#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:55 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715328.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_7715328
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                 106.331(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9017(6)
_cell_length_b                   24.8537(9)
_cell_length_c                   16.4274(5)
_cell_measurement_reflns_used    12783
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      30.2800
_cell_measurement_theta_min      1.7970
_cell_volume                     5838.6(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      325(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_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      -0.0193617000
_diffrn_orient_matrix_UB_12      -0.0256102000
_diffrn_orient_matrix_UB_13      -0.0137628000
_diffrn_orient_matrix_UB_21      0.0435213000
_diffrn_orient_matrix_UB_22      -0.0122776000
_diffrn_orient_matrix_UB_23      0.0202842000
_diffrn_orient_matrix_UB_31      -0.0138297000
_diffrn_orient_matrix_UB_32      -0.0027543000
_diffrn_orient_matrix_UB_33      0.0377360000
_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  0.0167
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_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            25461
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_min         2.087
_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  0.97630
_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    1.190
_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         0.208
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8052
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0487
_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+1.3707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5983
_reflns_number_total             8052
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00425f2.cif
_cod_data_source_block           1_325K
_cod_depositor_comments
'Adding full bibliography for 7715321--7715329.cif.'
_cod_database_code               7715328
_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 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.882
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 0.16125(2) 0.750000 0.05216(11) Uani 1 2 d S T P . .
O1 O 0.40737(9) 0.11106(5) 0.69197(7) 0.0666(3) Uani 1 1 d . . . . .
N1 N 0.68458(14) 0.29173(8) 0.81519(14) 0.0943(6) Uani 1 1 d . . . . .
N2 N 0.62813(13) 0.25727(8) 0.83847(12) 0.0868(5) Uani 1 1 d . . . . .
N3 N 0.59808(11) 0.22474(6) 0.77332(9) 0.0659(4) Uani 1 1 d . . . . .
N4 N 0.53842(11) 0.16622(5) 0.63663(9) 0.0600(3) Uani 1 1 d . . . . .
C1A C 0.4265(12) 0.5024(8) 0.8529(15) 0.586(19) Uani 0.663(5) 1 d D . . A 1
H1AA H 0.367848 0.508375 0.864955 0.880 Uiso 0.663(5) 1 calc R . . A 1
H1AB H 0.469869 0.530097 0.879172 0.880 Uiso 0.663(5) 1 calc R . . A 1
H1AC H 0.417136 0.503163 0.792652 0.880 Uiso 0.663(5) 1 calc R . . A 1
C1B C 0.477(3) 0.4317(16) 1.081(3) 0.586(19) Uani 0.337(5) 1 d D . . A 2
H1BA H 0.427398 0.418181 1.101967 0.880 Uiso 0.337(5) 1 calc R . . A 2
H1BB H 0.535334 0.428658 1.124301 0.880 Uiso 0.337(5) 1 calc R . . A 2
H1BC H 0.465279 0.468778 1.065158 0.880 Uiso 0.337(5) 1 calc R . . A 2
C2A C 0.4674(8) 0.4450(7) 0.8894(12) 0.384(11) Uani 0.663(5) 1 d D . . A 1
H2AA H 0.478823 0.443201 0.950458 0.461 Uiso 0.663(5) 1 calc R . . A 1
H2AB H 0.425597 0.416016 0.863130 0.461 Uiso 0.663(5) 1 calc R . . A 1
C2B C 0.4815(16) 0.3992(14) 1.004(2) 0.384(11) Uani 0.337(5) 1 d D . . A 2
H2BA H 0.419613 0.401775 0.964406 0.461 Uiso 0.337(5) 1 calc R . . A 2
H2BB H 0.488881 0.362106 1.022885 0.461 Uiso 0.337(5) 1 calc R . . A 2
C3A C 0.5566(9) 0.4431(5) 0.8649(8) 0.289(8) Uani 0.663(5) 1 d D . . A 1
H3AA H 0.603533 0.466184 0.901416 0.347 Uiso 0.663(5) 1 calc R . . A 1
H3AB H 0.546624 0.454394 0.806500 0.347 Uiso 0.663(5) 1 calc R . . A 1
C3B C 0.5516(16) 0.4071(11) 0.9493(13) 0.289(8) Uani 0.337(5) 1 d D . . A 2
H3BA H 0.536142 0.443471 0.928679 0.347 Uiso 0.337(5) 1 calc R . . A 2
H3BB H 0.610095 0.410780 0.993504 0.347 Uiso 0.337(5) 1 calc R . . A 2
C4 C 0.5868(5) 0.3833(2) 0.8765(4) 0.224(3) Uani 1 1 d D . . . .
H4AA H 0.590498 0.370778 0.933330 0.268 Uiso 0.663(5) 1 calc R . . A 1
H4AB H 0.543671 0.360515 0.835622 0.268 Uiso 0.663(5) 1 calc R . . A 1
H4BC H 0.570560 0.345418 0.875394 0.268 Uiso 0.337(5) 1 calc R . . A 2
H4BD H 0.545391 0.398551 0.825295 0.268 Uiso 0.337(5) 1 calc R . . A 2
C5 C 0.6756(4) 0.3839(2) 0.8623(5) 0.252(4) Uani 1 1 d D . . . .
H5A H 0.712660 0.410974 0.899460 0.302 Uiso 1 1 calc R . . . .
H5B H 0.667269 0.396199 0.804549 0.302 Uiso 1 1 calc R . . . .
C6 C 0.7309(3) 0.33483(14) 0.8735(3) 0.1399(14) Uani 1 1 d D . . . .
H6A H 0.742258 0.322408 0.931445 0.168 Uiso 1 1 calc R . . . .
H6B H 0.790975 0.342658 0.864041 0.168 Uiso 1 1 calc R . . . .
C7 C 0.69044(17) 0.28191(9) 0.73733(16) 0.0913(7) Uani 1 1 d . . . . .
H7 H 0.725435 0.300639 0.707864 0.110 Uiso 1 1 calc R . . . .
C8 C 0.63440(14) 0.23869(8) 0.71002(13) 0.0707(5) Uani 1 1 d . . . . .
C9 C 0.60934(18) 0.20665(10) 0.63135(14) 0.0934(7) Uani 1 1 d . . . . .
H9A H 0.664468 0.188796 0.624107 0.112 Uiso 1 1 calc R . . . .
H9B H 0.584494 0.229990 0.582922 0.112 Uiso 1 1 calc R . . . .
C10 C 0.50850(12) 0.13548(7) 0.57123(9) 0.0601(4) Uani 1 1 d . . . . .
H10 H 0.534838 0.140841 0.526832 0.072 Uiso 1 1 calc R . . . .
C11 C 0.43955(12) 0.09424(6) 0.55956(9) 0.0576(4) Uani 1 1 d . . . . .
C12 C 0.42031(14) 0.06029(7) 0.48471(10) 0.0660(4) Uani 1 1 d . . . . .
C13 C 0.47084(17) 0.06327(8) 0.42352(11) 0.0816(6) Uani 1 1 d . . . . .
H13 H 0.517240 0.089155 0.429060 0.098 Uiso 1 1 calc R . . . .
C14 C 0.4519(2) 0.02830(10) 0.35617(13) 0.1027(9) Uani 1 1 d . . . . .
H14 H 0.486324 0.030805 0.317069 0.123 Uiso 1 1 calc R . . . .
C15 C 0.3824(2) -0.01089(11) 0.34474(14) 0.1134(10) Uani 1 1 d . . . . .
H15 H 0.370695 -0.034154 0.298593 0.136 Uiso 1 1 calc R . . . .
C16 C 0.3326(2) -0.01464(9) 0.40136(15) 0.1032(8) Uani 1 1 d . . . . .
H16 H 0.286004 -0.040612 0.393636 0.124 Uiso 1 1 calc R . . . .
C17 C 0.34962(16) 0.02037(8) 0.47289(12) 0.0788(5) Uani 1 1 d . . . . .
C18 C 0.29873(17) 0.01542(8) 0.53371(14) 0.0852(6) Uani 1 1 d . . . . .
H18 H 0.251034 -0.009927 0.524862 0.102 Uiso 1 1 calc R . . . .
C19 C 0.31740(14) 0.04631(8) 0.60383(13) 0.0755(5) Uani 1 1 d . . . . .
H19 H 0.282194 0.042185 0.642038 0.091 Uiso 1 1 calc R . . . .
C20 C 0.39032(12) 0.08515(7) 0.62010(10) 0.0590(4) Uani 1 1 d . . . . .
C21 C 0.94185(15) 0.23445(8) 0.80148(15) 0.0801(5) Uani 1 1 d . . . . .
C22 C 0.92712(18) 0.24981(12) 0.87755(17) 0.0999(7) Uani 1 1 d . . . . .
H22 H 0.956251 0.280916 0.903619 0.120 Uiso 1 1 calc R . . . .
C23 C 0.8707(2) 0.22105(17) 0.9173(2) 0.1414(13) Uani 1 1 d . . . . .
H23 H 0.863829 0.232493 0.969152 0.170 Uiso 1 1 calc R . . . .
C24 C 0.8260(3) 0.17600(19) 0.8791(3) 0.1596(17) Uani 1 1 d . . . . .
H24 H 0.788051 0.156518 0.904670 0.191 Uiso 1 1 calc R . . . .
C25 C 0.8369(3) 0.15971(14) 0.8043(3) 0.1477(16) Uani 1 1 d . . . . .
H25 H 0.805328 0.129328 0.777885 0.177 Uiso 1 1 calc R . . . .
C26 C 0.8954(2) 0.18816(11) 0.7658(2) 0.1136(9) Uani 1 1 d . . . . .
H26 H 0.903216 0.175576 0.714857 0.136 Uiso 1 1 calc R . . . .
C27 C 0.91827(12) 0.30800(7) 0.68624(11) 0.0597(4) Uani 1 1 d . . . . .
C28 C 0.89011(13) 0.35765(7) 0.71147(12) 0.0668(4) Uani 1 1 d . . . . .
H28 H 0.922266 0.371348 0.764304 0.080 Uiso 1 1 calc R . . . .
C29 C 0.81626(15) 0.38719(8) 0.66085(16) 0.0821(5) Uani 1 1 d . . . . .
H29 H 0.800254 0.420037 0.680018 0.098 Uiso 1 1 calc R . . . .
C30 C 0.76661(16) 0.36815(10) 0.58247(16) 0.0910(7) Uani 1 1 d . . . . .
H30 H 0.717417 0.387933 0.548103 0.109 Uiso 1 1 calc R . . . .
C31 C 0.79137(16) 0.31913(11) 0.55601(13) 0.0855(6) Uani 1 1 d . . . . .
H31 H 0.758169 0.305466 0.503468 0.103 Uiso 1 1 calc R . . . .
C32 C 0.86471(14) 0.29026(9) 0.60662(12) 0.0739(5) Uani 1 1 d . . . . .
H32 H 0.879440 0.257271 0.586921 0.089 Uiso 1 1 calc R . . . .
B1 B 1.000000 0.27151(11) 0.750000 0.0643(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 98.21(8) 2_656 . ?
O1 Fe1 N3 91.80(6) 2_656 . ?
O1 Fe1 N3 161.31(5) 2_656 2_656 ?
O1 Fe1 N3 91.79(6) . 2_656 ?
O1 Fe1 N3 161.31(5) . . ?
O1 Fe1 N4 98.18(5) 2_656 . ?
O1 Fe1 N4 86.25(5) . . ?
O1 Fe1 N4 86.25(5) 2_656 2_656 ?
O1 Fe1 N4 98.18(5) . 2_656 ?
N3 Fe1 N3 83.27(9) . 2_656 ?
N4 Fe1 N3 76.68(5) 2_656 2_656 ?
N4 Fe1 N3 98.19(5) 2_656 . ?
N4 Fe1 N3 76.68(5) . . ?
N4 Fe1 N3 98.19(5) . 2_656 ?
N4 Fe1 N4 173.26(7) . 2_656 ?
C20 O1 Fe1 134.81(11) . . ?
N2 N1 C6 120.0(2) . . ?
C7 N1 N2 112.13(17) . . ?
C7 N1 C6 127.8(2) . . ?
N3 N2 N1 105.07(16) . . ?
N2 N3 Fe1 131.83(12) . . ?
N2 N3 C8 110.58(15) . . ?
C8 N3 Fe1 117.43(12) . . ?
C9 N4 Fe1 118.01(11) . . ?
C10 N4 Fe1 125.91(11) . . ?
C10 N4 C9 116.02(14) . . ?
C3A C2A C1A 101.6(13) . . ?
C1B C2B C3B 127(3) . . ?
C2A C3A C4 104.2(11) . . ?
C4 C3B C2B 145(3) . . ?
C5 C4 C3A 102.8(8) . . ?
C5 C4 C3B 131.4(11) . . ?
C4 C5 C6 119.7(6) . . ?
C5 C6 N1 112.5(3) . . ?
N1 C7 C8 105.23(18) . . ?
N3 C8 C7 107.00(18) . . ?
N3 C8 C9 118.72(15) . . ?
C7 C8 C9 134.28(18) . . ?
C8 C9 N4 108.96(14) . . ?
N4 C10 C11 127.20(14) . . ?
C10 C11 C12 119.68(15) . . ?
C20 C11 C10 121.23(14) . . ?
C20 C11 C12 119.09(16) . . ?
C13 C12 C11 123.54(19) . . ?
C13 C12 C17 117.47(17) . . ?
C17 C12 C11 118.95(17) . . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 C15 121.8(3) . . ?
C16 C15 C14 119.2(2) . . ?
C15 C16 C17 121.4(3) . . ?
C12 C17 C16 119.5(2) . . ?
C18 C17 C12 119.14(17) . . ?
C18 C17 C16 121.4(2) . . ?
C19 C18 C17 122.0(2) . . ?
C18 C19 C20 120.7(2) . . ?
O1 C20 C11 123.45(15) . . ?
O1 C20 C19 116.69(15) . . ?
C11 C20 C19 119.86(16) . . ?
C22 C21 C26 115.2(2) . . ?
C22 C21 B1 123.3(2) . . ?
C26 C21 B1 121.2(2) . . ?
C21 C22 C23 123.4(3) . . ?
C24 C23 C22 119.0(4) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 120.6(4) . . ?
C21 C26 C25 121.8(4) . . ?
C28 C27 B1 121.88(15) . . ?
C32 C27 C28 114.47(17) . . ?
C32 C27 B1 123.33(16) . . ?
C29 C28 C27 122.73(18) . . ?
C30 C29 C28 120.4(2) . . ?
C29 C30 C31 118.5(2) . . ?
C32 C31 C30 120.6(2) . . ?
C31 C32 C27 123.28(19) . . ?
C21 B1 C21 112.2(2) . 2_756 ?
C27 B1 C21 112.58(10) 2_756 . ?
C27 B1 C21 112.58(10) . 2_756 ?
C27 B1 C21 103.50(9) . . ?
C27 B1 C21 103.50(9) 2_756 2_756 ?
C27 B1 C27 112.8(2) 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 1.9052(12) 2_656 ?
Fe1 O1 1.9053(12) . ?
Fe1 N3 2.1114(15) . ?
Fe1 N3 2.1115(15) 2_656 ?
Fe1 N4 2.1002(12) . ?
Fe1 N4 2.1003(12) 2_656 ?
O1 C20 1.3056(19) . ?
N1 N2 1.330(2) . ?
N1 C6 1.473(3) . ?
N1 C7 1.329(3) . ?
N2 N3 1.315(2) . ?
N3 C8 1.346(2) . ?
N4 C9 1.478(2) . ?
N4 C10 1.291(2) . ?
C1A C2A 1.601(15) . ?
C1B C2B 1.516(19) . ?
C2A C3A 1.494(14) . ?
C2B C3B 1.570(18) . ?
C3A C4 1.551(10) . ?
C3B C4 1.551(16) . ?
C4 C5 1.407(7) . ?
C5 C6 1.455(6) . ?
C7 C8 1.357(3) . ?
C8 C9 1.474(3) . ?
C10 C11 1.426(2) . ?
C11 C12 1.452(2) . ?
C11 C20 1.410(2) . ?
C12 C13 1.417(3) . ?
C12 C17 1.420(3) . ?
C13 C14 1.372(3) . ?
C14 C15 1.395(4) . ?
C15 C16 1.347(4) . ?
C16 C17 1.426(3) . ?
C17 C18 1.419(3) . ?
C18 C19 1.347(3) . ?
C19 C20 1.422(3) . ?
C21 C22 1.382(3) . ?
C21 C26 1.385(3) . ?
C21 B1 1.651(3) . ?
C22 C23 1.398(4) . ?
C23 C24 1.363(5) . ?
C24 C25 1.346(6) . ?
C25 C26 1.404(5) . ?
C27 C28 1.403(2) . ?
C27 C32 1.398(2) . ?
C27 B1 1.639(2) . ?
C28 C29 1.388(3) . ?
C29 C30 1.376(3) . ?
C30 C31 1.378(3) . ?
C31 C32 1.375(3) . ?
