#------------------------------------------------------------------------------
#$Date: 2022-02-19 01:15:19 +0200 (Sat, 19 Feb 2022) $
#$Revision: 273036 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/64/1566402.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_1566402
loop_
_publ_author_name
'Birchall, Lee'
'Truccolo, Giada'
'Jackson, Lewis'
'Shepherd, Helena Jane'
_publ_section_title
;
 Co-crystallisation as a Modular Approach to the Discovery of
 Spin-Crossover Materials
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04956A
_journal_year                    2022
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C12 H10 N2)'
_chemical_formula_sum            'C46 H38 F12 Fe N14 P2'
_chemical_formula_weight         1132.69
_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
_audit_creation_date             2021-08-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                79.439(3)
_cell_angle_beta                 89.335(4)
_cell_angle_gamma                89.190(4)
_cell_formula_units_Z            4
_cell_length_a                   9.8294(6)
_cell_length_b                   22.3967(7)
_cell_length_c                   22.3209(10)
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      71.9310
_cell_measurement_theta_min      3.9780
_cell_volume                     4829.9(4)
_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 2013/4 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   1.00    3.00    --  -42.16 -38.00  90.00   98
  2  ω   -116.00 -18.00   1.00    3.00    --  -42.16 -38.00-180.00   98
  3  ω   -118.00 -10.00   1.00    3.00    --  -42.16 -77.00 -60.00  108
  4  ω      1.00  70.00   1.00    3.00    --   42.16 -99.00  60.00   69
  5  ω     65.00  94.00   1.00    3.00    --   42.16-125.00 150.00   29
  6  ω     56.00 109.00   1.00   12.00    --  103.72 -94.00 -90.00   53
  7  ω     55.00  96.00   1.00   12.00    --  103.72  15.00-180.00   41
  8  ω     28.00 130.00   1.00   12.00    --  103.72 -30.00-150.00  102
  9  ω     97.00 169.00   1.00   12.00    --  103.72 125.00   0.00   72
 10  ω     53.00  86.00   1.00   12.00    --  103.72 -94.00   0.00   33
 11  ω    132.00 157.00   1.00   12.00    --  103.72 125.00  90.00   25
 12  ω    109.00 178.00   1.00   12.00    --  103.72  15.00-180.00   69
 13  ω     57.00 114.00   1.00   12.00    --  103.72-125.00  90.00   57
 14  ω     42.00 132.00   1.00   12.00    --  103.72 -30.00 -60.00   90
 15  ω     28.00 134.00   1.00   12.00    --  103.72 -77.00  90.00  106
 16  ω     34.00 124.00   1.00   12.00    --  103.72 -30.00  90.00   90
 17  ω     94.00 128.00   1.00   12.00    --  103.72 125.00-150.00   34
 18  ω    101.00 130.00   1.00   12.00    --  103.72-141.00-108.10   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      0.1472621238
_diffrn_orient_matrix_UB_12      0.0108380294
_diffrn_orient_matrix_UB_13      -0.0234224838
_diffrn_orient_matrix_UB_21      -0.0172269517
_diffrn_orient_matrix_UB_22      -0.0476113813
_diffrn_orient_matrix_UB_23      -0.0410734600
_diffrn_orient_matrix_UB_31      -0.0508777528
_diffrn_orient_matrix_UB_32      0.0501229416
_diffrn_orient_matrix_UB_33      -0.0519031376
_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  0.0567
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35116
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.068
_diffrn_reflns_theta_min         4.016
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.449
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.199
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         18380
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0740
_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)+(0.0857P)²+1.9879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11960
_reflns_number_total             18380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04956a1.cif
_cod_data_source_block           ltb-100-002y_160_redup_ref
_cod_database_code               1566402
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'Fe C46 H38 P2 F12 N14'
_chemical_oxdiff_usercomment     '160 K'
_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 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 P2-F12A \\sim P2-F11B
 with sigma of 0.02
 P2-F10A \\sim P2-F9B
 with sigma of 0.02
 P2-F11A \\sim P2-F10B
 with sigma of 0.02
 P2-F9A \\sim P2-F12B
 with sigma of 0.02
 P1-F6A \\sim P1-F5B
 with sigma of 0.02
 P1-F4A \\sim P1-F3B
 with sigma of 0.02
 P1-F5A \\sim P1-F4B
 with sigma of 0.02
 P1-F3A \\sim P1-F6B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C75A) = Uanis(C75B)
Uanis(C74A) = Uanis(C74B)
4. Rigid body (RIGU) restrains
 P1, F1, F2, F6A, F4A, F5A, F3A, F5B, F3B, F4B, F6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C75B)=Sof(H75B)=Sof(C74B)=Sof(H74B)=1-FVAR(1)
 Sof(C75A)=Sof(H75A)=Sof(C74A)=Sof(H74A)=FVAR(1)
 Sof(F12B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=1-FVAR(2)
 Sof(F12A)=Sof(F10A)=Sof(F11A)=Sof(F9A)=FVAR(2)
 Sof(F5B)=Sof(F3B)=Sof(F4B)=Sof(F6B)=1-FVAR(3)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=Sof(F3A)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N1(H1), N16(H16a), N10(H10), N6(H6), N15(H15), N20(H20), N11(H11a),
 C18(H18), C6(H6a), C40(H40), C2(H2), C7(H7), C1(H1a), C38(H38), C39(H39),
 C5(H5a), C13(H13), C27(H27), C34(H34), C21(H21), C48(H48), C35(H35), C90(H90),
 C10(H10a), C16(H16), C17(H17), C32(H32), C12(H12), C43(H43), C23(H23),
 C29(H29), C33(H33), C51(H51), C46(H46), C22(H22), C82(H82), C87(H87), C54(H54),
  C28(H28), C47(H47), C11(H11), C81(H81), C24(H24), C67(H67), C86(H86),
 C68(H68), C69(H69), C50(H50), C65(H65), C84(H84), C55(H55), C66(H66), C89(H89),
  C79(H79), C91(H91), C92(H92), C83(H83), C44(H44), C45(H45), C58(H58),
 C80(H80), C57(H57), C70(H70), C60(H60), C56(H56), C59(H59), C53(H53), C77(H77),
  C78(H78), C63(H63), C62(H62), C71(H71), C72(H72), C75A(H75A), C74A(H74A),
 C75B(H75B), C74B(H74B)
;
_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 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.661
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
Fe1 Fe 0.73257(7) 0.00367(3) 0.24241(3) 0.02852(16) Uani 1 1 d . . . . .
Fe2 Fe 0.25878(7) 0.50101(3) 0.75070(3) 0.03150(17) Uani 1 1 d . . . . .
P2 P 0.77770(15) 0.71526(5) 0.88282(6) 0.0460(3) Uani 1 1 d D . . . .
P4 P 0.72815(14) 0.16417(6) 0.44586(6) 0.0459(3) Uani 1 1 d . . . . .
P3 P 0.25200(14) 0.32347(6) 0.55949(6) 0.0464(3) Uani 1 1 d . . . . .
P1 P 0.78892(14) 0.21161(6) 0.88525(6) 0.0455(3) Uani 1 1 d D U . . .
F21 F 0.8433(3) 0.11847(15) 0.43166(15) 0.0589(8) Uani 1 1 d . . . . .
F18 F 0.1387(3) 0.37044(15) 0.57366(16) 0.0619(8) Uani 1 1 d . . . . .
F15 F 0.3656(4) 0.27699(14) 0.54438(16) 0.0654(10) Uani 1 1 d . . . . .
F20 F 0.7510(4) 0.14047(16) 0.51687(14) 0.0669(10) Uani 1 1 d . . . . .
F24 F 0.6113(3) 0.20968(14) 0.46106(17) 0.0672(10) Uani 1 1 d . . . . .
F17 F 0.2323(4) 0.34876(16) 0.48816(14) 0.0666(10) Uani 1 1 d . . . . .
F19 F 0.8391(4) 0.21515(14) 0.44646(17) 0.0665(9) Uani 1 1 d . . . . .
N9 N 0.5805(4) 0.05641(15) 0.26023(15) 0.0312(7) Uani 1 1 d . . . . .
N7 N 0.8556(4) -0.06877(15) 0.25205(15) 0.0302(7) Uani 1 1 d . . . . .
N3 N 0.8004(4) 0.05414(15) 0.16833(15) 0.0319(7) Uani 1 1 d . . . . .
N8 N 0.6521(4) -0.04588(15) 0.31363(15) 0.0314(7) Uani 1 1 d . . . . .
N4 N 0.6228(4) -0.02635(15) 0.18068(16) 0.0329(8) Uani 1 1 d . . . . .
F16 F 0.1372(4) 0.27466(15) 0.55663(18) 0.0725(10) Uani 1 1 d . . . . .
F22 F 0.6149(4) 0.11411(15) 0.4457(2) 0.0753(11) Uani 1 1 d . . . . .
N13 N 0.3560(4) 0.55925(16) 0.67751(15) 0.0327(8) Uani 1 1 d . . . . .
F1 F 0.9035(4) 0.23900(15) 0.83737(17) 0.0727(10) Uani 1 1 d . U . . .
N12 N 0.4284(4) 0.44798(16) 0.72264(18) 0.0386(8) Uani 1 1 d . . . . .
N5 N 0.5285(4) -0.06859(16) 0.17837(17) 0.0375(8) Uani 1 1 d . . . . .
H5 H 0.4935 -0.0913 0.2099 0.045 Uiso 1 1 calc R U . . .
N14 N 0.1361(4) 0.58541(16) 0.73632(16) 0.0355(8) Uani 1 1 d . . . . .
F23 F 0.7065(4) 0.1894(2) 0.37510(16) 0.0805(11) Uani 1 1 d . . . . .
F2 F 0.6810(4) 0.18288(19) 0.93556(16) 0.0790(11) Uani 1 1 d . U . . .
N18 N 0.1924(4) 0.44375(15) 0.83255(15) 0.0312(7) Uani 1 1 d . . . . .
N2 N 0.8703(4) 0.05235(15) 0.27585(15) 0.0324(8) Uani 1 1 d . . . . .
N19 N 0.3793(4) 0.52569(16) 0.82451(16) 0.0354(8) Uani 1 1 d . . . . .
N1 N 0.9189(4) 0.05794(17) 0.33041(16) 0.0376(8) Uani 1 1 d . . . . .
H1 H 0.8959 0.0354 0.3644 0.045 Uiso 1 1 calc R U . . .
F7 F 0.6915(4) 0.67765(19) 0.93633(16) 0.0785(11) Uani 1 1 d . . . . .
F13 F 0.3677(4) 0.37155(16) 0.5615(2) 0.0800(11) Uani 1 1 d . . . . .
N16 N 0.0500(4) 0.43447(17) 0.67119(16) 0.0391(9) Uani 1 1 d . . . . .
H16A H 0.0643 0.4569 0.6362 0.047 Uiso 1 1 calc R U . . .
N10 N 0.5237(4) 0.11006(16) 0.23447(17) 0.0364(8) Uani 1 1 d . . . . .
H10 H 0.5580 0.1344 0.2039 0.044 Uiso 1 1 calc R U . . .
N17 N 0.1029(4) 0.44483(16) 0.72371(16) 0.0345(8) Uani 1 1 d . . . . .
F6A F 0.8631(5) 0.2399(2) 0.93800(19) 0.0600(12) Uani 0.833(8) 1 d D U P A 1
N6 N 0.9621(4) -0.08952(17) 0.22389(16) 0.0376(8) Uani 1 1 d . . . . .
H6 H 1.0043 -0.0689 0.1932 0.045 Uiso 1 1 calc R U . . .
N15 N 0.0367(4) 0.61154(16) 0.76390(17) 0.0375(8) Uani 1 1 d . . . . .
H15 H -0.0133 0.5926 0.7930 0.045 Uiso 1 1 calc R U . . .
N20 N 0.4726(4) 0.56683(17) 0.83238(18) 0.0410(9) Uani 1 1 d . . . . .
H20 H 0.5116 0.5909 0.8029 0.049 Uiso 1 1 calc R U . . .
F14 F 0.2693(4) 0.2966(2) 0.63040(16) 0.0845(13) Uani 1 1 d . . . . .
N27 N 0.6464(4) 0.19889(18) 1.15153(19) 0.0438(10) Uani 1 1 d . . . . .
N26 N 0.8634(4) 0.97244(18) 0.43439(18) 0.0439(9) Uani 1 1 d . . . . .
N21 N 0.1326(4) -0.01223(18) 1.14259(19) 0.0449(9) Uani 1 1 d . . . . .
N24 N 0.4128(4) 0.85448(18) 0.27724(18) 0.0439(10) Uani 1 1 d . . . . .
F4A F 0.7234(6) 0.1824(3) 0.8345(2) 0.0774(17) Uani 0.833(8) 1 d D U P A 1
N11 N 0.4905(4) 0.39474(16) 0.74216(18) 0.0419(9) Uani 1 1 d . . . . .
H11A H 0.4577 0.3664 0.7695 0.050 Uiso 1 1 calc R U . . .
N28 N 0.8727(5) 0.52775(18) 0.8434(2) 0.0483(10) Uani 1 1 d . . . . .
N22 N 0.3631(4) 0.30611(19) 0.8249(2) 0.0499(11) Uani 1 1 d . . . . .
N23 N 0.1195(5) 0.52143(19) 0.56878(18) 0.0480(10) Uani 1 1 d . . . . .
N25 N 0.5922(5) 0.64184(19) 0.73343(19) 0.0493(11) Uani 1 1 d . . . . .
C30 C 0.3042(5) 0.61522(18) 0.65844(18) 0.0329(9) Uani 1 1 d . . . . .
C14 C 0.8208(4) -0.11466(19) 0.29740(19) 0.0331(9) Uani 1 1 d . . . . .
F5A F 0.7066(7) 0.2733(3) 0.8686(3) 0.0820(19) Uani 0.833(8) 1 d D U P A 1
C36 C 0.0562(4) 0.40011(19) 0.76716(19) 0.0331(9) Uani 1 1 d . . . . .
C4 C 0.8930(4) 0.09650(18) 0.17195(19) 0.0304(8) Uani 1 1 d . . . . .
C20 C 0.4966(4) 0.03330(19) 0.30626(19) 0.0328(9) Uani 1 1 d . . . . .
C37 C 0.1021(4) 0.40034(18) 0.82895(19) 0.0321(9) Uani 1 1 d . . . . .
C42 C 0.3447(5) 0.49775(19) 0.88124(19) 0.0337(9) Uani 1 1 d . . . . .
C15 C 0.7048(5) -0.10199(19) 0.33423(19) 0.0341(9) Uani 1 1 d . . . . .
C9 C 0.6495(4) -0.00061(18) 0.12202(19) 0.0324(9) Uani 1 1 d . . . . .
C8 C 0.7495(4) 0.04668(18) 0.11410(18) 0.0317(9) Uani 1 1 d . . . . .
C3 C 0.9313(4) 0.09573(18) 0.23490(19) 0.0321(9) Uani 1 1 d . . . . .
F3A F 0.8815(6) 0.15153(19) 0.9056(2) 0.0808(17) Uani 0.833(8) 1 d D U P A 1
C31 C 0.1897(5) 0.6303(2) 0.69447(19) 0.0355(9) Uani 1 1 d . . . . .
C41 C 0.2447(4) 0.44956(19) 0.88659(19) 0.0333(9) Uani 1 1 d . . . . .
C19 C 0.5403(4) -0.02669(18) 0.33970(18) 0.0329(9) Uani 1 1 d . . . . .
F8 F 0.8730(6) 0.7523(2) 0.8311(2) 0.118(2) Uani 1 1 d . . . . .
C26 C 0.4665(5) 0.5402(2) 0.65086(19) 0.0352(9) Uani 1 1 d . . . . .
C18 C 0.4785(5) -0.0622(2) 0.3897(2) 0.0386(10) Uani 1 1 d . . . . .
H18 H 0.4007 -0.0486 0.4074 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8883(5) 0.1283(2) 0.0637(2) 0.0397(10) Uani 1 1 d . . . . .
H6A H 0.9186 0.1533 0.0283 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2082(5) 0.4103(2) 0.9398(2) 0.0394(10) Uani 1 1 d . . . . .
H40 H 0.2457 0.4143 0.9769 0.047 Uiso 1 1 calc R U . . .
C2 C 1.0198(5) 0.1291(2) 0.2643(2) 0.0374(10) Uani 1 1 d . . . . .
H2 H 1.0743 0.1614 0.2469 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7921(5) 0.0845(2) 0.06073(19) 0.0364(10) Uani 1 1 d . . . . .
H7 H 0.7561 0.0804 0.0234 0.044 Uiso 1 1 calc R U . . .
C49 C 0.2367(5) 0.0827(2) 1.0549(2) 0.0388(10) Uani 1 1 d . . . . .
C25 C 0.5118(5) 0.4782(2) 0.6795(2) 0.0367(10) Uani 1 1 d . . . . .
C1 C 1.0076(5) 0.1032(2) 0.3250(2) 0.0417(10) Uani 1 1 d . . . . .
H1A H 1.0536 0.1152 0.3568 0.050 Uiso 1 1 calc R U . . .
C38 C 0.0608(5) 0.3596(2) 0.8812(2) 0.0375(10) Uani 1 1 d . . . . .
H38 H -0.0018 0.3295 0.8786 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1154(5) 0.3653(2) 0.9368(2) 0.0413(11) Uani 1 1 d . . . . .
H39 H 0.0896 0.3388 0.9721 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9397(5) 0.13500(19) 0.1200(2) 0.0360(9) Uani 1 1 d . . . . .
H5A H 1.0037 0.1645 0.1228 0.043 Uiso 1 1 calc R U . . .
C88 C 0.7759(5) 0.4292(2) 0.9285(2) 0.0395(10) Uani 1 1 d . . . . .
C13 C 0.9058(5) -0.1648(2) 0.2971(2) 0.0402(10) Uani 1 1 d . . . . .
H13 H 0.9029 -0.2022 0.3232 0.048 Uiso 1 1 calc R U . . .
C52 C 0.2782(5) 0.2062(2) 0.9108(2) 0.0422(11) Uani 1 1 d . . . . .
C27 C 0.5304(5) 0.5771(2) 0.6022(2) 0.0395(10) Uani 1 1 d . . . . .
H27 H 0.6073 0.5635 0.5838 0.047 Uiso 1 1 calc R U . . .
C34 C -0.0275(5) 0.3849(2) 0.6803(2) 0.0422(11) Uani 1 1 d . . . . .
H34 H -0.0737 0.3693 0.6505 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3859(5) 0.0716(2) 0.3095(2) 0.0408(10) Uani 1 1 d . . . . .
H21 H 0.3134 0.0659 0.3370 0.049 Uiso 1 1 calc R U . . .
C48 C 0.2630(5) 0.0785(2) 1.1167(2) 0.0441(11) Uani 1 1 d . . . . .
H48 H 0.3168 0.1073 1.1299 0.053 Uiso 1 1 calc R U . . .
C35 C -0.0263(5) 0.3611(2) 0.7420(2) 0.0388(10) Uani 1 1 d . . . . .
H35 H -0.0706 0.3267 0.7622 0.047 Uiso 1 1 calc R U . . .
C90 C 0.7495(6) 0.4350(2) 0.8670(2) 0.0478(12) Uani 1 1 d . . . . .
H90 H 0.6981 0.4059 0.8529 0.057 Uiso 1 1 calc R U . . .
C85 C 0.7279(5) 0.3032(2) 1.0703(2) 0.0383(10) Uani 1 1 d . . . . .
C10 C 0.5693(5) -0.0280(2) 0.0831(2) 0.0407(10) Uani 1 1 d . . . . .
H10A H 0.5668 -0.0188 0.0408 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6487(5) -0.13917(19) 0.38476(19) 0.0361(10) Uani 1 1 d . . . . .
H16 H 0.6865 -0.1773 0.3995 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5359(5) -0.1187(2) 0.4128(2) 0.0393(10) Uani 1 1 d . . . . .
H17 H 0.4981 -0.1427 0.4472 0.047 Uiso 1 1 calc R U . . .
F12A F 0.7406(13) 0.6749(5) 0.8380(4) 0.103(5) Uani 0.650(13) 1 d D . P B 1
C32 C 0.1208(5) 0.6851(2) 0.6961(2) 0.0400(10) Uani 1 1 d . . . . .
H32 H 0.1372 0.7228 0.6719 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9946(5) -0.1467(2) 0.2497(2) 0.0400(10) Uani 1 1 d . . . . .
H12 H 1.0652 -0.1701 0.2376 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4175(5) 0.5220(2) 0.9245(2) 0.0420(11) Uani 1 1 d . . . . .
H43 H 0.4125 0.5107 0.9667 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6101(5) 0.3909(2) 0.7139(2) 0.0455(11) Uani 1 1 d . . . . .
H23 H 0.6707 0.3582 0.7208 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3638(5) 0.6541(2) 0.60959(19) 0.0383(10) Uani 1 1 d . . . . .
H29 H 0.3275 0.6927 0.5961 0.046 Uiso 1 1 calc R U . . .
C33 C 0.0239(5) 0.6711(2) 0.7407(2) 0.0439(11) Uani 1 1 d . . . . .
H33 H -0.0392 0.6980 0.7529 0.053 Uiso 1 1 calc R U . . .
C64 C 0.3054(6) 0.7630(2) 0.3678(2) 0.0472(12) Uani 1 1 d . . . . .
C51 C 0.2362(5) 0.1521(2) 0.9544(2) 0.0424(11) Uani 1 1 d . . . . .
H51 H 0.1726 0.1271 0.9412 0.051 Uiso 1 1 calc R U . . .
C46 C 0.2084(6) 0.0312(2) 1.1582(2) 0.0481(12) Uani 1 1 d . . . . .
H46 H 0.2257 0.0296 1.1993 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4075(5) 0.1204(2) 0.2625(2) 0.0415(10) Uani 1 1 d . . . . .
H22 H 0.3510 0.1543 0.2523 0.050 Uiso 1 1 calc R U . . .
C82 C 0.6128(5) 0.2081(2) 1.0930(2) 0.0459(12) Uani 1 1 d . . . . .
H82 H 0.5598 0.1791 1.0798 0.055 Uiso 1 1 calc R U . . .
C87 C 0.7332(5) 0.3746(2) 0.9710(2) 0.0418(10) Uani 1 1 d . . . . .
H87 H 0.6746 0.3488 0.9560 0.050 Uiso 1 1 calc R U . . .
C61 C 0.2246(6) 0.6152(2) 0.4802(2) 0.0482(12) Uani 1 1 d . . . . .
C54 C 0.3574(5) 0.2515(2) 0.9277(3) 0.0500(13) Uani 1 1 d . . . . .
H54 H 0.3821 0.2494 0.9681 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4772(5) 0.6345(2) 0.5816(2) 0.0409(11) Uani 1 1 d . . . . .
H28 H 0.5180 0.6599 0.5489 0.049 Uiso 1 1 calc R U . . .
C47 C 0.1635(5) 0.0354(2) 1.0383(2) 0.0425(11) Uani 1 1 d . . . . .
H47 H 0.1481 0.0346 0.9974 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4956(5) -0.0711(2) 0.1210(2) 0.0424(11) Uani 1 1 d . . . . .
H11 H 0.4336 -0.0974 0.1089 0.051 Uiso 1 1 calc R U . . .
C81 C 0.7221(6) 0.2414(2) 1.1698(2) 0.0496(12) Uani 1 1 d . . . . .
H81 H 0.7479 0.2355 1.2105 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6272(5) 0.4441(2) 0.6728(2) 0.0453(11) Uani 1 1 d . . . . .
H24 H 0.7003 0.4547 0.6463 0.054 Uiso 1 1 calc R U . . .
C67 C 0.3008(5) 0.8633(2) 0.3085(2) 0.0495(12) Uani 1 1 d . . . . .
H67 H 0.2578 0.9010 0.2997 0.059 Uiso 1 1 calc R U . . .
C86 C 0.7693(5) 0.3584(2) 1.0286(2) 0.0451(11) Uani 1 1 d . . . . .
H86 H 0.8267 0.3844 1.0440 0.054 Uiso 1 1 calc R U . . .
C68 C 0.4730(6) 0.7998(2) 0.2914(2) 0.0510(12) Uani 1 1 d . . . . .
H68 H 0.5518 0.7926 0.2702 0.061 Uiso 1 1 calc R U . . .
C69 C 0.5287(7) 0.6963(3) 0.7222(3) 0.0572(14) Uani 1 1 d . . . . .
H69 H 0.4510 0.7027 0.7445 0.069 Uiso 1 1 calc R U . . .
C50 C 0.2812(5) 0.1360(2) 1.0109(2) 0.0418(10) Uani 1 1 d . . . . .
H50 H 0.3464 0.1604 1.0237 0.050 Uiso 1 1 calc R U . . .
C65 C 0.2448(6) 0.8197(2) 0.3531(2) 0.0513(13) Uani 1 1 d . . . . .
H65 H 0.1659 0.8285 0.3734 0.062 Uiso 1 1 calc R U . . .
C84 C 0.6517(5) 0.2581(2) 1.0507(2) 0.0426(11) Uani 1 1 d . . . . .
H84 H 0.6278 0.2618 1.0100 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2818(6) 0.2639(2) 0.8098(3) 0.0510(13) Uani 1 1 d . . . . .
H55 H 0.2528 0.2687 0.7696 0.061 Uiso 1 1 calc R U . . .
C66 C 0.4237(6) 0.7532(2) 0.3361(2) 0.0528(13) Uani 1 1 d . . . . .
H66 H 0.4693 0.7160 0.3446 0.063 Uiso 1 1 calc R U . . .
C89 C 0.8485(6) 0.4758(2) 0.9468(2) 0.0473(12) Uani 1 1 d . . . . .
H89 H 0.8665 0.4749 0.9878 0.057 Uiso 1 1 calc R U . . .
C79 C 0.7572(6) 0.9773(2) 0.4703(2) 0.0475(12) Uani 1 1 d . . . . .
H79 H 0.7081 1.0137 0.4641 0.057 Uiso 1 1 calc R U . . .
C91 C 0.8932(6) 0.5235(2) 0.9027(2) 0.0502(12) Uani 1 1 d . . . . .
H91 H 0.9406 0.5545 0.9155 0.060 Uiso 1 1 calc R U . . .
C92 C 0.7996(6) 0.4842(2) 0.8263(2) 0.0497(12) Uani 1 1 d . . . . .
H92 H 0.7814 0.4869 0.7850 0.060 Uiso 1 1 calc R U . . .
C83 C 0.7635(6) 0.2932(2) 1.1313(2) 0.0489(12) Uani 1 1 d . . . . .
H83 H 0.8155 0.3216 1.1461 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4978(5) 0.5660(2) 0.8913(2) 0.0459(12) Uani 1 1 d . . . . .
H44 H 0.5584 0.5907 0.9068 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1143(5) -0.0102(2) 1.0830(2) 0.0459(11) Uani 1 1 d . . . . .
H45 H 0.0657 -0.0413 1.0711 0.055 Uiso 1 1 calc R U . . .
C58 C 0.2315(6) 0.5137(2) 0.5372(2) 0.0525(13) Uani 1 1 d . . . . .
H58 H 0.2746 0.4759 0.5448 0.063 Uiso 1 1 calc R U . . .
F10A F 0.8346(11) 0.7532(4) 0.9324(3) 0.081(3) Uani 0.650(13) 1 d D . P B 1
C80 C 0.9336(6) 0.9202(2) 0.4446(3) 0.0516(13) Uani 1 1 d . . . . .
H80 H 1.0094 0.9161 0.4203 0.062 Uiso 1 1 calc R U . . .
C57 C 0.0577(6) 0.5750(3) 0.5558(3) 0.0571(14) Uani 1 1 d . . . . .
H57 H -0.0224 0.5809 0.5767 0.069 Uiso 1 1 calc R U . . .
C70 C 0.7021(6) 0.6353(3) 0.7000(3) 0.0589(15) Uani 1 1 d . . . . .
H70 H 0.7462 0.5977 0.7072 0.071 Uiso 1 1 calc R U . . .
C60 C 0.2877(6) 0.5585(2) 0.4938(2) 0.0522(13) Uani 1 1 d . . . . .
H60 H 0.3676 0.5508 0.4737 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3985(5) 0.2994(2) 0.8834(3) 0.0527(14) Uani 1 1 d . . . . .
H56 H 0.4538 0.3286 0.8950 0.063 Uiso 1 1 calc R U . . .
C76 C 0.7848(7) 0.8768(3) 0.5270(2) 0.0604(17) Uani 1 1 d . . . . .
C59 C 0.1063(6) 0.6231(2) 0.5124(3) 0.0568(15) Uani 1 1 d . . . . .
H59 H 0.0597 0.6601 0.5051 0.068 Uiso 1 1 calc R U . . .
C53 C 0.2387(5) 0.2137(2) 0.8507(2) 0.0483(12) Uani 1 1 d . . . . .
H53 H 0.1834 0.1852 0.8379 0.058 Uiso 1 1 calc R U . . .
C77 C 0.7158(7) 0.9312(3) 0.5164(2) 0.0593(15) Uani 1 1 d . . . . .
H77 H 0.6405 0.9371 0.5404 0.071 Uiso 1 1 calc R U . . .
C78 C 0.8980(7) 0.8715(2) 0.4903(3) 0.0621(17) Uani 1 1 d . . . . .
H78 H 0.9495 0.8358 0.4962 0.075 Uiso 1 1 calc R U . . .
F11A F 0.9003(8) 0.6676(4) 0.9084(4) 0.085(3) Uani 0.650(13) 1 d D . P B 1
C63 C 0.2407(6) 0.7174(2) 0.4154(2) 0.0522(13) Uani 1 1 d . . . . .
H63 H 0.1604 0.7285 0.4331 0.063 Uiso 1 1 calc R U . . .
C62 C 0.2884(6) 0.6623(2) 0.4345(2) 0.0515(13) Uani 1 1 d . . . . .
H62 H 0.3704 0.6521 0.4175 0.062 Uiso 1 1 calc R U . . .
C73 C 0.6933(9) 0.7353(4) 0.6436(3) 0.083(3) Uani 1 1 d . . . . .
C71 C 0.5777(9) 0.7435(3) 0.6776(3) 0.078(2) Uani 1 1 d . . . . .
H71 H 0.5322 0.7808 0.6707 0.094 Uiso 1 1 calc R U . . .
F9A F 0.6739(11) 0.7662(5) 0.8639(5) 0.122(5) Uani 0.650(13) 1 d D . P B 1
C72 C 0.7555(7) 0.6792(3) 0.6561(3) 0.0708(19) Uani 1 1 d . . . . .
H72 H 0.8335 0.6713 0.6347 0.085 Uiso 1 1 calc R U . . .
C75A C 0.7171(8) 0.8325(3) 0.5760(3) 0.0389(15) Uani 0.640(7) 1 d . . P C 1
H75A H 0.6377 0.8441 0.5940 0.047 Uiso 0.640(7) 1 calc R U P C 1
C74A C 0.7674(8) 0.7768(3) 0.5946(3) 0.0421(15) Uani 0.640(7) 1 d . . P C 1
H74A H 0.8469 0.7641 0.5774 0.050 Uiso 0.640(7) 1 calc R U P C 1
C75B C 0.7891(16) 0.8121(6) 0.5671(6) 0.0389(15) Uani 0.360(7) 1 d . . P C 2
H75B H 0.8594 0.7842 0.5657 0.047 Uiso 0.360(7) 1 calc R U P C 2
C74B C 0.6839(16) 0.8016(6) 0.6025(6) 0.0421(15) Uani 0.360(7) 1 d . . P C 2
H74B H 0.6123 0.8289 0.6039 0.050 Uiso 0.360(7) 1 calc R U P C 2
F12B F 0.6256(13) 0.7127(8) 0.8500(5) 0.086(5) Uani 0.350(13) 1 d D . P B 2
F9B F 0.716(2) 0.7735(7) 0.9017(11) 0.111(8) Uani 0.350(13) 1 d D . P B 2
F10B F 0.9020(14) 0.7237(12) 0.9141(9) 0.141(12) Uani 0.350(13) 1 d D . P B 2
F11B F 0.806(3) 0.6581(7) 0.8548(11) 0.145(14) Uani 0.350(13) 1 d D . P B 2
F5B F 0.730(3) 0.2774(10) 0.8912(14) 0.066(5) Uani 0.167(8) 1 d D U P A 2
F3B F 0.810(3) 0.1477(7) 0.8667(12) 0.069(5) Uani 0.167(8) 1 d D U P A 2
F4B F 0.645(2) 0.2062(10) 0.8468(9) 0.064(4) Uani 0.167(8) 1 d D U P A 2
F6B F 0.914(2) 0.2213(13) 0.9231(12) 0.073(5) Uani 0.167(8) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 3 -8 0.0710
-6 5 -1 0.0745
0 14 2 0.0787
2 10 11 0.0773
2 -4 12 0.1158
1 -13 3 0.1340
-2 9 -9 0.1399
-4 -5 9 0.1286
0 -8 10 0.1320
-2 -7 -13 0.1130
-1 -12 -10 0.1218
6 -4 1 0.1254
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
N9 Fe1 N7 158.39(14) . . ?
N9 Fe1 N4 90.91(15) . . ?
N9 Fe1 N2 93.01(15) . . ?
N3 Fe1 N9 98.65(14) . . ?
N3 Fe1 N7 102.93(14) . . ?
N3 Fe1 N4 79.43(14) . . ?
N3 Fe1 N2 78.98(14) . . ?
N8 Fe1 N9 78.72(14) . . ?
N8 Fe1 N7 79.67(14) . . ?
N8 Fe1 N3 175.88(15) . . ?
N8 Fe1 N4 97.36(14) . . ?
N8 Fe1 N2 104.23(14) . . ?
N4 Fe1 N7 91.98(15) . . ?
N4 Fe1 N2 158.40(14) . . ?
N2 Fe1 N7 92.14(15) . . ?
N13 Fe2 N12 74.36(14) . . ?
N13 Fe2 N14 74.90(14) . . ?
N13 Fe2 N18 170.16(14) . . ?
N13 Fe2 N19 97.20(14) . . ?
N13 Fe2 N17 114.71(14) . . ?
N12 Fe2 N14 149.19(13) . . ?
N12 Fe2 N19 91.42(15) . . ?
N18 Fe2 N12 101.62(13) . . ?
N18 Fe2 N14 109.07(13) . . ?
N18 Fe2 N19 73.73(13) . . ?
N18 Fe2 N17 74.29(14) . . ?
N19 Fe2 N14 94.50(14) . . ?
N17 Fe2 N12 95.01(15) . . ?
N17 Fe2 N14 95.77(14) . . ?
N17 Fe2 N19 148.01(13) . . ?
F7 P2 F8 176.5(3) . . ?
F7 P2 F10A 87.1(3) . . ?
F7 P2 F11A 84.5(3) . . ?
F7 P2 F12B 78.1(5) . . ?
F8 P2 F10A 90.8(3) . . ?
F8 P2 F11A 92.5(4) . . ?
F8 P2 F12B 105.3(5) . . ?
F12A P2 F7 93.5(4) . . ?
F12A P2 F8 88.1(4) . . ?
F12A P2 F10A 172.8(6) . . ?
F12A P2 F11A 89.3(5) . . ?
F12A P2 F9A 98.8(7) . . ?
F10A P2 F11A 83.6(4) . . ?
F9A P2 F7 97.1(4) . . ?
F9A P2 F8 85.6(4) . . ?
F9A P2 F10A 88.2(6) . . ?
F9A P2 F11A 171.6(7) . . ?
F9B P2 F7 87.3(8) . . ?
F9B P2 F8 93.6(8) . . ?
F9B P2 F12B 83.2(10) . . ?
F10B P2 F7 101.0(7) . . ?
F10B P2 F8 75.7(7) . . ?
F10B P2 F12B 173.0(13) . . ?
F10B P2 F9B 89.9(13) . . ?
F10B P2 F11B 104.3(15) . . ?
F11B P2 F7 91.5(9) . . ?
F11B P2 F8 88.4(9) . . ?
F11B P2 F12B 82.7(11) . . ?
F11B P2 F9B 165.8(14) . . ?
F21 P4 F20 89.16(18) . . ?
F21 P4 F24 179.2(2) . . ?
F21 P4 F19 90.21(19) . . ?
F21 P4 F22 90.97(19) . . ?
F21 P4 F23 91.4(2) . . ?
F20 P4 F24 90.15(18) . . ?
F19 P4 F20 89.9(2) . . ?
F19 P4 F24 90.19(19) . . ?
F19 P4 F23 88.9(2) . . ?
F22 P4 F20 90.1(2) . . ?
F22 P4 F24 88.6(2) . . ?
F22 P4 F19 178.8(2) . . ?
F22 P4 F23 91.1(2) . . ?
F23 P4 F20 178.6(3) . . ?
F23 P4 F24 89.3(2) . . ?
F18 P3 F15 179.2(2) . . ?
F18 P3 F17 89.05(18) . . ?
F18 P3 F16 89.8(2) . . ?
F18 P3 F14 91.3(2) . . ?
F15 P3 F17 90.19(18) . . ?
F15 P3 F16 90.4(2) . . ?
F15 P3 F14 89.4(2) . . ?
F16 P3 F17 89.4(2) . . ?
F16 P3 F14 89.1(2) . . ?
F13 P3 F18 91.0(2) . . ?
F13 P3 F15 88.7(2) . . ?
F13 P3 F17 90.2(2) . . ?
F13 P3 F16 179.0(2) . . ?
F13 P3 F14 91.4(3) . . ?
F14 P3 F17 178.4(3) . . ?
F1 P1 F6A 90.4(2) . . ?
F1 P1 F3A 89.8(2) . . ?
F1 P1 F5B 93.0(12) . . ?
F1 P1 F4B 108.1(7) . . ?
F2 P1 F1 176.8(3) . . ?
F2 P1 F6A 87.5(2) . . ?
F2 P1 F3A 87.8(3) . . ?
F2 P1 F5B 88.3(12) . . ?
F2 P1 F4B 74.9(7) . . ?
F4A P1 F1 88.6(2) . . ?
F4A P1 F2 93.4(2) . . ?
F4A P1 F6A 177.4(3) . . ?
F4A P1 F5A 94.5(3) . . ?
F4A P1 F3A 90.2(3) . . ?
F5A P1 F1 89.1(3) . . ?
F5A P1 F2 93.2(3) . . ?
F5A P1 F6A 87.9(3) . . ?
F5A P1 F3A 175.1(3) . . ?
F3A P1 F6A 87.4(3) . . ?
F5B P1 F4B 84.4(14) . . ?
F3B P1 F1 89.9(7) . . ?
F3B P1 F2 89.7(7) . . ?
F3B P1 F5B 163.3(16) . . ?
F3B P1 F4B 79.2(13) . . ?
F6B P1 F1 73.9(10) . . ?
F6B P1 F2 103.2(10) . . ?
F6B P1 F5B 90.6(15) . . ?
F6B P1 F3B 106.0(16) . . ?
F6B P1 F4B 174.6(14) . . ?
N10 N9 Fe1 137.4(3) . . ?
C20 N9 Fe1 116.7(3) . . ?
C20 N9 N10 105.5(4) . . ?
N6 N7 Fe1 139.3(3) . . ?
N6 N7 C14 105.6(3) . . ?
C14 N7 Fe1 115.0(3) . . ?
C4 N3 Fe1 119.6(3) . . ?
C4 N3 C8 121.5(3) . . ?
C8 N3 Fe1 118.9(3) . . ?
C15 N8 Fe1 119.0(3) . . ?
C19 N8 Fe1 120.4(3) . . ?
C19 N8 C15 120.4(4) . . ?
N5 N4 Fe1 138.6(3) . . ?
N5 N4 C9 105.9(4) . . ?
C9 N4 Fe1 115.4(3) . . ?
C30 N13 Fe2 118.9(3) . . ?
C26 N13 Fe2 120.3(3) . . ?
C26 N13 C30 120.8(4) . . ?
N11 N12 Fe2 138.1(3) . . ?
N11 N12 C25 105.2(4) . . ?
C25 N12 Fe2 115.7(3) . . ?
N4 N5 H5 124.2 . . ?
C11 N5 N4 111.6(4) . . ?
C11 N5 H5 124.2 . . ?
N15 N14 Fe2 139.2(3) . . ?
N15 N14 C31 105.6(4) . . ?
C31 N14 Fe2 113.6(3) . . ?
C37 N18 Fe2 118.9(3) . . ?
C37 N18 C41 120.6(3) . . ?
C41 N18 Fe2 120.4(3) . . ?
N1 N2 Fe1 138.2(3) . . ?
N1 N2 C3 106.0(3) . . ?
C3 N2 Fe1 115.6(3) . . ?
N20 N19 Fe2 138.9(3) . . ?
N20 N19 C42 105.1(4) . . ?
C42 N19 Fe2 115.5(3) . . ?
N2 N1 H1 124.5 . . ?
C1 N1 N2 110.9(3) . . ?
C1 N1 H1 124.5 . . ?
N17 N16 H16A 124.2 . . ?
C34 N16 H16A 124.2 . . ?
C34 N16 N17 111.6(3) . . ?
N9 N10 H10 124.4 . . ?
C22 N10 N9 111.2(4) . . ?
C22 N10 H10 124.4 . . ?
N16 N17 Fe2 137.1(3) . . ?
C36 N17 Fe2 116.3(3) . . ?
C36 N17 N16 105.5(4) . . ?
N7 N6 H6 124.4 . . ?
N7 N6 C12 111.3(4) . . ?
C12 N6 H6 124.4 . . ?
N14 N15 H15 124.1 . . ?
N14 N15 C33 111.8(4) . . ?
C33 N15 H15 124.1 . . ?
N19 N20 H20 123.9 . . ?
C44 N20 N19 112.2(4) . . ?
C44 N20 H20 123.9 . . ?
C82 N27 C81 117.0(4) . . ?
C79 N26 C80 117.3(4) . . ?
C46 N21 C45 116.8(4) . . ?
C67 N24 C68 116.6(4) . . ?
N12 N11 H11A 124.2 . . ?
N12 N11 C23 111.6(4) . . ?
C23 N11 H11A 124.2 . . ?
C91 N28 C92 117.0(4) . . ?
C56 N22 C55 117.0(4) . . ?
C57 N23 C58 117.0(4) . . ?
C70 N25 C69 116.8(5) . . ?
N13 C30 C31 114.1(4) . . ?
N13 C30 C29 120.3(4) . . ?
C29 C30 C31 125.5(4) . . ?
N7 C14 C15 115.0(4) . . ?
N7 C14 C13 110.5(4) . . ?
C13 C14 C15 134.5(4) . . ?
N17 C36 C37 116.3(4) . . ?
N17 C36 C35 110.6(4) . . ?
C35 C36 C37 133.1(4) . . ?
N3 C4 C3 111.2(3) . . ?
N3 C4 C5 121.1(4) . . ?
C5 C4 C3 127.8(4) . . ?
N9 C20 C19 113.7(4) . . ?
N9 C20 C21 111.0(4) . . ?
C21 C20 C19 135.3(4) . . ?
N18 C37 C36 113.7(3) . . ?
N18 C37 C38 120.9(4) . . ?
C38 C37 C36 125.5(4) . . ?
N19 C42 C41 117.1(4) . . ?
N19 C42 C43 110.3(4) . . ?
C43 C42 C41 132.6(4) . . ?
N8 C15 C14 111.2(4) . . ?
N8 C15 C16 120.6(4) . . ?
C16 C15 C14 128.1(4) . . ?
N4 C9 C8 115.0(4) . . ?
N4 C9 C10 109.4(4) . . ?
C10 C9 C8 135.7(4) . . ?
N3 C8 C9 111.2(3) . . ?
N3 C8 C7 119.6(4) . . ?
C7 C8 C9 129.1(4) . . ?
N2 C3 C4 114.4(4) . . ?
N2 C3 C2 110.2(4) . . ?
C2 C3 C4 135.3(4) . . ?
N14 C31 C30 117.7(4) . . ?
N14 C31 C32 110.0(4) . . ?
C32 C31 C30 132.2(4) . . ?
N18 C41 C42 112.8(3) . . ?
N18 C41 C40 121.0(4) . . ?
C40 C41 C42 126.1(4) . . ?
N8 C19 C20 110.2(4) . . ?
N8 C19 C18 121.4(4) . . ?
C18 C19 C20 128.3(4) . . ?
N13 C26 C25 113.2(4) . . ?
N13 C26 C27 121.3(4) . . ?
C27 C26 C25 125.5(4) . . ?
C19 C18 H18 120.8 . . ?
C19 C18 C17 118.3(4) . . ?
C17 C18 H18 120.8 . . ?
C7 C6 H6A 120.1 . . ?
C7 C6 C5 119.9(4) . . ?
C5 C6 H6A 120.1 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(4) . . ?
C39 C40 H40 120.5 . . ?
C3 C2 H2 127.9 . . ?
C1 C2 C3 104.2(4) . . ?
C1 C2 H2 127.9 . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.3 . . ?
C48 C49 C47 116.8(4) . . ?
C48 C49 C50 120.2(4) . . ?
C47 C49 C50 123.0(4) . . ?
N12 C25 C26 116.0(4) . . ?
N12 C25 C24 110.8(4) . . ?
C24 C25 C26 133.1(4) . . ?
N1 C1 C2 108.7(4) . . ?
N1 C1 H1A 125.7 . . ?
C2 C1 H1A 125.7 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 H38 120.8 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C90 C88 C87 120.1(5) . . ?
C90 C88 C89 117.0(4) . . ?
C89 C88 C87 122.8(4) . . ?
C14 C13 H13 127.7 . . ?
C12 C13 C14 104.6(4) . . ?
C12 C13 H13 127.7 . . ?
C54 C52 C51 122.4(5) . . ?
C53 C52 C51 120.0(5) . . ?
C53 C52 C54 117.6(4) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(5) . . ?
C28 C27 H27 120.7 . . ?
N16 C34 H34 126.3 . . ?
N16 C34 C35 107.5(4) . . ?
C35 C34 H34 126.3 . . ?
C20 C21 H21 127.8 . . ?
C22 C21 C20 104.4(4) . . ?
C22 C21 H21 127.8 . . ?
C49 C48 H48 120.3 . . ?
C46 C48 C49 119.4(5) . . ?
C46 C48 H48 120.3 . . ?
C36 C35 H35 127.6 . . ?
C34 C35 C36 104.7(4) . . ?
C34 C35 H35 127.6 . . ?
C88 C90 H90 120.0 . . ?
C88 C90 C92 119.9(5) . . ?
C92 C90 H90 120.0 . . ?
C84 C85 C86 121.9(4) . . ?
C83 C85 C86 121.1(5) . . ?
C83 C85 C84 117.1(4) . . ?
C9 C10 H10A 127.4 . . ?
C11 C10 C9 105.2(4) . . ?
C11 C10 H10A 127.4 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.6 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C31 C32 H32 127.4 . . ?
C33 C32 C31 105.1(4) . . ?
C33 C32 H32 127.4 . . ?
N6 C12 C13 108.1(4) . . ?
N6 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
C42 C43 H43 127.4 . . ?
C44 C43 C42 105.2(4) . . ?
C44 C43 H43 127.4 . . ?
N11 C23 H23 126.2 . . ?
N11 C23 C24 107.7(4) . . ?
C24 C23 H23 126.2 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.1(4) . . ?
C28 C29 H29 120.5 . . ?
N15 C33 C32 107.4(4) . . ?
N15 C33 H33 126.3 . . ?
C32 C33 H33 126.3 . . ?
C65 C64 C66 116.9(5) . . ?
C65 C64 C63 118.3(5) . . ?
C66 C64 C63 124.8(5) . . ?
C52 C51 H51 117.2 . . ?
C50 C51 C52 125.6(5) . . ?
C50 C51 H51 117.2 . . ?
N21 C46 C48 123.7(5) . . ?
N21 C46 H46 118.1 . . ?
C48 C46 H46 118.1 . . ?
N10 C22 C21 107.9(4) . . ?
N10 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
N27 C82 H82 117.9 . . ?
N27 C82 C84 124.1(5) . . ?
C84 C82 H82 117.9 . . ?
C88 C87 H87 116.6 . . ?
C86 C87 C88 126.7(5) . . ?
C86 C87 H87 116.6 . . ?
C60 C61 C62 118.4(5) . . ?
C59 C61 C60 116.5(5) . . ?
C59 C61 C62 125.0(5) . . ?
C52 C54 H54 120.6 . . ?
C56 C54 C52 118.9(5) . . ?
C56 C54 H54 120.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C49 C47 H47 120.3 . . ?
C45 C47 C49 119.5(5) . . ?
C45 C47 H47 120.3 . . ?
N5 C11 C10 108.0(4) . . ?
N5 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
N27 C81 H81 118.5 . . ?
N27 C81 C83 123.0(5) . . ?
C83 C81 H81 118.5 . . ?
C25 C24 H24 127.7 . . ?
C23 C24 C25 104.7(4) . . ?
C23 C24 H24 127.7 . . ?
N24 C67 H67 118.1 . . ?
N24 C67 C65 123.8(5) . . ?
C65 C67 H67 118.1 . . ?
C85 C86 H86 116.9 . . ?
C87 C86 C85 126.2(5) . . ?
C87 C86 H86 116.9 . . ?
N24 C68 H68 118.3 . . ?
N24 C68 C66 123.4(5) . . ?
C66 C68 H68 118.3 . . ?
N25 C69 H69 119.4 . . ?
N25 C69 C71 121.1(7) . . ?
C71 C69 H69 119.4 . . ?
C49 C50 H50 117.2 . . ?
C51 C50 C49 125.5(5) . . ?
C51 C50 H50 117.2 . . ?
C64 C65 H65 120.0 . . ?
C67 C65 C64 120.1(5) . . ?
C67 C65 H65 120.0 . . ?
C85 C84 H84 120.7 . . ?
C82 C84 C85 118.6(5) . . ?
C82 C84 H84 120.7 . . ?
N22 C55 H55 118.3 . . ?
N22 C55 C53 123.3(5) . . ?
C53 C55 H55 118.3 . . ?
C64 C66 C68 119.1(5) . . ?
C64 C66 H66 120.4 . . ?
C68 C66 H66 120.4 . . ?
C88 C89 H89 120.6 . . ?
C91 C89 C88 118.7(5) . . ?
C91 C89 H89 120.6 . . ?
N26 C79 H79 118.3 . . ?
N26 C79 C77 123.3(5) . . ?
C77 C79 H79 118.3 . . ?
N28 C91 C89 124.1(5) . . ?
N28 C91 H91 117.9 . . ?
C89 C91 H91 117.9 . . ?
N28 C92 C90 123.1(5) . . ?
N28 C92 H92 118.4 . . ?
C90 C92 H92 118.4 . . ?
C85 C83 H83 120.0 . . ?
C81 C83 C85 120.1(5) . . ?
C81 C83 H83 120.0 . . ?
N20 C44 C43 107.2(4) . . ?
N20 C44 H44 126.4 . . ?
C43 C44 H44 126.4 . . ?
N21 C45 C47 123.6(5) . . ?
N21 C45 H45 118.2 . . ?
C47 C45 H45 118.2 . . ?
N23 C58 H58 118.1 . . ?
N23 C58 C60 123.8(5) . . ?
C60 C58 H58 118.1 . . ?
N26 C80 H80 118.7 . . ?
N26 C80 C78 122.7(6) . . ?
C78 C80 H80 118.7 . . ?
N23 C57 H57 118.3 . . ?
N23 C57 C59 123.4(6) . . ?
C59 C57 H57 118.3 . . ?
N25 C70 H70 117.4 . . ?
N25 C70 C72 125.2(7) . . ?
C72 C70 H70 117.4 . . ?
C61 C60 H60 120.1 . . ?
C58 C60 C61 119.8(6) . . ?
C58 C60 H60 120.1 . . ?
N22 C56 C54 123.6(5) . . ?
N22 C56 H56 118.2 . . ?
C54 C56 H56 118.2 . . ?
C77 C76 C78 116.9(5) . . ?
C77 C76 C75A 111.2(6) . . ?
C77 C76 C75B 144.5(8) . . ?
C78 C76 C75A 131.9(6) . . ?
C78 C76 C75B 98.7(8) . . ?
C61 C59 C57 119.4(5) . . ?
C61 C59 H59 120.3 . . ?
C57 C59 H59 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C53 C52 119.5(5) . . ?
C55 C53 H53 120.3 . . ?
C79 C77 H77 119.8 . . ?
C76 C77 C79 120.4(6) . . ?
C76 C77 H77 119.8 . . ?
C80 C78 H78 120.3 . . ?
C76 C78 C80 119.4(5) . . ?
C76 C78 H78 120.3 . . ?
C64 C63 H63 117.7 . . ?
C62 C63 C64 124.7(6) . . ?
C62 C63 H63 117.7 . . ?
C61 C62 H62 117.0 . . ?
C63 C62 C61 126.1(6) . . ?
C63 C62 H62 117.0 . . ?
C71 C73 C74A 132.1(8) . . ?
C71 C73 C74B 94.0(9) . . ?
C72 C73 C71 116.7(5) . . ?
C72 C73 C74A 111.2(8) . . ?
C72 C73 C74B 149.2(9) . . ?
C69 C71 H71 119.6 . . ?
C73 C71 C69 120.7(7) . . ?
C73 C71 H71 119.6 . . ?
C70 C72 C73 119.5(7) . . ?
C70 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C76 C75A H75A 119.1 . . ?
C74A C75A C76 121.7(8) . . ?
C74A C75A H75A 119.1 . . ?
C73 C74A H74A 120.8 . . ?
C75A C74A C73 118.4(8) . . ?
C75A C74A H74A 120.8 . . ?
C76 C75B H75B 123.8 . . ?
C74B C75B C76 112.4(13) . . ?
C74B C75B H75B 123.8 . . ?
C73 C74B H74B 124.6 . . ?
C75B C74B C73 110.8(13) . . ?
C75B C74B H74B 124.6 . . ?
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
Fe1 N9 1.974(4) . ?
Fe1 N7 1.991(3) . ?
Fe1 N3 1.941(3) . ?
Fe1 N8 1.932(3) . ?
Fe1 N4 1.977(4) . ?
Fe1 N2 1.986(4) . ?
Fe2 N13 2.122(3) . ?
Fe2 N12 2.185(4) . ?
Fe2 N14 2.203(4) . ?
Fe2 N18 2.132(3) . ?
Fe2 N19 2.196(4) . ?
Fe2 N17 2.156(4) . ?
P2 F7 1.575(3) . ?
P2 F8 1.595(4) . ?
P2 F12A 1.517(6) . ?
P2 F10A 1.622(7) . ?
P2 F11A 1.635(6) . ?
P2 F9A 1.524(8) . ?
P2 F12B 1.679(11) . ?
P2 F9B 1.555(13) . ?
P2 F10B 1.446(11) . ?
P2 F11B 1.545(13) . ?
P4 F21 1.584(3) . ?
P4 F20 1.594(3) . ?
P4 F24 1.599(3) . ?
P4 F19 1.592(4) . ?
P4 F22 1.591(4) . ?
P4 F23 1.593(4) . ?
P3 F18 1.590(3) . ?
P3 F15 1.591(3) . ?
P3 F17 1.602(3) . ?
P3 F16 1.592(4) . ?
P3 F13 1.584(4) . ?
P3 F14 1.597(4) . ?
P1 F1 1.593(3) . ?
P1 F2 1.589(4) . ?
P1 F6A 1.620(4) . ?
P1 F4A 1.557(4) . ?
P1 F5A 1.578(5) . ?
P1 F3A 1.611(5) . ?
P1 F5B 1.603(18) . ?
P1 F3B 1.573(15) . ?
P1 F4B 1.681(16) . ?
P1 F6B 1.542(17) . ?
N9 N10 1.350(5) . ?
N9 C20 1.342(5) . ?
N7 N6 1.335(5) . ?
N7 C14 1.349(5) . ?
N3 C4 1.338(5) . ?
N3 C8 1.354(5) . ?
N8 C15 1.354(5) . ?
N8 C19 1.340(6) . ?
N4 N5 1.342(5) . ?
N4 C9 1.355(5) . ?
N13 C30 1.343(5) . ?
N13 C26 1.334(6) . ?
N12 N11 1.334(5) . ?
N12 C25 1.348(6) . ?
N5 H5 0.8600 . ?
N5 C11 1.335(6) . ?
N14 N15 1.334(5) . ?
N14 C31 1.350(5) . ?
N18 C37 1.340(6) . ?
N18 C41 1.345(6) . ?
N2 N1 1.341(5) . ?
N2 C3 1.348(5) . ?
N19 N20 1.344(5) . ?
N19 C42 1.348(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.334(6) . ?
N16 H16A 0.8600 . ?
N16 N17 1.347(5) . ?
N16 C34 1.338(6) . ?
N10 H10 0.8600 . ?
N10 C22 1.333(6) . ?
N17 C36 1.342(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.341(6) . ?
N15 H15 0.8600 . ?
N15 C33 1.345(6) . ?
N20 H20 0.8600 . ?
N20 C44 1.338(6) . ?
N27 C82 1.328(7) . ?
N27 C81 1.340(7) . ?
N26 C79 1.324(7) . ?
N26 C80 1.334(7) . ?
N21 C46 1.332(7) . ?
N21 C45 1.336(7) . ?
N24 C67 1.328(7) . ?
N24 C68 1.338(7) . ?
N11 H11A 0.8600 . ?
N11 C23 1.336(6) . ?
N28 C91 1.327(7) . ?
N28 C92 1.334(7) . ?
N22 C55 1.339(7) . ?
N22 C56 1.337(7) . ?
N23 C58 1.326(8) . ?
N23 C57 1.322(7) . ?
N25 C69 1.346(8) . ?
N25 C70 1.327(8) . ?
C30 C31 1.447(7) . ?
C30 C29 1.394(6) . ?
C14 C15 1.453(7) . ?
C14 C13 1.390(6) . ?
C36 C37 1.457(6) . ?
C36 C35 1.396(6) . ?
C4 C3 1.456(6) . ?
C4 C5 1.389(6) . ?
C20 C19 1.473(6) . ?
C20 C21 1.386(7) . ?
C37 C38 1.402(6) . ?
C42 C41 1.458(6) . ?
C42 C43 1.399(6) . ?
C15 C16 1.387(6) . ?
C9 C8 1.440(6) . ?
C9 C10 1.405(6) . ?
C8 C7 1.393(5) . ?
C3 C2 1.399(6) . ?
C31 C32 1.398(6) . ?
C41 C40 1.388(6) . ?
C19 C18 1.385(6) . ?
C26 C25 1.482(6) . ?
C26 C27 1.389(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(7) . ?
C6 H6A 0.9300 . ?
C6 C7 1.383(7) . ?
C6 C5 1.394(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.380(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.376(6) . ?
C7 H7 0.9300 . ?
C49 C48 1.391(7) . ?
C49 C47 1.396(7) . ?
C49 C50 1.468(6) . ?
C25 C24 1.381(7) . ?
C1 H1A 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.385(7) . ?
C39 H39 0.9300 . ?
C5 H5A 0.9300 . ?
C88 C90 1.383(7) . ?
C88 C87 1.467(6) . ?
C88 C89 1.397(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.369(7) . ?
C52 C51 1.469(6) . ?
C52 C54 1.395(7) . ?
C52 C53 1.381(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(6) . ?
C48 H48 0.9300 . ?
C48 C46 1.384(7) . ?
C35 H35 0.9300 . ?
C90 H90 0.9300 . ?
C90 C92 1.385(7) . ?
C85 C86 1.465(6) . ?
C85 C84 1.401(7) . ?
C85 C83 1.386(7) . ?
C10 H10A 0.9300 . ?
C10 C11 1.370(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.368(7) . ?
C12 H12 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.374(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.377(7) . ?
C33 H33 0.9300 . ?
C64 C65 1.381(8) . ?
C64 C66 1.390(8) . ?
C64 C63 1.479(7) . ?
C51 H51 0.9300 . ?
C51 C50 1.326(7) . ?
C46 H46 0.9300 . ?
C22 H22 0.9300 . ?
C82 H82 0.9300 . ?
C82 C84 1.382(6) . ?
C87 H87 0.9300 . ?
C87 C86 1.320(7) . ?
C61 C60 1.390(8) . ?
C61 C59 1.386(9) . ?
C61 C62 1.468(7) . ?
C54 H54 0.9300 . ?
C54 C56 1.380(7) . ?
C28 H28 0.9300 . ?
C47 H47 0.9300 . ?
C47 C45 1.380(7) . ?
C11 H11 0.9300 . ?
C81 H81 0.9300 . ?
C81 C83 1.376(7) . ?
C24 H24 0.9300 . ?
C67 H67 0.9300 . ?
C67 C65 1.375(7) . ?
C86 H86 0.9300 . ?
C68 H68 0.9300 . ?
C68 C66 1.394(7) . ?
C69 H69 0.9300 . ?
C69 C71 1.400(8) . ?
C50 H50 0.9300 . ?
C65 H65 0.9300 . ?
C84 H84 0.9300 . ?
C55 H55 0.9300 . ?
C55 C53 1.380(7) . ?
C66 H66 0.9300 . ?
C89 H89 0.9300 . ?
C89 C91 1.386(7) . ?
C79 H79 0.9300 . ?
C79 C77 1.380(7) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C83 H83 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C58 H58 0.9300 . ?
C58 C60 1.377(7) . ?
C80 H80 0.9300 . ?
C80 C78 1.397(8) . ?
C57 H57 0.9300 . ?
C57 C59 1.398(7) . ?
C70 H70 0.9300 . ?
C70 C72 1.363(8) . ?
C60 H60 0.9300 . ?
C56 H56 0.9300 . ?
C76 C77 1.370(9) . ?
C76 C78 1.391(10) . ?
C76 C75A 1.492(9) . ?
C76 C75B 1.558(14) . ?
C59 H59 0.9300 . ?
C53 H53 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.311(8) . ?
C62 H62 0.9300 . ?
C73 C71 1.389(12) . ?
C73 C72 1.372(12) . ?
C73 C74A 1.490(9) . ?
C73 C74B 1.597(14) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C75A H75A 0.9300 . ?
C75A C74A 1.330(11) . ?
C74A H74A 0.9300 . ?
C75B H75B 0.9300 . ?
C75B C74B 1.29(2) . ?
C74B H74B 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
Fe1 N9 N10 C22 170.9(3) . . . . ?
Fe1 N9 C20 C19 5.1(5) . . . . ?
Fe1 N9 C20 C21 -172.9(3) . . . . ?
Fe1 N7 N6 C12 -173.5(4) . . . . ?
Fe1 N7 C14 C15 -4.0(5) . . . . ?
Fe1 N7 C14 C13 175.0(3) . . . . ?
Fe1 N3 C4 C3 1.7(5) . . . . ?
Fe1 N3 C4 C5 -177.4(3) . . . . ?
Fe1 N3 C8 C9 -0.6(5) . . . . ?
Fe1 N3 C8 C7 176.8(3) . . . . ?
Fe1 N8 C15 C14 1.3(5) . . . . ?
Fe1 N8 C15 C16 -179.2(3) . . . . ?
Fe1 N8 C19 C20 0.1(5) . . . . ?
Fe1 N8 C19 C18 178.1(3) . . . . ?
Fe1 N4 N5 C11 -175.7(4) . . . . ?
Fe1 N4 C9 C8 -2.8(5) . . . . ?
Fe1 N4 C9 C10 177.3(3) . . . . ?
Fe1 N2 N1 C1 -175.1(4) . . . . ?
Fe1 N2 C3 C4 -4.5(5) . . . . ?
Fe1 N2 C3 C2 176.5(3) . . . . ?
Fe2 N13 C30 C31 4.1(5) . . . . ?
Fe2 N13 C30 C29 -178.6(3) . . . . ?
Fe2 N13 C26 C25 -2.5(5) . . . . ?
Fe2 N13 C26 C27 178.8(3) . . . . ?
Fe2 N12 N11 C23 -166.0(4) . . . . ?
Fe2 N12 C25 C26 -8.4(5) . . . . ?
Fe2 N12 C25 C24 169.6(3) . . . . ?
Fe2 N14 N15 C33 164.5(4) . . . . ?
Fe2 N14 C31 C30 9.6(5) . . . . ?
Fe2 N14 C31 C32 -169.1(3) . . . . ?
Fe2 N18 C37 C36 -2.4(5) . . . . ?
Fe2 N18 C37 C38 176.7(3) . . . . ?
Fe2 N18 C41 C42 0.7(5) . . . . ?
Fe2 N18 C41 C40 -176.3(3) . . . . ?
Fe2 N19 N20 C44 170.7(4) . . . . ?
Fe2 N19 C42 C41 7.4(5) . . . . ?
Fe2 N19 C42 C43 -173.3(3) . . . . ?
Fe2 N17 C36 C37 8.5(5) . . . . ?
Fe2 N17 C36 C35 -170.0(3) . . . . ?
N9 N10 C22 C21 0.5(6) . . . . ?
N9 C20 C19 N8 -3.3(5) . . . . ?
N9 C20 C19 C18 178.8(4) . . . . ?
N9 C20 C21 C22 -0.4(5) . . . . ?
N7 N6 C12 C13 0.1(6) . . . . ?
N7 C14 C15 N8 1.9(5) . . . . ?
N7 C14 C15 C16 -177.7(4) . . . . ?
N7 C14 C13 C12 0.6(5) . . . . ?
N3 C4 C3 N2 1.8(5) . . . . ?
N3 C4 C3 C2 -179.4(5) . . . . ?
N3 C4 C5 C6 -0.4(7) . . . . ?
N3 C8 C7 C6 1.5(7) . . . . ?
N8 C15 C16 C17 1.7(7) . . . . ?
N8 C19 C18 C17 0.3(7) . . . . ?
N4 N5 C11 C10 -1.0(6) . . . . ?
N4 C9 C8 N3 2.2(5) . . . . ?
N4 C9 C8 C7 -175.0(4) . . . . ?
N4 C9 C10 C11 -0.6(5) . . . . ?
N13 C30 C31 N14 -9.2(6) . . . . ?
N13 C30 C31 C32 169.1(5) . . . . ?
N13 C30 C29 C28 -0.6(7) . . . . ?
N13 C26 C25 N12 7.2(6) . . . . ?
N13 C26 C25 C24 -170.2(5) . . . . ?
N13 C26 C27 C28 0.1(7) . . . . ?
N12 N11 C23 C24 -0.9(6) . . . . ?
N12 C25 C24 C23 0.4(6) . . . . ?
N5 N4 C9 C8 179.9(4) . . . . ?
N5 N4 C9 C10 0.0(5) . . . . ?
N14 N15 C33 C32 -0.6(6) . . . . ?
N14 C31 C32 C33 0.2(6) . . . . ?
N18 C37 C38 C39 0.1(7) . . . . ?
N18 C41 C40 C39 -0.8(7) . . . . ?
N2 N1 C1 C2 -0.2(6) . . . . ?
N2 C3 C2 C1 -0.1(5) . . . . ?
N19 N20 C44 C43 0.2(6) . . . . ?
N19 C42 C41 N18 -5.4(6) . . . . ?
N19 C42 C41 C40 171.4(4) . . . . ?
N19 C42 C43 C44 0.1(6) . . . . ?
N1 N2 C3 C4 179.1(3) . . . . ?
N1 N2 C3 C2 0.0(5) . . . . ?
N16 N17 C36 C37 178.7(4) . . . . ?
N16 N17 C36 C35 0.2(5) . . . . ?
N16 C34 C35 C36 0.1(5) . . . . ?
N10 N9 C20 C19 178.8(4) . . . . ?
N10 N9 C20 C21 0.7(5) . . . . ?
N17 N16 C34 C35 0.1(6) . . . . ?
N17 C36 C37 N18 -4.0(6) . . . . ?
N17 C36 C37 C38 176.9(4) . . . . ?
N17 C36 C35 C34 -0.2(5) . . . . ?
N6 N7 C14 C15 -179.6(4) . . . . ?
N6 N7 C14 C13 -0.6(5) . . . . ?
N15 N14 C31 C30 178.2(4) . . . . ?
N15 N14 C31 C32 -0.6(5) . . . . ?
N20 N19 C42 C41 -179.2(4) . . . . ?
N20 N19 C42 C43 0.0(5) . . . . ?
N27 C82 C84 C85 -2.0(8) . . . . ?
N27 C81 C83 C85 -0.5(9) . . . . ?
N26 C79 C77 C76 -0.2(9) . . . . ?
N26 C80 C78 C76 0.1(9) . . . . ?
N24 C67 C65 C64 0.2(9) . . . . ?
N24 C68 C66 C64 0.5(9) . . . . ?
N11 N12 C25 C26 -178.9(4) . . . . ?
N11 N12 C25 C24 -1.0(5) . . . . ?
N11 C23 C24 C25 0.3(6) . . . . ?
N22 C55 C53 C52 1.1(8) . . . . ?
N23 C58 C60 C61 -1.4(9) . . . . ?
N23 C57 C59 C61 0.6(9) . . . . ?
N25 C69 C71 C73 0.1(9) . . . . ?
N25 C70 C72 C73 -0.5(9) . . . . ?
C30 N13 C26 C25 177.8(4) . . . . ?
C30 N13 C26 C27 -0.8(7) . . . . ?
C30 C31 C32 C33 -178.3(5) . . . . ?
C30 C29 C28 C27 -0.2(7) . . . . ?
C14 N7 N6 C12 0.3(5) . . . . ?
C14 C15 C16 C17 -178.8(4) . . . . ?
C14 C13 C12 N6 -0.4(5) . . . . ?
C36 C37 C38 C39 179.1(4) . . . . ?
C4 N3 C8 C9 -178.7(4) . . . . ?
C4 N3 C8 C7 -1.2(6) . . . . ?
C4 C3 C2 C1 -178.9(5) . . . . ?
C20 N9 N10 C22 -0.7(5) . . . . ?
C20 C19 C18 C17 177.9(4) . . . . ?
C20 C21 C22 N10 0.0(5) . . . . ?
C37 N18 C41 C42 177.9(4) . . . . ?
C37 N18 C41 C40 0.9(6) . . . . ?
C37 C36 C35 C34 -178.3(5) . . . . ?
C37 C38 C39 C40 0.0(7) . . . . ?
C42 N19 N20 C44 -0.1(5) . . . . ?
C42 C41 C40 C39 -177.4(4) . . . . ?
C42 C43 C44 N20 -0.2(6) . . . . ?
C15 N8 C19 C20 -175.3(4) . . . . ?
C15 N8 C19 C18 2.7(7) . . . . ?
C15 C14 C13 C12 179.3(5) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C9 N4 N5 C11 0.6(5) . . . . ?
C9 C8 C7 C6 178.5(4) . . . . ?
C9 C10 C11 N5 0.9(5) . . . . ?
C8 N3 C4 C3 179.8(4) . . . . ?
C8 N3 C4 C5 0.7(6) . . . . ?
C8 C9 C10 C11 179.5(5) . . . . ?
C3 N2 N1 C1 0.1(5) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C3 C2 C1 N1 0.2(5) . . . . ?
C31 N14 N15 C33 0.7(5) . . . . ?
C31 C30 C29 C28 176.4(4) . . . . ?
C31 C32 C33 N15 0.2(6) . . . . ?
C41 N18 C37 C36 -179.7(4) . . . . ?
C41 N18 C37 C38 -0.6(6) . . . . ?
C41 C42 C43 C44 179.2(5) . . . . ?
C41 C40 C39 C38 0.3(7) . . . . ?
C19 N8 C15 C14 176.7(4) . . . . ?
C19 N8 C15 C16 -3.7(6) . . . . ?
C19 C20 C21 C22 -177.9(5) . . . . ?
C19 C18 C17 C16 -2.2(7) . . . . ?
C26 N13 C30 C31 -176.3(4) . . . . ?
C26 N13 C30 C29 1.1(6) . . . . ?
C26 C25 C24 C23 177.9(5) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C7 C6 C5 C4 0.7(7) . . . . ?
C49 C48 C46 N21 1.2(8) . . . . ?
C49 C47 C45 N21 -0.1(8) . . . . ?
C25 N12 N11 C23 1.2(6) . . . . ?
C25 C26 C27 C28 -178.4(4) . . . . ?
C5 C4 C3 N2 -179.1(4) . . . . ?
C5 C4 C3 C2 -0.4(8) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C88 C90 C92 N28 -0.7(9) . . . . ?
C88 C87 C86 C85 -178.9(5) . . . . ?
C88 C89 C91 N28 -0.7(9) . . . . ?
C13 C14 C15 N8 -176.8(5) . . . . ?
C13 C14 C15 C16 3.6(9) . . . . ?
C52 C51 C50 C49 178.5(5) . . . . ?
C52 C54 C56 N22 2.1(8) . . . . ?
C27 C26 C25 N12 -174.2(4) . . . . ?
C27 C26 C25 C24 8.4(9) . . . . ?
C34 N16 N17 Fe2 166.9(4) . . . . ?
C34 N16 N17 C36 -0.2(5) . . . . ?
C21 C20 C19 N8 174.1(5) . . . . ?
C21 C20 C19 C18 -3.7(9) . . . . ?
C48 C49 C47 C45 4.0(7) . . . . ?
C48 C49 C50 C51 -163.3(5) . . . . ?
C35 C36 C37 N18 174.0(5) . . . . ?
C35 C36 C37 C38 -5.1(8) . . . . ?
C90 C88 C87 C86 168.6(5) . . . . ?
C90 C88 C89 C91 -2.1(8) . . . . ?
C10 C9 C8 N3 -177.9(5) . . . . ?
C10 C9 C8 C7 4.9(9) . . . . ?
C43 C42 C41 N18 175.6(5) . . . . ?
C43 C42 C41 C40 -7.7(8) . . . . ?
C29 C30 C31 N14 173.6(4) . . . . ?
C29 C30 C31 C32 -8.0(8) . . . . ?
C64 C63 C62 C61 -177.9(5) . . . . ?
C51 C52 C54 C56 176.8(5) . . . . ?
C51 C52 C53 C55 -178.3(5) . . . . ?
C46 N21 C45 C47 -3.3(8) . . . . ?
C82 N27 C81 C83 0.9(8) . . . . ?
C87 C88 C90 C92 -174.7(5) . . . . ?
C87 C88 C89 C91 175.3(5) . . . . ?
C54 C52 C51 C50 -9.4(8) . . . . ?
C54 C52 C53 C55 2.1(8) . . . . ?
C47 C49 C48 C46 -4.5(7) . . . . ?
C47 C49 C50 C51 14.4(8) . . . . ?
C81 N27 C82 C84 0.4(8) . . . . ?
C67 N24 C68 C66 0.3(8) . . . . ?
C86 C85 C84 C82 -178.1(5) . . . . ?
C86 C85 C83 C81 179.3(5) . . . . ?
C68 N24 C67 C65 -0.6(8) . . . . ?
C69 N25 C70 C72 0.6(8) . . . . ?
C50 C49 C48 C46 173.4(5) . . . . ?
C50 C49 C47 C45 -173.8(5) . . . . ?
C65 C64 C66 C68 -0.9(8) . . . . ?
C65 C64 C63 C62 -178.8(5) . . . . ?
C84 C85 C86 C87 5.7(8) . . . . ?
C84 C85 C83 C81 -1.2(8) . . . . ?
C55 N22 C56 C54 1.0(8) . . . . ?
C66 C64 C65 C67 0.6(8) . . . . ?
C66 C64 C63 C62 1.4(9) . . . . ?
C89 C88 C90 C92 2.8(8) . . . . ?
C89 C88 C87 C86 -8.8(8) . . . . ?
C79 N26 C80 C78 1.0(8) . . . . ?
C91 N28 C92 C90 -2.0(8) . . . . ?
C92 N28 C91 C89 2.7(8) . . . . ?
C83 C85 C86 C87 -174.8(5) . . . . ?
C83 C85 C84 C82 2.3(7) . . . . ?
C45 N21 C46 C48 2.7(8) . . . . ?
C58 N23 C57 C59 -1.6(9) . . . . ?
C80 N26 C79 C77 -1.0(8) . . . . ?
C57 N23 C58 C60 2.0(8) . . . . ?
C70 N25 C69 C71 -0.4(8) . . . . ?
C60 C61 C59 C57 0.1(8) . . . . ?
C60 C61 C62 C63 178.2(5) . . . . ?
C56 N22 C55 C53 -2.7(8) . . . . ?
C76 C75A C74A C73 -179.8(6) . . . . ?
C76 C75B C74B C73 -179.0(8) . . . . ?
C59 C61 C60 C58 0.2(8) . . . . ?
C59 C61 C62 C63 -3.2(9) . . . . ?
C53 C52 C51 C50 171.0(5) . . . . ?
C53 C52 C54 C56 -3.6(8) . . . . ?
C77 C76 C78 C80 -1.2(8) . . . . ?
C77 C76 C75A C74A -179.1(7) . . . . ?
C77 C76 C75B C74B 6.6(19) . . . . ?
C78 C76 C77 C79 1.3(8) . . . . ?
C78 C76 C75A C74A 3.9(12) . . . . ?
C78 C76 C75B C74B -173.2(11) . . . . ?
C63 C64 C65 C67 -179.2(5) . . . . ?
C63 C64 C66 C68 178.9(5) . . . . ?
C62 C61 C60 C58 178.9(5) . . . . ?
C62 C61 C59 C57 -178.5(5) . . . . ?
C71 C73 C72 C70 0.2(9) . . . . ?
C71 C73 C74A C75A -2.5(12) . . . . ?
C71 C73 C74B C75B 174.1(11) . . . . ?
C72 C73 C71 C69 0.0(9) . . . . ?
C72 C73 C74A C75A 178.0(7) . . . . ?
C72 C73 C74B C75B -11(2) . . . . ?
C75A C76 C77 C79 -176.2(5) . . . . ?
C75A C76 C78 C80 175.7(6) . . . . ?
C75A C76 C75B C74B 2.8(9) . . . . ?
C74A C73 C71 C69 -179.4(6) . . . . ?
C74A C73 C72 C70 179.7(6) . . . . ?
C74A C73 C74B C75B -1.8(9) . . . . ?
C75B C76 C77 C79 -178.5(10) . . . . ?
C75B C76 C78 C80 178.6(7) . . . . ?
C75B C76 C75A C74A -1.5(10) . . . . ?
C74B C73 C71 C69 177.1(7) . . . . ?
C74B C73 C72 C70 -174.2(12) . . . . ?
C74B C73 C74A C75A 3.1(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
5.0270 3.1383 -7.5963 0.9522 0.0760 0.2958
-5.9318 4.6955 -1.4092 -0.7896 -0.0635 0.6103
-0.3516 14.4821 1.8709 0.0614 -0.7603 0.6467
1.5488 10.4767 11.2465 0.0782 -0.9874 -0.1374
2.3572 -4.2216 11.8252 0.0244 -0.3253 -0.9453
1.1880 -13.1178 3.0765 -0.0393 0.4777 -0.8776
-1.9210 8.5510 -9.1206 0.0234 0.0006 0.9997
-4.0101 -4.9368 9.0435 -0.8559 -0.0673 -0.5128
-0.2082 -8.1977 10.2566 -0.3597 -0.0274 -0.9326
-2.0332 -7.0515 -12.9652 -0.0722 0.9033 0.4229
-1.2908 -11.7107 -10.1537 -0.0792 0.9968 0.0057
6.0116 -4.3806 0.9623 0.8153 0.0655 -0.5754
