#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:55 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715325.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_7715325
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                98.821(2)
_cell_angle_beta                 96.291(2)
_cell_angle_gamma                118.781(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3772(4)
_cell_length_b                   14.6177(5)
_cell_length_c                   16.1449(3)
_cell_measurement_reflns_used    13779
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      30.3760
_cell_measurement_theta_min      2.0190
_cell_volume                     2872.06(17)
_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      275(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.843
_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      0.0566287000
_diffrn_orient_matrix_UB_12      0.0323137000
_diffrn_orient_matrix_UB_13      0.0027977000
_diffrn_orient_matrix_UB_21      -0.0043823000
_diffrn_orient_matrix_UB_22      0.0467460000
_diffrn_orient_matrix_UB_23      0.0071954000
_diffrn_orient_matrix_UB_31      0.0095456000
_diffrn_orient_matrix_UB_32      0.0041596000
_diffrn_orient_matrix_UB_33      0.0448313000
_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  0.0225
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25823
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.865
_diffrn_reflns_theta_min         1.633
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89948
_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    1.209
_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          0.374
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         15240
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0690
_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)+(0.0951P)²+1.4752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10933
_reflns_number_total             15240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00425f2.cif
_cod_data_source_block           1_275K
_cod_depositor_comments
'Adding full bibliography for 7715321--7715329.cif.'
_cod_original_cell_volume        2872.06(16)
_cod_database_code               7715325
_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-C3A
 1.53 with sigma of 0.02
 C2-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
 C21A-C22A
 1.53 with sigma of 0.02
 C21B-C22B
 1.53 with sigma of 0.02
 C22A-C23
 1.53 with sigma of 0.02
 C22B-C23
 1.53 with sigma of 0.02
 C23-C24A
 1.53 with sigma of 0.02
 C23-C24B
 1.53 with sigma of 0.02
 C24A-C25A
 1.53 with sigma of 0.02
 C24B-C25B
 1.53 with sigma of 0.02
 C25A-C26
 1.53 with sigma of 0.02
 C25B-C26
 1.53 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C3B)
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25A) = Uanis(C25B)
3. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=
 Sof(H25D)=Sof(H26C)=Sof(H26D)=1-FVAR(2)
 Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(H26A)=Sof(H26B)=FVAR(2)
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22C)=Sof(H22D)=1-FVAR(3)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4(H4AA,H4AB),
 C4(H4BC,H4BD), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C22A(H22A,H22B),
 C22B(H22C,H22D), C23(H23A,H23B), C23(H23C,H23D), C24A(H24A,H24B), C24B(H24C,
 H24D), C25A(H25A,H25B), C25B(H25C,H25D), C26(H26A,H26B), C26(H26C,H26D),
 C29(H29A,H29B)
4.b 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)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F)
;
_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 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.854
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 0.32610(3) 0.16348(3) 0.74817(2) 0.04225(12) Uani 1 1 d . . . . .
O1 O 0.28902(18) 0.02160(16) 0.70159(13) 0.0574(5) Uani 1 1 d . . . . .
O2 O 0.47210(16) 0.21406(17) 0.79589(13) 0.0565(5) Uani 1 1 d . . . . .
N1 N 0.3609(3) 0.4623(2) 0.8165(2) 0.0725(8) Uani 1 1 d . . . . .
N2 N 0.3418(2) 0.3722(2) 0.83905(17) 0.0624(6) Uani 1 1 d . . . . .
N3 N 0.35155(19) 0.31424(19) 0.77303(14) 0.0488(5) Uani 1 1 d . . . . .
N4 N 0.36192(19) 0.20359(19) 0.63788(14) 0.0485(5) Uani 1 1 d . . . . .
N5 N 0.0122(2) 0.0944(2) 0.6767(2) 0.0663(7) Uani 1 1 d . . . . .
N6 N 0.1070(2) 0.1217(2) 0.65461(17) 0.0594(6) Uani 1 1 d . . . . .
N7 N 0.16834(18) 0.12102(19) 0.72149(14) 0.0477(5) Uani 1 1 d . . . . .
N8 N 0.28446(18) 0.12657(19) 0.85757(14) 0.0468(5) Uani 1 1 d . . . . .
C1 C 0.0591(10) 0.3814(13) 1.0796(9) 0.301(10) Uani 1 1 d D . . . .
H1A H 0.110541 0.360277 1.096768 0.451 Uiso 1 1 calc GR . . . .
H1B H -0.012234 0.327197 1.082575 0.451 Uiso 1 1 calc GR . . . .
H1C H 0.078252 0.448280 1.117200 0.451 Uiso 1 1 calc GR . . . .
C2 C 0.0600(12) 0.3942(15) 0.9929(12) 0.323(10) Uani 1 1 d D . . . .
H2AA H 0.029059 0.322641 0.956704 0.388 Uiso 0.645(12) 1 calc R . P A 1
H2AB H 0.008816 0.417796 0.979505 0.388 Uiso 0.645(12) 1 calc R . P A 1
H2BC H 0.080204 0.468146 0.994562 0.388 Uiso 0.355(12) 1 calc R . P A 2
H2BD H -0.014142 0.349639 0.960394 0.388 Uiso 0.355(12) 1 calc R . P A 2
C3A C 0.1535(11) 0.4607(10) 0.9638(9) 0.214(8) Uani 0.645(12) 1 d D . P A 1
H3AA H 0.214818 0.460561 0.995448 0.257 Uiso 0.645(12) 1 calc R . P A 1
H3AB H 0.167107 0.533570 0.978269 0.257 Uiso 0.645(12) 1 calc R . P A 1
C3B C 0.1287(17) 0.3704(17) 0.9431(13) 0.214(8) Uani 0.355(12) 1 d D . P A 2
H3BA H 0.092655 0.293784 0.918418 0.257 Uiso 0.355(12) 1 calc R . P A 2
H3BB H 0.196988 0.391923 0.980469 0.257 Uiso 0.355(12) 1 calc R . P A 2
C4 C 0.1509(8) 0.4323(10) 0.8700(7) 0.196(5) Uani 1 1 d D . . . .
H4AA H 0.162344 0.371977 0.856263 0.235 Uiso 0.645(12) 1 calc R . P A 1
H4AB H 0.082083 0.414356 0.835668 0.235 Uiso 0.645(12) 1 calc R . P A 1
H4BC H 0.137005 0.377527 0.820169 0.235 Uiso 0.355(12) 1 calc R . P A 2
H4BD H 0.089995 0.443966 0.861181 0.235 Uiso 0.355(12) 1 calc R . P A 2
C5 C 0.2413(8) 0.5309(7) 0.8550(5) 0.171(4) Uani 1 1 d D . . . .
H5A H 0.243181 0.592424 0.889594 0.205 Uiso 1 1 calc R . . . .
H5B H 0.224837 0.531925 0.795377 0.205 Uiso 1 1 calc R . . . .
C6 C 0.3518(5) 0.5454(4) 0.8738(3) 0.1105(17) Uani 1 1 d D . . . .
H6A H 0.404408 0.615693 0.867312 0.133 Uiso 1 1 calc R . . . .
H6B H 0.368871 0.542622 0.932814 0.133 Uiso 1 1 calc R . . . .
C7 C 0.3833(3) 0.4633(3) 0.7380(3) 0.0741(10) Uani 1 1 d . . . . .
H7 H 0.399906 0.517923 0.709233 0.089 Uiso 1 1 calc R . . . .
C8 C 0.3763(3) 0.3669(2) 0.70950(19) 0.0561(7) Uani 1 1 d . . . . .
C9 C 0.3894(3) 0.3128(3) 0.6303(2) 0.0700(9) Uani 1 1 d . . . . .
H9A H 0.341606 0.308808 0.580800 0.084 Uiso 1 1 calc R . . . .
H9B H 0.463658 0.352600 0.623124 0.084 Uiso 1 1 calc R . . . .
C10 C 0.3662(2) 0.1428(3) 0.57272(17) 0.0518(6) Uani 1 1 d . . . . .
H10 H 0.387844 0.172905 0.526559 0.062 Uiso 1 1 calc R . . . .
C11 C 0.3410(2) 0.0340(3) 0.56475(17) 0.0529(7) Uani 1 1 d . . . . .
C12 C 0.3587(3) -0.0199(3) 0.48985(19) 0.0637(9) Uani 1 1 d . . . . .
C13 C 0.4057(3) 0.0309(4) 0.4253(2) 0.0783(11) Uani 1 1 d . . . . .
H13 H 0.423537 0.101674 0.428311 0.094 Uiso 1 1 calc R . . . .
C14 C 0.4253(4) -0.0230(5) 0.3578(2) 0.1000(17) Uani 1 1 d . . . . .
H14 H 0.456727 0.011899 0.316227 0.120 Uiso 1 1 calc R . . . .
C15 C 0.3983(4) -0.1299(6) 0.3515(3) 0.111(2) Uani 1 1 d . . . . .
H15 H 0.412504 -0.165399 0.306205 0.133 Uiso 1 1 calc R . . . .
C16 C 0.3514(4) -0.1816(5) 0.4115(3) 0.1009(17) Uani 1 1 d . . . . .
H16 H 0.332755 -0.252880 0.406209 0.121 Uiso 1 1 calc R . . . .
C17 C 0.3302(3) -0.1294(4) 0.4818(2) 0.0796(12) Uani 1 1 d . . . . .
C18 C 0.2834(3) -0.1828(3) 0.5458(3) 0.0810(11) Uani 1 1 d . . . . .
H18 H 0.261679 -0.255052 0.538982 0.097 Uiso 1 1 calc R . . . .
C19 C 0.2696(3) -0.1316(3) 0.6161(2) 0.0704(9) Uani 1 1 d . . . . .
H19 H 0.239323 -0.168978 0.656840 0.085 Uiso 1 1 calc R . . . .
C20 C 0.3009(2) -0.0208(2) 0.62896(19) 0.0546(7) Uani 1 1 d . . . . .
C21A C 0.0504(18) 0.5725(12) 0.6385(16) 0.320(13) Uani 0.726(10) 1 d D . P B 1
H21A H 0.004872 0.575821 0.592334 0.479 Uiso 0.726(10) 1 calc GR . P B 1
H21B H 0.121661 0.634960 0.650566 0.479 Uiso 0.726(10) 1 calc GR . P B 1
H21C H 0.019935 0.570200 0.688717 0.479 Uiso 0.726(10) 1 calc GR . P B 1
C21B C -0.059(5) 0.523(3) 0.680(4) 0.320(13) Uani 0.274(10) 1 d D . P B 2
H21D H -0.034021 0.525435 0.626847 0.479 Uiso 0.274(10) 1 calc GR . P B 2
H21E H -0.009815 0.588543 0.721690 0.479 Uiso 0.274(10) 1 calc GR . P B 2
H21F H -0.130063 0.514504 0.670267 0.479 Uiso 0.274(10) 1 calc GR . P B 2
C22A C 0.0580(14) 0.4722(11) 0.6132(11) 0.251(8) Uani 0.726(10) 1 d D . P B 1
H22A H 0.043719 0.450757 0.551113 0.301 Uiso 0.726(10) 1 calc R . P B 1
H22B H 0.131406 0.489152 0.635136 0.301 Uiso 0.726(10) 1 calc R . P B 1
C22B C -0.064(4) 0.428(3) 0.712(2) 0.251(8) Uani 0.274(10) 1 d D . P B 2
H22C H -0.137699 0.375817 0.713626 0.301 Uiso 0.274(10) 1 calc R . P B 2
H22D H -0.018567 0.451673 0.768960 0.301 Uiso 0.274(10) 1 calc R . P B 2
C23 C -0.0204(10) 0.3790(7) 0.6461(6) 0.198(4) Uani 1 1 d D . . . .
H23A H -0.094570 0.352055 0.617192 0.238 Uiso 0.585(6) 1 calc R . P B 1
H23B H -0.013893 0.400954 0.707313 0.238 Uiso 0.585(6) 1 calc R . P B 1
H23C H 0.058125 0.420734 0.655179 0.238 Uiso 0.415(6) 1 calc R . P B 2
H23D H -0.052449 0.371790 0.587704 0.238 Uiso 0.415(6) 1 calc R . P B 2
C24A C 0.0115(8) 0.2915(7) 0.6265(6) 0.110(3) Uani 0.585(6) 1 d D . P B 1
H24A H 0.011924 0.273725 0.566200 0.132 Uiso 0.585(6) 1 calc R . P B 1
H24B H 0.082110 0.314190 0.660579 0.132 Uiso 0.585(6) 1 calc R . P B 1
C24B C -0.0617(14) 0.2628(10) 0.6692(8) 0.110(3) Uani 0.415(6) 1 d D . P B 2
H24C H -0.015564 0.270435 0.721434 0.132 Uiso 0.415(6) 1 calc R . P B 2
H24D H -0.135600 0.232711 0.677567 0.132 Uiso 0.415(6) 1 calc R . P B 2
C25A C -0.0798(6) 0.1960(7) 0.6524(6) 0.088(2) Uani 0.585(6) 1 d D . P B 1
H25A H -0.149768 0.185855 0.628082 0.106 Uiso 0.585(6) 1 calc R . P B 1
H25B H -0.070434 0.210448 0.714317 0.106 Uiso 0.585(6) 1 calc R . P B 1
C25B C -0.0561(9) 0.1918(9) 0.5960(7) 0.088(2) Uani 0.415(6) 1 d D . P B 2
H25C H -0.110264 0.175987 0.546063 0.106 Uiso 0.415(6) 1 calc R . P B 2
H25D H 0.014873 0.227969 0.581850 0.106 Uiso 0.415(6) 1 calc R . P B 2
C26 C -0.0754(3) 0.0919(4) 0.6184(3) 0.0927(13) Uani 1 1 d D . . . .
H26A H -0.144250 0.028521 0.616663 0.111 Uiso 0.585(6) 1 calc R . P B 1
H26B H -0.061643 0.089365 0.560875 0.111 Uiso 0.585(6) 1 calc R . P B 1
H26C H -0.093919 0.039349 0.565581 0.111 Uiso 0.415(6) 1 calc R . P B 2
H26D H -0.138714 0.065734 0.644027 0.111 Uiso 0.415(6) 1 calc R . P B 2
C27 C 0.0119(3) 0.0767(3) 0.7557(2) 0.0680(9) Uani 1 1 d . . . . .
H27 H -0.045073 0.056560 0.784378 0.082 Uiso 1 1 calc R . . . .
C28 C 0.1134(2) 0.0946(3) 0.7850(2) 0.0551(7) Uani 1 1 d . . . . .
C29 C 0.1712(3) 0.0918(4) 0.8654(2) 0.0723(10) Uani 1 1 d . . . . .
H29A H 0.135924 0.019627 0.874503 0.087 Uiso 1 1 calc R . . . .
H29B H 0.170443 0.139613 0.913850 0.087 Uiso 1 1 calc R . . . .
C30 C 0.3467(2) 0.1250(2) 0.92194(17) 0.0493(6) Uani 1 1 d . . . . .
H30 H 0.314831 0.099860 0.966920 0.059 Uiso 1 1 calc R . . . .
C31 C 0.4593(2) 0.1581(2) 0.93005(17) 0.0486(6) Uani 1 1 d . . . . .
C32 C 0.5152(3) 0.1446(2) 1.00358(18) 0.0552(7) Uani 1 1 d . . . . .
C33 C 0.4632(3) 0.0922(3) 1.06548(19) 0.0636(8) Uani 1 1 d . . . . .
H33 H 0.389549 0.067135 1.061553 0.076 Uiso 1 1 calc R . . . .
C34 C 0.5198(4) 0.0776(3) 1.1315(2) 0.0786(11) Uani 1 1 d . . . . .
H34 H 0.483363 0.042525 1.171284 0.094 Uiso 1 1 calc R . . . .
C35 C 0.6298(4) 0.1138(4) 1.1403(2) 0.0857(13) Uani 1 1 d . . . . .
H35 H 0.666511 0.102473 1.185024 0.103 Uiso 1 1 calc R . . . .
C36 C 0.6836(4) 0.1664(4) 1.0825(3) 0.0836(12) Uani 1 1 d . . . . .
H36 H 0.757570 0.191665 1.088731 0.100 Uiso 1 1 calc R . . . .
C37 C 0.6288(3) 0.1833(3) 1.0130(2) 0.0660(9) Uani 1 1 d . . . . .
C38 C 0.6833(3) 0.2340(3) 0.9506(2) 0.0712(9) Uani 1 1 d . . . . .
H38 H 0.757627 0.260915 0.957667 0.085 Uiso 1 1 calc R . . . .
C39 C 0.6305(3) 0.2444(3) 0.8815(2) 0.0651(8) Uani 1 1 d . . . . .
H39 H 0.669213 0.278557 0.842365 0.078 Uiso 1 1 calc R . . . .
C40 C 0.5161(2) 0.2039(2) 0.86752(19) 0.0523(6) Uani 1 1 d . . . . .
C41 C 0.6831(2) 0.6694(2) 0.80041(19) 0.0541(7) Uani 1 1 d . . . . .
C42 C 0.6502(3) 0.6724(3) 0.8783(2) 0.0664(8) Uani 1 1 d . . . . .
H42 H 0.651062 0.734013 0.904930 0.080 Uiso 1 1 calc R . . . .
C43 C 0.6158(3) 0.5861(3) 0.9181(3) 0.0824(11) Uani 1 1 d . . . . .
H43 H 0.595035 0.591489 0.970365 0.099 Uiso 1 1 calc R . . . .
C44 C 0.6126(4) 0.4940(3) 0.8802(3) 0.0885(13) Uani 1 1 d . . . . .
H44 H 0.588657 0.436257 0.906026 0.106 Uiso 1 1 calc R . . . .
C45 C 0.6447(4) 0.4875(3) 0.8044(3) 0.0844(12) Uani 1 1 d . . . . .
H45 H 0.643677 0.425418 0.778730 0.101 Uiso 1 1 calc R . . . .
C46 C 0.6794(3) 0.5740(3) 0.7650(2) 0.0683(9) Uani 1 1 d . . . . .
H46 H 0.700881 0.567680 0.713139 0.082 Uiso 1 1 calc R . . . .
C47 C 0.5916(2) 0.7189(2) 0.68302(17) 0.0469(6) Uani 1 1 d . . . . .
C48 C 0.5123(2) 0.7380(2) 0.71014(19) 0.0548(7) Uani 1 1 d . . . . .
H48 H 0.529987 0.783374 0.763657 0.066 Uiso 1 1 calc R . . . .
C49 C 0.4084(3) 0.6925(3) 0.6612(2) 0.0669(8) Uani 1 1 d . . . . .
H49 H 0.358250 0.707902 0.681773 0.080 Uiso 1 1 calc R . . . .
C50 C 0.3795(3) 0.6238(3) 0.5810(2) 0.0742(10) Uani 1 1 d . . . . .
H50 H 0.310286 0.593320 0.547294 0.089 Uiso 1 1 calc R . . . .
C51 C 0.4549(3) 0.6016(3) 0.5525(2) 0.0700(9) Uani 1 1 d . . . . .
H51 H 0.436217 0.554926 0.499478 0.084 Uiso 1 1 calc R . . . .
C52 C 0.5581(3) 0.6483(2) 0.60207(19) 0.0581(7) Uani 1 1 d . . . . .
H52 H 0.607550 0.632340 0.580994 0.070 Uiso 1 1 calc R . . . .
C53 C 0.8069(2) 0.7807(2) 0.69530(19) 0.0528(6) Uani 1 1 d . . . . .
C54 C 0.8127(3) 0.8121(3) 0.6176(2) 0.0641(8) Uani 1 1 d . . . . .
H54 H 0.755149 0.817052 0.590966 0.077 Uiso 1 1 calc R . . . .
C55 C 0.9000(4) 0.8362(4) 0.5781(3) 0.0873(12) Uani 1 1 d . . . . .
H55 H 0.898373 0.853150 0.525006 0.105 Uiso 1 1 calc R . . . .
C56 C 0.9888(4) 0.8349(4) 0.6174(3) 0.0958(14) Uani 1 1 d . . . . .
H56 H 1.049131 0.854470 0.592752 0.115 Uiso 1 1 calc R . . . .
C57 C 0.9870(3) 0.8046(4) 0.6934(3) 0.0927(13) Uani 1 1 d . . . . .
H57 H 1.046031 0.801634 0.719839 0.111 Uiso 1 1 calc R . . . .
C58 C 0.8982(3) 0.7779(3) 0.7316(2) 0.0722(9) Uani 1 1 d . . . . .
H58 H 0.899507 0.757489 0.783299 0.087 Uiso 1 1 calc R . . . .
C59 C 0.7567(2) 0.8820(2) 0.81038(16) 0.0462(6) Uani 1 1 d . . . . .
C60 C 0.7340(2) 0.9588(2) 0.78606(19) 0.0527(6) Uani 1 1 d . . . . .
H60 H 0.687037 0.939406 0.733847 0.063 Uiso 1 1 calc R . . . .
C61 C 0.7784(3) 1.0621(3) 0.8362(2) 0.0664(8) Uani 1 1 d . . . . .
H61 H 0.760804 1.110038 0.817551 0.080 Uiso 1 1 calc R . . . .
C62 C 0.8482(3) 1.0930(3) 0.9133(2) 0.0730(10) Uani 1 1 d . . . . .
H62 H 0.876780 1.161337 0.948021 0.088 Uiso 1 1 calc R . . . .
C63 C 0.8759(3) 1.0215(3) 0.9390(2) 0.0706(9) Uani 1 1 d . . . . .
H63 H 0.925078 1.042856 0.990367 0.085 Uiso 1 1 calc R . . . .
C64 C 0.8307(3) 0.9183(3) 0.88854(18) 0.0569(7) Uani 1 1 d . . . . .
H64 H 0.850238 0.871590 0.907252 0.068 Uiso 1 1 calc R . . . .
B1 B 0.7095(3) 0.7632(3) 0.7468(2) 0.0473(6) 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 O2 96.49(9) . . ?
O1 Fe1 N3 167.85(9) . . ?
O1 Fe1 N4 90.72(9) . . ?
O1 Fe1 N7 90.37(10) . . ?
O1 Fe1 N8 91.12(9) . . ?
O2 Fe1 N3 91.21(10) . . ?
O2 Fe1 N4 92.05(9) . . ?
O2 Fe1 N7 168.25(9) . . ?
O2 Fe1 N8 90.44(9) . . ?
N4 Fe1 N3 79.59(9) . . ?
N4 Fe1 N7 97.40(9) . . ?
N7 Fe1 N3 83.70(10) . . ?
N8 Fe1 N3 98.23(9) . . ?
N8 Fe1 N4 176.72(9) . . ?
N8 Fe1 N7 79.87(9) . . ?
C20 O1 Fe1 130.4(2) . . ?
C40 O2 Fe1 130.27(18) . . ?
N2 N1 C6 120.6(4) . . ?
N2 N1 C7 112.1(3) . . ?
C7 N1 C6 127.3(4) . . ?
N3 N2 N1 105.3(3) . . ?
N2 N3 Fe1 132.3(2) . . ?
N2 N3 C8 110.8(2) . . ?
C8 N3 Fe1 116.68(19) . . ?
C9 N4 Fe1 117.85(19) . . ?
C10 N4 Fe1 125.6(2) . . ?
C10 N4 C9 116.5(2) . . ?
N6 N5 C26 120.2(3) . . ?
N6 N5 C27 112.3(3) . . ?
C27 N5 C26 127.4(3) . . ?
N7 N6 N5 105.0(2) . . ?
N6 N7 Fe1 132.32(19) . . ?
N6 N7 C28 110.8(2) . . ?
C28 N7 Fe1 116.60(18) . . ?
C29 N8 Fe1 117.73(18) . . ?
C30 N8 Fe1 125.82(19) . . ?
C30 N8 C29 116.4(2) . . ?
C1 C2 C3B 120.9(19) . . ?
C3A C2 C1 124.8(16) . . ?
C2 C3A C4 117.0(11) . . ?
C2 C3B C4 109.8(15) . . ?
C5 C4 C3A 104.0(9) . . ?
C5 C4 C3B 136.7(12) . . ?
C4 C5 C6 117.0(7) . . ?
N1 C6 C5 112.2(4) . . ?
N1 C7 C8 105.2(3) . . ?
N3 C8 C7 106.7(3) . . ?
N3 C8 C9 117.9(3) . . ?
C7 C8 C9 135.5(3) . . ?
N4 C9 C8 107.9(2) . . ?
N4 C10 C11 126.5(3) . . ?
C10 C11 C12 119.3(3) . . ?
C20 C11 C10 121.0(3) . . ?
C20 C11 C12 119.7(3) . . ?
C13 C12 C11 123.7(3) . . ?
C13 C12 C17 117.8(3) . . ?
C17 C12 C11 118.5(3) . . ?
C14 C13 C12 121.0(5) . . ?
C13 C14 C15 120.5(5) . . ?
C16 C15 C14 120.0(4) . . ?
C15 C16 C17 121.4(5) . . ?
C16 C17 C12 119.3(5) . . ?
C16 C17 C18 121.5(4) . . ?
C18 C17 C12 119.2(3) . . ?
C19 C18 C17 121.9(4) . . ?
C18 C19 C20 121.0(4) . . ?
O1 C20 C11 125.1(3) . . ?
O1 C20 C19 115.5(3) . . ?
C11 C20 C19 119.4(3) . . ?
C23 C22A C21A 113.4(13) . . ?
C21B C22B C23 104(3) . . ?
C22A C23 C24A 105.7(11) . . ?
C22B C23 C24B 99.6(15) . . ?
C25A C24A C23 102.0(8) . . ?
C25B C24B C23 107.2(10) . . ?
C24A C25A C26 109.1(7) . . ?
C26 C25B C24B 109.8(9) . . ?
N5 C26 C25A 108.2(4) . . ?
C25B C26 N5 118.2(5) . . ?
N5 C27 C28 105.1(3) . . ?
N7 C28 C27 106.8(3) . . ?
N7 C28 C29 117.8(3) . . ?
C27 C28 C29 135.4(3) . . ?
C28 C29 N8 107.9(2) . . ?
N8 C30 C31 126.4(3) . . ?
C30 C31 C32 119.4(3) . . ?
C40 C31 C30 120.7(3) . . ?
C40 C31 C32 120.0(3) . . ?
C33 C32 C31 123.9(3) . . ?
C33 C32 C37 117.5(3) . . ?
C37 C32 C31 118.6(3) . . ?
C34 C33 C32 121.1(4) . . ?
C33 C34 C35 121.6(4) . . ?
C36 C35 C34 119.2(4) . . ?
C35 C36 C37 121.4(4) . . ?
C36 C37 C32 119.2(4) . . ?
C36 C37 C38 121.7(4) . . ?
C38 C37 C32 119.0(3) . . ?
C39 C38 C37 122.1(3) . . ?
C38 C39 C40 121.1(3) . . ?
O2 C40 C31 125.0(3) . . ?
O2 C40 C39 116.0(3) . . ?
C31 C40 C39 119.0(3) . . ?
C42 C41 C46 114.9(3) . . ?
C42 C41 B1 123.4(3) . . ?
C46 C41 B1 121.2(3) . . ?
C41 C42 C43 122.5(4) . . ?
C44 C43 C42 120.2(4) . . ?
C45 C44 C43 119.5(4) . . ?
C44 C45 C46 120.2(4) . . ?
C41 C46 C45 122.7(4) . . ?
C48 C47 C52 114.9(3) . . ?
C48 C47 B1 121.9(2) . . ?
C52 C47 B1 122.7(3) . . ?
C49 C48 C47 123.2(3) . . ?
C48 C49 C50 119.6(3) . . ?
C51 C50 C49 119.0(3) . . ?
C50 C51 C52 120.4(3) . . ?
C51 C52 C47 122.9(3) . . ?
C54 C53 C58 114.3(3) . . ?
C54 C53 B1 123.5(3) . . ?
C58 C53 B1 121.7(3) . . ?
C55 C54 C53 123.3(4) . . ?
C56 C55 C54 120.1(4) . . ?
C57 C56 C55 118.8(4) . . ?
C56 C57 C58 120.8(4) . . ?
C57 C58 C53 122.5(4) . . ?
C60 C59 B1 122.0(2) . . ?
C64 C59 C60 115.0(3) . . ?
C64 C59 B1 122.7(3) . . ?
C61 C60 C59 123.2(3) . . ?
C62 C61 C60 119.7(3) . . ?
C61 C62 C63 119.5(3) . . ?
C62 C63 C64 120.4(3) . . ?
C63 C64 C59 122.2(3) . . ?
C41 B1 C47 103.0(2) . . ?
C53 B1 C41 111.9(2) . . ?
C53 B1 C47 113.5(2) . . ?
C53 B1 C59 103.5(2) . . ?
C59 B1 C41 112.2(2) . . ?
C59 B1 C47 113.1(2) . . ?
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 1.876(2) . ?
Fe1 O2 1.877(2) . ?
Fe1 N3 2.018(2) . ?
Fe1 N4 2.002(2) . ?
Fe1 N7 2.016(2) . ?
Fe1 N8 1.996(2) . ?
O1 C20 1.308(4) . ?
O2 C40 1.320(4) . ?
N1 N2 1.328(4) . ?
N1 C6 1.477(5) . ?
N1 C7 1.342(5) . ?
N2 N3 1.321(3) . ?
N3 C8 1.353(4) . ?
N4 C9 1.477(4) . ?
N4 C10 1.296(4) . ?
N5 N6 1.330(4) . ?
N5 C26 1.470(4) . ?
N5 C27 1.340(4) . ?
N6 N7 1.322(3) . ?
N7 C28 1.352(4) . ?
N8 C29 1.481(4) . ?
N8 C30 1.306(3) . ?
C1 C2 1.441(14) . ?
C2 C3A 1.412(14) . ?
C2 C3B 1.470(18) . ?
C3A C4 1.499(13) . ?
C3B C4 1.564(16) . ?
C4 C5 1.482(11) . ?
C5 C6 1.486(8) . ?
C7 C8 1.365(5) . ?
C8 C9 1.478(5) . ?
C10 C11 1.432(4) . ?
C11 C12 1.455(4) . ?
C11 C20 1.410(4) . ?
C12 C13 1.415(5) . ?
C12 C17 1.428(5) . ?
C13 C14 1.380(5) . ?
C14 C15 1.399(8) . ?
C15 C16 1.357(8) . ?
C16 C17 1.413(5) . ?
C17 C18 1.423(6) . ?
C18 C19 1.348(5) . ?
C19 C20 1.429(5) . ?
C21A C22A 1.519(15) . ?
C21B C22B 1.535(19) . ?
C22A C23 1.511(13) . ?
C22B C23 1.539(19) . ?
C23 C24A 1.556(10) . ?
C23 C24B 1.627(13) . ?
C24A C25A 1.542(11) . ?
C24B C25B 1.486(15) . ?
C25A C26 1.570(9) . ?
C25B C26 1.462(10) . ?
C27 C28 1.366(4) . ?
C28 C29 1.480(4) . ?
C30 C31 1.432(4) . ?
C31 C32 1.453(4) . ?
C31 C40 1.413(4) . ?
C32 C33 1.411(5) . ?
C32 C37 1.429(5) . ?
C33 C34 1.375(5) . ?
C34 C35 1.387(6) . ?
C35 C36 1.366(6) . ?
C36 C37 1.420(5) . ?
C37 C38 1.421(5) . ?
C38 C39 1.349(5) . ?
C39 C40 1.431(4) . ?
C41 C42 1.393(4) . ?
C41 C46 1.398(4) . ?
C41 B1 1.645(4) . ?
C42 C43 1.402(5) . ?
C43 C44 1.368(6) . ?
C44 C45 1.359(6) . ?
C45 C46 1.401(5) . ?
C47 C48 1.396(4) . ?
C47 C52 1.405(4) . ?
C47 B1 1.646(4) . ?
C48 C49 1.387(4) . ?
C49 C50 1.392(5) . ?
C50 C51 1.377(5) . ?
C51 C52 1.380(5) . ?
C53 C54 1.398(4) . ?
C53 C58 1.399(5) . ?
C53 B1 1.641(4) . ?
C54 C55 1.387(5) . ?
C55 C56 1.370(6) . ?
C56 C57 1.366(7) . ?
C57 C58 1.390(6) . ?
C59 C60 1.407(4) . ?
C59 C64 1.401(4) . ?
C59 B1 1.642(4) . ?
C60 C61 1.387(4) . ?
C61 C62 1.370(5) . ?
C62 C63 1.385(5) . ?
C63 C64 1.387(4) . ?
