = Uanis(C28')
Uanis(C32') = Uanis(C32)
Uanis(N4) = Uanis(N4')
Uanis(C29') = Uanis(C29)
Uanis(C32) = Uanis(C32')
4. Others
 Sof(C32)=Sof(H32C)=Sof(H32D)=Sof(C31')=Sof(N4')=Sof(C27')=Sof(H27')=Sof(C28')=
 Sof(H28')=Sof(C29')=Sof(H29')=Sof(C30')=Sof(H30')=1-FVAR(1)
 Sof(N4)=Sof(C31)=Sof(C32')=Sof(H32A)=Sof(H32B)=Sof(C27)=Sof(H27)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30)=Sof(C28)=Sof(H28)=FVAR(1)
 Sof(O1S)=Sof(H1SA)=Sof(H1SB)=FVAR(2)
 Fixed Sof: F1(0.55) F3'(0.45) F3(0.55) F2(0.55) F2'(0.45) F1'(0.45)
5.a Free rotating group:
 O1S(H1SA,H1SB)
5.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C20(H20A,H20B), C32'(H32A,H32B), C32(H32C,H32D)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C5(H5), C15(H15), C4(H4), C24(H24), C22(H22), C27(H27), C29(H29),
 C23(H23), C30(H30), C16(H16), C18(H18), C28(H28), C17(H17), C27'(H27'),
 C28'(H28'), C29'(H29'), C30'(H30')
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C),
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C)
;
_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 1.547
_oxdiff_exptl_absorpt_empirical_full_min 0.575
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
Fe Fe 0.44589(6) 0.66685(5) 0.25843(2) 0.06926(17) Uani 1 1 d . . . . .
O2 O 0.4024(3) 0.7072(2) 0.17071(11) 0.0758(5) Uani 1 1 d . . . . .
O1 O 0.3099(3) 0.4872(2) 0.22673(10) 0.0715(5) Uani 1 1 d . . . . .
N3 N 0.2761(3) 0.7377(3) 0.31419(14) 0.0736(6) Uani 1 1 d . . . . .
N1 N 0.5980(3) 0.8702(3) 0.29115(14) 0.0750(6) Uani 1 1 d . . . . .
N2 N 0.5209(4) 0.6419(3) 0.36107(16) 0.0840(8) Uani 1 1 d . . . . .
C2 C 0.3260(4) 0.5941(3) 0.12836(15) 0.0674(7) Uani 1 1 d . . . . .
N4 N 0.667(3) 0.596(3) 0.2661(8) 0.0765(18) Uani 0.364(12) 1 d . . P A 1
C1 C 0.2780(4) 0.4724(3) 0.16008(15) 0.0662(6) Uani 1 1 d . . . . .
F1'' F 0.0994(5) 0.1562(3) 0.46597(18) 0.1574(14) Uani 1 1 d D . . . .
C6 C 0.2022(4) 0.3460(3) 0.12193(16) 0.0727(7) Uani 1 1 d . . . . .
C3 C 0.2989(5) 0.5961(3) 0.05937(16) 0.0804(9) Uani 1 1 d . . . . .
C7 C 0.1611(5) 0.2118(3) 0.15397(19) 0.0832(9) Uani 1 1 d . . . . .
C25 C 0.2755(5) 0.7097(4) 0.37727(18) 0.0822(8) Uani 1 1 d . . . . .
C19 C 0.6539(4) 0.8896(3) 0.3550(2) 0.0833(9) Uani 1 1 d . . . . .
C11 C 0.3549(6) 0.7284(4) 0.02640(19) 0.0953(12) Uani 1 1 d . . . . .
C21 C 0.1965(5) 0.8241(4) 0.2935(2) 0.0870(9) Uani 1 1 d . . . . .
H21 H 0.1959 0.8425 0.2491 0.104 Uiso 1 1 calc R U . . .
C5 C 0.1749(6) 0.3512(4) 0.05382(19) 0.0924(10) Uani 1 1 d . . . . .
H5 H 0.1237 0.2704 0.0269 0.111 Uiso 1 1 calc R U . . .
C31 C 0.693(3) 0.536(3) 0.3209(12) 0.080(5) Uani 0.364(12) 1 d . . P A 1
C15 C 0.6082(5) 0.9780(4) 0.2565(2) 0.0911(10) Uani 1 1 d . . . . .
H15 H 0.5685 0.9635 0.2114 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3702(6) 0.6123(4) 0.3949(2) 0.0988(11) Uani 1 1 d . . . . .
H26A H 0.3979 0.6215 0.4430 0.119 Uiso 1 1 calc R U . . .
H26B H 0.3039 0.5195 0.3810 0.119 Uiso 1 1 calc R U . . .
C4 C 0.2199(6) 0.4708(4) 0.02342(19) 0.0983(12) Uani 1 1 d . . . . .
H4 H 0.1962 0.4669 -0.0226 0.118 Uiso 1 1 calc R U . . .
C20 C 0.6455(5) 0.7678(4) 0.3919(2) 0.0954(11) Uani 1 1 d . . . . .
H20A H 0.7515 0.7516 0.3945 0.115 Uiso 1 1 calc R U . . .
H20B H 0.6223 0.7877 0.4372 0.115 Uiso 1 1 calc R U . . .
C12 C 0.2678(7) 0.8290(4) 0.0536(2) 0.1071(14) Uani 1 1 d . . . . .
H12A H 0.2971 0.8499 0.1010 0.161 Uiso 1 1 calc R U . . .
H12B H 0.1519 0.7890 0.0448 0.161 Uiso 1 1 calc R U . . .
H12C H 0.2998 0.9111 0.0322 0.161 Uiso 1 1 calc R U . . .
C32' C 0.570(8) 0.527(8) 0.365(4) 0.096(6) Uani 0.364(12) 1 d . . P A 2
H32A H 0.4782 0.4450 0.3560 0.115 Uiso 0.364(12) 1 calc R U P A 2
H32B H 0.6296 0.5273 0.4074 0.115 Uiso 0.364(12) 1 calc R U P A 2
C24 C 0.1900(6) 0.7672(5) 0.4215(2) 0.1094(14) Uani 1 1 d . . . . .
H24 H 0.1866 0.7445 0.4652 0.131 Uiso 1 1 calc R U . . .
C9 C 0.0453(6) 0.2123(4) 0.2074(2) 0.0990(12) Uani 1 1 d . . . . .
H9A H 0.0985 0.2812 0.2434 0.149 Uiso 1 1 calc R U . . .
H9B H 0.0153 0.1249 0.2242 0.149 Uiso 1 1 calc R U . . .
H9C H -0.0508 0.2312 0.1882 0.149 Uiso 1 1 calc R U . . .
C22 C 0.1154(6) 0.8866(4) 0.3359(3) 0.1082(14) Uani 1 1 d . . . . .
H22 H 0.0639 0.9485 0.3207 0.130 Uiso 1 1 calc R U . . .
C27 C 0.754(3) 0.593(2) 0.2166(11) 0.097(5) Uani 0.364(12) 1 d . . P A 1
H27 H 0.7214 0.6214 0.1764 0.117 Uiso 0.364(12) 1 calc R U P A 1
C8 C 0.3183(6) 0.1901(4) 0.1855(3) 0.1096(14) Uani 1 1 d . . . . .
H8A H 0.3877 0.1826 0.1513 0.164 Uiso 1 1 calc R U . . .
H8B H 0.2924 0.1080 0.2071 0.164 Uiso 1 1 calc R U . . .
H8C H 0.3735 0.2660 0.2178 0.164 Uiso 1 1 calc R U . . .
C13 C 0.5389(7) 0.7897(5) 0.0416(3) 0.1245(18) Uani 1 1 d . . . . .
H13A H 0.5734 0.8716 0.0201 0.187 Uiso 1 1 calc R U . . .
H13B H 0.5926 0.7256 0.0252 0.187 Uiso 1 1 calc R U . . .
H13C H 0.5667 0.8106 0.0891 0.187 Uiso 1 1 calc R U . . .
C29 C 0.921(3) 0.496(2) 0.2782(12) 0.105(4) Uani 0.364(12) 1 d . . P A 1
H29 H 1.0081 0.4599 0.2832 0.126 Uiso 0.364(12) 1 calc R U P A 1
C23 C 0.1117(7) 0.8567(5) 0.4000(3) 0.1172(16) Uani 1 1 d . . . . .
H23 H 0.0562 0.8970 0.4292 0.141 Uiso 1 1 calc R U . . .
C10 C 0.0776(7) 0.0898(4) 0.1017(3) 0.1180(16) Uani 1 1 d . . . . .
H10A H -0.0270 0.0966 0.0846 0.177 Uiso 1 1 calc R U . . .
H10B H 0.0634 0.0068 0.1222 0.177 Uiso 1 1 calc R U . . .
H10C H 0.1441 0.0900 0.0657 0.177 Uiso 1 1 calc R U . . .
F1 F 0.1221(17) 0.3003(14) 0.3828(5) 0.211(7) Uani 0.55 1 d D . P B 1
C30 C 0.824(3) 0.4920(19) 0.3299(11) 0.099(5) Uani 0.364(12) 1 d . . P A 1
H30 H 0.8503 0.4595 0.3699 0.119 Uiso 0.364(12) 1 calc R U P A 1
C16 C 0.6754(7) 1.1083(4) 0.2856(3) 0.1209(17) Uani 1 1 d . . . . .
H16 H 0.6788 1.1820 0.2613 0.145 Uiso 1 1 calc R U . . .
C18 C 0.7258(8) 1.0185(5) 0.3869(3) 0.1281(19) Uani 1 1 d . . . . .
H18 H 0.7657 1.0313 0.4319 0.154 Uiso 1 1 calc R U . . .
C14 C 0.3108(10) 0.7037(6) -0.0498(2) 0.141(2) Uani 1 1 d . . . . .
H14A H 0.1980 0.6524 -0.0598 0.212 Uiso 1 1 calc R U . . .
H14B H 0.3777 0.6536 -0.0693 0.212 Uiso 1 1 calc R U . . .
H14C H 0.3293 0.7895 -0.0680 0.212 Uiso 1 1 calc R U . . .
F3' F 0.3060(15) 0.3533(10) 0.4751(6) 0.156(5) Uani 0.45 1 d D . P B 2
C28 C 0.897(2) 0.550(2) 0.2213(12) 0.103(3) Uani 0.364(12) 1 d . . P A 1
H28 H 0.9665 0.5581 0.1879 0.124 Uiso 0.364(12) 1 calc R U P A 1
B1 B 0.1680(9) 0.2745(6) 0.4422(3) 0.125(2) Uani 1 1 d D . . . .
C17 C 0.7371(9) 1.1275(5) 0.3507(4) 0.154(3) Uani 1 1 d . . . . .
H17 H 0.7874 1.2153 0.3711 0.184 Uiso 1 1 calc R U . . .
F3 F 0.1815(18) 0.3720(9) 0.4907(4) 0.183(4) Uani 0.55 1 d D . P B 1
F2 F 0.3318(14) 0.2774(15) 0.4408(7) 0.226(6) Uani 0.55 1 d D . P B 1
F2' F 0.0529(15) 0.3493(11) 0.4381(10) 0.206(5) Uani 0.45 1 d D . P B 2
F1' F 0.192(2) 0.2431(16) 0.3789(5) 0.200(7) Uani 0.45 1 d D . P B 2
C32 C 0.602(4) 0.524(4) 0.352(2) 0.096(6) Uani 0.636(12) 1 d . . P A 1
H32C H 0.6458 0.5106 0.3956 0.115 Uiso 0.636(12) 1 calc R U P A 1
H32D H 0.5163 0.4415 0.3350 0.115 Uiso 0.636(12) 1 calc R U P A 1
C31' C 0.706(2) 0.5449(15) 0.2946(7) 0.080(3) Uani 0.636(12) 1 d . . P A 2
N4' N 0.6557(14) 0.6025(12) 0.2430(5) 0.0765(18) Uani 0.636(12) 1 d . . P A 2
C27' C 0.7430(15) 0.6192(13) 0.1908(5) 0.090(2) Uani 0.636(12) 1 d . . P A 2
H27' H 0.7102 0.6617 0.1555 0.108 Uiso 0.636(12) 1 calc R U P A 2
C28' C 0.8824(11) 0.5750(11) 0.1873(5) 0.103(3) Uani 0.636(12) 1 d . . P A 2
H28' H 0.9385 0.5843 0.1496 0.124 Uiso 0.636(12) 1 calc R U P A 2
C29' C 0.9347(14) 0.5170(10) 0.2415(7) 0.105(4) Uani 0.636(12) 1 d . . P A 2
H29' H 1.0290 0.4897 0.2411 0.126 Uiso 0.636(12) 1 calc R U P A 2
C30' C 0.8467(13) 0.5003(10) 0.2953(6) 0.095(3) Uani 0.636(12) 1 d . . P A 2
H30' H 0.8790 0.4602 0.3316 0.114 Uiso 0.636(12) 1 calc R U P A 2
O1S O 0.902(2) 0.4405(17) 0.4524(9) 0.171(8) Uani 0.333(12) 1 d G U P C -1
H1SA H 0.9843 0.4385 0.4782 0.256 Uiso 0.333(12) 1 d G U P C -1
H1SB H 0.9420 0.4890 0.4223 0.256 Uiso 0.333(12) 1 d G U P C -1
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'
B B 0.0090 0.0039 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 4 2 0.1412
-5 1 4 0.0885
5 -1 0 0.0794
-5 -1 1 0.0745
5 0 4 0.1143
-5 -1 -2 0.1115
-4 -1 -6 0.1553
2 5 2 0.1461
2 -7 2 0.1547
0 0 13 0.2090
0 -1 -13 0.2122
-3 6 2 0.1733
-3 0 12 0.1848
6 -3 -1 0.1023
5 -1 -4 0.0891
-5 1 3 0.0919
5 1 -2 0.0838
-5 -1 2 0.0760
-2 -5 3 0.1350
4 3 0 0.1226
0 -6 2 0.1476
-2 6 -6 0.1767
0 6 2 0.1684
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 84.88(9) . . ?
O2 Fe N3 104.28(10) . . ?
O2 Fe N1 93.48(10) . . ?
O2 Fe N2 173.18(11) . . ?
O2 Fe N4 109.9(5) . . ?
O2 Fe N4' 97.4(3) . . ?
O1 Fe N3 99.14(10) . . ?
O1 Fe N1 178.36(10) . . ?
O1 Fe N2 101.56(10) . . ?
O1 Fe N4 91.5(6) . . ?
O1 Fe N4' 89.6(3) . . ?
N3 Fe N2 77.09(12) . . ?
N3 Fe N4 145.0(4) . . ?
N1 Fe N3 81.39(10) . . ?
N1 Fe N2 80.07(11) . . ?
N1 Fe N4 88.9(6) . . ?
N2 Fe N4 68.1(4) . . ?
N4' Fe N3 157.2(3) . . ?
N4' Fe N1 90.5(3) . . ?
N4' Fe N2 80.6(3) . . ?
C2 O2 Fe 112.47(17) . . ?
C1 O1 Fe 111.19(18) . . ?
C25 N3 Fe 115.1(2) . . ?
C25 N3 C21 119.2(3) . . ?
C21 N3 Fe 124.7(2) . . ?
C19 N1 Fe 114.1(2) . . ?
C19 N1 C15 119.6(3) . . ?
C15 N1 Fe 124.6(3) . . ?
C26 N2 Fe 105.5(2) . . ?
C26 N2 C20 112.5(3) . . ?
C26 N2 C32 116.8(12) . . ?
C20 N2 Fe 109.5(2) . . ?
C20 N2 C32 109.4(15) . . ?
C32' N2 Fe 111(3) . . ?
C32' N2 C26 104(3) . . ?
C32' N2 C20 114(3) . . ?
C32 N2 Fe 102.4(15) . . ?
O2 C2 C1 114.3(3) . . ?
O2 C2 C3 123.0(3) . . ?
C3 C2 C1 122.6(3) . . ?
C31 N4 Fe 116.2(17) . . ?
C27 N4 Fe 122.2(13) . . ?
C27 N4 C31 121(2) . . ?
O1 C1 C2 115.7(3) . . ?
O1 C1 C6 123.7(3) . . ?
C6 C1 C2 120.6(3) . . ?
C1 C6 C7 121.8(3) . . ?
C5 C6 C1 115.5(3) . . ?
C5 C6 C7 122.6(3) . . ?
C2 C3 C11 121.5(3) . . ?
C4 C3 C2 115.4(3) . . ?
C4 C3 C11 123.1(3) . . ?
C6 C7 C10 111.4(3) . . ?
C9 C7 C6 111.3(2) . . ?
C9 C7 C8 109.4(4) . . ?
C9 C7 C10 107.3(4) . . ?
C8 C7 C6 109.3(3) . . ?
C8 C7 C10 108.1(3) . . ?
N3 C25 C26 114.4(3) . . ?
N3 C25 C24 120.7(4) . . ?
C24 C25 C26 124.9(4) . . ?
N1 C19 C20 118.5(3) . . ?
N1 C19 C18 121.4(4) . . ?
C18 C19 C20 120.1(4) . . ?
C3 C11 C12 109.0(3) . . ?
C3 C11 C14 111.5(4) . . ?
C12 C11 C14 107.5(4) . . ?
C13 C11 C3 109.9(3) . . ?
C13 C11 C12 109.9(4) . . ?
C13 C11 C14 109.0(4) . . ?
N3 C21 H21 119.0 . . ?
N3 C21 C22 122.1(4) . . ?
C22 C21 H21 119.0 . . ?
C6 C5 H5 118.3 . . ?
C6 C5 C4 123.5(4) . . ?
C4 C5 H5 118.3 . . ?
C30 C31 N4 120(2) . . ?
C32 C31 N4 114(3) . . ?
C32 C31 C30 126(3) . . ?
N1 C15 H15 119.1 . . ?
N1 C15 C16 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
N2 C26 C25 109.7(3) . . ?
N2 C26 H26A 109.7 . . ?
N2 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(4) . . ?
C5 C4 H4 118.8 . . ?
N2 C20 C19 114.2(3) . . ?
N2 C20 H20A 108.7 . . ?
N2 C20 H20B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
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 . . ?
N2 C32' H32A 111.7 . . ?
N2 C32' H32B 111.7 . . ?
N2 C32' C31' 100(4) . . ?
H32A C32' H32B 109.5 . . ?
C31' C32' H32A 111.7 . . ?
C31' C32' H32B 111.7 . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
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 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.4 . . ?
N4 C27 H27 118.6 . . ?
N4 C27 C28 122.7(17) . . ?
C28 C27 H27 118.6 . . ?
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 . . ?
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 . . ?
C30 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C28 C29 C30 124(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
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 C29 118(2) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(4) . . ?
C17 C16 H16 120.8 . . ?
C19 C18 H18 120.8 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 H18 120.8 . . ?
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 . . ?
C27 C28 H28 123.2 . . ?
C29 C28 C27 113.5(18) . . ?
C29 C28 H28 123.2 . . ?
F1'' B1 F2 103.8(7) . . ?
F1'' B1 F2' 108.8(8) . . ?
F1'' B1 F1' 106.2(8) . . ?
F1 B1 F1'' 122.0(6) . . ?
F1 B1 F3 115.3(10) . . ?
F1 B1 F2 105.2(9) . . ?
F3' B1 F1'' 117.1(5) . . ?
F3' B1 F2' 109.0(9) . . ?
F3' B1 F1' 109.6(11) . . ?
F3 B1 F1'' 107.0(6) . . ?
F3 B1 F2 100.8(8) . . ?
F1' B1 F2' 105.6(9) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N2 C32 H32C 107.8 . . ?
N2 C32 H32D 107.8 . . ?
C31 C32 N2 118(3) . . ?
C31 C32 H32C 107.8 . . ?
C31 C32 H32D 107.8 . . ?
H32C C32 H32D 107.2 . . ?
N4' C31' C32' 114(3) . . ?
N4' C31' C30' 122.3(11) . . ?
C30' C31' C32' 124(3) . . ?
C31' N4' Fe 113.5(9) . . ?
C27' N4' Fe 127.9(6) . . ?
C27' N4' C31' 118.5(11) . . ?
N4' C27' H27' 118.8 . . ?
N4' C27' C28' 122.4(9) . . ?
C28' C27' H27' 118.8 . . ?
C27' C28' H28' 120.8 . . ?
C29' C28' C27' 118.4(9) . . ?
C29' C28' H28' 120.8 . . ?
C28' C29' H29' 120.3 . . ?
C30' C29' C28' 119.5(11) . . ?
C30' C29' H29' 120.3 . . ?
C31' C30' H30' 120.6 . . ?
C29' C30' C31' 118.8(10) . . ?
C29' C30' H30' 120.6 . . ?
H1SA O1S H1SB 104.6 . . ?
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
Fe O2 1.881(2) . ?
Fe O1 1.916(2) . ?
Fe N3 2.160(3) . ?
Fe N1 2.151(3) . ?
Fe N2 2.175(3) . ?
Fe N4 2.22(2) . ?
Fe N4' 2.127(12) . ?
O2 C2 1.356(4) . ?
O1 C1 1.338(4) . ?
N3 C25 1.326(4) . ?
N3 C21 1.339(4) . ?
N1 C19 1.317(5) . ?
N1 C15 1.344(4) . ?
N2 C26 1.479(6) . ?
N2 C20 1.482(5) . ?
N2 C32' 1.37(7) . ?
N2 C32 1.56(3) . ?
C2 C1 1.423(4) . ?
C2 C3 1.395(4) . ?
N4 C31 1.34(2) . ?
N4 C27 1.29(3) . ?
C1 C6 1.412(4) . ?
F1'' B1 1.339(6) . ?
C6 C7 1.534(4) . ?
C6 C5 1.383(5) . ?
C3 C11 1.534(5) . ?
C3 C4 1.390(6) . ?
C7 C9 1.525(5) . ?
C7 C8 1.528(6) . ?
C7 C10 1.538(6) . ?
C25 C26 1.506(6) . ?
C25 C24 1.399(6) . ?
C19 C20 1.496(5) . ?
C19 C18 1.377(6) . ?
C11 C12 1.534(5) . ?
C11 C13 1.523(8) . ?
C11 C14 1.537(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(6) . ?
C31 C30 1.34(4) . ?
C31 C32 1.02(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C4 H4 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C32' H32A 0.9700 . ?
C32' H32B 0.9700 . ?
C32' C31' 1.89(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.363(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.353(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.42(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.38(2) . ?
C29 C28 1.34(3) . ?
C23 H23 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
F1 B1 1.301(9) . ?
C30 H30 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.354(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.371(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
F3' B1 1.324(9) . ?
C28 H28 0.9300 . ?
B1 F3 1.320(9) . ?
B1 F2 1.403(11) . ?
B1 F2' 1.416(10) . ?
B1 F1' 1.339(11) . ?
C17 H17 0.9300 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C31' N4' 1.340(14) . ?
C31' C30' 1.41(2) . ?
N4' C27' 1.334(14) . ?
C27' H27' 0.9300 . ?
C27' C28' 1.402(14) . ?
C28' H28' 0.9300 . ?
C28' C29' 1.388(14) . ?
C29' H29' 0.9300 . ?
C29' C30' 1.366(15) . ?
C30' H30' 0.9300 . ?
O1S H1SA 0.8502 . ?
O1S H1SB 0.8493 . ?
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 C1 7.0(3) . . . . ?
Fe O2 C2 C3 -172.0(2) . . . . ?
Fe O1 C1 C2 -9.9(3) . . . . ?
Fe O1 C1 C6 170.0(2) . . . . ?
Fe N3 C25 C26 -10.6(4) . . . . ?
Fe N3 C25 C24 170.3(3) . . . . ?
Fe N3 C21 C22 -166.9(3) . . . . ?
Fe N1 C19 C20 15.8(4) . . . . ?
Fe N1 C19 C18 -167.2(4) . . . . ?
Fe N1 C15 C16 164.4(4) . . . . ?
Fe N2 C26 C25 -45.8(4) . . . . ?
Fe N2 C20 C19 16.6(5) . . . . ?
Fe N2 C32' C31' 46(4) . . . . ?
Fe N2 C32 C31 54(4) . . . . ?
Fe N4 C31 C30 -178.9(17) . . . . ?
Fe N4 C31 C32 4(4) . . . . ?
Fe N4 C27 C28 179.1(17) . . . . ?
Fe N4' C27' C28' 178.2(9) . . . . ?
O2 C2 C1 O1 2.0(4) . . . . ?
O2 C2 C1 C6 -177.8(3) . . . . ?
O2 C2 C3 C11 0.1(5) . . . . ?
O2 C2 C3 C4 179.6(3) . . . . ?
O1 Fe O2 C2 -9.88(19) . . . . ?
O1 C1 C6 C7 -4.7(5) . . . . ?
O1 C1 C6 C5 178.2(3) . . . . ?
N3 Fe O2 C2 -108.0(2) . . . . ?
N3 C25 C26 N2 38.9(5) . . . . ?
N3 C25 C24 C23 -2.4(7) . . . . ?
N3 C21 C22 C23 -2.1(7) . . . . ?
N1 Fe O2 C2 170.0(2) . . . . ?
N1 C19 C20 N2 -22.5(6) . . . . ?
N1 C19 C18 C17 0.5(9) . . . . ?
N1 C15 C16 C17 1.9(8) . . . . ?
N2 C32' C31' N4' -34(5) . . . . ?
N2 C32' C31' C30' 147(3) . . . . ?
C2 C1 C6 C7 175.2(3) . . . . ?
C2 C1 C6 C5 -2.0(4) . . . . ?
C2 C3 C11 C12 -61.5(5) . . . . ?
C2 C3 C11 C13 59.0(4) . . . . ?
C2 C3 C11 C14 180.0(4) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
N4 Fe O2 C2 79.9(7) . . . . ?
N4 C31 C30 C29 -7(4) . . . . ?
N4 C31 C32 N2 -38(5) . . . . ?
N4 C27 C28 C29 8(3) . . . . ?
C1 C2 C3 C11 -178.8(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 C6 C7 C9 59.7(5) . . . . ?
C1 C6 C7 C8 -61.3(4) . . . . ?
C1 C6 C7 C10 179.3(3) . . . . ?
C1 C6 C5 C4 1.0(6) . . . . ?
C6 C5 C4 C3 0.9(7) . . . . ?
C3 C2 C1 O1 -178.9(3) . . . . ?
C3 C2 C1 C6 1.2(4) . . . . ?
C7 C6 C5 C4 -176.1(4) . . . . ?
C25 N3 C21 C22 0.9(6) . . . . ?
C25 C24 C23 C22 1.2(8) . . . . ?
C19 N1 C15 C16 0.0(6) . . . . ?
C19 C18 C17 C16 1.5(11) . . . . ?
C11 C3 C4 C5 177.8(4) . . . . ?
C21 N3 C25 C26 -179.5(3) . . . . ?
C21 N3 C25 C24 1.4(5) . . . . ?
C21 C22 C23 C24 0.9(8) . . . . ?
C5 C6 C7 C9 -123.4(4) . . . . ?
C5 C6 C7 C8 115.6(4) . . . . ?
C5 C6 C7 C10 -3.8(5) . . . . ?
C31 N4 C27 C28 -11(4) . . . . ?
C15 N1 C19 C20 -178.2(4) . . . . ?
C15 N1 C19 C18 -1.2(6) . . . . ?
C15 C16 C17 C18 -2.6(11) . . . . ?
C26 N2 C20 C19 -100.4(4) . . . . ?
C26 N2 C32' C31' 159(2) . . . . ?
C26 N2 C32 C31 169(3) . . . . ?
C26 C25 C24 C23 178.5(4) . . . . ?
C4 C3 C11 C12 119.1(4) . . . . ?
C4 C3 C11 C13 -120.4(5) . . . . ?
C4 C3 C11 C14 0.6(6) . . . . ?
C20 N2 C26 C25 73.6(4) . . . . ?
C20 N2 C32' C31' -78(4) . . . . ?
C20 N2 C32 C31 -62(4) . . . . ?
C20 C19 C18 C17 177.4(6) . . . . ?
C32' N2 C26 C25 -163(4) . . . . ?
C32' N2 C20 C19 142(3) . . . . ?
C32' C31' N4' Fe 4(3) . . . . ?
C32' C31' N4' C27' -180(3) . . . . ?
C32' C31' C30' C29' 179(3) . . . . ?
C24 C25 C26 N2 -142.0(4) . . . . ?
C27 N4 C31 C30 11(4) . . . . ?
C27 N4 C31 C32 -167(3) . . . . ?
C30 C31 C32 N2 145(3) . . . . ?
C30 C29 C28 C27 -4(3) . . . . ?
C18 C19 C20 N2 160.5(5) . . . . ?
C28 C29 C30 C31 5(4) . . . . ?
C32 N2 C26 C25 -158.7(18) . . . . ?
C32 N2 C20 C19 128.1(14) . . . . ?
C32 C31 C30 C29 170(4) . . . . ?
C31' N4' C27' C28' 2.0(19) . . . . ?
N4' Fe O2 C2 79.0(4) . . . . ?
N4' C31' C30' C29' 0(2) . . . . ?
N4' C27' C28' C29' -2.8(18) . . . . ?
C27' C28' C29' C30' 2.3(16) . . . . ?
C28' C29' C30' C31' -1.1(16) . . . . ?
C30' C31' N4' Fe -177.5(10) . . . . ?
C30' C31' N4' C27' -1(2) . . . . ?
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
-5.0360 4.3390 2.0791 0.5931 -0.4524 -0.6660
-5.4263 1.0536 3.7588 0.9135 -0.3219 -0.2489
5.4614 -0.7692 0.2357 -0.9363 0.0229 0.3505
-5.1158 -0.8240 1.4931 0.9953 -0.0249 -0.0931
4.9598 -0.0460 3.6494 -0.8951 -0.2669 0.3572
-4.6774 -1.3257 -2.4067 0.9484 0.2823 -0.1444
-3.9042 -1.2569 -6.3688 0.7975 0.5499 -0.2482
2.2865 4.7270 2.4029 -0.7690 -0.5286 -0.3596
2.0017 -6.6561 1.5304 0.1382 0.3852 0.9124
0.2291 -0.0536 12.9170 -0.0216 -0.8946 0.4463
0.0999 -0.7597 -12.7544 0.0230 0.9431 -0.3317
-2.5445 6.4179 1.9359 -0.0171 -0.6065 -0.7949
-2.9438 0.0080 11.6070 0.5499 -0.7975 0.2482
5.5225 -2.7481 -1.3910 -0.8005 0.2839 0.5278
5.3623 -0.7705 -4.1270 -0.9236 0.3265 0.2010
-5.4953 1.4766 3.2244 0.8935 -0.3162 -0.3187
5.0836 0.9179 -1.5986 -0.9967 0.0253 0.0772
-4.9890 -1.1743 1.8697 0.9991 -0.0253 -0.0342
-1.8548 -5.3960 2.6863 0.7470 0.2235 0.6261
3.7567 3.3720 0.2024 -0.9375 -0.2791 -0.2079
0.0783 -6.4240 2.2098 0.4718 0.3271 0.8188
-2.4476 5.9063 -6.1426 -0.0063 -0.0070 -1.0000
-0.0069 6.1946 2.0445 -0.4622 -0.6058 -0.6475
