#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:55 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715326.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_7715326
loop_
_publ_author_name
'Hagiwara, Hiroaki'
'Sonoda, Kento'
_publ_section_title
;
 Impact of flexible hexyl chain ordering in a mononuclear spin crossover
 iron(III) complex.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5851
_journal_page_last               5860
_journal_paper_doi               10.1039/d4dt00425f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H46 Fe N8 O2, C24 H20 B'
_chemical_formula_sum            'C64 H66 B Fe N8 O2'
_chemical_formula_weight         1045.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-02-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-09 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.285(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8931(6)
_cell_length_b                   24.8823(9)
_cell_length_c                   16.3989(5)
_cell_measurement_reflns_used    13148
_cell_measurement_temperature    310(2)
_cell_measurement_theta_max      30.0790
_cell_measurement_theta_min      2.2920
_cell_volume                     5833.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      310(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   25.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   25.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193519000
_diffrn_orient_matrix_UB_12      -0.0255799000
_diffrn_orient_matrix_UB_13      -0.0137942000
_diffrn_orient_matrix_UB_21      0.0435277000
_diffrn_orient_matrix_UB_22      -0.0122610000
_diffrn_orient_matrix_UB_23      0.0203261000
_diffrn_orient_matrix_UB_31      -0.0138835000
_diffrn_orient_matrix_UB_32      -0.0027572000
_diffrn_orient_matrix_UB_33      0.0377862000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25336
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.678
_diffrn_reflns_theta_min         2.086
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.247
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0815P)²+1.3023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6119
_reflns_number_total             8032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00425f2.cif
_cod_data_source_block           1_310K
_cod_depositor_comments
'Adding full bibliography for 7715321--7715329.cif.'
_cod_database_code               7715326
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C1A-C2A
 1.53 with sigma of 0.02
 C1B-C2B
 1.53 with sigma of 0.02
 C2A-C3A
 1.53 with sigma of 0.02
 C2B-C3B
 1.53 with sigma of 0.02
 C3A-C4
 1.53 with sigma of 0.02
 C3B-C4
 1.53 with sigma of 0.02
 C4-C5
 1.53 with sigma of 0.02
 C5-C6
 1.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
3. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4AA,H4AB),
  C4(H4BC,H4BD), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B)
4.b Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_olex2_exptl_crystal_mounting_method Fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.141
_oxdiff_exptl_absorpt_empirical_full_min 0.876
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.500000 0.16186(2) 0.750000 0.04987(11) Uani 1 2 d S T P . .
O1 O 0.40716(9) 0.11172(5) 0.69248(7) 0.0641(3) Uani 1 1 d . . . . .
N1 N 0.68496(14) 0.29192(8) 0.81583(14) 0.0912(6) Uani 1 1 d . . . . .
N2 N 0.62805(13) 0.25761(7) 0.83892(11) 0.0824(5) Uani 1 1 d . . . . .
N3 N 0.59791(11) 0.22512(6) 0.77345(9) 0.0630(3) Uani 1 1 d . . . . .
N4 N 0.53830(10) 0.16664(5) 0.63665(9) 0.0575(3) Uani 1 1 d . . . . .
C1A C 0.4248(12) 0.5020(8) 0.8536(16) 0.60(2) Uani 0.658(5) 1 d D . . A 1
H1AA H 0.365913 0.506917 0.865726 0.893 Uiso 0.658(5) 1 calc R . . A 1
H1AB H 0.467308 0.529838 0.880762 0.893 Uiso 0.658(5) 1 calc R . . A 1
H1AC H 0.415668 0.503476 0.793366 0.893 Uiso 0.658(5) 1 calc R . . A 1
C1B C 0.477(3) 0.4348(16) 1.087(2) 0.60(2) Uani 0.342(5) 1 d D . . A 2
H1BA H 0.427395 0.421146 1.107759 0.893 Uiso 0.342(5) 1 calc R . . A 2
H1BB H 0.535177 0.432332 1.130453 0.893 Uiso 0.342(5) 1 calc R . . A 2
H1BC H 0.464553 0.471754 1.070391 0.893 Uiso 0.342(5) 1 calc R . . A 2
C2A C 0.4672(8) 0.4451(6) 0.8886(11) 0.368(10) Uani 0.658(5) 1 d D . . A 1
H2AA H 0.478030 0.442643 0.949602 0.441 Uiso 0.658(5) 1 calc R . . A 1
H2AB H 0.425970 0.416067 0.861495 0.441 Uiso 0.658(5) 1 calc R . . A 1
C2B C 0.4827(15) 0.4020(13) 1.0099(19) 0.368(10) Uani 0.342(5) 1 d D . . A 2
H2BA H 0.420200 0.404059 0.971246 0.441 Uiso 0.342(5) 1 calc R . . A 2
H2BB H 0.489787 0.365215 1.030428 0.441 Uiso 0.342(5) 1 calc R . . A 2
C3A C 0.5568(8) 0.4435(4) 0.8653(8) 0.273(7) Uani 0.658(5) 1 d D . . A 1
H3AA H 0.603354 0.466395 0.902514 0.328 Uiso 0.658(5) 1 calc R . . A 1
H3AB H 0.547685 0.454957 0.806990 0.328 Uiso 0.658(5) 1 calc R . . A 1
C3B C 0.5494(15) 0.4058(10) 0.9502(12) 0.273(7) Uani 0.342(5) 1 d D . . A 2
H3BA H 0.534372 0.442156 0.929305 0.328 Uiso 0.342(5) 1 calc R . . A 2
H3BB H 0.608660 0.409658 0.993524 0.328 Uiso 0.342(5) 1 calc R . . A 2
C4 C 0.5865(5) 0.3837(2) 0.8768(4) 0.216(3) Uani 1 1 d D . . . .
H4AA H 0.590447 0.371182 0.933696 0.259 Uiso 0.658(5) 1 calc R . . A 1
H4AB H 0.543213 0.361002 0.835876 0.259 Uiso 0.658(5) 1 calc R . . A 1
H4BC H 0.569787 0.345889 0.873647 0.259 Uiso 0.342(5) 1 calc R . . A 2
H4BD H 0.545616 0.399835 0.826034 0.259 Uiso 0.342(5) 1 calc R . . A 2
C5 C 0.6757(4) 0.3843(2) 0.8620(5) 0.237(3) Uani 1 1 d D . . . .
H5A H 0.712792 0.411621 0.898588 0.284 Uiso 1 1 calc R . . . .
H5B H 0.667176 0.396024 0.803880 0.284 Uiso 1 1 calc R . . . .
C6 C 0.7310(3) 0.33488(14) 0.8744(3) 0.1358(14) Uani 1 1 d D . . . .
H6A H 0.741292 0.322626 0.932404 0.163 Uiso 1 1 calc R . . . .
H6B H 0.791612 0.342424 0.865732 0.163 Uiso 1 1 calc R . . . .
C7 C 0.69058(16) 0.28227(9) 0.73736(16) 0.0882(6) Uani 1 1 d . . . . .
H7 H 0.725386 0.301090 0.707758 0.106 Uiso 1 1 calc R . . . .
C8 C 0.63450(13) 0.23902(7) 0.71003(12) 0.0677(4) Uani 1 1 d . . . . .
C9 C 0.60934(18) 0.20713(9) 0.63111(13) 0.0884(7) Uani 1 1 d . . . . .
H9A H 0.664435 0.189313 0.623662 0.106 Uiso 1 1 calc R . . . .
H9B H 0.584362 0.230480 0.582696 0.106 Uiso 1 1 calc R . . . .
C10 C 0.50846(12) 0.13570(7) 0.57126(9) 0.0582(4) Uani 1 1 d . . . . .
H10 H 0.534885 0.140933 0.526780 0.070 Uiso 1 1 calc R . . . .
C11 C 0.43949(12) 0.09443(6) 0.55978(9) 0.0557(3) Uani 1 1 d . . . . .
C12 C 0.42028(14) 0.06029(7) 0.48502(10) 0.0641(4) Uani 1 1 d . . . . .
C13 C 0.47107(17) 0.06319(8) 0.42372(11) 0.0796(6) Uani 1 1 d . . . . .
H13 H 0.517393 0.089094 0.429107 0.095 Uiso 1 1 calc R . . . .
C14 C 0.4522(2) 0.02794(10) 0.35635(13) 0.1001(8) Uani 1 1 d . . . . .
H14 H 0.486865 0.030259 0.317286 0.120 Uiso 1 1 calc R . . . .
C15 C 0.3826(2) -0.01118(11) 0.34503(14) 0.1108(10) Uani 1 1 d . . . . .
H15 H 0.370852 -0.034485 0.298898 0.133 Uiso 1 1 calc R . . . .
C16 C 0.3327(2) -0.01471(9) 0.40192(15) 0.1012(8) Uani 1 1 d . . . . .
H16 H 0.286143 -0.040642 0.394325 0.121 Uiso 1 1 calc R . . . .
C17 C 0.34969(16) 0.02033(8) 0.47343(12) 0.0773(5) Uani 1 1 d . . . . .
C18 C 0.29854(16) 0.01570(8) 0.53445(14) 0.0833(6) Uani 1 1 d . . . . .
H18 H 0.250718 -0.009537 0.525696 0.100 Uiso 1 1 calc R . . . .
C19 C 0.31715(14) 0.04667(8) 0.60442(13) 0.0740(5) Uani 1 1 d . . . . .
H19 H 0.281915 0.042623 0.642715 0.089 Uiso 1 1 calc R . . . .
C20 C 0.39017(12) 0.08560(7) 0.62059(10) 0.0573(4) Uani 1 1 d . . . . .
C21 C 0.94181(14) 0.23490(8) 0.80150(14) 0.0751(5) Uani 1 1 d . . . . .
C22 C 0.92710(17) 0.25005(11) 0.87805(16) 0.0926(7) Uani 1 1 d . . . . .
H22 H 0.956312 0.281030 0.904433 0.111 Uiso 1 1 calc R . . . .
C23 C 0.8708(2) 0.22122(16) 0.9175(2) 0.1327(12) Uani 1 1 d . . . . .
H23 H 0.863963 0.232562 0.969433 0.159 Uiso 1 1 calc R . . . .
C24 C 0.8256(3) 0.17615(18) 0.8792(3) 0.1483(15) Uani 1 1 d . . . . .
H24 H 0.787439 0.156695 0.904657 0.178 Uiso 1 1 calc R . . . .
C25 C 0.8368(3) 0.16021(13) 0.8044(3) 0.1381(15) Uani 1 1 d . . . . .
H25 H 0.805286 0.129900 0.777811 0.166 Uiso 1 1 calc R . . . .
C26 C 0.8953(2) 0.18850(10) 0.76577(19) 0.1059(8) Uani 1 1 d . . . . .
H26 H 0.903129 0.175861 0.714842 0.127 Uiso 1 1 calc R . . . .
C27 C 0.91816(11) 0.30841(6) 0.68612(10) 0.0565(3) Uani 1 1 d . . . . .
C28 C 0.89007(13) 0.35807(7) 0.71145(12) 0.0638(4) Uani 1 1 d . . . . .
H28 H 0.922265 0.371781 0.764321 0.077 Uiso 1 1 calc R . . . .
C29 C 0.81595(15) 0.38760(8) 0.66058(15) 0.0784(5) Uani 1 1 d . . . . .
H29 H 0.800024 0.420478 0.679633 0.094 Uiso 1 1 calc R . . . .
C30 C 0.76621(16) 0.36845(10) 0.58241(15) 0.0865(6) Uani 1 1 d . . . . .
H30 H 0.716987 0.388202 0.548048 0.104 Uiso 1 1 calc R . . . .
C31 C 0.79073(15) 0.31919(10) 0.55573(13) 0.0807(5) Uani 1 1 d . . . . .
H31 H 0.757316 0.305440 0.503264 0.097 Uiso 1 1 calc R . . . .
C32 C 0.86433(13) 0.29050(8) 0.60651(12) 0.0695(4) Uani 1 1 d . . . . .
H32 H 0.879075 0.257506 0.586930 0.083 Uiso 1 1 calc R . . . .
B1 B 1.000000 0.27181(11) 0.750000 0.0607(6) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O1 98.13(8) . 2_656 ?
O1 Fe1 N3 91.71(6) . 2_656 ?
O1 Fe1 N3 161.67(5) . . ?
O1 Fe1 N3 91.71(6) 2_656 . ?
O1 Fe1 N3 161.67(5) 2_656 2_656 ?
O1 Fe1 N4 86.46(5) . . ?
O1 Fe1 N4 97.83(5) 2_656 . ?
O1 Fe1 N4 97.83(5) . 2_656 ?
O1 Fe1 N4 86.46(5) 2_656 2_656 ?
N3 Fe1 N3 83.30(9) 2_656 . ?
N4 Fe1 N3 98.19(5) 2_656 . ?
N4 Fe1 N3 76.87(5) 2_656 2_656 ?
N4 Fe1 N3 98.19(5) . 2_656 ?
N4 Fe1 N3 76.87(5) . . ?
N4 Fe1 N4 173.49(7) . 2_656 ?
C20 O1 Fe1 134.63(11) . . ?
N2 N1 C6 119.9(2) . . ?
N2 N1 C7 112.09(17) . . ?
C7 N1 C6 128.0(2) . . ?
N3 N2 N1 105.09(16) . . ?
N2 N3 Fe1 131.84(12) . . ?
N2 N3 C8 110.62(15) . . ?
C8 N3 Fe1 117.38(12) . . ?
C9 N4 Fe1 118.01(11) . . ?
C10 N4 Fe1 125.88(11) . . ?
C10 N4 C9 116.04(14) . . ?
C3A C2A C1A 103.0(13) . . ?
C1B C2B C3B 132(3) . . ?
C2A C3A C4 103.9(11) . . ?
C4 C3B C2B 151(2) . . ?
C5 C4 C3A 102.6(7) . . ?
C5 C4 C3B 132.9(10) . . ?
C4 C5 C6 119.0(5) . . ?
C5 C6 N1 112.3(3) . . ?
N1 C7 C8 105.17(17) . . ?
N3 C8 C7 107.03(17) . . ?
N3 C8 C9 118.76(15) . . ?
C7 C8 C9 134.22(17) . . ?
C8 C9 N4 108.80(14) . . ?
N4 C10 C11 127.22(14) . . ?
C10 C11 C12 119.76(15) . . ?
C20 C11 C10 121.11(14) . . ?
C20 C11 C12 119.12(16) . . ?
C13 C12 C11 123.37(18) . . ?
C13 C12 C17 117.54(17) . . ?
C17 C12 C11 119.04(17) . . ?
C14 C13 C12 120.5(2) . . ?
C13 C14 C15 121.9(3) . . ?
C16 C15 C14 119.1(2) . . ?
C15 C16 C17 121.6(3) . . ?
C12 C17 C16 119.5(2) . . ?
C12 C17 C18 119.01(17) . . ?
C18 C17 C16 121.5(2) . . ?
C19 C18 C17 122.1(2) . . ?
C18 C19 C20 120.8(2) . . ?
O1 C20 C11 123.51(15) . . ?
O1 C20 C19 116.79(15) . . ?
C11 C20 C19 119.71(16) . . ?
C22 C21 C26 114.9(2) . . ?
C22 C21 B1 123.49(19) . . ?
C26 C21 B1 121.3(2) . . ?
C21 C22 C23 123.3(3) . . ?
C24 C23 C22 119.5(3) . . ?
C25 C24 C23 119.4(3) . . ?
C24 C25 C26 121.1(3) . . ?
C21 C26 C25 121.8(3) . . ?
C28 C27 B1 121.92(15) . . ?
C32 C27 C28 114.58(16) . . ?
C32 C27 B1 123.16(15) . . ?
C29 C28 C27 122.62(18) . . ?
C30 C29 C28 120.4(2) . . ?
C29 C30 C31 118.8(2) . . ?
C32 C31 C30 120.27(19) . . ?
C31 C32 C27 123.38(19) . . ?
C21 B1 C21 112.3(2) 2_756 . ?
C27 B1 C21 112.64(9) . 2_756 ?
C27 B1 C21 112.64(9) 2_756 . ?
C27 B1 C21 103.47(9) 2_756 2_756 ?
C27 B1 C21 103.47(9) . . ?
C27 B1 C27 112.63(19) . 2_756 ?
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 O1 1.9045(12) . ?
Fe1 O1 1.9045(12) 2_656 ?
Fe1 N3 2.1065(14) 2_656 ?
Fe1 N3 2.1065(14) . ?
Fe1 N4 2.0950(12) . ?
Fe1 N4 2.0951(12) 2_656 ?
O1 C20 1.3073(19) . ?
N1 N2 1.331(2) . ?
N1 C6 1.471(3) . ?
N1 C7 1.334(3) . ?
N2 N3 1.318(2) . ?
N3 C8 1.348(2) . ?
N4 C9 1.482(2) . ?
N4 C10 1.293(2) . ?
C1A C2A 1.590(15) . ?
C1B C2B 1.524(19) . ?
C2A C3A 1.488(13) . ?
C2B C3B 1.581(18) . ?
C3A C4 1.550(10) . ?
C3B C4 1.560(16) . ?
C4 C5 1.415(7) . ?
C5 C6 1.463(6) . ?
C7 C8 1.359(3) . ?
C8 C9 1.474(3) . ?
C10 C11 1.427(2) . ?
C11 C12 1.453(2) . ?
C11 C20 1.412(2) . ?
C12 C13 1.419(3) . ?
C12 C17 1.420(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.396(4) . ?
C15 C16 1.349(4) . ?
C16 C17 1.426(3) . ?
C17 C18 1.422(3) . ?
C18 C19 1.345(3) . ?
C19 C20 1.424(2) . ?
C21 C22 1.386(3) . ?
C21 C26 1.389(3) . ?
C21 B1 1.649(2) . ?
C22 C23 1.393(3) . ?
C23 C24 1.367(5) . ?
C24 C25 1.343(6) . ?
C25 C26 1.401(4) . ?
C27 C28 1.404(2) . ?
C27 C32 1.400(2) . ?
C27 B1 1.642(2) . ?
C28 C29 1.392(3) . ?
C29 C30 1.373(3) . ?
C30 C31 1.384(3) . ?
C31 C32 1.376(3) . ?
