#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:55 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715327.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_7715327
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                 106.339(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9243(7)
_cell_length_b                   24.8378(10)
_cell_length_c                   16.4756(5)
_cell_measurement_reflns_used    12053
_cell_measurement_temperature    340(2)
_cell_measurement_theta_max      30.1410
_cell_measurement_theta_min      1.7180
_cell_volume                     5860.6(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      340(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.896
_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      -0.0193262000
_diffrn_orient_matrix_UB_12      -0.0256279000
_diffrn_orient_matrix_UB_13      -0.0137340000
_diffrn_orient_matrix_UB_21      0.0434615000
_diffrn_orient_matrix_UB_22      -0.0122829000
_diffrn_orient_matrix_UB_23      0.0202040000
_diffrn_orient_matrix_UB_31      -0.0137862000
_diffrn_orient_matrix_UB_32      -0.0027696000
_diffrn_orient_matrix_UB_33      0.0376363000
_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  0.0172
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.896
_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            25526
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.591
_diffrn_reflns_theta_min         2.085
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97545
_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    1.185
_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         0.216
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0500
_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)+(0.0849P)²+1.1297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5748
_reflns_number_total             8084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00425f2.cif
_cod_data_source_block           1_340K
_cod_depositor_comments
'Adding full bibliography for 7715321--7715329.cif.'
_cod_database_code               7715327
_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 1.144
_oxdiff_exptl_absorpt_empirical_full_min 0.873
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 0.16057(2) 0.750000 0.05593(12) Uani 1 2 d S T P . .
O1 O 0.40771(9) 0.11040(5) 0.69159(7) 0.0708(3) Uani 1 1 d . . . . .
N1 N 0.68408(15) 0.29154(8) 0.81451(14) 0.1002(6) Uani 1 1 d . . . . .
N2 N 0.62790(14) 0.25704(8) 0.83792(12) 0.0927(6) Uani 1 1 d . . . . .
N3 N 0.59815(11) 0.22434(6) 0.77320(10) 0.0702(4) Uani 1 1 d . . . . .
N4 N 0.53854(11) 0.16569(6) 0.63681(9) 0.0645(4) Uani 1 1 d . . . . .
C1A C 0.4280(14) 0.5020(8) 0.8524(16) 0.61(2) Uani 0.653(5) 1 d D . . A 1
H1AA H 0.369117 0.508188 0.863581 0.909 Uiso 0.653(5) 1 calc R . . A 1
H1AB H 0.471716 0.529206 0.879944 0.909 Uiso 0.653(5) 1 calc R . . A 1
H1AC H 0.419926 0.503301 0.792571 0.909 Uiso 0.653(5) 1 calc R . . A 1
C1B C 0.478(3) 0.4277(17) 1.079(3) 0.61(2) Uani 0.347(5) 1 d D . . A 2
H1BA H 0.427638 0.414000 1.098288 0.909 Uiso 0.347(5) 1 calc R . . A 2
H1BB H 0.536014 0.422417 1.121680 0.909 Uiso 0.347(5) 1 calc R . . A 2
H1BC H 0.468734 0.465450 1.066790 0.909 Uiso 0.347(5) 1 calc R . . A 2
C2A C 0.4671(9) 0.4438(7) 0.8879(13) 0.400(12) Uani 0.653(5) 1 d D . . A 1
H2AA H 0.477663 0.441361 0.948676 0.480 Uiso 0.653(5) 1 calc R . . A 1
H2AB H 0.425338 0.415189 0.860402 0.480 Uiso 0.653(5) 1 calc R . . A 1
C2B C 0.4808(17) 0.3979(14) 0.999(2) 0.400(12) Uani 0.347(5) 1 d D . . A 2
H2BA H 0.419624 0.402603 0.958718 0.480 Uiso 0.347(5) 1 calc R . . A 2
H2BB H 0.486263 0.359980 1.013084 0.480 Uiso 0.347(5) 1 calc R . . A 2
C3A C 0.5574(9) 0.4428(5) 0.8642(9) 0.309(9) Uani 0.653(5) 1 d D . . A 1
H3AA H 0.603868 0.465745 0.901135 0.371 Uiso 0.653(5) 1 calc R . . A 1
H3AB H 0.548009 0.454119 0.806054 0.371 Uiso 0.653(5) 1 calc R . . A 1
C3B C 0.5530(17) 0.4087(12) 0.9477(14) 0.309(9) Uani 0.347(5) 1 d D . . A 2
H3BA H 0.536712 0.444894 0.926393 0.371 Uiso 0.347(5) 1 calc R . . A 2
H3BB H 0.610911 0.412881 0.992425 0.371 Uiso 0.347(5) 1 calc R . . A 2
C4 C 0.5866(5) 0.3826(3) 0.8760(5) 0.235(3) Uani 1 1 d D . . . .
H4AA H 0.589373 0.370130 0.932427 0.283 Uiso 0.653(5) 1 calc R . . A 1
H4AB H 0.543870 0.360012 0.834742 0.283 Uiso 0.653(5) 1 calc R . . A 1
H4BC H 0.570855 0.344808 0.877190 0.283 Uiso 0.347(5) 1 calc R . . A 2
H4BD H 0.545233 0.396857 0.824087 0.283 Uiso 0.347(5) 1 calc R . . A 2
C5 C 0.6753(4) 0.3831(2) 0.8631(5) 0.273(4) Uani 1 1 d D . . . .
H5A H 0.712158 0.409668 0.901416 0.328 Uiso 1 1 calc R . . . .
H5B H 0.667832 0.396373 0.806144 0.328 Uiso 1 1 calc R . . . .
C6 C 0.7303(3) 0.33469(15) 0.8726(3) 0.1471(15) Uani 1 1 d D . . . .
H6A H 0.742747 0.321950 0.930334 0.176 Uiso 1 1 calc R . . . .
H6B H 0.789722 0.342945 0.862422 0.176 Uiso 1 1 calc R . . . .
C7 C 0.69004(17) 0.28150(10) 0.73726(17) 0.0962(7) Uani 1 1 d . . . . .
H7 H 0.725035 0.300182 0.707869 0.115 Uiso 1 1 calc R . . . .
C8 C 0.63435(14) 0.23824(8) 0.71008(13) 0.0753(5) Uani 1 1 d . . . . .
C9 C 0.60934(19) 0.20613(10) 0.63175(15) 0.1011(8) Uani 1 1 d . . . . .
H9A H 0.664409 0.188253 0.624609 0.121 Uiso 1 1 calc R . . . .
H9B H 0.584607 0.229467 0.583428 0.121 Uiso 1 1 calc R . . . .
C10 C 0.50855(13) 0.13510(7) 0.57151(10) 0.0637(4) Uani 1 1 d . . . . .
H10 H 0.534965 0.140532 0.527323 0.076 Uiso 1 1 calc R . . . .
C11 C 0.43956(12) 0.09396(7) 0.55941(9) 0.0604(4) Uani 1 1 d . . . . .
C12 C 0.42006(14) 0.06029(7) 0.48448(10) 0.0689(5) Uani 1 1 d . . . . .
C13 C 0.47060(18) 0.06338(9) 0.42357(11) 0.0860(6) Uani 1 1 d . . . . .
H13 H 0.516981 0.089288 0.429450 0.103 Uiso 1 1 calc R . . . .
C14 C 0.4522(2) 0.02875(11) 0.35614(13) 0.1076(9) Uani 1 1 d . . . . .
H14 H 0.486734 0.031328 0.317328 0.129 Uiso 1 1 calc R . . . .
C15 C 0.3824(3) -0.01032(11) 0.34459(14) 0.1195(11) Uani 1 1 d . . . . .
H15 H 0.370464 -0.033367 0.298280 0.143 Uiso 1 1 calc R . . . .
C16 C 0.3328(2) -0.01440(10) 0.40089(16) 0.1086(9) Uani 1 1 d . . . . .
H16 H 0.286348 -0.040448 0.392998 0.130 Uiso 1 1 calc R . . . .
C17 C 0.34985(17) 0.02048(8) 0.47264(12) 0.0825(6) Uani 1 1 d . . . . .
C18 C 0.29902(17) 0.01520(9) 0.53303(14) 0.0885(6) Uani 1 1 d . . . . .
H18 H 0.251383 -0.010167 0.523944 0.106 Uiso 1 1 calc R . . . .
C19 C 0.31777(15) 0.04595(9) 0.60342(13) 0.0793(5) Uani 1 1 d . . . . .
H19 H 0.282670 0.041690 0.641532 0.095 Uiso 1 1 calc R . . . .
C20 C 0.39047(12) 0.08467(7) 0.61974(10) 0.0622(4) Uani 1 1 d . . . . .
C21 C 0.94164(16) 0.23410(9) 0.80163(16) 0.0887(6) Uani 1 1 d . . . . .
C22 C 0.9270(2) 0.24965(13) 0.87697(19) 0.1102(8) Uani 1 1 d . . . . .
H22 H 0.956191 0.280845 0.902625 0.132 Uiso 1 1 calc R . . . .
C23 C 0.8706(3) 0.22106(19) 0.9174(3) 0.1557(15) Uani 1 1 d . . . . .
H23 H 0.863671 0.232557 0.969019 0.187 Uiso 1 1 calc R . . . .
C24 C 0.8263(3) 0.1760(2) 0.8789(4) 0.176(2) Uani 1 1 d . . . . .
H24 H 0.788278 0.156567 0.904308 0.211 Uiso 1 1 calc R . . . .
C25 C 0.8370(3) 0.15938(16) 0.8042(4) 0.1614(19) Uani 1 1 d . . . . .
H25 H 0.805572 0.128926 0.777984 0.194 Uiso 1 1 calc R . . . .
C26 C 0.8954(2) 0.18793(12) 0.7662(2) 0.1266(11) Uani 1 1 d . . . . .
H26 H 0.903257 0.175374 0.715480 0.152 Uiso 1 1 calc R . . . .
C27 C 0.91863(12) 0.30758(7) 0.68647(11) 0.0651(4) Uani 1 1 d . . . . .
C28 C 0.89043(14) 0.35704(8) 0.71146(13) 0.0720(5) Uani 1 1 d . . . . .
H28 H 0.922511 0.370658 0.764210 0.086 Uiso 1 1 calc R . . . .
C29 C 0.81686(16) 0.38675(9) 0.66128(16) 0.0885(6) Uani 1 1 d . . . . .
H29 H 0.800773 0.419534 0.680605 0.106 Uiso 1 1 calc R . . . .
C30 C 0.76754(18) 0.36778(11) 0.58283(17) 0.0986(7) Uani 1 1 d . . . . .
H30 H 0.718625 0.387656 0.548443 0.118 Uiso 1 1 calc R . . . .
C31 C 0.79215(17) 0.31895(12) 0.55652(14) 0.0925(6) Uani 1 1 d . . . . .
H31 H 0.759058 0.305375 0.504046 0.111 Uiso 1 1 calc R . . . .
C32 C 0.86516(15) 0.28991(9) 0.60691(13) 0.0806(5) Uani 1 1 d . . . . .
H32 H 0.879770 0.256907 0.587185 0.097 Uiso 1 1 calc R . . . .
B1 B 1.000000 0.27114(12) 0.750000 0.0711(7) 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 98.31(9) . 2_656 ?
O1 Fe1 N3 160.96(6) . . ?
O1 Fe1 N3 91.88(6) . 2_656 ?
O1 Fe1 N3 160.96(6) 2_656 2_656 ?
O1 Fe1 N3 91.88(6) 2_656 . ?
O1 Fe1 N4 98.52(5) . 2_656 ?
O1 Fe1 N4 86.04(5) 2_656 2_656 ?
O1 Fe1 N4 86.04(5) . . ?
O1 Fe1 N4 98.52(5) 2_656 . ?
N3 Fe1 N3 83.19(9) . 2_656 ?
N4 Fe1 N3 98.19(6) . 2_656 ?
N4 Fe1 N3 76.53(6) . . ?
N4 Fe1 N3 98.19(6) 2_656 . ?
N4 Fe1 N3 76.53(6) 2_656 2_656 ?
N4 Fe1 N4 173.07(8) 2_656 . ?
C20 O1 Fe1 135.09(11) . . ?
N2 N1 C6 119.9(2) . . ?
C7 N1 N2 112.06(18) . . ?
C7 N1 C6 128.0(2) . . ?
N3 N2 N1 105.05(17) . . ?
N2 N3 Fe1 131.86(12) . . ?
N2 N3 C8 110.55(16) . . ?
C8 N3 Fe1 117.41(13) . . ?
C9 N4 Fe1 117.99(12) . . ?
C10 N4 Fe1 125.89(12) . . ?
C10 N4 C9 116.06(15) . . ?
C3A C2A C1A 100.4(14) . . ?
C1B C2B C3B 125(3) . . ?
C2A C3A C4 103.0(13) . . ?
C4 C3B C2B 139(3) . . ?
C5 C4 C3A 102.5(9) . . ?
C5 C4 C3B 129.5(11) . . ?
C4 C5 C6 120.7(6) . . ?
C5 C6 N1 112.9(4) . . ?
N1 C7 C8 105.44(19) . . ?
N3 C8 C7 106.89(19) . . ?
N3 C8 C9 118.72(16) . . ?
C7 C8 C9 134.38(18) . . ?
C8 C9 N4 109.13(15) . . ?
N4 C10 C11 127.36(14) . . ?
C10 C11 C12 119.77(15) . . ?
C20 C11 C10 121.16(15) . . ?
C20 C11 C12 119.06(17) . . ?
C13 C12 C11 123.50(19) . . ?
C17 C12 C11 118.94(17) . . ?
C17 C12 C13 117.50(18) . . ?
C14 C13 C12 121.0(3) . . ?
C13 C14 C15 121.3(3) . . ?
C16 C15 C14 119.5(2) . . ?
C15 C16 C17 121.4(3) . . ?
C12 C17 C16 119.4(2) . . ?
C12 C17 C18 119.36(18) . . ?
C18 C17 C16 121.2(2) . . ?
C19 C18 C17 121.9(2) . . ?
C18 C19 C20 120.6(2) . . ?
O1 C20 C11 123.37(16) . . ?
O1 C20 C19 116.69(16) . . ?
C11 C20 C19 119.94(16) . . ?
C22 C21 C26 115.3(3) . . ?
C22 C21 B1 123.2(2) . . ?
C26 C21 B1 121.1(2) . . ?
C21 C22 C23 123.7(3) . . ?
C24 C23 C22 118.1(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C26 120.0(4) . . ?
C21 C26 C25 122.1(4) . . ?
C28 C27 C32 114.32(18) . . ?
C28 C27 B1 121.93(16) . . ?
C32 C27 B1 123.44(17) . . ?
C29 C28 C27 123.1(2) . . ?
C30 C29 C28 120.1(2) . . ?
C31 C30 C29 118.6(2) . . ?
C30 C31 C32 120.7(2) . . ?
C31 C32 C27 123.2(2) . . ?
C21 B1 C21 112.5(2) 2_756 . ?
C27 B1 C21 103.47(10) 2_756 2_756 ?
C27 B1 C21 103.46(10) . . ?
C27 B1 C21 112.44(11) . 2_756 ?
C27 B1 C21 112.44(11) 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 1.9053(13) . ?
Fe1 O1 1.9054(13) 2_656 ?
Fe1 N3 2.1178(15) . ?
Fe1 N3 2.1179(15) 2_656 ?
Fe1 N4 2.1044(13) 2_656 ?
Fe1 N4 2.1044(13) . ?
O1 C20 1.306(2) . ?
N1 N2 1.330(3) . ?
N1 C6 1.472(3) . ?
N1 C7 1.324(3) . ?
N2 N3 1.314(2) . ?
N3 C8 1.345(2) . ?
N4 C9 1.477(2) . ?
N4 C10 1.290(2) . ?
C1A C2A 1.605(15) . ?
C1B C2B 1.526(19) . ?
C2A C3A 1.505(14) . ?
C2B C3B 1.562(19) . ?
C3A C4 1.553(11) . ?
C3B C4 1.550(16) . ?
C4 C5 1.398(8) . ?
C5 C6 1.440(7) . ?
C7 C8 1.355(3) . ?
C8 C9 1.473(3) . ?
C10 C11 1.424(3) . ?
C11 C12 1.451(2) . ?
C11 C20 1.410(2) . ?
C12 C13 1.417(3) . ?
C12 C17 1.414(3) . ?
C13 C14 1.370(3) . ?
C14 C15 1.396(4) . ?
C15 C16 1.344(4) . ?
C16 C17 1.429(3) . ?
C17 C18 1.417(3) . ?
C18 C19 1.351(3) . ?
C19 C20 1.418(3) . ?
C21 C22 1.375(4) . ?
C21 C26 1.380(4) . ?
C21 B1 1.657(3) . ?
C22 C23 1.405(4) . ?
C23 C24 1.362(6) . ?
C24 C25 1.349(7) . ?
C25 C26 1.401(5) . ?
C27 C28 1.398(3) . ?
C27 C32 1.400(3) . ?
C27 B1 1.635(2) . ?
C28 C29 1.387(3) . ?
C29 C30 1.378(3) . ?
C30 C31 1.372(4) . ?
C31 C32 1.374(3) . ?
