#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:16:47 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569266.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_1569266
loop_
_publ_author_name
'Díaz-Torres, Raúl'
'Chastanet, Guillaume'
'Collet, Eric'
'Trzop, Elzbieta'
'Harding, Phimphaka'
'Harding, David J.'
_publ_section_title
;
 Bidirectional photoswitchability in an iron(iii) spin crossover complex:
 symmetry-breaking and solvent effects.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              7185
_journal_page_last               7191
_journal_paper_doi               10.1039/d3sc01495a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'2(C16 H10 Fe0.5 I N2 O), 2(N0.5 O1.5), 4(C0.5 H2 O0.5)'
_chemical_formula_sum            'C34 H28 Fe I2 N5 O7'
_chemical_formula_weight         928.26
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.9059(9)
_cell_angle_beta                 107.5608(12)
_cell_angle_gamma                99.8600(11)
_cell_formula_units_Z            4
_cell_length_a                   12.73249(18)
_cell_length_b                   13.82045(16)
_cell_length_c                   20.0000(2)
_cell_measurement_reflns_used    26528
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      68.4480
_cell_measurement_theta_min      3.6810
_cell_volume                     3292.26(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   2.00   0.50    0.20    --  -40.91 114.00-179.00  168
  2  ω   -111.00 -41.00   0.50    0.20    --  -40.91-177.00 -47.00  140
  3  ω   -116.00 -37.00   0.50    0.20    --  -40.91 177.00 -42.00  158
  4  ω     -2.00  83.00   0.50    0.20    --   40.91-114.00  89.00  170
  5  ω     37.00 116.00   0.50    0.20    --   40.91-177.00 -47.00  158
  6  ω     82.00 157.00   0.50    0.80    --   96.59 114.00-179.00  150
  7  ω     37.00 150.00   0.50    0.80    --   96.59-177.00 -47.00  226
  8  ω     31.00 108.00   0.50    0.80    --   96.59-114.00  89.00  154
  9  ω     41.00 145.00   0.50    0.80    --   96.59 177.00 -42.00  208
 10  ω   -105.00 -29.00   0.50    0.20    --  -40.91 -37.00 -30.00  152
 11  ω   -105.00 -29.00   0.50    0.20    --  -40.91 -37.00-120.00  152
 12  ω    -61.00  23.00   0.50    0.20    --  -40.91  63.00 120.00  168
 13  ω   -105.00 -29.00   0.50    0.20    --  -40.91 -37.00  90.00  152
 14  ω    -61.00  23.00   0.50    0.20    --  -40.91  63.00-150.00  168
 15  ω    -57.00  22.00   0.50    0.20    --  -40.91  50.00-150.00  158
 16  ω    -53.00  23.00   0.50    0.20    --  -40.91  37.00 120.00  152
 17  ω    -22.00  57.00   0.50    0.20    --   40.91 -50.00 -30.00  158
 18  ω    -23.00  61.00   0.50    0.20    --   40.91 -63.00-120.00  168
 19  ω     29.00 105.00   0.50    0.20    --   40.91  37.00 -60.00  152
 20  ω     21.00 105.00   0.50    0.20    --   40.91  63.00 -30.00  168
 21  ω    -23.00  53.00   0.50    0.20    --   40.91 -37.00 -60.00  152
 22  ω     40.00 112.00   0.50    0.20    --   40.91 177.00 -42.00  144
 23  ω     14.00  97.00   0.50    0.20    --   40.91-138.00   0.00  166
 24  ω     32.00 109.00   0.50    0.20    --   40.91  25.00  60.00  154
 25  ω     26.00 110.00   0.50    0.80    --   96.59 -17.00-120.00  168
 26  ω     33.00 126.00   0.50    0.80    --   96.59-144.00  90.00  186
 27  ω     81.00 157.00   0.50    0.80    --   96.59 117.00-150.00  152
 28  ω     81.00 157.00   0.50    0.80    --   96.59 117.00 -30.00  152
 29  ω     32.00 122.00   0.50    0.80    --   96.59 -77.00  90.00  180
 30  ω    102.00 157.00   0.50    0.80    --   96.59  96.00 150.00  110
 31  ω     29.00  93.00   0.50    0.80    --   96.59 -96.00  90.00  128
 32  ω     48.00 108.00   0.50    0.80    --   96.59 -68.00-120.00  120
 33  ω     56.00 105.00   0.50    0.80    --   96.59 -33.00   0.00   98
 34  ω     41.00  85.00   0.50    0.80    --   96.59-117.00  30.00   88
 35  ω     38.00 105.00   0.50    0.80    --   96.59 -25.00  90.00  134
 36  ω     80.00 109.00   0.50    0.80    --   96.59-117.00   0.00   58
 37  ω     33.00 109.00   0.50    0.80    --   96.59-117.00 -90.00  152
 38  ω     58.00  98.00   0.50    0.80    --   96.59 -33.00-120.00   80
 39  ω     29.00  85.00   0.50    0.80    --   96.59 -25.00-180.00  112
 40  ω    106.00 148.00   0.50    0.80    --   96.59  96.00-150.00   84
 41  ω    102.00 156.00   0.50    0.80    --   96.59  50.00-150.00  108
 42  ω     64.00 104.00   0.50    0.80    --   96.59 -96.00 -90.00   80
 43  ω    101.00 126.00   0.50    0.80    --   96.59-144.00-120.00   50
 44  ω    103.00 150.00   0.50    0.80    --   96.59  96.00  60.00   94
 45  ω     62.00  88.00   0.50    0.80    --   96.59-144.00-120.00   52
 46  ω     90.00 156.00   0.50    0.80    --   96.59  33.00 150.00  132
 47  ω     78.00 114.00   0.50    0.80    --   96.59 -59.00 -90.00   72
 48  ω     33.00  67.00   0.50    0.80    --   96.59 -59.00 -90.00   68
 49  ω     81.00 156.00   0.50    0.80    --   96.59 144.00 150.00  150
 50  ω    125.00 151.00   0.50    0.80    --   96.59  96.00 -90.00   52
 51  ω     28.00  54.00   0.50    0.80    --   96.59 -96.00 -90.00   52
 52  ω     38.00 113.00   0.50    0.80    --   96.59 -50.00  60.00  150
 53  ω     69.00 139.00   0.50    0.80    --   96.59   8.00 150.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0153842000
_diffrn_orient_matrix_UB_12      -0.0699640000
_diffrn_orient_matrix_UB_13      0.0561247000
_diffrn_orient_matrix_UB_21      -0.0420759000
_diffrn_orient_matrix_UB_22      -0.0879968000
_diffrn_orient_matrix_UB_23      -0.0567753000
_diffrn_orient_matrix_UB_31      0.1212584000
_diffrn_orient_matrix_UB_32      -0.0163702000
_diffrn_orient_matrix_UB_33      0.0144202000
_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  0.1165
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.602
_diffrn_reflns_theta_min         2.327
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.889
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.091
_refine_diff_density_max         3.462
_refine_diff_density_min         -2.421
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10730
_reflns_number_total             12042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01495a2.cif
_cod_data_source_block           rdt54c-100k-new
_cod_depositor_comments
'Adding full bibliography for 1569262--1569271.cif.'
_cod_database_code               1569266
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         C34H28FeI2N5O7
_chemical_oxdiff_usercomment     'From RT to 100K'
_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 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 C59, C60, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C26(H26),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C42(H42), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C53(H53), C54(H54), C55(H55), C58(H58), C60(H60), C62(H62), C63(H63)
3.b Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C)
3.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9), O13(H13), O14(H14A)
;
_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 2.959
_oxdiff_exptl_absorpt_empirical_full_min 0.519
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
I1 I 0.11329(3) 0.88577(3) 1.31258(2) 0.02460(13) Uani 1 1 d . . . . .
I2 I 0.54062(3) 1.35433(3) 0.86850(2) 0.02293(13) Uani 1 1 d . . . . .
Fe1 Fe 0.20249(6) 0.89780(6) 0.95530(4) 0.01254(19) Uani 1 1 d . . . . .
O1 O 0.2844(3) 0.9123(3) 1.0515(2) 0.0173(8) Uani 1 1 d . . . . .
O2 O 0.2024(3) 1.0336(3) 0.9502(2) 0.0161(8) Uani 1 1 d . . . . .
N1 N 0.1096(4) 0.8760(3) 0.8546(3) 0.0142(9) Uani 1 1 d . . . . .
N2 N 0.0570(4) 0.8848(3) 0.9707(2) 0.0134(9) Uani 1 1 d . . . . .
N3 N 0.2044(4) 0.7547(4) 0.9556(3) 0.0166(10) Uani 1 1 d . . . . .
N4 N 0.3433(4) 0.9038(3) 0.9349(2) 0.0142(9) Uani 1 1 d . . . . .
C1 C 0.1421(5) 0.8726(4) 0.7976(3) 0.0173(11) Uani 1 1 d . . . . .
H1 H 0.219763 0.876988 0.803665 0.021 Uiso 1 1 calc R U . . .
C2 C 0.0675(5) 0.8629(4) 0.7289(3) 0.0193(12) Uani 1 1 d . . . . .
H2 H 0.094820 0.861076 0.689721 0.023 Uiso 1 1 calc R U . . .
C3 C -0.0452(5) 0.8561(4) 0.7186(3) 0.0192(12) Uani 1 1 d . . . . .
H3 H -0.096656 0.850518 0.672370 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0835(5) 0.8575(4) 0.7782(3) 0.0184(12) Uani 1 1 d . . . . .
C5 C -0.1979(5) 0.8490(4) 0.7739(3) 0.0210(12) Uani 1 1 d . . . . .
H5 H -0.254040 0.842357 0.729269 0.025 Uiso 1 1 calc R U . . .
C6 C -0.2275(5) 0.8503(5) 0.8347(3) 0.0237(13) Uani 1 1 d . . . . .
H6 H -0.304546 0.843198 0.831127 0.028 Uiso 1 1 calc R U . . .
C7 C -0.1473(5) 0.8619(4) 0.9017(3) 0.0184(12) Uani 1 1 d . . . . .
H7 H -0.169706 0.863506 0.942876 0.022 Uiso 1 1 calc R U . . .
C8 C -0.0352(5) 0.8710(4) 0.9070(3) 0.0149(11) Uani 1 1 d . . . . .
C9 C -0.0041(5) 0.8684(4) 0.8456(3) 0.0146(11) Uani 1 1 d . . . . .
C10 C 0.0409(4) 0.8878(4) 1.0316(3) 0.0144(11) Uani 1 1 d . . . . .
H10 H -0.033930 0.884205 1.032395 0.017 Uiso 1 1 calc R U . . .
C11 C 0.1266(4) 0.8960(4) 1.0973(3) 0.0146(9) Uani 1 1 d . . . . .
C12 C 0.0914(5) 0.8902(4) 1.1576(3) 0.0170(10) Uani 1 1 d . . . . .
H12 H 0.013699 0.882534 1.152412 0.020 Uiso 1 1 calc R U . . .
C13 C 0.1664(5) 0.8954(4) 1.2234(3) 0.0192(10) Uani 1 1 d . . . . .
C14 C 0.2823(5) 0.9075(5) 1.2312(3) 0.0219(11) Uani 1 1 d . . . . .
H14 H 0.335465 0.912213 1.276836 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3178(5) 0.9125(5) 1.1729(3) 0.0214(11) Uani 1 1 d . . . . .
H15 H 0.395786 0.919927 1.179189 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2430(5) 0.9071(4) 1.1041(3) 0.0169(10) Uani 1 1 d . . . . .
C17 C 0.1310(5) 0.6831(4) 0.9684(3) 0.0172(11) Uani 1 1 d . . . . .
H17 H 0.066329 0.699181 0.976947 0.021 Uiso 1 1 calc R U . . .
C18 C 0.1449(5) 0.5855(5) 0.9699(4) 0.0234(13) Uani 1 1 d . . . . .
H18 H 0.090936 0.536384 0.979755 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2376(5) 0.5607(4) 0.9569(3) 0.0219(12) Uani 1 1 d . . . . .
H19 H 0.248275 0.494298 0.958425 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3170(5) 0.6338(5) 0.9414(3) 0.0209(12) Uani 1 1 d . . . . .
C21 C 0.4158(5) 0.6172(5) 0.9278(3) 0.0231(13) Uani 1 1 d . . . . .
H21 H 0.431216 0.552339 0.927185 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4888(5) 0.6936(5) 0.9156(3) 0.0236(13) Uani 1 1 d . . . . .
H22 H 0.554404 0.681188 0.906231 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4689(5) 0.7906(4) 0.9165(3) 0.0199(12) Uani 1 1 d . . . . .
H23 H 0.520604 0.843039 0.907793 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3746(5) 0.8091(4) 0.9300(3) 0.0161(11) Uani 1 1 d . . . . .
C25 C 0.2986(4) 0.7311(4) 0.9425(3) 0.0152(11) Uani 1 1 d . . . . .
C26 C 0.4062(4) 0.9833(4) 0.9252(3) 0.0162(11) Uani 1 1 d . . . . .
H26 H 0.475454 0.976993 0.918302 0.019 Uiso 1 1 calc R U . . .
C27 C 0.3789(4) 1.0789(4) 0.9242(3) 0.0147(10) Uani 1 1 d . . . . .
C28 C 0.4533(5) 1.1542(4) 0.9069(3) 0.0178(10) Uani 1 1 d . . . . .
H28 H 0.519355 1.140059 0.899149 0.021 Uiso 1 1 calc R U . . .
C29 C 0.4313(5) 1.2474(4) 0.9011(3) 0.0175(10) Uani 1 1 d . . . . .
C30 C 0.3386(5) 1.2706(4) 0.9166(3) 0.0204(11) Uani 1 1 d . . . . .
H30 H 0.326484 1.336591 0.915790 0.024 Uiso 1 1 calc R U . . .
C31 C 0.2642(5) 1.1978(4) 0.9332(3) 0.0186(10) Uani 1 1 d . . . . .
H31 H 0.200665 1.214474 0.942996 0.022 Uiso 1 1 calc R U . . .
C32 C 0.2799(5) 1.1002(4) 0.9361(3) 0.0169(10) Uani 1 1 d . . . . .
I3 I 0.07265(3) 0.35761(3) 0.81625(2) 0.02466(13) Uani 1 1 d . . . . .
I4 I 0.56501(3) 0.84227(3) 0.35551(2) 0.02365(13) Uani 1 1 d . . . . .
Fe2 Fe 0.20756(6) 0.40913(6) 0.46725(5) 0.01288(19) Uani 1 1 d . . . . .
O3 O 0.2691(3) 0.4209(3) 0.5678(2) 0.0200(9) Uani 1 1 d . . . . .
O4 O 0.2297(3) 0.5479(3) 0.4582(2) 0.0182(8) Uani 1 1 d . . . . .
N5 N 0.1000(4) 0.3874(3) 0.3593(3) 0.0155(9) Uani 1 1 d . . . . .
N6 N 0.0463(4) 0.3859(3) 0.4781(3) 0.0150(9) Uani 1 1 d . . . . .
N7 N 0.2131(4) 0.2553(4) 0.4641(3) 0.0165(10) Uani 1 1 d . . . . .
N8 N 0.3520(4) 0.4042(4) 0.4377(2) 0.0145(9) Uani 1 1 d . . . . .
C33 C 0.1320(5) 0.3900(4) 0.3024(3) 0.0179(11) Uani 1 1 d . . . . .
H33 H 0.209668 0.396107 0.307861 0.021 Uiso 1 1 calc R U . . .
C34 C 0.0556(5) 0.3840(4) 0.2334(3) 0.0206(12) Uani 1 1 d . . . . .
H34 H 0.081760 0.385751 0.193617 0.025 Uiso 1 1 calc R U . . .
C35 C -0.0555(5) 0.3758(4) 0.2252(3) 0.0213(12) Uani 1 1 d . . . . .
H35 H -0.107621 0.373330 0.179469 0.026 Uiso 1 1 calc R U . . .
C36 C -0.0933(5) 0.3710(4) 0.2845(3) 0.0184(11) Uani 1 1 d . . . . .
C37 C -0.2083(5) 0.3598(4) 0.2806(3) 0.0221(13) Uani 1 1 d . . . . .
H37 H -0.264373 0.355096 0.236084 0.027 Uiso 1 1 calc R U . . .
C38 C -0.2383(5) 0.3558(5) 0.3409(3) 0.0227(13) Uani 1 1 d . . . . .
H38 H -0.315360 0.347609 0.337717 0.027 Uiso 1 1 calc R U . . .
C39 C -0.1567(5) 0.3635(4) 0.4074(3) 0.0185(11) Uani 1 1 d . . . . .
H39 H -0.179468 0.360634 0.448455 0.022 Uiso 1 1 calc R U . . .
C40 C -0.0449(4) 0.3751(4) 0.4138(3) 0.0140(10) Uani 1 1 d . . . . .
C41 C -0.0131(4) 0.3774(4) 0.3516(3) 0.0137(11) Uani 1 1 d . . . . .
C42 C 0.0257(4) 0.3804(4) 0.5382(3) 0.0154(11) Uani 1 1 d . . . . .
H42 H -0.050759 0.372298 0.536356 0.018 Uiso 1 1 calc R U . . .
C43 C 0.1061(5) 0.3854(4) 0.6061(3) 0.0160(10) Uani 1 1 d . . . . .
C44 C 0.0632(5) 0.3717(4) 0.6634(3) 0.0200(10) Uani 1 1 d . . . . .
H44 H -0.015514 0.361023 0.655134 0.024 Uiso 1 1 calc R U . . .
C45 C 0.1338(5) 0.3736(4) 0.7304(3) 0.0202(10) Uani 1 1 d . . . . .
C46 C 0.2509(5) 0.3896(5) 0.7426(3) 0.0234(11) Uani 1 1 d . . . . .
H46 H 0.299964 0.390001 0.789095 0.028 Uiso 1 1 calc R U . . .
C47 C 0.2944(5) 0.4046(5) 0.6878(3) 0.0226(11) Uani 1 1 d . . . . .
H47 H 0.373469 0.415913 0.697257 0.027 Uiso 1 1 calc R U . . .
C48 C 0.2242(5) 0.4036(4) 0.6179(3) 0.0183(10) Uani 1 1 d . . . . .
C49 C 0.1406(4) 0.1833(4) 0.4782(3) 0.0172(11) Uani 1 1 d . . . . .
H49 H 0.077307 0.199946 0.488353 0.021 Uiso 1 1 calc R U . . .
C50 C 0.1528(5) 0.0855(4) 0.4789(3) 0.0209(12) Uani 1 1 d . . . . .
H50 H 0.099176 0.037199 0.489779 0.025 Uiso 1 1 calc R U . . .
C51 C 0.2428(5) 0.0588(4) 0.4637(3) 0.0197(12) Uani 1 1 d . . . . .
H51 H 0.252501 -0.007870 0.464266 0.024 Uiso 1 1 calc R U . . .
C52 C 0.3215(5) 0.1332(4) 0.4469(3) 0.0176(11) Uani 1 1 d . . . . .
C53 C 0.4173(5) 0.1140(5) 0.4313(3) 0.0212(12) Uani 1 1 d . . . . .
H53 H 0.431319 0.048680 0.430944 0.025 Uiso 1 1 calc R U . . .
C54 C 0.4898(5) 0.1886(5) 0.4167(3) 0.0211(12) Uani 1 1 d . . . . .
H54 H 0.553318 0.174437 0.405536 0.025 Uiso 1 1 calc R U . . .
C55 C 0.4719(5) 0.2873(4) 0.4180(3) 0.0196(12) Uani 1 1 d . . . . .
H55 H 0.523490 0.338456 0.407911 0.023 Uiso 1 1 calc R U . . .
C56 C 0.3801(5) 0.3089(4) 0.4338(3) 0.0150(11) Uani 1 1 d . . . . .
C57 C 0.3034(4) 0.2305(4) 0.4486(3) 0.0151(11) Uani 1 1 d . . . . .
C58 C 0.4148(4) 0.4801(4) 0.4236(3) 0.0143(11) Uani 1 1 d . . . . .
H58 H 0.481369 0.469526 0.414767 0.017 Uiso 1 1 calc R U . . .
C59 C 0.3927(4) 0.5779(4) 0.4201(3) 0.0143(9) Uani 1 1 d . . . . .
C60 C 0.4684(5) 0.6474(4) 0.3980(3) 0.0182(10) Uani 1 1 d . . . . .
H60 H 0.529914 0.627578 0.387414 0.022 Uiso 1 1 calc R U . . .
C61 C 0.4536(5) 0.7423(4) 0.3920(3) 0.0191(10) Uani 1 1 d . . . . .
C62 C 0.3640(5) 0.7728(5) 0.4070(3) 0.0220(11) Uani 1 1 d . . . . .
H62 H 0.353836 0.838998 0.401924 0.026 Uiso 1 1 calc R U . . .
C63 C 0.2899(5) 0.7072(4) 0.4293(3) 0.0206(11) Uani 1 1 d . . . . .
H63 H 0.229833 0.729326 0.440285 0.025 Uiso 1 1 calc R U . . .
C64 C 0.3012(4) 0.6091(4) 0.4361(3) 0.0167(10) Uani 1 1 d . . . . .
O5 O 0.1164(4) 0.9095(3) 0.5828(2) 0.0253(9) Uani 1 1 d . . . . .
O6 O 0.2655(4) 0.8712(4) 0.5648(3) 0.0370(12) Uani 1 1 d . . . . .
O7 O 0.1031(4) 0.8270(3) 0.4857(3) 0.0284(10) Uani 1 1 d . . . . .
N9 N 0.1635(4) 0.8687(4) 0.5447(3) 0.0205(11) Uani 1 1 d . . . . .
O8 O 0.2632(4) 1.0348(3) 0.6937(3) 0.0262(10) Uani 1 1 d . . . . .
H8 H 0.221932 1.000456 0.656682 0.039 Uiso 1 1 calc R U . . .
C65 C 0.2055(7) 1.1063(5) 0.7118(5) 0.043(2) Uani 1 1 d . . . . .
H65A H 0.175864 1.141512 0.670620 0.064 Uiso 1 1 calc R U . . .
H65B H 0.257657 1.153292 0.750049 0.064 Uiso 1 1 calc R U . . .
H65C H 0.143500 1.073208 0.727208 0.064 Uiso 1 1 calc R U . . .
O9 O 0.4093(4) 0.9416(4) 0.7852(2) 0.0294(10) Uani 1 1 d . . . . .
H9 H 0.362038 0.972962 0.761453 0.044 Uiso 1 1 calc R U . . .
C66 C 0.4412(6) 0.8814(6) 0.7393(4) 0.0332(16) Uani 1 1 d . . . . .
H66A H 0.376885 0.857725 0.697235 0.050 Uiso 1 1 calc R U . . .
H66B H 0.466556 0.824966 0.763305 0.050 Uiso 1 1 calc R U . . .
H66C H 0.502387 0.919719 0.725580 0.050 Uiso 1 1 calc R U . . .
O10 O 0.1247(3) 0.4171(4) 0.0877(2) 0.0261(10) Uani 1 1 d . . . . .
O11 O 0.0992(4) 0.3254(3) -0.0076(2) 0.0253(9) Uani 1 1 d . . . . .
O12 O 0.2671(4) 0.3746(4) 0.0631(3) 0.0350(12) Uani 1 1 d . . . . .
N10 N 0.1639(4) 0.3712(4) 0.0475(3) 0.0209(11) Uani 1 1 d . . . . .
O13 O 0.2865(4) 0.5383(3) 0.1945(3) 0.0296(10) Uani 1 1 d . . . . .
H13 H 0.240848 0.503466 0.158995 0.044 Uiso 1 1 calc R U . . .
C67 C 0.2398(6) 0.6178(6) 0.2110(4) 0.0375(17) Uani 1 1 d . . . . .
H67A H 0.193967 0.639588 0.167477 0.056 Uiso 1 1 calc R U . . .
H67B H 0.300233 0.672490 0.236435 0.056 Uiso 1 1 calc R U . . .
H67C H 0.192788 0.596664 0.240638 0.056 Uiso 1 1 calc R U . . .
O14 O 0.4224(5) 0.4390(4) 0.2861(3) 0.0449(14) Uani 1 1 d . . . . .
H14A H 0.375936 0.471588 0.263094 0.067 Uiso 1 1 calc R U . . .
C68 C 0.4503(6) 0.3774(6) 0.2393(4) 0.0363(17) Uani 1 1 d . . . . .
H68A H 0.462725 0.315441 0.259917 0.054 Uiso 1 1 calc R U . . .
H68B H 0.518826 0.410416 0.230562 0.054 Uiso 1 1 calc R U . . .
H68C H 0.388755 0.363591 0.194729 0.054 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
0 5 -4 0.0822
0 -5 4 0.0822
-5 1 1 0.2608
0 -4 -5 0.0297
0 4 5 0.0612
-5 -1 4 0.2322
5 -1 -2 0.2546
5 -2 0 0.2541
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 Fe1 O2 93.95(18) . . ?
O1 Fe1 N1 176.67(19) . . ?
O1 Fe1 N2 94.60(18) . . ?
O1 Fe1 N3 88.40(19) . . ?
O1 Fe1 N4 88.28(18) . . ?
O2 Fe1 N1 88.34(18) . . ?
O2 Fe1 N2 87.63(17) . . ?
O2 Fe1 N3 176.80(19) . . ?
O2 Fe1 N4 94.67(18) . . ?
N2 Fe1 N1 83.06(19) . . ?
N2 Fe1 N3 94.35(19) . . ?
N3 Fe1 N1 89.4(2) . . ?
N4 Fe1 N1 93.95(19) . . ?
N4 Fe1 N2 176.2(2) . . ?
N4 Fe1 N3 83.22(19) . . ?
C16 O1 Fe1 126.6(3) . . ?
C32 O2 Fe1 126.4(3) . . ?
C1 N1 Fe1 129.1(4) . . ?
C1 N1 C9 118.3(5) . . ?
C9 N1 Fe1 112.5(4) . . ?
C8 N2 Fe1 113.5(4) . . ?
C10 N2 Fe1 125.4(4) . . ?
C10 N2 C8 121.1(4) . . ?
C17 N3 Fe1 128.6(4) . . ?
C17 N3 C25 118.6(5) . . ?
C25 N3 Fe1 112.7(4) . . ?
C24 N4 Fe1 113.7(4) . . ?
C26 N4 Fe1 125.7(4) . . ?
C26 N4 C24 120.5(5) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(5) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 123.7(5) . . ?
C9 C4 C3 118.7(5) . . ?
C9 C4 C5 117.6(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 N2 126.3(5) . . ?
C7 C8 C9 119.5(5) . . ?
C9 C8 N2 114.2(5) . . ?
N1 C9 C4 121.4(5) . . ?
N1 C9 C8 116.6(5) . . ?
C8 C9 C4 122.0(5) . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C11 124.9(5) . . ?
C11 C10 H10 117.6 . . ?
C10 C11 C16 123.5(5) . . ?
C12 C11 C10 116.5(5) . . ?
C12 C11 C16 120.0(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 I1 121.2(4) . . ?
C12 C13 C14 119.3(6) . . ?
C14 C13 I1 119.5(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(5) . . ?
C16 C15 H15 118.7 . . ?
O1 C16 C11 124.9(5) . . ?
O1 C16 C15 118.4(5) . . ?
C15 C16 C11 116.7(5) . . ?
N3 C17 H17 118.6 . . ?
N3 C17 C18 122.8(5) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(6) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 125.1(6) . . ?
C25 C20 C19 117.2(5) . . ?
C25 C20 C21 117.6(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 N4 126.8(5) . . ?
C23 C24 C25 119.7(5) . . ?
C25 C24 N4 113.5(5) . . ?
N3 C25 C20 121.8(5) . . ?
N3 C25 C24 116.8(5) . . ?
C24 C25 C20 121.3(5) . . ?
N4 C26 H26 117.6 . . ?
N4 C26 C27 124.7(5) . . ?
C27 C26 H26 117.6 . . ?
C26 C27 C32 123.9(5) . . ?
C28 C27 C26 116.2(5) . . ?
C28 C27 C32 119.8(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 I2 118.6(4) . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 I2 121.1(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
O2 C32 C27 124.4(5) . . ?
O2 C32 C31 118.1(5) . . ?
C31 C32 C27 117.4(5) . . ?
O3 Fe2 N5 166.03(18) . . ?
O3 Fe2 N6 88.72(18) . . ?
O3 Fe2 N7 90.27(18) . . ?
O3 Fe2 N8 100.99(17) . . ?
O4 Fe2 O3 95.51(18) . . ?
O4 Fe2 N5 88.10(18) . . ?
O4 Fe2 N6 99.89(17) . . ?
O4 Fe2 N7 165.83(17) . . ?
O4 Fe2 N8 88.85(18) . . ?
N6 Fe2 N5 77.36(18) . . ?
N6 Fe2 N7 93.15(18) . . ?
N6 Fe2 N8 166.32(19) . . ?
N7 Fe2 N5 89.38(18) . . ?
N8 Fe2 N5 92.55(18) . . ?
N8 Fe2 N7 77.34(18) . . ?
C48 O3 Fe2 132.8(4) . . ?
C64 O4 Fe2 133.5(4) . . ?
C33 N5 Fe2 126.8(4) . . ?
C33 N5 C41 118.7(5) . . ?
C41 N5 Fe2 114.3(4) . . ?
C40 N6 Fe2 115.7(4) . . ?
C42 N6 Fe2 124.5(4) . . ?
C42 N6 C40 119.8(5) . . ?
C49 N7 Fe2 126.6(4) . . ?
C49 N7 C57 117.9(5) . . ?
C57 N7 Fe2 115.4(4) . . ?
C56 N8 Fe2 115.4(3) . . ?
C58 N8 Fe2 124.8(4) . . ?
C58 N8 C56 119.7(4) . . ?
N5 C33 H33 118.5 . . ?
N5 C33 C34 123.0(5) . . ?
C34 C33 H33 118.5 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(6) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 123.7(6) . . ?
C35 C36 C41 118.3(5) . . ?
C41 C36 C37 117.9(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 120.9(5) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(6) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 N6 126.6(5) . . ?
C39 C40 C41 118.5(5) . . ?
C41 C40 N6 114.9(5) . . ?
N5 C41 C36 121.1(5) . . ?
N5 C41 C40 117.4(5) . . ?
C36 C41 C40 121.4(5) . . ?
N6 C42 H42 116.6 . . ?
N6 C42 C43 126.7(5) . . ?
C43 C42 H42 116.6 . . ?
C42 C43 C48 123.3(5) . . ?
C44 C43 C42 116.5(5) . . ?
C44 C43 C48 120.2(5) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(5) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 I3 121.5(4) . . ?
C44 C45 C46 119.6(6) . . ?
C46 C45 I3 118.9(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(6) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
O3 C48 C43 123.1(5) . . ?
O3 C48 C47 119.5(5) . . ?
C47 C48 C43 117.4(5) . . ?
N7 C49 H49 118.2 . . ?
N7 C49 C50 123.5(5) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.7(5) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 120.6 . . ?
C50 C51 C52 118.8(5) . . ?
C52 C51 H51 120.6 . . ?
C53 C52 C51 123.4(5) . . ?
C57 C52 C51 117.6(5) . . ?
C57 C52 C53 119.0(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(5) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(5) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
N8 C56 C57 114.8(5) . . ?
C55 C56 N8 126.3(5) . . ?
C55 C56 C57 118.9(5) . . ?
N7 C57 C52 122.5(5) . . ?
N7 C57 C56 116.9(5) . . ?
C52 C57 C56 120.5(5) . . ?
N8 C58 H58 117.0 . . ?
N8 C58 C59 125.9(5) . . ?
C59 C58 H58 117.0 . . ?
C58 C59 C64 125.0(5) . . ?
C60 C59 C58 116.0(5) . . ?
C60 C59 C64 119.0(5) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(5) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 I4 119.2(4) . . ?
C60 C61 C62 120.7(5) . . ?
C62 C61 I4 120.0(4) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(6) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.4(5) . . ?
C64 C63 H63 119.3 . . ?
O4 C64 C59 121.4(5) . . ?
O4 C64 C63 120.3(5) . . ?
C63 C64 C59 118.3(5) . . ?
O6 N9 O5 121.0(5) . . ?
O6 N9 O7 121.0(5) . . ?
O7 N9 O5 117.9(5) . . ?
C65 O8 H8 109.5 . . ?
O8 C65 H65A 109.5 . . ?
O8 C65 H65B 109.5 . . ?
O8 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 O9 H9 109.5 . . ?
O9 C66 H66A 109.5 . . ?
O9 C66 H66B 109.5 . . ?
O9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O11 N10 O10 119.2(5) . . ?
O11 N10 O12 120.7(5) . . ?
O12 N10 O10 120.0(5) . . ?
C67 O13 H13 109.5 . . ?
O13 C67 H67A 109.5 . . ?
O13 C67 H67B 109.5 . . ?
O13 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O14 H14A 109.5 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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
I1 C13 2.090(6) . ?
I2 C29 2.111(6) . ?
Fe1 O1 1.876(4) . ?
Fe1 O2 1.883(4) . ?
Fe1 N1 1.987(5) . ?
Fe1 N2 1.947(4) . ?
Fe1 N3 1.982(5) . ?
Fe1 N4 1.944(4) . ?
O1 C16 1.311(7) . ?
O2 C32 1.332(7) . ?
N1 C1 1.326(7) . ?
N1 C9 1.389(7) . ?
N2 C8 1.429(7) . ?
N2 C10 1.297(7) . ?
N3 C17 1.327(8) . ?
N3 C25 1.391(7) . ?
N4 C24 1.441(7) . ?
N4 C26 1.301(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(8) . ?
C4 C5 1.418(8) . ?
C4 C9 1.405(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(8) . ?
C8 C9 1.400(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.418(8) . ?
C11 C12 1.409(8) . ?
C11 C16 1.428(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(8) . ?
C13 C14 1.416(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.414(9) . ?
C20 C21 1.417(8) . ?
C20 C25 1.404(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(8) . ?
C24 C25 1.403(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.422(8) . ?
C27 C28 1.409(7) . ?
C27 C32 1.426(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(8) . ?
C29 C30 1.392(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(8) . ?
I3 C45 2.092(6) . ?
I4 C61 2.115(5) . ?
Fe2 O3 1.915(4) . ?
Fe2 O4 1.913(4) . ?
Fe2 N5 2.158(5) . ?
Fe2 N6 2.101(5) . ?
Fe2 N7 2.138(5) . ?
Fe2 N8 2.106(4) . ?
O3 C48 1.306(7) . ?
O4 C64 1.320(7) . ?
N5 C33 1.320(7) . ?
N5 C41 1.382(7) . ?
N6 C40 1.432(7) . ?
N6 C42 1.307(7) . ?
N7 C49 1.335(7) . ?
N7 C57 1.371(7) . ?
N8 C56 1.428(7) . ?
N8 C58 1.299(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.418(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.358(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.407(9) . ?
C36 C37 1.424(9) . ?
C36 C41 1.410(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.406(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(8) . ?
C40 C41 1.420(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.425(8) . ?
C43 C44 1.414(8) . ?
C43 C48 1.426(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.366(8) . ?
C45 C46 1.412(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.412(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.431(8) . ?
C52 C53 1.410(8) . ?
C52 C57 1.405(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.363(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.421(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(8) . ?
C56 C57 1.431(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.426(8) . ?
C59 C60 1.419(7) . ?
C59 C64 1.428(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.360(8) . ?
C61 C62 1.391(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(8) . ?
O5 N9 1.273(7) . ?
O6 N9 1.233(7) . ?
O7 N9 1.253(7) . ?
O8 H8 0.8400 . ?
O8 C65 1.425(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O9 H9 0.8400 . ?
O9 C66 1.409(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O10 N10 1.271(7) . ?
O11 N10 1.234(7) . ?
O12 N10 1.247(7) . ?
O13 H13 0.8400 . ?
O13 C67 1.411(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O14 H14A 0.8400 . ?
O14 C68 1.406(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
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
I1 C13 C14 C15 179.1(5) . . . . ?
I2 C29 C30 C31 175.6(4) . . . . ?
Fe1 O1 C16 C11 -4.6(8) . . . . ?
Fe1 O1 C16 C15 175.3(4) . . . . ?
Fe1 O2 C32 C27 -1.8(8) . . . . ?
Fe1 O2 C32 C31 178.8(4) . . . . ?
Fe1 N1 C1 C2 -175.7(4) . . . . ?
Fe1 N1 C9 C4 177.0(4) . . . . ?
Fe1 N1 C9 C8 -3.8(6) . . . . ?
Fe1 N2 C8 C7 -178.4(5) . . . . ?
Fe1 N2 C8 C9 0.6(6) . . . . ?
Fe1 N2 C10 C11 -3.4(8) . . . . ?
Fe1 N3 C17 C18 -177.2(5) . . . . ?
Fe1 N3 C25 C20 179.1(4) . . . . ?
Fe1 N3 C25 C24 -1.2(6) . . . . ?
Fe1 N4 C24 C23 -179.8(5) . . . . ?
Fe1 N4 C24 C25 -1.3(6) . . . . ?
Fe1 N4 C26 C27 -3.6(8) . . . . ?
O1 Fe1 O2 C32 89.0(5) . . . . ?
O2 Fe1 O1 C16 91.6(4) . . . . ?
N1 Fe1 O2 C32 -93.4(5) . . . . ?
N1 C1 C2 C3 -0.2(9) . . . . ?
N2 Fe1 O1 C16 3.6(5) . . . . ?
N2 Fe1 O2 C32 -176.5(5) . . . . ?
N2 C8 C9 N1 2.2(7) . . . . ?
N2 C8 C9 C4 -178.6(5) . . . . ?
N2 C10 C11 C12 -175.1(5) . . . . ?
N2 C10 C11 C16 3.3(9) . . . . ?
N3 Fe1 O1 C16 -90.6(5) . . . . ?
N3 C17 C18 C19 -0.7(10) . . . . ?
N4 Fe1 O1 C16 -173.9(5) . . . . ?
N4 Fe1 O2 C32 0.4(5) . . . . ?
N4 C24 C25 N3 1.6(7) . . . . ?
N4 C24 C25 C20 -178.6(5) . . . . ?
N4 C26 C27 C28 -174.7(5) . . . . ?
N4 C26 C27 C32 2.1(9) . . . . ?
C1 N1 C9 C4 0.0(8) . . . . ?
C1 N1 C9 C8 179.2(5) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 -178.7(6) . . . . ?
C2 C3 C4 C9 1.6(8) . . . . ?
C3 C4 C5 C6 179.5(6) . . . . ?
C3 C4 C9 N1 -1.1(8) . . . . ?
C3 C4 C9 C8 179.7(5) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
C5 C4 C9 N1 179.1(5) . . . . ?
C5 C4 C9 C8 -0.1(8) . . . . ?
C5 C6 C7 C8 -0.8(9) . . . . ?
C6 C7 C8 N2 178.9(5) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
C7 C8 C9 N1 -178.8(5) . . . . ?
C7 C8 C9 C4 0.5(8) . . . . ?
C8 N2 C10 C11 176.5(5) . . . . ?
C9 N1 C1 C2 0.7(8) . . . . ?
C9 C4 C5 C6 -0.8(9) . . . . ?
C10 N2 C8 C7 1.6(8) . . . . ?
C10 N2 C8 C9 -179.3(5) . . . . ?
C10 C11 C12 C13 178.8(5) . . . . ?
C10 C11 C16 O1 1.0(9) . . . . ?
C10 C11 C16 C15 -178.9(5) . . . . ?
C11 C12 C13 I1 -179.6(4) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C12 C11 C16 O1 179.3(5) . . . . ?
C12 C11 C16 C15 -0.6(8) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 O1 -179.9(6) . . . . ?
C14 C15 C16 C11 0.0(9) . . . . ?
C16 C11 C12 C13 0.3(9) . . . . ?
C17 N3 C25 C20 1.0(8) . . . . ?
C17 N3 C25 C24 -179.3(5) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
C18 C19 C20 C21 179.4(6) . . . . ?
C18 C19 C20 C25 2.2(9) . . . . ?
C19 C20 C21 C22 -177.9(6) . . . . ?
C19 C20 C25 N3 -2.3(9) . . . . ?
C19 C20 C25 C24 177.9(5) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C21 C20 C25 N3 -179.8(5) . . . . ?
C21 C20 C25 C24 0.5(9) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C23 C24 N4 178.1(5) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C24 C25 N3 -179.8(5) . . . . ?
C23 C24 C25 C20 0.0(9) . . . . ?
C24 N4 C26 C27 175.6(5) . . . . ?
C25 N3 C17 C18 0.6(9) . . . . ?
C25 C20 C21 C22 -0.7(9) . . . . ?
C26 N4 C24 C23 0.9(9) . . . . ?
C26 N4 C24 C25 179.4(5) . . . . ?
C26 C27 C28 C29 176.7(5) . . . . ?
C26 C27 C32 O2 0.8(9) . . . . ?
C26 C27 C32 C31 -179.8(5) . . . . ?
C27 C28 C29 I2 -176.0(4) . . . . ?
C27 C28 C29 C30 4.0(9) . . . . ?
C28 C27 C32 O2 177.5(5) . . . . ?
C28 C27 C32 C31 -3.1(8) . . . . ?
C28 C29 C30 C31 -4.4(9) . . . . ?
C29 C30 C31 C32 1.0(9) . . . . ?
C30 C31 C32 O2 -177.8(5) . . . . ?
C30 C31 C32 C27 2.8(9) . . . . ?
C32 C27 C28 C29 -0.2(9) . . . . ?
I3 C45 C46 C47 -177.2(5) . . . . ?
I4 C61 C62 C63 178.6(5) . . . . ?
Fe2 O3 C48 C43 -11.2(8) . . . . ?
Fe2 O3 C48 C47 170.1(4) . . . . ?
Fe2 O4 C64 C59 -7.4(9) . . . . ?
Fe2 O4 C64 C63 173.9(4) . . . . ?
Fe2 N5 C33 C34 -173.9(4) . . . . ?
Fe2 N5 C41 C36 174.7(4) . . . . ?
Fe2 N5 C41 C40 -4.6(6) . . . . ?
Fe2 N6 C40 C39 -177.1(5) . . . . ?
Fe2 N6 C40 C41 2.7(6) . . . . ?
Fe2 N6 C42 C43 -2.4(8) . . . . ?
Fe2 N7 C49 C50 -176.3(5) . . . . ?
Fe2 N7 C57 C52 177.7(4) . . . . ?
Fe2 N7 C57 C56 -2.4(6) . . . . ?
Fe2 N8 C56 C55 -177.8(5) . . . . ?
Fe2 N8 C56 C57 1.8(6) . . . . ?
Fe2 N8 C58 C59 -5.2(8) . . . . ?
N5 C33 C34 C35 0.4(9) . . . . ?
N6 C40 C41 N5 1.4(7) . . . . ?
N6 C40 C41 C36 -177.9(5) . . . . ?
N6 C42 C43 C44 -176.3(5) . . . . ?
N6 C42 C43 C48 4.1(9) . . . . ?
N7 C49 C50 C51 -0.7(10) . . . . ?
N8 C56 C57 N7 0.4(7) . . . . ?
N8 C56 C57 C52 -179.7(5) . . . . ?
N8 C58 C59 C60 -175.0(5) . . . . ?
N8 C58 C59 C64 4.3(9) . . . . ?
C33 N5 C41 C36 -0.6(8) . . . . ?
C33 N5 C41 C40 -179.9(5) . . . . ?
C33 C34 C35 C36 -1.5(9) . . . . ?
C34 C35 C36 C37 -178.3(6) . . . . ?
C34 C35 C36 C41 1.6(8) . . . . ?
C35 C36 C37 C38 -180.0(6) . . . . ?
C35 C36 C41 N5 -0.5(8) . . . . ?
C35 C36 C41 C40 178.7(5) . . . . ?
C36 C37 C38 C39 0.6(9) . . . . ?
C37 C36 C41 N5 179.4(5) . . . . ?
C37 C36 C41 C40 -1.4(8) . . . . ?
C37 C38 C39 C40 -0.1(9) . . . . ?
C38 C39 C40 N6 178.6(5) . . . . ?
C38 C39 C40 C41 -1.1(8) . . . . ?
C39 C40 C41 N5 -178.8(5) . . . . ?
C39 C40 C41 C36 1.9(8) . . . . ?
C40 N6 C42 C43 177.2(5) . . . . ?
C41 N5 C33 C34 0.7(8) . . . . ?
C41 C36 C37 C38 0.1(9) . . . . ?
C42 N6 C40 C39 3.2(8) . . . . ?
C42 N6 C40 C41 -177.0(5) . . . . ?
C42 C43 C44 C45 179.0(5) . . . . ?
C42 C43 C48 O3 2.5(9) . . . . ?
C42 C43 C48 C47 -178.7(5) . . . . ?
C43 C44 C45 I3 178.2(4) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C44 C43 C48 O3 -177.1(5) . . . . ?
C44 C43 C48 C47 1.6(8) . . . . ?
C44 C45 C46 C47 0.9(9) . . . . ?
C45 C46 C47 C48 -0.6(10) . . . . ?
C46 C47 C48 O3 178.1(6) . . . . ?
C46 C47 C48 C43 -0.7(9) . . . . ?
C48 C43 C44 C45 -1.4(9) . . . . ?
C49 N7 C57 C52 0.2(8) . . . . ?
C49 N7 C57 C56 -179.8(5) . . . . ?
C49 C50 C51 C52 -0.5(9) . . . . ?
C50 C51 C52 C53 179.3(6) . . . . ?
C50 C51 C52 C57 1.4(8) . . . . ?
C51 C52 C53 C54 -179.1(6) . . . . ?
C51 C52 C57 N7 -1.3(8) . . . . ?
C51 C52 C57 C56 178.7(5) . . . . ?
C52 C53 C54 C55 1.0(9) . . . . ?
C53 C52 C57 N7 -179.3(5) . . . . ?
C53 C52 C57 C56 0.8(8) . . . . ?
C53 C54 C55 C56 -0.3(9) . . . . ?
C54 C55 C56 N8 179.4(5) . . . . ?
C54 C55 C56 C57 -0.2(9) . . . . ?
C55 C56 C57 N7 180.0(5) . . . . ?
C55 C56 C57 C52 0.0(8) . . . . ?
C56 N8 C58 C59 174.9(5) . . . . ?
C57 N7 C49 C50 0.8(9) . . . . ?
C57 C52 C53 C54 -1.2(9) . . . . ?
C58 N8 C56 C55 2.1(9) . . . . ?
C58 N8 C56 C57 -178.4(5) . . . . ?
C58 C59 C60 C61 179.0(5) . . . . ?
C58 C59 C64 O4 2.1(9) . . . . ?
C58 C59 C64 C63 -179.2(5) . . . . ?
C59 C60 C61 I4 -177.9(4) . . . . ?
C59 C60 C61 C62 -0.2(9) . . . . ?
C60 C59 C64 O4 -178.6(5) . . . . ?
C60 C59 C64 C63 0.1(8) . . . . ?
C60 C61 C62 C63 0.9(9) . . . . ?
C61 C62 C63 C64 -1.2(10) . . . . ?
C62 C63 C64 O4 179.4(6) . . . . ?
C62 C63 C64 C59 0.6(9) . . . . ?
C64 C59 C60 C61 -0.3(9) . . . . ?
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
0.0183 4.9751 -4.0695 -0.5768 -0.2075 -0.1379
-0.0183 -4.9751 4.0695 0.5768 0.2075 0.1379
-4.9939 1.0039 0.9825 0.0617 0.0660 -0.6078
-0.0051 -4.0354 -4.9444 0.0049 0.6360 -0.0059
0.0051 4.0354 4.9444 -0.0049 -0.6360 0.0059
-5.0029 -0.9767 4.0103 0.3704 0.0688 -0.5328
4.9951 -1.0106 -1.9825 -0.1174 -0.0087 0.5936
4.9900 -1.9976 0.0314 0.0648 -0.0360 0.6382
