#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:55 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715329.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_7715329
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      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             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                96.939(2)
_cell_angle_beta                 98.241(2)
_cell_angle_gamma                115.296(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9178(3)
_cell_length_b                   14.1124(3)
_cell_length_c                   17.1203(3)
_cell_measurement_reflns_used    13171
_cell_measurement_temperature    360(2)
_cell_measurement_theta_max      30.9220
_cell_measurement_theta_min      2.2650
_cell_volume                     2945.89(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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      360(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.842
_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   30.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   30.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   30.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   30.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   30.00    --   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      -0.0135853000
_diffrn_orient_matrix_UB_12      0.0430627000
_diffrn_orient_matrix_UB_13      0.0001046000
_diffrn_orient_matrix_UB_21      -0.0561083000
_diffrn_orient_matrix_UB_22      -0.0369322000
_diffrn_orient_matrix_UB_23      -0.0106379000
_diffrn_orient_matrix_UB_31      -0.0014266000
_diffrn_orient_matrix_UB_32      0.0023323000
_diffrn_orient_matrix_UB_33      0.0414125000
_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  0.0108
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25263
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.767
_diffrn_reflns_theta_min         2.231
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.179
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.681
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         15492
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0555
_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)+(0.0982P)²+0.5657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11484
_reflns_number_total             15492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00425f2.cif
_cod_data_source_block           1_360K
_cod_depositor_comments
'Adding full bibliography for 7715321--7715329.cif.'
_cod_original_cell_volume        2945.89(11)
_cod_database_code               7715329
_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
 C1-C2
 1.53 with sigma of 0.02
 C2-C3
 1.53 with sigma of 0.02
 C3-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
 C21-C22
 1.53 with sigma of 0.02
 C22-C23
 1.53 with sigma of 0.02
 C23-C24
 1.53 with sigma of 0.02
 C24-C25
 1.53 with sigma of 0.02
 C25-C26
 1.53 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C29(H29A,H29B)
2.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C27(H27), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
;
_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 1.133
_oxdiff_exptl_absorpt_empirical_full_min 0.829
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 0.35158(2) 0.15173(2) 0.75429(2) 0.05443(10) Uani 1 1 d . . . . .
O1 O 0.30636(13) 0.01353(11) 0.68997(8) 0.0661(4) Uani 1 1 d . . . . .
O2 O 0.49246(12) 0.17595(13) 0.80796(8) 0.0670(4) Uani 1 1 d . . . . .
N1 N 0.4195(2) 0.47363(16) 0.83803(14) 0.0905(6) Uani 1 1 d . . . . .
N2 N 0.40526(19) 0.38003(16) 0.85685(12) 0.0826(6) Uani 1 1 d . . . . .
N3 N 0.39425(15) 0.31904(14) 0.78818(10) 0.0663(4) Uani 1 1 d . . . . .
N4 N 0.37830(14) 0.20936(13) 0.64754(9) 0.0586(4) Uani 1 1 d . . . . .
N5 N 0.03154(17) 0.11974(18) 0.70354(14) 0.0838(6) Uani 1 1 d . . . . .
N6 N 0.12757(17) 0.15216(18) 0.68290(13) 0.0819(5) Uani 1 1 d . . . . .
N7 N 0.18754(14) 0.13066(14) 0.73770(10) 0.0653(4) Uani 1 1 d . . . . .
N8 N 0.30056(15) 0.09959(15) 0.85871(10) 0.0655(4) Uani 1 1 d . . . . .
C1 C 0.0396(11) 0.3473(11) 1.0331(9) 0.419(11) Uani 1 1 d D . . . .
H1A H -0.003329 0.272650 1.032092 0.629 Uiso 1 1 calc R . . . .
H1B H 0.096257 0.378795 1.081104 0.629 Uiso 1 1 calc R . . . .
H1C H -0.005927 0.382663 1.032429 0.629 Uiso 1 1 calc R . . . .
C2 C 0.0883(17) 0.3590(13) 0.9622(10) 0.500(16) Uani 1 1 d D . . . .
H2A H 0.030051 0.324632 0.914383 0.600 Uiso 1 1 calc R . . . .
H2B H 0.131959 0.320774 0.962926 0.600 Uiso 1 1 calc R . . . .
C3 C 0.1576(7) 0.4704(8) 0.9550(7) 0.272(5) Uani 1 1 d D . . . .
H3A H 0.112162 0.496556 0.925597 0.326 Uiso 1 1 calc R . . . .
H3B H 0.188633 0.515360 1.008536 0.326 Uiso 1 1 calc R . . . .
C4 C 0.2430(6) 0.4805(8) 0.9154(6) 0.297(6) Uani 1 1 d D . . . .
H4A H 0.243092 0.411397 0.911292 0.357 Uiso 1 1 calc R . . . .
H4B H 0.216327 0.484102 0.860825 0.357 Uiso 1 1 calc R . . . .
C5 C 0.3430(6) 0.5473(5) 0.9316(5) 0.239(4) Uani 1 1 d D . . . .
H5A H 0.365665 0.547949 0.987993 0.287 Uiso 1 1 calc R . . . .
H5B H 0.340537 0.614892 0.931204 0.287 Uiso 1 1 calc R . . . .
C6 C 0.4366(4) 0.5634(3) 0.9020(2) 0.1262(13) Uani 1 1 d D . . . .
H6A H 0.494238 0.573390 0.946262 0.151 Uiso 1 1 calc R . . . .
H6B H 0.460510 0.628453 0.880719 0.151 Uiso 1 1 calc R . . . .
C7 C 0.4171(2) 0.47243(19) 0.76022(17) 0.0855(7) Uani 1 1 d . . . . .
H7 H 0.424145 0.527840 0.733467 0.103 Uiso 1 1 calc R . . . .
C8 C 0.40213(19) 0.37324(16) 0.72791(14) 0.0693(5) Uani 1 1 d . . . . .
C9 C 0.3970(3) 0.32010(19) 0.64617(15) 0.0890(8) Uani 1 1 d . . . . .
H9A H 0.338232 0.319696 0.607804 0.107 Uiso 1 1 calc R . . . .
H9B H 0.464688 0.358931 0.629661 0.107 Uiso 1 1 calc R . . . .
C10 C 0.38010(16) 0.15559(16) 0.58129(10) 0.0565(4) Uani 1 1 d . . . . .
H10 H 0.401248 0.193607 0.540932 0.068 Uiso 1 1 calc R . . . .
C11 C 0.35341(15) 0.04503(15) 0.56331(10) 0.0522(4) Uani 1 1 d . . . . .
C12 C 0.36533(15) -0.00074(16) 0.48653(10) 0.0557(4) Uani 1 1 d . . . . .
C13 C 0.41543(19) 0.0616(2) 0.43178(12) 0.0699(5) Uani 1 1 d . . . . .
H13 H 0.439560 0.135272 0.443413 0.084 Uiso 1 1 calc R . . . .
C14 C 0.4289(2) 0.0151(2) 0.36178(13) 0.0806(7) Uani 1 1 d . . . . .
H14 H 0.462459 0.057945 0.326917 0.097 Uiso 1 1 calc R . . . .
C15 C 0.3938(2) -0.0938(3) 0.34210(14) 0.0885(8) Uani 1 1 d . . . . .
H15 H 0.403286 -0.124155 0.294307 0.106 Uiso 1 1 calc R . . . .
C16 C 0.3448(2) -0.1571(2) 0.39362(15) 0.0857(7) Uani 1 1 d . . . . .
H16 H 0.320742 -0.230591 0.380384 0.103 Uiso 1 1 calc R . . . .
C17 C 0.33034(18) -0.11156(19) 0.46682(12) 0.0661(5) Uani 1 1 d . . . . .
C18 C 0.2830(2) -0.17672(18) 0.52126(14) 0.0738(6) Uani 1 1 d . . . . .
H18 H 0.257077 -0.250433 0.506760 0.089 Uiso 1 1 calc R . . . .
C19 C 0.27474(19) -0.13431(17) 0.59383(13) 0.0685(5) Uani 1 1 d . . . . .
H19 H 0.244266 -0.179086 0.628489 0.082 Uiso 1 1 calc R . . . .
C20 C 0.31196(15) -0.02247(15) 0.61756(10) 0.0546(4) Uani 1 1 d . . . . .
C21 C 0.0651(15) 0.5937(13) 0.652(2) 0.67(3) Uani 1 1 d D . . . .
H21A H 0.087469 0.633830 0.610887 1.009 Uiso 1 1 calc R . . . .
H21B H -0.004119 0.587967 0.659284 1.009 Uiso 1 1 calc R . . . .
H21C H 0.118172 0.629572 0.701702 1.009 Uiso 1 1 calc R . . . .
C22 C 0.055(2) 0.4786(15) 0.6260(16) 0.55(2) Uani 1 1 d D . . . .
H22A H 0.001235 0.440253 0.576233 0.664 Uiso 1 1 calc R . . . .
H22B H 0.124469 0.482179 0.618978 0.664 Uiso 1 1 calc R . . . .
C23 C 0.0235(19) 0.4310(17) 0.6886(12) 0.515(16) Uani 1 1 d D . . . .
H23A H -0.051303 0.415859 0.688808 0.618 Uiso 1 1 calc R . . . .
H23B H 0.069352 0.477794 0.739340 0.618 Uiso 1 1 calc R . . . .
C24 C 0.0338(8) 0.3303(7) 0.6779(8) 0.325(7) Uani 1 1 d D . . . .
H24A H 0.062910 0.327219 0.630010 0.390 Uiso 1 1 calc R . . . .
H24B H 0.089684 0.338841 0.722983 0.390 Uiso 1 1 calc R . . . .
C25 C -0.0457(7) 0.2372(7) 0.6716(8) 0.373(9) Uani 1 1 d D . . . .
H25A H -0.103187 0.235553 0.631212 0.448 Uiso 1 1 calc R . . . .
H25B H -0.068707 0.241712 0.722197 0.448 Uiso 1 1 calc R . . . .
C26 C -0.0563(3) 0.1342(3) 0.6553(3) 0.1232(12) Uani 1 1 d D . . . .
H26A H -0.057777 0.115247 0.598581 0.148 Uiso 1 1 calc R . . . .
H26B H -0.125467 0.085079 0.665193 0.148 Uiso 1 1 calc R . . . .
C27 C 0.0291(2) 0.0776(2) 0.76888(17) 0.0873(7) Uani 1 1 d . . . . .
H27 H -0.029040 0.049556 0.794063 0.105 Uiso 1 1 calc R . . . .
C28 C 0.12926(18) 0.0841(2) 0.79095(14) 0.0734(6) Uani 1 1 d . . . . .
C29 C 0.1816(2) 0.0482(3) 0.85413(19) 0.1040(10) Uani 1 1 d . . . . .
H29A H 0.152814 -0.029100 0.841250 0.125 Uiso 1 1 calc R . . . .
H29B H 0.166781 0.067888 0.905667 0.125 Uiso 1 1 calc R . . . .
C30 C 0.36264(19) 0.10531(18) 0.92457(11) 0.0663(5) Uani 1 1 d . . . . .
H30 H 0.328349 0.081911 0.966217 0.080 Uiso 1 1 calc R . . . .
C31 C 0.47769(17) 0.14333(15) 0.94095(10) 0.0582(4) Uani 1 1 d . . . . .
C32 C 0.5341(2) 0.14191(16) 1.01862(11) 0.0647(5) Uani 1 1 d . . . . .
C33 C 0.4809(3) 0.1073(2) 1.08185(13) 0.0821(7) Uani 1 1 d . . . . .
H33 H 0.406806 0.087313 1.075100 0.098 Uiso 1 1 calc R . . . .
C34 C 0.5372(3) 0.1030(3) 1.15307(15) 0.1010(10) Uani 1 1 d . . . . .
H34 H 0.500455 0.078811 1.193431 0.121 Uiso 1 1 calc R . . . .
C35 C 0.6486(4) 0.1342(3) 1.16564(16) 0.1106(11) Uani 1 1 d . . . . .
H35 H 0.685648 0.130118 1.213853 0.133 Uiso 1 1 calc R . . . .
C36 C 0.7026(3) 0.1704(3) 1.10774(16) 0.0963(8) Uani 1 1 d . . . . .
H36 H 0.777295 0.193227 1.117026 0.116 Uiso 1 1 calc R . . . .
C37 C 0.6466(2) 0.17409(19) 1.03229(13) 0.0746(6) Uani 1 1 d . . . . .
C38 C 0.7036(2) 0.2090(2) 0.97087(15) 0.0816(6) Uani 1 1 d . . . . .
H38 H 0.778287 0.231423 0.980645 0.098 Uiso 1 1 calc R . . . .
C39 C 0.65139(19) 0.2105(2) 0.89808(14) 0.0739(6) Uani 1 1 d . . . . .
H39 H 0.690886 0.233985 0.858928 0.089 Uiso 1 1 calc R . . . .
C40 C 0.53753(17) 0.17671(16) 0.88073(11) 0.0587(4) Uani 1 1 d . . . . .
C41 C 0.72564(18) 0.62629(18) 0.73066(15) 0.0731(6) Uani 1 1 d . . . . .
C42 C 0.6882(2) 0.5835(2) 0.7944(2) 0.0941(8) Uani 1 1 d . . . . .
H42 H 0.670043 0.622627 0.832085 0.113 Uiso 1 1 calc R . . . .
C43 C 0.6762(3) 0.4795(3) 0.8042(3) 0.1172(12) Uani 1 1 d . . . . .
H43 H 0.653283 0.453060 0.849003 0.141 Uiso 1 1 calc R . . . .
C44 C 0.6981(4) 0.4209(3) 0.7486(3) 0.1387(15) Uani 1 1 d . . . . .
H44 H 0.688885 0.353020 0.754235 0.166 Uiso 1 1 calc R . . . .
C45 C 0.7338(4) 0.4599(3) 0.6840(3) 0.1486(17) Uani 1 1 d . . . . .
H45 H 0.748321 0.418578 0.645288 0.178 Uiso 1 1 calc R . . . .
C46 C 0.7484(3) 0.5607(2) 0.6761(2) 0.1051(10) Uani 1 1 d . . . . .
H46 H 0.774842 0.586650 0.632170 0.126 Uiso 1 1 calc R . . . .
C47 C 0.60603(17) 0.70597(15) 0.66346(13) 0.0638(5) Uani 1 1 d . . . . .
C48 C 0.52927(18) 0.72435(18) 0.69925(16) 0.0718(5) Uani 1 1 d . . . . .
H48 H 0.551241 0.763570 0.751782 0.086 Uiso 1 1 calc R . . . .
C49 C 0.4212(2) 0.6860(2) 0.6589(2) 0.0893(8) Uani 1 1 d . . . . .
H49 H 0.372743 0.700045 0.684514 0.107 Uiso 1 1 calc R . . . .
C50 C 0.3864(2) 0.6271(2) 0.5811(2) 0.1020(10) Uani 1 1 d . . . . .
H50 H 0.314298 0.600726 0.554141 0.122 Uiso 1 1 calc R . . . .
C51 C 0.4595(3) 0.6077(2) 0.5437(2) 0.0999(9) Uani 1 1 d . . . . .
H51 H 0.436815 0.568251 0.491175 0.120 Uiso 1 1 calc R . . . .
C52 C 0.5661(2) 0.6465(2) 0.58392(16) 0.0823(6) Uani 1 1 d . . . . .
H52 H 0.613879 0.632788 0.557225 0.099 Uiso 1 1 calc R . . . .
C53 C 0.82291(17) 0.79052(16) 0.65830(13) 0.0630(5) Uani 1 1 d . . . . .
C54 C 0.8099(2) 0.8313(2) 0.59136(17) 0.0912(7) Uani 1 1 d . . . . .
H54 H 0.742823 0.829249 0.572301 0.109 Uiso 1 1 calc R . . . .
C55 C 0.8934(3) 0.8761(3) 0.5504(2) 0.1204(12) Uani 1 1 d . . . . .
H55 H 0.880305 0.901280 0.504269 0.145 Uiso 1 1 calc R . . . .
C56 C 0.9931(3) 0.8833(3) 0.5770(2) 0.1176(12) Uani 1 1 d . . . . .
H56 H 1.048434 0.912877 0.549547 0.141 Uiso 1 1 calc R . . . .
C57 C 1.0106(3) 0.8471(3) 0.6438(2) 0.1046(10) Uani 1 1 d . . . . .
H57 H 1.079342 0.853276 0.663498 0.125 Uiso 1 1 calc R . . . .
C58 C 0.9276(2) 0.8005(2) 0.68397(17) 0.0840(7) Uani 1 1 d . . . . .
H58 H 0.942071 0.774941 0.729578 0.101 Uiso 1 1 calc R . . . .
C59 C 0.76953(16) 0.83578(18) 0.79149(12) 0.0638(5) Uani 1 1 d . . . . .
C60 C 0.75069(18) 0.92496(19) 0.78744(15) 0.0755(6) Uani 1 1 d . . . . .
H60 H 0.711756 0.927232 0.739388 0.091 Uiso 1 1 calc R . . . .
C61 C 0.7875(2) 1.0098(2) 0.8519(2) 0.0964(9) Uani 1 1 d . . . . .
H61 H 0.772390 1.067327 0.847418 0.116 Uiso 1 1 calc R . . . .
C62 C 0.8482(3) 1.0081(3) 0.92431(19) 0.1087(11) Uani 1 1 d . . . . .
H62 H 0.873558 1.064279 0.968512 0.130 Uiso 1 1 calc R . . . .
C63 C 0.8686(3) 0.9249(3) 0.92858(18) 0.1112(11) Uani 1 1 d . . . . .
H63 H 0.909591 0.924016 0.976211 0.133 Uiso 1 1 calc R . . . .
C64 C 0.8309(2) 0.8398(3) 0.86451(14) 0.0865(7) Uani 1 1 d . . . . .
H64 H 0.847132 0.783263 0.870311 0.104 Uiso 1 1 calc R . . . .
B1 B 0.73126(19) 0.74071(18) 0.71182(14) 0.0607(5) Uani 1 1 d . . . . .
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 N3 161.15(6) . . ?
O1 Fe1 N4 85.83(6) . . ?
O1 Fe1 N7 92.04(7) . . ?
O1 Fe1 N8 97.16(6) . . ?
O2 Fe1 O1 98.40(7) . . ?
O2 Fe1 N3 91.22(7) . . ?
O2 Fe1 N4 103.79(6) . . ?
O2 Fe1 N7 159.51(6) . . ?
O2 Fe1 N8 85.48(6) . . ?
N4 Fe1 N3 76.11(6) . . ?
N4 Fe1 N7 94.47(7) . . ?
N4 Fe1 N8 169.79(7) . . ?
N7 Fe1 N3 84.13(7) . . ?
N8 Fe1 N3 99.74(7) . . ?
N8 Fe1 N7 75.72(7) . . ?
C20 O1 Fe1 135.34(12) . . ?
C40 O2 Fe1 135.87(12) . . ?
N2 N1 C6 119.7(3) . . ?
C7 N1 N2 112.2(2) . . ?
C7 N1 C6 128.1(3) . . ?
N3 N2 N1 104.75(19) . . ?
N2 N3 Fe1 132.67(15) . . ?
N2 N3 C8 110.63(18) . . ?
C8 N3 Fe1 116.37(14) . . ?
C9 N4 Fe1 118.65(13) . . ?
C10 N4 Fe1 125.58(13) . . ?
C10 N4 C9 115.77(16) . . ?
N6 N5 C26 119.7(3) . . ?
C27 N5 N6 112.3(2) . . ?
C27 N5 C26 128.0(3) . . ?
N7 N6 N5 105.0(2) . . ?
N6 N7 Fe1 132.58(14) . . ?
N6 N7 C28 110.27(19) . . ?
C28 N7 Fe1 117.12(15) . . ?
C29 N8 Fe1 116.41(15) . . ?
C30 N8 Fe1 126.29(14) . . ?
C30 N8 C29 117.27(18) . . ?
C1 C2 C3 116.0(14) . . ?
C4 C3 C2 113.6(11) . . ?
C5 C4 C3 131.9(7) . . ?
C4 C5 C6 138.2(5) . . ?
C5 C6 N1 113.4(3) . . ?
N1 C7 C8 105.4(2) . . ?
N3 C8 C7 107.0(2) . . ?
N3 C8 C9 119.01(19) . . ?
C7 C8 C9 133.9(2) . . ?
N4 C9 C8 109.03(17) . . ?
N4 C10 C11 127.37(16) . . ?
C10 C11 C12 119.64(15) . . ?
C20 C11 C10 121.21(15) . . ?
C20 C11 C12 119.12(17) . . ?
C13 C12 C11 123.24(19) . . ?
C17 C12 C11 118.98(17) . . ?
C17 C12 C13 117.70(18) . . ?
C14 C13 C12 121.0(2) . . ?
C13 C14 C15 121.3(2) . . ?
C16 C15 C14 119.5(2) . . ?
C15 C16 C17 120.7(3) . . ?
C12 C17 C16 119.8(2) . . ?
C12 C17 C18 119.62(18) . . ?
C16 C17 C18 120.6(2) . . ?
C19 C18 C17 121.7(2) . . ?
C18 C19 C20 120.8(2) . . ?
O1 C20 C11 122.89(17) . . ?
O1 C20 C19 117.50(17) . . ?
C11 C20 C19 119.61(17) . . ?
C23 C22 C21 103.5(19) . . ?
C22 C23 C24 107.5(19) . . ?
C25 C24 C23 124.0(14) . . ?
C24 C25 C26 133.4(10) . . ?
C25 C26 N5 114.1(4) . . ?
N5 C27 C28 105.2(2) . . ?
N7 C28 C27 107.3(2) . . ?
N7 C28 C29 117.8(2) . . ?
C27 C28 C29 134.9(2) . . ?
C28 C29 N8 108.69(19) . . ?
N8 C30 C31 127.55(17) . . ?
C30 C31 C32 119.89(17) . . ?
C40 C31 C30 120.94(17) . . ?
C40 C31 C32 119.05(19) . . ?
C33 C32 C31 123.2(2) . . ?
C37 C32 C31 119.22(19) . . ?
C37 C32 C33 117.6(2) . . ?
C34 C33 C32 120.9(3) . . ?
C33 C34 C35 121.0(3) . . ?
C36 C35 C34 119.8(3) . . ?
C35 C36 C37 121.0(3) . . ?
C32 C37 C36 119.7(2) . . ?
C32 C37 C38 119.8(2) . . ?
C38 C37 C36 120.5(3) . . ?
C39 C38 C37 121.3(2) . . ?
C38 C39 C40 121.1(2) . . ?
O2 C40 C31 123.11(19) . . ?
O2 C40 C39 117.33(17) . . ?
C31 C40 C39 119.54(18) . . ?
C42 C41 C46 115.2(3) . . ?
C42 C41 B1 123.7(2) . . ?
C46 C41 B1 120.7(2) . . ?
C41 C42 C43 121.6(3) . . ?
C44 C43 C42 119.6(3) . . ?
C43 C44 C45 120.6(3) . . ?
C44 C45 C46 119.7(4) . . ?
C45 C46 C41 123.4(3) . . ?
C48 C47 C52 115.0(2) . . ?
C48 C47 B1 123.7(2) . . ?
C52 C47 B1 121.0(2) . . ?
C49 C48 C47 122.4(2) . . ?
C50 C49 C48 120.0(3) . . ?
C49 C50 C51 119.4(3) . . ?
C52 C51 C50 120.1(3) . . ?
C51 C52 C47 123.1(3) . . ?
C54 C53 C58 114.5(2) . . ?
C54 C53 B1 125.8(2) . . ?
C58 C53 B1 119.5(2) . . ?
C53 C54 C55 122.5(3) . . ?
C56 C55 C54 120.8(3) . . ?
C57 C56 C55 118.7(3) . . ?
C56 C57 C58 120.9(3) . . ?
C57 C58 C53 122.4(3) . . ?
C60 C59 B1 120.98(19) . . ?
C64 C59 C60 115.1(2) . . ?
C64 C59 B1 123.6(2) . . ?
C61 C60 C59 122.7(3) . . ?
C60 C61 C62 119.1(3) . . ?
C63 C62 C61 118.9(3) . . ?
C62 C63 C64 121.9(3) . . ?
C63 C64 C59 122.2(3) . . ?
C47 B1 C41 103.31(16) . . ?
C53 B1 C41 109.42(18) . . ?
C53 B1 C47 113.55(17) . . ?
C59 B1 C41 115.11(18) . . ?
C59 B1 C47 111.39(17) . . ?
C59 B1 C53 104.35(16) . . ?
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 1.9095(14) . ?
Fe1 O2 1.9080(15) . ?
Fe1 N3 2.1531(17) . ?
Fe1 N4 2.1060(14) . ?
Fe1 N7 2.1436(18) . ?
Fe1 N8 2.1159(15) . ?
O1 C20 1.308(2) . ?
O2 C40 1.309(2) . ?
N1 N2 1.336(3) . ?
N1 C6 1.481(3) . ?
N1 C7 1.325(3) . ?
N2 N3 1.318(2) . ?
N3 C8 1.346(3) . ?
N4 C9 1.475(3) . ?
N4 C10 1.296(2) . ?
N5 N6 1.331(3) . ?
N5 C26 1.477(4) . ?
N5 C27 1.327(4) . ?
N6 N7 1.315(3) . ?
N7 C28 1.350(3) . ?
N8 C29 1.482(3) . ?
N8 C30 1.290(3) . ?
C1 C2 1.465(14) . ?
C2 C3 1.484(13) . ?
C3 C4 1.416(8) . ?
C4 C5 1.268(7) . ?
C5 C6 1.403(6) . ?
C7 C8 1.356(3) . ?
C8 C9 1.482(3) . ?
C10 C11 1.422(3) . ?
C11 C12 1.457(2) . ?
C11 C20 1.414(2) . ?
C12 C13 1.415(3) . ?
C12 C17 1.404(3) . ?
C13 C14 1.372(3) . ?
C14 C15 1.379(4) . ?
C15 C16 1.372(4) . ?
C16 C17 1.418(3) . ?
C17 C18 1.419(3) . ?
C18 C19 1.355(3) . ?
C19 C20 1.418(3) . ?
C21 C22 1.572(16) . ?
C22 C23 1.359(16) . ?
C23 C24 1.481(14) . ?
C24 C25 1.284(10) . ?
C25 C26 1.386(8) . ?
C27 C28 1.351(4) . ?
C28 C29 1.476(4) . ?
C30 C31 1.425(3) . ?
C31 C32 1.451(3) . ?
C31 C40 1.416(2) . ?
C32 C33 1.417(3) . ?
C32 C37 1.406(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.394(5) . ?
C35 C36 1.347(5) . ?
C36 C37 1.428(3) . ?
C37 C38 1.417(4) . ?
C38 C39 1.357(3) . ?
C39 C40 1.419(3) . ?
C41 C42 1.371(4) . ?
C41 C46 1.399(4) . ?
C41 B1 1.656(3) . ?
C42 C43 1.439(5) . ?
C43 C44 1.339(6) . ?
C44 C45 1.357(6) . ?
C45 C46 1.376(4) . ?
C47 C48 1.404(3) . ?
C47 C52 1.406(3) . ?
C47 B1 1.650(3) . ?
C48 C49 1.395(3) . ?
C49 C50 1.380(4) . ?
C50 C51 1.381(5) . ?
C51 C52 1.377(4) . ?
C53 C54 1.367(3) . ?
C53 C58 1.401(3) . ?
C53 B1 1.639(3) . ?
C54 C55 1.399(4) . ?
C55 C56 1.353(5) . ?
C56 C57 1.340(5) . ?
C57 C58 1.389(4) . ?
C59 C60 1.398(3) . ?
C59 C64 1.390(3) . ?
C59 B1 1.638(3) . ?
C60 C61 1.382(3) . ?
C61 C62 1.405(5) . ?
C62 C63 1.329(5) . ?
C63 C64 1.377(4) . ?
