#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:47:09 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710599.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_7710599
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, Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C32 H39 Cl Fe N4 O6.5'
_chemical_formula_weight         674.97
_chemical_name_common
'3 - (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) percholrate'
_chemical_name_systematic
'3 - (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) percholrate'
_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                94.917(2)
_cell_angle_beta                 93.923(3)
_cell_angle_gamma                106.867(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5899(3)
_cell_length_b                   10.3201(3)
_cell_length_c                   20.3051(6)
_cell_measurement_reflns_used    10926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1590
_cell_measurement_theta_min      4.5290
_cell_volume                     1708.01(10)
_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 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    -69.00  32.00   1.00    7.00    --  -41.35  57.00-120.00  101
  2  ω   -116.00 -17.00   1.00    7.00    --  -41.35 -38.00 -30.00   99
  3  ω   -113.00 -13.00   1.00    7.00    --  -41.35 -57.00  90.00  100
  4  ω      7.00  33.00   1.00    7.00    --   41.35  84.00  90.64   26
  5  ω      6.00  82.00   1.00    7.00    --   41.35 -99.00 -60.00   76
  6  ω     17.00 116.00   1.00    7.00    --   41.35  38.00-150.00   99
  7  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00-180.00   76
  8  ω     36.00 109.00   1.00   28.00    --  112.00-111.00  90.00   73
  9  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00 -90.00   76
 10  ω     36.00 109.00   1.00   28.00    --  112.00-111.00 -90.00   73
 11  ω     36.00 109.00   1.00   28.00    --  112.00-111.00  30.00   73
 12  ω     86.00 178.00   1.00   28.00    --  112.00  45.00-150.00   92
 13  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00 -60.00   76
 14  ω     36.00 140.00   1.00   28.00    --  112.00 -30.00 150.00  104
 15  ω    104.00 178.00   1.00   28.00    --  112.00 111.00  30.00   74
 16  ω     36.00 109.00   1.00   28.00    --  112.00-111.00-180.00   73
 17  ω     59.00 178.00   1.00   28.00    --  112.00  15.00  90.00  119
 18  ω     61.00 146.00   1.00   28.00    --  112.00 178.00-150.00   85
 19  ω     61.00 146.00   1.00   28.00    --  112.00 178.00  90.00   85
 20  ω     83.00 178.00   1.00   28.00    --  112.00  61.00  90.00   95
 21  ω     40.00 141.00   1.00   28.00    --  112.00 -61.00 120.00  101
 22  ω     36.00 109.00   1.00   28.00    --  112.00-111.00   0.00   73
 23  ω     36.00 109.00   1.00   28.00    --  112.00-111.00 120.00   73
 24  ω     36.00 109.00   1.00   28.00    --  112.00-111.00 -30.00   73
 25  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00 -30.00   76
 26  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00  60.00   76
 27  ω     86.00 178.00   1.00   28.00    --  112.00  45.00  90.00   92
 28  ω     30.00 165.00   1.00   28.00    --  112.00 -15.00 120.00  135
 29  ω     33.00 146.00   1.00   28.00    --  112.00 -83.00 108.79  113
 30  ω     36.00 145.00   1.00   28.00    --  112.00 -77.00 -30.00  109
 31  ω    103.00 178.00   1.00   28.00    --  112.00  77.00 -60.00   75
 32  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00 150.00   76
 33  ω     36.00 109.00   1.00   28.00    --  112.00-111.00-120.00   73
 34  ω     36.00 109.00   1.00   28.00    --  112.00-111.00  60.00   73
 35  ω     36.00 109.00   1.00   28.00    --  112.00-111.00 150.00   73
 36  ω    138.00 177.00   1.00   28.00    --  112.00 111.00 -30.00   39
 37  ω    117.00 172.00   1.00   28.00    --  112.00 111.00   0.00   55
 38  ω     86.00 156.00   1.00   28.00    --  112.00  61.00 -30.00   70
 39  ω     39.00  84.00   1.00   28.00    --  112.00 -47.00 -45.00   45
 40  ω    104.00 129.00   1.00   28.00    --  112.00 -47.00 -45.00   25
 41  ω     90.00 141.00   1.00   28.00    --  112.00 -61.00-150.00   51
 42  ω    101.00 130.00   1.00   28.00    --  112.00 -77.00  60.00   29
 43  ω    111.00 159.00   1.00   28.00    --  112.00  61.00 120.00   48
;
_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      -0.0779348000
_diffrn_orient_matrix_UB_12      -0.1416689000
_diffrn_orient_matrix_UB_13      -0.0389792000
_diffrn_orient_matrix_UB_21      0.1684361000
_diffrn_orient_matrix_UB_22      -0.0005098000
_diffrn_orient_matrix_UB_23      -0.0214486000
_diffrn_orient_matrix_UB_31      0.0318783000
_diffrn_orient_matrix_UB_32      -0.0675505000
_diffrn_orient_matrix_UB_33      0.0622543000
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35491
_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         76.530
_diffrn_reflns_theta_min         4.392
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.286
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0418
_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)+(0.0682P)²+0.1762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6365
_reflns_number_total             7137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01207c2.cif
_cod_data_source_block           tpafe36clo4_cu_300_9
_cod_depositor_comments
'Adding full bibliography for 7710599--7710604.cif.'
_cod_original_formula_sum        'C32 H39 Cl Fe N4 O6.50'
_cod_database_code               7710599
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C32 H38 Cl1 Fe1 N4 O6'
_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   0.349
_shelx_estimated_absorpt_t_min   0.197
_reflns_odcompleteness_completeness 98.56
_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. Uiso/Uaniso restraints and constraints
Uanis(N3A) = Uanis(N3)
3. Others
 Sof(Cl1)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-FVAR(1)
 Sof(Cl2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=FVAR(1)
 Sof(N3A)=Sof(C21')=Sof(H21')=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23')=
 Sof(C24')=Sof(H24')=Sof(C25')=Sof(C26')=Sof(H26C)=Sof(H26D)=1-FVAR(2)
 Sof(N3)=Sof(C25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C21)=Sof(H21)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24)=Sof(C22)=Sof(H22)=FVAR(2)
 Sof(H15A)=Sof(C19')=Sof(C20')=Sof(H20C)=Sof(H20D)=Sof(C18')=Sof(H18')=
 Sof(C17')=Sof(H17')=Sof(C16')=Sof(H16')=1-FVAR(3)
 Sof(C19)=Sof(H15)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C16)=Sof(H16)=Sof(C18)=
 Sof(H18)=Sof(C17)=Sof(H17)=FVAR(3)
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
4.a Free rotating group:
 O7(H7A,H7B)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C32(H32A,H32B), C26(H26A,H26B), C26'(H26C,H26D), C20'(H20C,
 H20D)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C4(H4), C5(H5), C15(H15), C15(H15A), C28(H28), C29(H29), C21(H21),
 C30(H30), C16(H16), C23(H23), C24(H24), C22(H22), C18(H18), C17(H17),
 C21'(H21'), C22'(H22'), C23'(H23'), C24'(H24'), C18'(H18'), C17'(H17'),
 C16'(H16')
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C9(H9A,H9B,H9C), 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 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.865
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 0.55237(4) 0.32938(3) 0.24412(2) 0.06515(11) Uani 1 1 d . . . . .
Cl2 Cl 0.8390(6) 0.7235(5) 0.0603(2) 0.0967(8) Uani 0.470(11) 1 d . . P A 1
O1 O 0.68824(17) 0.50998(13) 0.27523(6) 0.0671(3) Uani 1 1 d . . . . .
O2 O 0.59664(19) 0.29058(14) 0.33149(7) 0.0719(3) Uani 1 1 d . . . . .
N4 N 0.7231(2) 0.25972(17) 0.18856(8) 0.0686(4) Uani 1 1 d . . . . .
N1 N 0.4016(2) 0.12503(18) 0.21120(10) 0.0718(4) Uani 1 1 d . . . . .
N3 N 0.3391(9) 0.3902(8) 0.2595(6) 0.0741(14) Uani 0.66(2) 1 d . . P B 1
N2 N 0.4794(2) 0.35469(19) 0.14270(9) 0.0780(4) Uani 1 1 d . . . . .
C1 C 0.7217(2) 0.52630(19) 0.34147(9) 0.0619(4) Uani 1 1 d . . . . .
C2 C 0.6728(2) 0.4044(2) 0.37263(9) 0.0650(4) Uani 1 1 d . . . . .
C6 C 0.7979(3) 0.6524(2) 0.37868(10) 0.0693(4) Uani 1 1 d . . . . .
C3 C 0.7012(3) 0.4037(2) 0.44118(10) 0.0762(5) Uani 1 1 d . . . . .
C7 C 0.8403(3) 0.7861(2) 0.34691(12) 0.0791(5) Uani 1 1 d . . . . .
C11 C 0.6456(4) 0.2716(3) 0.47389(12) 0.0918(7) Uani 1 1 d . . . . .
C27 C 0.8029(3) 0.1743(2) 0.20828(14) 0.0829(6) Uani 1 1 d . . . . .
H27 H 0.8016 0.1544 0.2521 0.099 Uiso 1 1 calc R U . . .
C19 C 0.338(2) 0.095(2) 0.1542(12) 0.071(4) Uani 0.41(4) 1 d . . P B 1
C25 C 0.2909(15) 0.4477(13) 0.2085(6) 0.080(2) Uani 0.66(2) 1 d . . P B 1
C31 C 0.7256(3) 0.2889(2) 0.12558(11) 0.0785(5) Uani 1 1 d . . . . .
C4 C 0.7807(4) 0.5283(3) 0.47631(11) 0.0921(7) Uani 1 1 d . . . . .
H4 H 0.8046 0.5324 0.5219 0.110 Uiso 1 1 calc R U . . .
C5 C 0.8266(4) 0.6482(3) 0.44652(11) 0.0872(6) Uani 1 1 d . . . . .
H5 H 0.8789 0.7292 0.4732 0.105 Uiso 1 1 calc R U . . .
C15 C 0.3944(3) 0.0168(3) 0.24487(14) 0.0866(6) Uani 1 1 d . . . . .
H15 H 0.4485 0.0297 0.2873 0.104 Uiso 0.41(4) 1 calc R U P B 1
H15A H 0.4192 0.0306 0.2907 0.104 Uiso 0.59(4) 1 calc R U P B 2
C13 C 0.7329(5) 0.1713(3) 0.44625(14) 0.1024(9) Uani 1 1 d . . . . .
H13A H 0.6996 0.1466 0.3996 0.154 Uiso 1 1 calc R U . . .
H13B H 0.7047 0.0911 0.4690 0.154 Uiso 1 1 calc R U . . .
H13C H 0.8490 0.2135 0.4528 0.154 Uiso 1 1 calc R U . . .
C20 C 0.343(4) 0.227(3) 0.1201(11) 0.079(3) Uani 0.41(4) 1 d . . P B 1
H20A H 0.3463 0.2058 0.0729 0.095 Uiso 0.41(4) 1 calc R U P B 1
H20B H 0.2410 0.2469 0.1258 0.095 Uiso 0.41(4) 1 calc R U P B 1
C32 C 0.6309(4) 0.3854(3) 0.10868(12) 0.0946(7) Uani 1 1 d . . . . .
H32A H 0.6971 0.4785 0.1226 0.113 Uiso 1 1 calc R U . . .
H32B H 0.6034 0.3760 0.0610 0.113 Uiso 1 1 calc R U . . .
C8 C 0.9564(4) 0.7841(3) 0.29378(15) 0.0936(7) Uani 1 1 d . . . . .
H8A H 1.0519 0.7651 0.3127 0.140 Uiso 1 1 calc R U . . .
H8B H 0.9879 0.8712 0.2769 0.140 Uiso 1 1 calc R U . . .
H8C H 0.9027 0.7147 0.2582 0.140 Uiso 1 1 calc R U . . .
C26 C 0.405(2) 0.470(2) 0.1542(8) 0.092(3) Uani 0.66(2) 1 d . . P B 1
H26A H 0.3453 0.4778 0.1133 0.110 Uiso 0.66(2) 1 calc R U P B 1
H26B H 0.4920 0.5544 0.1662 0.110 Uiso 0.66(2) 1 calc R U P B 1
C28 C 0.8871(4) 0.1146(3) 0.1658(2) 0.1073(9) Uani 1 1 d . . . . .
H28 H 0.9400 0.0540 0.1804 0.129 Uiso 1 1 calc R U . . .
O3 O 0.880(2) 0.8582(11) 0.0310(5) 0.130(5) Uani 0.470(11) 1 d . . P A 1
C29 C 0.8917(4) 0.1454(4) 0.1025(2) 0.1157(11) Uani 1 1 d . . . . .
H29 H 0.9491 0.1069 0.0733 0.139 Uiso 1 1 calc R U . . .
C10 C 0.9248(5) 0.9089(3) 0.39890(17) 0.1114(9) Uani 1 1 d . . . . .
H10A H 0.8544 0.9128 0.4333 0.167 Uiso 1 1 calc R U . . .
H10B H 0.9469 0.9913 0.3779 0.167 Uiso 1 1 calc R U . . .
H10C H 1.0256 0.8989 0.4179 0.167 Uiso 1 1 calc R U . . .
C21 C 0.2547(13) 0.3749(10) 0.3115(4) 0.0884(17) Uani 0.66(2) 1 d . . P B 1
H21 H 0.2879 0.3330 0.3463 0.106 Uiso 0.66(2) 1 calc R U P B 1
C30 C 0.8115(4) 0.2337(3) 0.08136(15) 0.1073(9) Uani 1 1 d . . . . .
H30 H 0.8147 0.2562 0.0380 0.129 Uiso 1 1 calc R U . . .
C12 C 0.4615(5) 0.2086(4) 0.45985(18) 0.1192(11) Uani 1 1 d . . . . .
H12A H 0.4074 0.2719 0.4769 0.179 Uiso 1 1 calc R U . . .
H12B H 0.4278 0.1266 0.4810 0.179 Uiso 1 1 calc R U . . .
H12C H 0.4332 0.1875 0.4128 0.179 Uiso 1 1 calc R U . . .
C9 C 0.6837(4) 0.8068(3) 0.31580(18) 0.1065(9) Uani 1 1 d . . . . .
H9A H 0.6321 0.7330 0.2820 0.160 Uiso 1 1 calc R U . . .
H9B H 0.7097 0.8912 0.2965 0.160 Uiso 1 1 calc R U . . .
H9C H 0.6109 0.8090 0.3494 0.160 Uiso 1 1 calc R U . . .
C16 C 0.316(3) -0.100(2) 0.2198(13) 0.099(5) Uani 0.41(4) 1 d . . P B 1
H16 H 0.3024 -0.1726 0.2453 0.118 Uiso 0.41(4) 1 calc R U P B 1
C14 C 0.6918(6) 0.2975(4) 0.54977(14) 0.1322(14) Uani 1 1 d . . . . .
H14A H 0.8068 0.3430 0.5588 0.198 Uiso 1 1 calc R U . . .
H14B H 0.6656 0.2122 0.5683 0.198 Uiso 1 1 calc R U . . .
H14C H 0.6316 0.3536 0.5694 0.198 Uiso 1 1 calc R U . . .
C23 C 0.0672(13) 0.4763(10) 0.2622(6) 0.096(3) Uani 0.66(2) 1 d . . P B 1
H23 H -0.0277 0.5023 0.2623 0.115 Uiso 0.66(2) 1 calc R U P B 1
C24 C 0.1550(12) 0.4945(8) 0.2091(6) 0.092(2) Uani 0.66(2) 1 d . . P B 1
H24 H 0.1251 0.5373 0.1740 0.111 Uiso 0.66(2) 1 calc R U P B 1
C22 C 0.1161(12) 0.4198(10) 0.3160(6) 0.099(2) Uani 0.66(2) 1 d . . P B 1
H22 H 0.0597 0.4117 0.3536 0.119 Uiso 0.66(2) 1 calc R U P B 1
C18 C 0.260(2) -0.020(2) 0.1206(14) 0.094(4) Uani 0.41(4) 1 d . . P B 1
H18 H 0.2159 -0.0303 0.0766 0.113 Uiso 0.41(4) 1 calc R U P B 1
C17 C 0.251(2) -0.123(2) 0.1570(19) 0.128(8) Uani 0.41(4) 1 d . . P B 1
H17 H 0.1991 -0.2121 0.1383 0.154 Uiso 0.41(4) 1 calc R U P B 1
O4 O 0.804(3) 0.7575(15) 0.1223(6) 0.188(7) Uani 0.470(11) 1 d . . P A 1
O5 O 0.6853(12) 0.6463(8) 0.0256(4) 0.146(5) Uani 0.470(11) 1 d . . P A 1
O6 O 0.9534(12) 0.6504(8) 0.0615(6) 0.183(5) Uani 0.470(11) 1 d . . P A 1
Cl1 Cl 0.7968(13) 0.7420(7) 0.0579(3) 0.151(2) Uani 0.530(11) 1 d . . P A 2
O3A O 0.919(2) 0.8432(13) 0.0362(7) 0.153(5) Uani 0.530(11) 1 d . . P A 2
O4A O 0.8061(16) 0.6296(8) 0.0107(3) 0.170(4) Uani 0.530(11) 1 d . . P A 2
O5A O 0.862(2) 0.7143(15) 0.1214(6) 0.235(10) Uani 0.530(11) 1 d . . P A 2
O6A O 0.6380(14) 0.735(2) 0.0569(6) 0.274(8) Uani 0.530(11) 1 d . . P A 2
O7 O 1.1027(18) 0.5620(10) 0.0509(4) 0.217(5) Uani 0.5 1 d G . P C 2
H7A H 1.0864 0.5088 0.0152 0.326 Uiso 0.5 1 d G U P C 2
H7B H 1.0747 0.6303 0.0399 0.326 Uiso 0.5 1 d G U P C 2
N3A N 0.337(2) 0.4048(18) 0.2392(9) 0.0741(14) Uani 0.34(2) 1 d . . P B 2
C21' C 0.240(2) 0.403(2) 0.2894(15) 0.102(5) Uani 0.34(2) 1 d . . P B 2
H21' H 0.2669 0.3689 0.3282 0.123 Uiso 0.34(2) 1 calc R U P B 2
C22' C 0.107(2) 0.448(3) 0.2855(14) 0.110(9) Uani 0.34(2) 1 d . . P B 2
H22' H 0.0416 0.4443 0.3204 0.132 Uiso 0.34(2) 1 calc R U P B 2
C23' C 0.071(3) 0.5003(17) 0.2259(18) 0.115(8) Uani 0.34(2) 1 d . . P B 2
H23' H -0.0190 0.5328 0.2213 0.138 Uiso 0.34(2) 1 calc R U P B 2
C24' C 0.167(2) 0.5033(15) 0.1755(16) 0.103(6) Uani 0.34(2) 1 d . . P B 2
H24' H 0.1414 0.5322 0.1352 0.123 Uiso 0.34(2) 1 calc R U P B 2
C25' C 0.308(3) 0.461(2) 0.1863(14) 0.082(5) Uani 0.34(2) 1 d . . P B 2
C26' C 0.418(6) 0.472(4) 0.1361(16) 0.095(7) Uani 0.34(2) 1 d . . P B 2
H26C H 0.5057 0.5566 0.1439 0.114 Uiso 0.34(2) 1 calc R U P B 2
H26D H 0.3611 0.4653 0.0924 0.114 Uiso 0.34(2) 1 calc R U P B 2
C19' C 0.3560(17) 0.1104(14) 0.1423(8) 0.069(3) Uani 0.59(4) 1 d . . P B 2
C20' C 0.365(2) 0.2268(17) 0.1057(9) 0.080(3) Uani 0.59(4) 1 d . . P B 2
H20C H 0.2568 0.2377 0.0986 0.096 Uiso 0.59(4) 1 calc R U P B 2
H20D H 0.4023 0.2108 0.0626 0.096 Uiso 0.59(4) 1 calc R U P B 2
C18' C 0.309(3) -0.0254(19) 0.1103(10) 0.110(4) Uani 0.59(4) 1 d . . P B 2
H18' H 0.2832 -0.0391 0.0645 0.132 Uiso 0.59(4) 1 calc R U P B 2
C17' C 0.298(3) -0.1391(16) 0.1446(9) 0.131(5) Uani 0.59(4) 1 d . . P B 2
H17' H 0.2575 -0.2263 0.1222 0.157 Uiso 0.59(4) 1 calc R U P B 2
C16' C 0.348(2) -0.1222(15) 0.2110(9) 0.102(4) Uani 0.59(4) 1 d . . P B 2
H16' H 0.3527 -0.1957 0.2337 0.122 Uiso 0.59(4) 1 calc R U P B 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'
Cl Cl 0.3639 0.7018 '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
-3 -2 9 0.1832
-2 -5 8 0.1703
-1 -6 -2 0.1540
1 -7 3 0.1439
1 -6 6 0.1656
-5 4 -4 0.1800
6 -1 -1 0.1412
5 -2 2 0.1574
0 -3 12 0.2133
-6 1 1 0.1457
-5 2 -7 0.1747
4 2 3 0.1319
-4 -3 1 0.1398
3 3 5 0.1416
2 4 7 0.1494
-1 -6 1 0.1436
-1 4 -11 0.1748
0 6 -2 0.1924
0 5 7 0.1515
1 -7 1 0.1439
1 -6 -4 0.1677
-2 5 8 0.1737
4 -6 0 0.1656
4 -5 -5 0.1956
-3 6 -3 0.1935
4 -1 -9 0.2233
-5 1 4 0.1313
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
O1 Fe N4 98.98(6) . . ?
O1 Fe N1 178.71(6) . . ?
O1 Fe N3 90.3(2) . . ?
O1 Fe N2 100.93(6) . . ?
O1 Fe N3A 89.7(4) . . ?
O2 Fe O1 84.80(6) . . ?
O2 Fe N4 103.99(6) . . ?
O2 Fe N1 93.94(7) . . ?
O2 Fe N3 97.8(3) . . ?
O2 Fe N2 173.93(7) . . ?
O2 Fe N3A 109.5(5) . . ?
N4 Fe N2 77.27(7) . . ?
N4 Fe N3A 146.1(5) . . ?
N1 Fe N4 81.06(7) . . ?
N1 Fe N2 80.34(7) . . ?
N1 Fe N3A 91.0(4) . . ?
N3 Fe N4 157.0(3) . . ?
N3 Fe N1 90.1(2) . . ?
N3 Fe N2 80.3(3) . . ?
N2 Fe N3A 68.9(5) . . ?
O4 Cl2 O3 102.9(8) . . ?
O4 Cl2 O5 104.9(10) . . ?
O4 Cl2 O6 111.7(9) . . ?
O5 Cl2 O3 104.2(7) . . ?
O6 Cl2 O3 119.3(9) . . ?
O6 Cl2 O5 112.6(7) . . ?
C1 O1 Fe 111.51(11) . . ?
C2 O2 Fe 112.05(11) . . ?
C27 N4 Fe 125.20(15) . . ?
C27 N4 C31 119.0(2) . . ?
C31 N4 Fe 114.90(15) . . ?
C19 N1 Fe 120.6(11) . . ?
C19 N1 C15 113.8(11) . . ?
C15 N1 Fe 124.43(17) . . ?
C15 N1 C19' 122.0(6) . . ?
C19' N1 Fe 110.5(6) . . ?
C25 N3 Fe 113.1(7) . . ?
C21 N3 Fe 127.3(5) . . ?
C21 N3 C25 119.6(8) . . ?
C20 N2 Fe 103.8(10) . . ?
C20 N2 C26 107.8(14) . . ?
C32 N2 Fe 105.78(14) . . ?
C32 N2 C20 119.7(9) . . ?
C32 N2 C26 116.4(8) . . ?
C32 N2 C20' 106.4(8) . . ?
C26 N2 Fe 100.8(6) . . ?
C26' N2 Fe 114.5(13) . . ?
C26' N2 C32 104.9(17) . . ?
C26' N2 C20' 111.5(17) . . ?
C20' N2 Fe 112.9(7) . . ?
O1 C1 C2 114.97(17) . . ?
O1 C1 C6 123.85(17) . . ?
C6 C1 C2 121.19(17) . . ?
O2 C2 C1 115.30(16) . . ?
O2 C2 C3 122.64(18) . . ?
C3 C2 C1 122.06(19) . . ?
C1 C6 C7 122.09(18) . . ?
C5 C6 C1 115.4(2) . . ?
C5 C6 C7 122.4(2) . . ?
C2 C3 C11 121.2(2) . . ?
C4 C3 C2 115.5(2) . . ?
C4 C3 C11 123.2(2) . . ?
C6 C7 C10 111.3(2) . . ?
C8 C7 C6 110.88(17) . . ?
C8 C7 C10 107.5(2) . . ?
C8 C7 C9 109.4(2) . . ?
C9 C7 C6 109.2(2) . . ?
C9 C7 C10 108.5(2) . . ?
C3 C11 C13 109.2(2) . . ?
C3 C11 C14 111.3(2) . . ?
C13 C11 C14 107.1(2) . . ?
C12 C11 C3 110.2(2) . . ?
C12 C11 C13 109.7(3) . . ?
C12 C11 C14 109.3(3) . . ?
N4 C27 H27 119.0 . . ?
N4 C27 C28 122.1(3) . . ?
C28 C27 H27 119.0 . . ?
N1 C19 C20 110.3(18) . . ?
N1 C19 C18 133(2) . . ?
C18 C19 C20 117(2) . . ?
N3 C25 C26 114.6(11) . . ?
N3 C25 C24 121.8(8) . . ?
C24 C25 C26 123.3(9) . . ?
N4 C31 C32 114.4(2) . . ?
N4 C31 C30 121.1(3) . . ?
C30 C31 C32 124.5(3) . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.8(2) . . ?
C5 C4 H4 118.6 . . ?
C6 C5 H5 118.6 . . ?
C4 C5 C6 122.9(2) . . ?
C4 C5 H5 118.6 . . ?
N1 C15 H15 119.7 . . ?
N1 C15 H15A 119.2 . . ?
N1 C15 C16' 121.6(6) . . ?
C16 C15 N1 120.6(11) . . ?
C16 C15 H15 119.7 . . ?
C16' C15 H15A 119.2 . . ?
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 . . ?
N2 C20 C19 119(2) . . ?
N2 C20 H20A 107.6 . . ?
N2 C20 H20B 107.6 . . ?
C19 C20 H20A 107.6 . . ?
C19 C20 H20B 107.6 . . ?
H20A C20 H20B 107.1 . . ?
N2 C32 C31 109.61(18) . . ?
N2 C32 H32A 109.7 . . ?
N2 C32 H32B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
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 C26 C25 112.3(11) . . ?
N2 C26 H26A 109.1 . . ?
N2 C26 H26B 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
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 . . ?
N3 C21 H21 119.0 . . ?
N3 C21 C22 122.1(6) . . ?
C22 C21 H21 119.0 . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 119.0(3) . . ?
C29 C30 H30 120.5 . . ?
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 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 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(17) . . ?
C17 C16 H16 119.5 . . ?
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 . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 121.1(9) . . ?
C22 C23 H23 119.5 . . ?
C25 C24 H24 120.9 . . ?
C23 C24 C25 118.2(7) . . ?
C23 C24 H24 120.9 . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 117.1(8) . . ?
C23 C22 H22 121.5 . . ?
C19 C18 H18 124.5 . . ?
C19 C18 C17 111(3) . . ?
C17 C18 H18 124.5 . . ?
C16 C17 C18 121(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
O3A Cl1 O4A 97.5(10) . . ?
O3A Cl1 O5A 106.4(11) . . ?
O5A Cl1 O4A 104.5(13) . . ?
O6A Cl1 O3A 126.7(13) . . ?
O6A Cl1 O4A 106.5(10) . . ?
O6A Cl1 O5A 112.3(11) . . ?
H7A O7 H7B 104.5 . . ?
C21' N3A Fe 123.4(10) . . ?
C25' N3A Fe 117.2(13) . . ?
C25' N3A C21' 119.3(17) . . ?
N3A C21' H21' 118.6 . . ?
N3A C21' C22' 122.9(16) . . ?
C22' C21' H21' 118.6 . . ?
C21' C22' H22' 121.4 . . ?
C21' C22' C23' 117.1(18) . . ?
C23' C22' H22' 121.4 . . ?
C22' C23' H23' 119.9 . . ?
C24' C23' C22' 120.3(17) . . ?
C24' C23' H23' 119.9 . . ?
C23' C24' H24' 121.1 . . ?
C23' C24' C25' 117.8(17) . . ?
C25' C24' H24' 121.1 . . ?
N3A C25' C24' 122.0(19) . . ?
N3A C25' C26' 118.6(19) . . ?
C24' C25' C26' 119(2) . . ?
N2 C26' H26C 111.2 . . ?
N2 C26' H26D 111.2 . . ?
C25' C26' N2 103(2) . . ?
C25' C26' H26C 111.2 . . ?
C25' C26' H26D 111.2 . . ?
H26C C26' H26D 109.1 . . ?
N1 C19' C20' 122.2(11) . . ?
N1 C19' C18' 115.7(14) . . ?
C18' C19' C20' 122.1(13) . . ?
N2 C20' H20C 109.4 . . ?
N2 C20' H20D 109.4 . . ?
C19' C20' N2 111.1(12) . . ?
C19' C20' H20C 109.4 . . ?
C19' C20' H20D 109.4 . . ?
H20C C20' H20D 108.0 . . ?
C19' C18' H18' 118.5 . . ?
C17' C18' C19' 123.1(16) . . ?
C17' C18' H18' 118.5 . . ?
C18' C17' H17' 120.0 . . ?
C16' C17' C18' 120.1(14) . . ?
C16' C17' H17' 120.0 . . ?
C15 C16' H16' 121.4 . . ?
C17' C16' C15 117.2(11) . . ?
C17' C16' H16' 121.4 . . ?
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 O1 1.9157(14) . ?
Fe O2 1.8894(14) . ?
Fe N4 2.1543(17) . ?
Fe N1 2.1508(18) . ?
Fe N3 2.135(8) . ?
Fe N2 2.1709(18) . ?
Fe N3A 2.208(18) . ?
Cl2 O3 1.516(13) . ?
Cl2 O4 1.354(14) . ?
Cl2 O5 1.428(8) . ?
Cl2 O6 1.403(10) . ?
O1 C1 1.342(2) . ?
O2 C2 1.348(3) . ?
N4 C27 1.334(3) . ?
N4 C31 1.339(3) . ?
N1 C19 1.22(2) . ?
N1 C15 1.347(3) . ?
N1 C19' 1.410(16) . ?
N3 C25 1.336(10) . ?
N3 C21 1.315(13) . ?
N2 C20 1.50(3) . ?
N2 C32 1.480(4) . ?
N2 C26 1.51(2) . ?
N2 C26' 1.46(4) . ?
N2 C20' 1.500(17) . ?
C1 C2 1.423(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.398(3) . ?
C6 C7 1.532(3) . ?
C6 C5 1.389(3) . ?
C3 C11 1.532(3) . ?
C3 C4 1.377(4) . ?
C7 C8 1.521(3) . ?
C7 C10 1.542(4) . ?
C7 C9 1.525(4) . ?
C11 C13 1.535(3) . ?
C11 C12 1.521(5) . ?
C11 C14 1.545(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(4) . ?
C19 C20 1.57(3) . ?
C19 C18 1.29(3) . ?
C25 C26 1.514(19) . ?
C25 C24 1.387(17) . ?
C31 C32 1.504(4) . ?
C31 C30 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9300 . ?
C15 H15 0.9300 . ?
C15 H15A 0.9300 . ?
C15 C16 1.24(2) . ?
C15 C16' 1.467(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C29 1.350(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.402(13) . ?
C30 H30 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.33(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.352(15) . ?
C23 C22 1.378(12) . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.33(4) . ?
C17 H17 0.9300 . ?
Cl1 O3A 1.377(14) . ?
Cl1 O4A 1.465(13) . ?
Cl1 O5A 1.453(13) . ?
Cl1 O6A 1.343(15) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8498 . ?
N3A C21' 1.35(3) . ?
N3A C25' 1.31(2) . ?
C21' H21' 0.9300 . ?
C21' C22' 1.36(3) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.42(3) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.36(3) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.41(3) . ?
C25' C26' 1.42(4) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C19' C20' 1.45(2) . ?
C19' C18' 1.42(2) . ?
C20' H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C18' H18' 0.9300 . ?
C18' C17' 1.40(3) . ?
C17' H17' 0.9300 . ?
C17' C16' 1.37(2) . ?
C16' H16' 0.9300 . ?
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 O1 C1 C2 9.31(18) . . . . ?
Fe O1 C1 C6 -170.38(14) . . . . ?
Fe O2 C2 C1 -7.23(19) . . . . ?
Fe O2 C2 C3 172.35(15) . . . . ?
Fe N4 C27 C28 168.0(2) . . . . ?
Fe N4 C31 C32 10.1(2) . . . . ?
Fe N4 C31 C30 -170.57(19) . . . . ?
Fe N1 C19 C20 -15.3(19) . . . . ?
Fe N1 C19 C18 170.7(18) . . . . ?
Fe N1 C15 C16 -173.3(10) . . . . ?
Fe N1 C15 C16' -154.2(9) . . . . ?
Fe N1 C19' C20' -18.6(15) . . . . ?
Fe N1 C19' C18' 158.3(10) . . . . ?
Fe N3 C25 C26 -5.5(13) . . . . ?
Fe N3 C25 C24 -179.8(8) . . . . ?
Fe N3 C21 C22 179.8(7) . . . . ?
Fe N2 C20 C19 -25.6(18) . . . . ?
Fe N2 C32 C31 45.6(2) . . . . ?
Fe N2 C26 C25 -46.1(12) . . . . ?
Fe N2 C26' C25' -46(3) . . . . ?
Fe N2 C20' C19' -11.3(14) . . . . ?
Fe N3A C21' C22' -179.2(14) . . . . ?
Fe N3A C25' C24' 175.0(13) . . . . ?
Fe N3A C25' C26' -1(3) . . . . ?
O1 Fe O2 C2 9.75(12) . . . . ?
O1 C1 C2 O2 -1.5(2) . . . . ?
O1 C1 C2 C3 178.92(17) . . . . ?
O1 C1 C6 C7 4.2(3) . . . . ?
O1 C1 C6 C5 -178.15(19) . . . . ?
O2 C2 C3 C11 -0.4(3) . . . . ?
O2 C2 C3 C4 179.9(2) . . . . ?
N4 Fe O2 C2 107.74(12) . . . . ?
N4 C27 C28 C29 1.3(4) . . . . ?
N4 C31 C32 N2 -38.3(3) . . . . ?
N4 C31 C30 C29 1.5(4) . . . . ?
N1 Fe O2 C2 -170.51(12) . . . . ?
N1 C19 C20 N2 29(2) . . . . ?
N1 C19 C18 C17 0(3) . . . . ?
N1 C15 C16 C17 7(2) . . . . ?
N1 C15 C16' C17' -5.8(15) . . . . ?
N1 C19' C20' N2 20.4(18) . . . . ?
N1 C19' C18' C17' 3.4(19) . . . . ?
N3 Fe O2 C2 -79.9(2) . . . . ?
N3 C25 C26 N2 37.2(16) . . . . ?
N3 C25 C24 C23 -2.3(16) . . . . ?
N3 C21 C22 C23 2.6(15) . . . . ?
C1 C2 C3 C11 179.1(2) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C6 C7 C8 -59.9(3) . . . . ?
C1 C6 C7 C10 -179.4(2) . . . . ?
C1 C6 C7 C9 60.8(3) . . . . ?
C1 C6 C5 C4 -1.2(4) . . . . ?
C2 C1 C6 C7 -175.48(17) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
C2 C3 C11 C13 61.8(3) . . . . ?
C2 C3 C11 C12 -58.8(3) . . . . ?
C2 C3 C11 C14 179.8(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C6 C1 C2 O2 178.19(16) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C7 C6 C5 C4 176.4(2) . . . . ?
C11 C3 C4 C5 -178.1(2) . . . . ?
C27 N4 C31 C32 179.6(2) . . . . ?
C27 N4 C31 C30 -1.1(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C19 N1 C15 C16 -5.9(13) . . . . ?
C19 C18 C17 C16 1(3) . . . . ?
C25 N3 C21 C22 -1.3(15) . . . . ?
C31 N4 C27 C28 -0.3(4) . . . . ?
C4 C3 C11 C13 -118.6(3) . . . . ?
C4 C3 C11 C12 120.8(3) . . . . ?
C4 C3 C11 C14 -0.6(4) . . . . ?
C5 C6 C7 C8 122.6(3) . . . . ?
C5 C6 C7 C10 3.1(3) . . . . ?
C5 C6 C7 C9 -116.7(3) . . . . ?
C15 N1 C19 C20 176.8(12) . . . . ?
C15 N1 C19 C18 3(3) . . . . ?
C15 N1 C19' C20' -179.5(11) . . . . ?
C15 N1 C19' C18' -2.6(14) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C20 N2 C32 C31 -70.9(13) . . . . ?
C20 N2 C26 C25 62.4(15) . . . . ?
C20 C19 C18 C17 -174.0(18) . . . . ?
C32 N2 C20 C19 91.9(15) . . . . ?
C32 N2 C26 C25 -159.9(8) . . . . ?
C32 N2 C26' C25' -161.5(18) . . . . ?
C32 N2 C20' C19' 104.3(11) . . . . ?
C32 C31 C30 C29 -179.2(3) . . . . ?
C26 N2 C20 C19 -132.0(17) . . . . ?
C26 N2 C32 C31 156.5(7) . . . . ?
C26 C25 C24 C23 -176.1(11) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C21 N3 C25 C26 175.4(11) . . . . ?
C21 N3 C25 C24 1.2(17) . . . . ?
C30 C31 C32 N2 142.4(2) . . . . ?
C24 C25 C26 N2 -148.6(11) . . . . ?
C24 C23 C22 C21 -3.7(16) . . . . ?
C22 C23 C24 C25 3.6(15) . . . . ?
C18 C19 C20 N2 -156.3(15) . . . . ?
N3A Fe O2 C2 -78.0(5) . . . . ?
N3A C21' C22' C23' -1(3) . . . . ?
N3A C25' C26' N2 29(3) . . . . ?
C21' N3A C25' C24' -9(3) . . . . ?
C21' N3A C25' C26' 175(2) . . . . ?
C21' C22' C23' C24' 0(3) . . . . ?
C22' C23' C24' C25' -4(2) . . . . ?
C23' C24' C25' N3A 9(3) . . . . ?
C23' C24' C25' C26' -176(2) . . . . ?
C24' C25' C26' N2 -147(2) . . . . ?
C25' N3A C21' C22' 5(3) . . . . ?
C26' N2 C32 C31 167.0(14) . . . . ?
C26' N2 C20' C19' -141.8(19) . . . . ?
C19' N1 C15 C16' 3.9(10) . . . . ?
C19' C18' C17' C16' -6(2) . . . . ?
C20' N2 C32 C31 -74.7(7) . . . . ?
C20' N2 C26' C25' 84(2) . . . . ?
C20' C19' C18' C17' -179.7(14) . . . . ?
C18' C19' C20' N2 -156.3(11) . . . . ?
C18' C17' C16' C15 7(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
-3.4931 -1.7300 9.4585 0.1486 -0.7904 0.5943
-1.5428 -4.6520 8.1928 0.4599 -0.4332 0.7751
-0.9574 -5.7933 -1.5778 0.9568 -0.1245 0.2626
1.1714 -6.6200 2.9230 0.7326 0.1380 0.6665
1.3614 -6.1640 6.1781 0.5263 0.0999 0.8444
-4.6713 4.3798 -4.2796 -0.0896 -0.6973 -0.7112
5.5517 -1.3786 -1.4569 -0.1806 0.9671 0.1794
5.3909 -2.4810 2.3689 -0.1610 0.8585 0.4869
-0.2372 -3.4603 11.7192 0.0519 -0.2895 0.9558
-5.5592 1.4539 1.2159 0.1799 -0.9632 -0.1997
-4.6122 1.9120 -6.6409 0.3474 -0.6354 -0.6896
4.3732 1.8398 2.8536 -0.7127 0.6745 0.1928
-3.9607 -3.1102 0.7630 0.7196 -0.6819 0.1313
3.1380 3.1739 4.9280 -0.8863 0.4212 0.1924
1.6249 4.1128 6.7566 -0.9727 0.1267 0.1946
-0.6132 -6.1473 0.7869 0.8880 -0.1170 0.4447
-1.4112 3.7979 -11.2188 0.0092 0.0010 -1.0000
0.3806 6.2526 -2.2580 -0.8274 0.1093 -0.5508
-0.1172 4.8969 7.4452 -0.9748 -0.1819 0.1290
1.0342 -6.6600 1.2742 0.8132 0.1503 0.5622
0.5452 -6.0385 -3.9594 0.9673 0.1798 0.1788
-1.8169 5.0232 7.8174 -0.8747 -0.4763 0.0894
3.6288 -6.1279 0.0959 0.5816 0.6123 0.5356
3.5757 -5.3200 -5.2754 0.6806 0.7181 0.1449
-3.3878 6.1215 -3.0836 -0.4830 -0.5076 -0.7135
4.3389 -0.7732 -8.9378 0.1198 0.9229 -0.3659
-5.3110 0.5126 4.0591 0.1831 -0.9819 0.0488
