#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:55 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715322.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_7715322
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                 106.187(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8678(6)
_cell_length_b                   24.8747(9)
_cell_length_c                   16.3510(5)
_cell_measurement_reflns_used    12884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.1900
_cell_measurement_theta_min      2.3090
_cell_volume                     5807.4(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      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.887
_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      0.0193975000
_diffrn_orient_matrix_UB_12      -0.0255921000
_diffrn_orient_matrix_UB_13      0.0137555000
_diffrn_orient_matrix_UB_21      -0.0435920000
_diffrn_orient_matrix_UB_22      -0.0122589000
_diffrn_orient_matrix_UB_23      -0.0202806000
_diffrn_orient_matrix_UB_31      0.0138239000
_diffrn_orient_matrix_UB_32      -0.0027404000
_diffrn_orient_matrix_UB_33      -0.0379603000
_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  0.0166
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25309
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.722
_diffrn_reflns_theta_min         2.089
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97407
_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    1.196
_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         0.233
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0501
_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)+(0.0822P)²+1.6787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6192
_reflns_number_total             8018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00425f2.cif
_cod_data_source_block           1_296K
_cod_depositor_comments
'Adding full bibliography for 7715321--7715329.cif.'
_cod_database_code               7715322
_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 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.888
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 0.16255(2) 0.750000 0.04859(11) Uani 1 2 d S T P . .
O1 O 0.40691(9) 0.11235(5) 0.69325(8) 0.0630(3) Uani 1 1 d . . . . .
N1 N 0.68519(14) 0.29207(8) 0.81645(14) 0.0893(6) Uani 1 1 d . . . . .
N2 N 0.62786(13) 0.25776(8) 0.83940(12) 0.0797(5) Uani 1 1 d . . . . .
N3 N 0.59758(11) 0.22547(6) 0.77367(9) 0.0610(3) Uani 1 1 d . . . . .
N4 N 0.53832(11) 0.16710(5) 0.63678(9) 0.0558(3) Uani 1 1 d . . . . .
C1A C 0.4258(13) 0.5022(7) 0.8529(16) 0.58(2) Uani 0.653(5) 1 d D . . A 1
H1AA H 0.366124 0.507391 0.863744 0.877 Uiso 0.653(5) 1 calc R . . A 1
H1AB H 0.468176 0.529923 0.880924 0.877 Uiso 0.653(5) 1 calc R . . A 1
H1AC H 0.418216 0.503758 0.792731 0.877 Uiso 0.653(5) 1 calc R . . A 1
C1B C 0.481(3) 0.4322(16) 1.086(3) 0.58(2) Uani 0.347(5) 1 d D . . A 2
H1BA H 0.431443 0.420335 1.108193 0.877 Uiso 0.347(5) 1 calc R . . A 2
H1BB H 0.540070 0.427901 1.127869 0.877 Uiso 0.347(5) 1 calc R . . A 2
H1BC H 0.471937 0.469415 1.069808 0.877 Uiso 0.347(5) 1 calc R . . A 2
C2A C 0.4669(7) 0.4450(6) 0.8885(11) 0.351(10) Uani 0.653(5) 1 d D . . A 1
H2AA H 0.476592 0.442402 0.949545 0.422 Uiso 0.653(5) 1 calc R . . A 1
H2AB H 0.426169 0.415995 0.860537 0.422 Uiso 0.653(5) 1 calc R . . A 1
C2B C 0.4807(14) 0.3990(13) 1.0078(19) 0.351(10) Uani 0.347(5) 1 d D . . A 2
H2BA H 0.418369 0.402977 0.969183 0.422 Uiso 0.347(5) 1 calc R . . A 2
H2BB H 0.485768 0.361910 1.026618 0.422 Uiso 0.347(5) 1 calc R . . A 2
C3A C 0.5577(8) 0.4443(4) 0.8663(8) 0.264(7) Uani 0.653(5) 1 d D . . A 1
H3AA H 0.604115 0.466582 0.904992 0.317 Uiso 0.653(5) 1 calc R . . A 1
H3AB H 0.549744 0.456614 0.808387 0.317 Uiso 0.653(5) 1 calc R . . A 1
C3B C 0.5501(15) 0.4049(10) 0.9508(12) 0.264(7) Uani 0.347(5) 1 d D . . A 2
H3BA H 0.538140 0.442152 0.933571 0.317 Uiso 0.347(5) 1 calc R . . A 2
H3BB H 0.609004 0.406128 0.995266 0.317 Uiso 0.347(5) 1 calc R . . A 2
C4 C 0.5860(5) 0.3842(2) 0.8760(4) 0.211(3) Uani 1 1 d D . . . .
H4AA H 0.588878 0.370977 0.932548 0.253 Uiso 0.653(5) 1 calc R . . A 1
H4AB H 0.542519 0.362174 0.833995 0.253 Uiso 0.653(5) 1 calc R . . A 1
H4BC H 0.567804 0.346581 0.870532 0.253 Uiso 0.347(5) 1 calc R . . A 2
H4BD H 0.545867 0.401790 0.826193 0.253 Uiso 0.347(5) 1 calc R . . A 2
C5 C 0.6761(4) 0.3848(2) 0.8620(5) 0.228(3) Uani 1 1 d D . . . .
H5A H 0.713081 0.412014 0.898960 0.273 Uiso 1 1 calc R . . . .
H5B H 0.668473 0.396405 0.803853 0.273 Uiso 1 1 calc R . . . .
C6 C 0.7310(3) 0.33513(14) 0.8751(3) 0.1313(13) Uani 1 1 d D . . . .
H6A H 0.740480 0.323035 0.933249 0.158 Uiso 1 1 calc R . . . .
H6B H 0.792022 0.342406 0.866931 0.158 Uiso 1 1 calc R . . . .
C7 C 0.69078(17) 0.28258(9) 0.73764(16) 0.0857(6) Uani 1 1 d . . . . .
H7 H 0.725657 0.301461 0.707980 0.103 Uiso 1 1 calc R . . . .
C8 C 0.63446(14) 0.23934(8) 0.71008(13) 0.0661(4) Uani 1 1 d . . . . .
C9 C 0.60947(18) 0.20746(10) 0.63119(14) 0.0855(7) Uani 1 1 d . . . . .
H9A H 0.664650 0.189590 0.623777 0.103 Uiso 1 1 calc R . . . .
H9B H 0.584604 0.230798 0.582610 0.103 Uiso 1 1 calc R . . . .
C10 C 0.50858(13) 0.13598(7) 0.57142(10) 0.0562(4) Uani 1 1 d . . . . .
H10 H 0.535163 0.141068 0.526807 0.067 Uiso 1 1 calc R . . . .
C11 C 0.43947(12) 0.09468(6) 0.56015(10) 0.0547(4) Uani 1 1 d . . . . .
C12 C 0.42041(14) 0.06043(7) 0.48559(10) 0.0639(4) Uani 1 1 d . . . . .
C13 C 0.47144(18) 0.06307(8) 0.42410(11) 0.0783(6) Uani 1 1 d . . . . .
H13 H 0.518039 0.088842 0.429424 0.094 Uiso 1 1 calc R . . . .
C14 C 0.4524(2) 0.02778(10) 0.35676(14) 0.0989(9) Uani 1 1 d . . . . .
H14 H 0.486923 0.030063 0.317411 0.119 Uiso 1 1 calc R . . . .
C15 C 0.3827(3) -0.01140(11) 0.34564(15) 0.1088(11) Uani 1 1 d . . . . .
H15 H 0.371069 -0.034854 0.299568 0.131 Uiso 1 1 calc R . . . .
C16 C 0.3325(2) -0.01475(10) 0.40283(16) 0.1009(9) Uani 1 1 d . . . . .
H16 H 0.285740 -0.040595 0.395392 0.121 Uiso 1 1 calc R . . . .
C17 C 0.34977(17) 0.02049(8) 0.47428(12) 0.0772(6) Uani 1 1 d . . . . .
C18 C 0.29847(17) 0.01599(9) 0.53548(14) 0.0823(6) Uani 1 1 d . . . . .
H18 H 0.250654 -0.009292 0.526908 0.099 Uiso 1 1 calc R . . . .
C19 C 0.31698(15) 0.04721(9) 0.60547(13) 0.0737(5) Uani 1 1 d . . . . .
H19 H 0.281617 0.043310 0.643901 0.088 Uiso 1 1 calc R . . . .
C20 C 0.39013(12) 0.08616(7) 0.62137(10) 0.0569(4) Uani 1 1 d . . . . .
C21 C 0.94187(15) 0.23516(8) 0.80157(14) 0.0717(5) Uani 1 1 d . . . . .
C22 C 0.92699(17) 0.25040(11) 0.87847(16) 0.0882(7) Uani 1 1 d . . . . .
H22 H 0.956106 0.281436 0.904807 0.106 Uiso 1 1 calc R . . . .
C23 C 0.8708(2) 0.22164(16) 0.9180(2) 0.1266(12) Uani 1 1 d . . . . .
H23 H 0.864054 0.232894 0.970196 0.152 Uiso 1 1 calc R . . . .
C24 C 0.8253(3) 0.17627(18) 0.8791(3) 0.1404(15) Uani 1 1 d . . . . .
H24 H 0.786977 0.156750 0.904560 0.169 Uiso 1 1 calc R . . . .
C25 C 0.8367(3) 0.16054(13) 0.8043(3) 0.1318(14) Uani 1 1 d . . . . .
H25 H 0.805050 0.130273 0.777469 0.158 Uiso 1 1 calc R . . . .
C26 C 0.8952(2) 0.18881(10) 0.76565(19) 0.1011(8) Uani 1 1 d . . . . .
H26 H 0.903085 0.176213 0.714538 0.121 Uiso 1 1 calc R . . . .
C27 C 0.91814(12) 0.30878(7) 0.68612(10) 0.0546(4) Uani 1 1 d . . . . .
C28 C 0.88992(13) 0.35848(7) 0.71146(12) 0.0615(4) Uani 1 1 d . . . . .
H28 H 0.922104 0.372286 0.764388 0.074 Uiso 1 1 calc R . . . .
C29 C 0.81586(15) 0.38775(8) 0.66053(15) 0.0756(5) Uani 1 1 d . . . . .
H29 H 0.799893 0.420625 0.679723 0.091 Uiso 1 1 calc R . . . .
C30 C 0.76591(16) 0.36886(10) 0.58229(15) 0.0831(6) Uani 1 1 d . . . . .
H30 H 0.716743 0.388726 0.547952 0.100 Uiso 1 1 calc R . . . .
C31 C 0.79038(15) 0.31945(10) 0.55553(13) 0.0775(5) Uani 1 1 d . . . . .
H31 H 0.756791 0.305631 0.503052 0.093 Uiso 1 1 calc R . . . .
C32 C 0.86421(14) 0.29076(8) 0.60635(12) 0.0672(4) Uani 1 1 d . . . . .
H32 H 0.879008 0.257748 0.586717 0.081 Uiso 1 1 calc R . . . .
B1 B 1.000000 0.27224(11) 0.750000 0.0578(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 97.96(8) . 2_656 ?
O1 Fe1 N3 162.24(5) . . ?
O1 Fe1 N3 91.61(6) . 2_656 ?
O1 Fe1 N3 162.24(5) 2_656 2_656 ?
O1 Fe1 N3 91.61(6) 2_656 . ?
O1 Fe1 N4 86.81(5) . . ?
O1 Fe1 N4 97.29(5) 2_656 . ?
O1 Fe1 N4 97.29(5) . 2_656 ?
O1 Fe1 N4 86.81(5) 2_656 2_656 ?
N3 Fe1 N3 83.36(9) . 2_656 ?
N4 Fe1 N3 77.12(5) 2_656 2_656 ?
N4 Fe1 N3 98.16(6) 2_656 . ?
N4 Fe1 N3 77.12(5) . . ?
N4 Fe1 N3 98.16(6) . 2_656 ?
N4 Fe1 N4 173.78(8) . 2_656 ?
C20 O1 Fe1 134.19(11) . . ?
N2 N1 C6 120.0(2) . . ?
N2 N1 C7 112.05(17) . . ?
C7 N1 C6 128.0(2) . . ?
N3 N2 N1 105.14(16) . . ?
N2 N3 Fe1 131.92(12) . . ?
N2 N3 C8 110.69(15) . . ?
C8 N3 Fe1 117.26(12) . . ?
C9 N4 Fe1 117.93(11) . . ?
C10 N4 Fe1 125.86(11) . . ?
C10 N4 C9 116.13(14) . . ?
C3A C2A C1A 101.7(12) . . ?
C1B C2B C3B 127(3) . . ?
C2A C3A C4 102.9(11) . . ?
C4 C3B C2B 149(2) . . ?
C5 C4 C3A 102.3(7) . . ?
C5 C4 C3B 132.0(10) . . ?
C4 C5 C6 118.7(5) . . ?
C5 C6 N1 112.4(3) . . ?
N1 C7 C8 105.15(18) . . ?
N3 C8 C7 106.97(18) . . ?
N3 C8 C9 118.72(16) . . ?
C7 C8 C9 134.31(18) . . ?
C8 C9 N4 108.77(14) . . ?
N4 C10 C11 127.22(14) . . ?
C10 C11 C12 119.76(15) . . ?
C20 C11 C10 120.91(15) . . ?
C20 C11 C12 119.32(17) . . ?
C13 C12 C11 123.42(19) . . ?
C17 C12 C11 119.01(18) . . ?
C17 C12 C13 117.52(18) . . ?
C14 C13 C12 120.4(3) . . ?
C13 C14 C15 122.0(3) . . ?
C16 C15 C14 119.0(2) . . ?
C15 C16 C17 121.4(3) . . ?
C12 C17 C16 119.6(2) . . ?
C12 C17 C18 119.07(18) . . ?
C18 C17 C16 121.3(2) . . ?
C19 C18 C17 122.0(2) . . ?
C18 C19 C20 120.8(2) . . ?
O1 C20 C11 123.82(16) . . ?
O1 C20 C19 116.62(16) . . ?
C11 C20 C19 119.57(17) . . ?
C22 C21 B1 123.31(19) . . ?
C26 C21 C22 115.0(2) . . ?
C26 C21 B1 121.3(2) . . ?
C23 C22 C21 123.3(3) . . ?
C24 C23 C22 119.3(3) . . ?
C25 C24 C23 119.3(3) . . ?
C24 C25 C26 121.2(3) . . ?
C21 C26 C25 121.8(3) . . ?
C28 C27 B1 121.97(15) . . ?
C32 C27 C28 114.58(17) . . ?
C32 C27 B1 123.10(16) . . ?
C29 C28 C27 122.49(18) . . ?
C30 C29 C28 120.9(2) . . ?
C29 C30 C31 118.5(2) . . ?
C32 C31 C30 120.3(2) . . ?
C31 C32 C27 123.30(19) . . ?
C21 B1 C21 111.9(2) 2_756 . ?
C27 B1 C21 112.72(9) . 2_756 ?
C27 B1 C21 112.72(9) 2_756 . ?
C27 B1 C21 103.54(9) 2_756 2_756 ?
C27 B1 C21 103.54(9) . . ?
C27 B1 C27 112.69(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 1.9025(13) . ?
Fe1 O1 1.9026(13) 2_656 ?
Fe1 N3 2.0955(15) . ?
Fe1 N3 2.0956(15) 2_656 ?
Fe1 N4 2.0862(13) . ?
Fe1 N4 2.0862(13) 2_656 ?
O1 C20 1.306(2) . ?
N1 N2 1.332(2) . ?
N1 C6 1.472(3) . ?
N1 C7 1.335(3) . ?
N2 N3 1.316(2) . ?
N3 C8 1.349(2) . ?
N4 C9 1.480(2) . ?
N4 C10 1.294(2) . ?
C1A C2A 1.594(15) . ?
C1B C2B 1.514(19) . ?
C2A C3A 1.493(13) . ?
C2B C3B 1.577(18) . ?
C3A C4 1.550(10) . ?
C3B C4 1.553(15) . ?
C4 C5 1.422(7) . ?
C5 C6 1.463(6) . ?
C7 C8 1.360(3) . ?
C8 C9 1.471(3) . ?
C10 C11 1.428(2) . ?
C11 C12 1.449(2) . ?
C11 C20 1.412(2) . ?
C12 C13 1.420(3) . ?
C12 C17 1.420(3) . ?
C13 C14 1.375(3) . ?
C14 C15 1.397(4) . ?
C15 C16 1.352(5) . ?
C16 C17 1.426(3) . ?
C17 C18 1.422(3) . ?
C18 C19 1.346(3) . ?
C19 C20 1.425(3) . ?
C21 C22 1.389(3) . ?
C21 C26 1.389(3) . ?
C21 B1 1.648(2) . ?
C22 C23 1.388(3) . ?
C23 C24 1.377(5) . ?
C24 C25 1.340(6) . ?
C25 C26 1.399(4) . ?
C27 C28 1.405(2) . ?
C27 C32 1.401(2) . ?
C27 B1 1.640(2) . ?
C28 C29 1.387(3) . ?
C29 C30 1.371(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.377(3) . ?
