#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:55 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715324.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_7715324
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                98.737(2)
_cell_angle_beta                 95.692(2)
_cell_angle_gamma                119.179(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3314(4)
_cell_length_b                   14.6187(5)
_cell_length_c                   16.0247(3)
_cell_measurement_reflns_used    14841
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      30.5310
_cell_measurement_theta_min      2.3100
_cell_volume                     2838.25(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      250(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.994
_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   20.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   20.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   20.00    --   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      0.0570022000
_diffrn_orient_matrix_UB_12      0.0325269000
_diffrn_orient_matrix_UB_13      0.0027561000
_diffrn_orient_matrix_UB_21      -0.0042820000
_diffrn_orient_matrix_UB_22      0.0467800000
_diffrn_orient_matrix_UB_23      0.0071984000
_diffrn_orient_matrix_UB_31      0.0089826000
_diffrn_orient_matrix_UB_32      0.0038920000
_diffrn_orient_matrix_UB_33      0.0450589000
_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  0.0188
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25421
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.886
_diffrn_reflns_theta_min         2.067
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94928
_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    1.224
_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         1.020
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         15085
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0612
_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)+(0.0694P)²+1.7837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11559
_reflns_number_total             15085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00425f2.cif
_cod_data_source_block           1_250K
_cod_depositor_comments
'Adding full bibliography for 7715321--7715329.cif.'
_cod_original_cell_volume        2838.25(16)
_cod_database_code               7715324
_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 1.071
_oxdiff_exptl_absorpt_empirical_full_min 0.903
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 0.32280(3) 0.16577(3) 0.74808(2) 0.03224(9) Uani 1 1 d . . . . .
O1 O 0.28603(14) 0.02339(14) 0.70660(10) 0.0419(4) Uani 1 1 d . . . . .
O2 O 0.47018(13) 0.21706(14) 0.79073(10) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.3558(2) 0.45972(19) 0.81968(16) 0.0566(6) Uani 1 1 d . . . . .
N2 N 0.33635(19) 0.36876(18) 0.84151(14) 0.0481(5) Uani 1 1 d . . . . .
N3 N 0.34792(16) 0.31293(16) 0.77496(12) 0.0381(4) Uani 1 1 d . . . . .
N4 N 0.36012(16) 0.20467(16) 0.63989(12) 0.0370(4) Uani 1 1 d . . . . .
N5 N 0.01171(17) 0.09543(19) 0.67417(15) 0.0502(5) Uani 1 1 d . . . . .
N6 N 0.10813(17) 0.12391(18) 0.65275(14) 0.0453(5) Uani 1 1 d . . . . .
N7 N 0.16810(16) 0.12284(16) 0.72002(12) 0.0367(4) Uani 1 1 d . . . . .
N8 N 0.28253(15) 0.12808(16) 0.85579(12) 0.0349(4) Uani 1 1 d . . . . .
C1 C 0.0598(7) 0.3840(10) 1.0892(7) 0.269(8) Uani 1 1 d D . . . .
H1A H 0.111055 0.361684 1.106187 0.404 Uiso 1 1 calc GR . . . .
H1B H -0.013795 0.326841 1.087674 0.404 Uiso 1 1 calc GR . . . .
H1C H 0.076242 0.448308 1.130508 0.404 Uiso 1 1 calc GR . . . .
C2 C 0.0684(9) 0.4059(10) 1.0076(8) 0.226(5) Uani 1 1 d D . . . .
H2AA H 0.029104 0.334093 0.968915 0.271 Uiso 0.497(8) 1 calc R . P A 1
H2AB H 0.020743 0.435656 0.999471 0.271 Uiso 0.497(8) 1 calc R . P A 1
H2BC H 0.104603 0.484328 1.015864 0.271 Uiso 0.503(8) 1 calc R . P A 2
H2BD H -0.006116 0.376289 0.975839 0.271 Uiso 0.503(8) 1 calc R . P A 2
C3A C 0.1513(10) 0.4635(9) 0.9680(8) 0.142(4) Uani 0.497(8) 1 d D . P A 1
H3AA H 0.218235 0.471635 0.999243 0.170 Uiso 0.497(8) 1 calc R . P A 1
H3AB H 0.161529 0.535745 0.974584 0.170 Uiso 0.497(8) 1 calc R . P A 1
C3B C 0.1239(10) 0.3699(9) 0.9499(9) 0.142(4) Uani 0.503(8) 1 d D . P A 2
H3BA H 0.080905 0.291229 0.930721 0.170 Uiso 0.503(8) 1 calc R . P A 2
H3BB H 0.195257 0.389545 0.982212 0.170 Uiso 0.503(8) 1 calc R . P A 2
C4 C 0.1400(6) 0.4187(8) 0.8706(5) 0.174(4) Uani 1 1 d D . . . .
H4AA H 0.155403 0.360035 0.860548 0.209 Uiso 0.497(8) 1 calc R . P A 1
H4AB H 0.069008 0.396643 0.836042 0.209 Uiso 0.497(8) 1 calc R . P A 1
H4BC H 0.135960 0.363240 0.825060 0.209 Uiso 0.503(8) 1 calc R . P A 2
H4BD H 0.073587 0.421149 0.854637 0.209 Uiso 0.503(8) 1 calc R . P A 2
C5 C 0.2290(6) 0.5211(6) 0.8584(3) 0.132(3) Uani 1 1 d D . . . .
H5A H 0.227445 0.580351 0.894907 0.159 Uiso 1 1 calc R . . . .
H5B H 0.213543 0.524610 0.798420 0.159 Uiso 1 1 calc R . . . .
C6 C 0.3438(4) 0.5402(3) 0.8781(3) 0.0856(12) Uani 1 1 d D . . . .
H6A H 0.396023 0.612487 0.872179 0.103 Uiso 1 1 calc R . . . .
H6B H 0.360571 0.536448 0.937889 0.103 Uiso 1 1 calc R . . . .
C7 C 0.3792(3) 0.4627(2) 0.7406(2) 0.0574(7) Uani 1 1 d . . . . .
H7 H 0.395635 0.518510 0.711748 0.069 Uiso 1 1 calc R . . . .
C8 C 0.3741(2) 0.3676(2) 0.71145(16) 0.0446(5) Uani 1 1 d . . . . .
C9 C 0.3876(3) 0.3140(2) 0.63141(18) 0.0557(7) Uani 1 1 d . . . . .
H9A H 0.463027 0.354833 0.623552 0.067 Uiso 1 1 calc R . . . .
H9B H 0.339060 0.309664 0.581437 0.067 Uiso 1 1 calc R . . . .
C10 C 0.3653(2) 0.1441(2) 0.57477(14) 0.0414(5) Uani 1 1 d . . . . .
H10 H 0.387575 0.174114 0.527394 0.050 Uiso 1 1 calc R . . . .
C11 C 0.3402(2) 0.0356(2) 0.56858(14) 0.0416(5) Uani 1 1 d . . . . .
C12 C 0.3575(2) -0.0200(3) 0.49340(16) 0.0519(7) Uani 1 1 d . . . . .
C13 C 0.4047(3) 0.0302(3) 0.42741(17) 0.0636(9) Uani 1 1 d . . . . .
H13 H 0.423125 0.101768 0.429532 0.076 Uiso 1 1 calc R . . . .
C14 C 0.4240(3) -0.0251(4) 0.36005(19) 0.0806(12) Uani 1 1 d . . . . .
H14 H 0.455329 0.009568 0.316886 0.097 Uiso 1 1 calc R . . . .
C15 C 0.3979(3) -0.1310(4) 0.3547(2) 0.0886(14) Uani 1 1 d . . . . .
H15 H 0.412309 -0.167215 0.308713 0.106 Uiso 1 1 calc R . . . .
C16 C 0.3515(3) -0.1816(4) 0.4165(2) 0.0810(12) Uani 1 1 d . . . . .
H16 H 0.333488 -0.253367 0.412524 0.097 Uiso 1 1 calc R . . . .
C17 C 0.3295(3) -0.1288(3) 0.48697(18) 0.0617(9) Uani 1 1 d . . . . .
C18 C 0.2823(3) -0.1815(3) 0.5521(2) 0.0641(8) Uani 1 1 d . . . . .
H18 H 0.260362 -0.254530 0.546028 0.077 Uiso 1 1 calc R . . . .
C19 C 0.2679(3) -0.1297(2) 0.62243(18) 0.0544(7) Uani 1 1 d . . . . .
H19 H 0.236678 -0.167174 0.664358 0.065 Uiso 1 1 calc R . . . .
C20 C 0.2996(2) -0.0185(2) 0.63405(15) 0.0411(5) Uani 1 1 d . . . . .
C21A C 0.0424(14) 0.5728(10) 0.6398(12) 0.253(7) Uani 0.717(7) 1 d D . P B 1
H21A H -0.029063 0.554566 0.610552 0.379 Uiso 0.717(7) 1 calc GR . P B 1
H21B H 0.098151 0.634186 0.622526 0.379 Uiso 0.717(7) 1 calc GR . P B 1
H21C H 0.048058 0.590649 0.701666 0.379 Uiso 0.717(7) 1 calc GR . P B 1
C21B C -0.071(4) 0.523(2) 0.679(3) 0.253(7) Uani 0.283(7) 1 d D . P B 2
H21D H -0.074246 0.513266 0.617050 0.379 Uiso 0.283(7) 1 calc GR . P B 2
H21E H -0.004321 0.588975 0.708444 0.379 Uiso 0.283(7) 1 calc GR . P B 2
H21F H -0.133383 0.527454 0.692190 0.379 Uiso 0.283(7) 1 calc GR . P B 2
C22A C 0.0583(11) 0.4767(9) 0.6159(9) 0.202(5) Uani 0.717(7) 1 d D . P B 1
H22A H 0.049691 0.457032 0.553170 0.242 Uiso 0.717(7) 1 calc R . P B 1
H22B H 0.132579 0.497137 0.641992 0.242 Uiso 0.717(7) 1 calc R . P B 1
C22B C -0.073(3) 0.427(2) 0.7080(18) 0.202(5) Uani 0.283(7) 1 d D . P B 2
H22C H -0.147685 0.371665 0.707248 0.242 Uiso 0.283(7) 1 calc R . P B 2
H22D H -0.030405 0.450626 0.766950 0.242 Uiso 0.283(7) 1 calc R . P B 2
C23 C -0.0221(8) 0.3811(6) 0.6459(4) 0.164(3) Uani 1 1 d D . . . .
H23A H -0.096550 0.354225 0.615469 0.197 Uiso 0.599(5) 1 calc R . P B 1
H23B H -0.018250 0.400441 0.707925 0.197 Uiso 0.599(5) 1 calc R . P B 1
H23C H 0.057686 0.425736 0.658257 0.197 Uiso 0.401(5) 1 calc R . P B 2
H23D H -0.050191 0.374555 0.585630 0.197 Uiso 0.401(5) 1 calc R . P B 2
C24A C 0.0109(7) 0.2942(6) 0.6248(5) 0.0914(19) Uani 0.599(5) 1 d D . P B 1
H24A H 0.013440 0.278690 0.563655 0.110 Uiso 0.599(5) 1 calc R . P B 1
H24B H 0.081868 0.316859 0.659804 0.110 Uiso 0.599(5) 1 calc R . P B 1
C24B C -0.0630(12) 0.2621(9) 0.6673(7) 0.0914(19) Uani 0.401(5) 1 d D . P B 2
H24C H -0.016964 0.269347 0.720273 0.110 Uiso 0.401(5) 1 calc R . P B 2
H24D H -0.138565 0.229624 0.675484 0.110 Uiso 0.401(5) 1 calc R . P B 2
C25A C -0.0810(5) 0.1969(6) 0.6484(5) 0.0733(15) Uani 0.599(5) 1 d D . P B 1
H25A H -0.151636 0.185939 0.622502 0.088 Uiso 0.599(5) 1 calc R . P B 1
H25B H -0.074411 0.210110 0.711070 0.088 Uiso 0.599(5) 1 calc R . P B 1
C25B C -0.0551(8) 0.1931(8) 0.5936(6) 0.0733(15) Uani 0.401(5) 1 d D . P B 2
H25C H -0.108561 0.178142 0.542629 0.088 Uiso 0.401(5) 1 calc R . P B 2
H25D H 0.017851 0.230998 0.580224 0.088 Uiso 0.401(5) 1 calc R . P B 2
C26 C -0.0754(3) 0.0921(3) 0.6146(2) 0.0713(9) Uani 1 1 d D . . . .
H26A H -0.145424 0.027393 0.612533 0.086 Uiso 0.599(5) 1 calc R . P B 1
H26B H -0.059815 0.090109 0.556398 0.086 Uiso 0.599(5) 1 calc R . P B 1
H26C H -0.091612 0.040599 0.560626 0.086 Uiso 0.401(5) 1 calc R . P B 2
H26D H -0.141177 0.063488 0.639353 0.086 Uiso 0.401(5) 1 calc R . P B 2
C27 C 0.0094(2) 0.0769(2) 0.75383(19) 0.0522(6) Uani 1 1 d . . . . .
H27 H -0.049206 0.056093 0.782749 0.063 Uiso 1 1 calc R . . . .
C28 C 0.1111(2) 0.0950(2) 0.78344(16) 0.0427(5) Uani 1 1 d . . . . .
C29 C 0.1686(2) 0.0931(3) 0.86472(18) 0.0580(8) Uani 1 1 d . . . . .
H29A H 0.132648 0.020216 0.874817 0.070 Uiso 1 1 calc R . . . .
H29B H 0.167832 0.141870 0.913522 0.070 Uiso 1 1 calc R . . . .
C30 C 0.3446(2) 0.12592(19) 0.91922(14) 0.0381(5) Uani 1 1 d . . . . .
H30 H 0.312447 0.099987 0.965316 0.046 Uiso 1 1 calc R . . . .
C31 C 0.4577(2) 0.15952(19) 0.92538(14) 0.0365(5) Uani 1 1 d . . . . .
C32 C 0.5152(2) 0.1470(2) 0.99862(15) 0.0419(5) Uani 1 1 d . . . . .
C33 C 0.4634(3) 0.0930(2) 1.06132(16) 0.0496(6) Uani 1 1 d . . . . .
H33 H 0.388395 0.066193 1.057964 0.059 Uiso 1 1 calc R . . . .
C34 C 0.5211(3) 0.0790(3) 1.12725(17) 0.0608(8) Uani 1 1 d . . . . .
H34 H 0.484605 0.042179 1.167760 0.073 Uiso 1 1 calc R . . . .
C35 C 0.6325(3) 0.1183(3) 1.13496(19) 0.0662(9) Uani 1 1 d . . . . .
H35 H 0.670787 0.107922 1.180116 0.079 Uiso 1 1 calc R . . . .
C36 C 0.6853(3) 0.1719(3) 1.07647(19) 0.0634(8) Uani 1 1 d . . . . .
H36 H 0.760713 0.199369 1.082153 0.076 Uiso 1 1 calc R . . . .
C37 C 0.6290(2) 0.1871(2) 1.00723(17) 0.0495(6) Uani 1 1 d . . . . .
C38 C 0.6834(2) 0.2391(2) 0.94411(18) 0.0519(6) Uani 1 1 d . . . . .
H38 H 0.759111 0.267768 0.950774 0.062 Uiso 1 1 calc R . . . .
C39 C 0.6295(2) 0.2486(2) 0.87452(17) 0.0466(6) Uani 1 1 d . . . . .
H39 H 0.668293 0.283284 0.834029 0.056 Uiso 1 1 calc R . . . .
C40 C 0.51402(19) 0.20659(19) 0.86182(15) 0.0377(5) Uani 1 1 d . . . . .
C41 C 0.6798(2) 0.6700(2) 0.80114(16) 0.0428(5) Uani 1 1 d . . . . .
C42 C 0.6457(2) 0.6727(2) 0.87996(17) 0.0519(6) Uani 1 1 d . . . . .
H42 H 0.646021 0.734706 0.906828 0.062 Uiso 1 1 calc R . . . .
C43 C 0.6113(3) 0.5862(3) 0.9200(2) 0.0629(8) Uani 1 1 d . . . . .
H43 H 0.590347 0.591396 0.973462 0.076 Uiso 1 1 calc R . . . .
C44 C 0.6079(3) 0.4940(3) 0.8818(2) 0.0683(9) Uani 1 1 d . . . . .
H44 H 0.583417 0.435477 0.908322 0.082 Uiso 1 1 calc R . . . .
C45 C 0.6405(3) 0.4878(2) 0.8044(2) 0.0639(8) Uani 1 1 d . . . . .
H45 H 0.638761 0.424868 0.777815 0.077 Uiso 1 1 calc R . . . .
C46 C 0.6762(2) 0.5747(2) 0.76518(19) 0.0536(7) Uani 1 1 d . . . . .
H46 H 0.698830 0.569048 0.712494 0.064 Uiso 1 1 calc R . . . .
C47 C 0.5889(2) 0.71915(18) 0.68343(15) 0.0383(5) Uani 1 1 d . . . . .
C48 C 0.5082(2) 0.7372(2) 0.71079(17) 0.0449(5) Uani 1 1 d . . . . .
H48 H 0.525602 0.783129 0.764994 0.054 Uiso 1 1 calc R . . . .
C49 C 0.4038(2) 0.6908(2) 0.6618(2) 0.0546(7) Uani 1 1 d . . . . .
H49 H 0.352653 0.706014 0.682777 0.065 Uiso 1 1 calc R . . . .
C50 C 0.3752(3) 0.6219(3) 0.5820(2) 0.0604(8) Uani 1 1 d . . . . .
H50 H 0.304978 0.590409 0.548176 0.073 Uiso 1 1 calc R . . . .
C51 C 0.4513(3) 0.6004(2) 0.55300(18) 0.0577(7) Uani 1 1 d . . . . .
H51 H 0.432485 0.553126 0.499266 0.069 Uiso 1 1 calc R . . . .
C52 C 0.5554(2) 0.6479(2) 0.60240(16) 0.0480(6) Uani 1 1 d . . . . .
H52 H 0.605738 0.631898 0.580823 0.058 Uiso 1 1 calc R . . . .
C53 C 0.8053(2) 0.7823(2) 0.69515(16) 0.0421(5) Uani 1 1 d . . . . .
C54 C 0.8115(2) 0.8128(2) 0.61650(18) 0.0517(6) Uani 1 1 d . . . . .
H54 H 0.752803 0.816647 0.589058 0.062 Uiso 1 1 calc R . . . .
C55 C 0.9003(3) 0.8378(3) 0.5769(2) 0.0692(9) Uani 1 1 d . . . . .
H55 H 0.899431 0.855288 0.522833 0.083 Uiso 1 1 calc R . . . .
C56 C 0.9889(3) 0.8368(3) 0.6164(2) 0.0753(10) Uani 1 1 d . . . . .
H56 H 1.050147 0.855930 0.590803 0.090 Uiso 1 1 calc R . . . .
C57 C 0.9870(3) 0.8078(3) 0.6937(2) 0.0720(9) Uani 1 1 d . . . . .
H57 H 1.047265 0.806420 0.721092 0.086 Uiso 1 1 calc R . . . .
C58 C 0.8970(2) 0.7801(3) 0.7321(2) 0.0565(7) Uani 1 1 d . . . . .
H58 H 0.897620 0.759284 0.784705 0.068 Uiso 1 1 calc R . . . .
C59 C 0.7535(2) 0.88353(19) 0.81049(15) 0.0383(5) Uani 1 1 d . . . . .
C60 C 0.7310(2) 0.9595(2) 0.78550(17) 0.0430(5) Uani 1 1 d . . . . .
H60 H 0.683446 0.939344 0.732590 0.052 Uiso 1 1 calc R . . . .
C61 C 0.7753(2) 1.0632(2) 0.8350(2) 0.0546(7) Uani 1 1 d . . . . .
H61 H 0.757016 1.111221 0.815910 0.066 Uiso 1 1 calc R . . . .
C62 C 0.8466(3) 1.0953(2) 0.9125(2) 0.0611(8) Uani 1 1 d . . . . .
H62 H 0.876410 1.164921 0.947015 0.073 Uiso 1 1 calc R . . . .
C63 C 0.8736(2) 1.0241(2) 0.93867(17) 0.0566(7) Uani 1 1 d . . . . .
H63 H 0.923247 1.045994 0.990702 0.068 Uiso 1 1 calc R . . . .
C64 C 0.8277(2) 0.9200(2) 0.88859(16) 0.0470(6) Uani 1 1 d . . . . .
H64 H 0.847144 0.872824 0.907816 0.056 Uiso 1 1 calc R . . . .
B1 B 0.7065(2) 0.7639(2) 0.74707(17) 0.0375(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 O2 95.33(8) . . ?
O1 Fe1 N3 171.23(8) . . ?
O1 Fe1 N4 92.68(8) . . ?
O1 Fe1 N7 90.20(8) . . ?
O1 Fe1 N8 88.13(8) . . ?
O2 Fe1 N3 91.03(8) . . ?
O2 Fe1 N4 89.13(8) . . ?
O2 Fe1 N7 171.54(8) . . ?
O2 Fe1 N8 92.14(7) . . ?
N4 Fe1 N3 81.36(8) . . ?
N4 Fe1 N7 97.02(8) . . ?
N7 Fe1 N3 84.19(8) . . ?
N8 Fe1 N3 97.68(8) . . ?
N8 Fe1 N4 178.43(8) . . ?
N8 Fe1 N7 81.63(8) . . ?
C20 O1 Fe1 128.11(16) . . ?
C40 O2 Fe1 128.35(15) . . ?
N2 N1 C6 120.0(3) . . ?
N2 N1 C7 112.2(2) . . ?
C7 N1 C6 127.7(3) . . ?
N3 N2 N1 105.1(2) . . ?
N2 N3 Fe1 132.57(16) . . ?
N2 N3 C8 110.9(2) . . ?
C8 N3 Fe1 116.25(16) . . ?
C9 N4 Fe1 117.60(15) . . ?
C10 N4 Fe1 125.89(17) . . ?
C10 N4 C9 116.5(2) . . ?
N6 N5 C26 120.2(2) . . ?
N6 N5 C27 112.2(2) . . ?
C27 N5 C26 127.5(3) . . ?
N7 N6 N5 105.2(2) . . ?
N6 N7 Fe1 132.68(16) . . ?
N6 N7 C28 110.8(2) . . ?
C28 N7 Fe1 116.22(16) . . ?
C29 N8 Fe1 117.23(15) . . ?
C30 N8 Fe1 126.10(16) . . ?
C30 N8 C29 116.59(19) . . ?
C1 C2 C3B 122.3(12) . . ?
C3A C2 C1 136.0(11) . . ?
C2 C3A C4 118.2(9) . . ?
C2 C3B C4 113.0(10) . . ?
C5 C4 C3A 94.3(7) . . ?
C5 C4 C3B 130.6(7) . . ?
C4 C5 C6 116.7(5) . . ?
N1 C6 C5 111.5(3) . . ?
N1 C7 C8 105.1(2) . . ?
N3 C8 C7 106.6(2) . . ?
N3 C8 C9 117.3(2) . . ?
C7 C8 C9 136.1(2) . . ?
C8 C9 N4 107.36(19) . . ?
N4 C10 C11 125.8(2) . . ?
C10 C11 C12 119.4(2) . . ?
C20 C11 C10 121.2(2) . . ?
C20 C11 C12 119.4(2) . . ?
C13 C12 C11 123.3(3) . . ?
C13 C12 C17 117.8(3) . . ?
C17 C12 C11 118.9(3) . . ?
C14 C13 C12 120.6(4) . . ?
C13 C14 C15 121.4(4) . . ?
C16 C15 C14 119.4(3) . . ?
C15 C16 C17 121.6(4) . . ?
C16 C17 C12 119.2(4) . . ?
C16 C17 C18 121.4(3) . . ?
C18 C17 C12 119.3(3) . . ?
C19 C18 C17 121.9(3) . . ?
C18 C19 C20 120.9(3) . . ?
O1 C20 C11 125.7(2) . . ?
O1 C20 C19 114.9(2) . . ?
C11 C20 C19 119.4(2) . . ?
C23 C22A C21A 111.7(10) . . ?
C21B C22B C23 108(2) . . ?
C22A C23 C24A 105.7(8) . . ?
C22B C23 C24B 101.7(12) . . ?
C25A C24A C23 102.3(6) . . ?
C25B C24B C23 108.0(8) . . ?
C24A C25A C26 110.2(5) . . ?
C26 C25B C24B 110.1(8) . . ?
N5 C26 C25A 108.1(3) . . ?
C25B C26 N5 117.4(4) . . ?
N5 C27 C28 104.7(2) . . ?
N7 C28 C27 107.0(2) . . ?
N7 C28 C29 117.3(2) . . ?
C27 C28 C29 135.6(2) . . ?
C28 C29 N8 107.5(2) . . ?
N8 C30 C31 125.9(2) . . ?
C30 C31 C32 119.6(2) . . ?
C40 C31 C30 120.6(2) . . ?
C40 C31 C32 119.8(2) . . ?
C33 C32 C31 123.6(2) . . ?
C33 C32 C37 117.3(2) . . ?
C37 C32 C31 119.1(2) . . ?
C34 C33 C32 121.1(3) . . ?
C33 C34 C35 121.2(3) . . ?
C36 C35 C34 119.3(3) . . ?
C35 C36 C37 121.3(3) . . ?
C36 C37 C32 119.8(3) . . ?
C36 C37 C38 121.3(3) . . ?
C38 C37 C32 119.0(2) . . ?
C39 C38 C37 122.0(3) . . ?
C38 C39 C40 121.0(3) . . ?
O2 C40 C31 125.6(2) . . ?
O2 C40 C39 115.5(2) . . ?
C31 C40 C39 118.9(2) . . ?
C42 C41 B1 123.1(2) . . ?
C46 C41 C42 115.4(2) . . ?
C46 C41 B1 121.0(2) . . ?
C43 C42 C41 122.1(3) . . ?
C44 C43 C42 120.4(3) . . ?
C43 C44 C45 119.5(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C41 122.6(3) . . ?
C48 C47 C52 114.6(2) . . ?
C48 C47 B1 122.0(2) . . ?
C52 C47 B1 122.8(2) . . ?
C49 C48 C47 123.3(2) . . ?
C50 C49 C48 119.7(3) . . ?
C51 C50 C49 119.0(3) . . ?
C50 C51 C52 120.6(3) . . ?
C51 C52 C47 122.7(3) . . ?
C54 C53 C58 114.6(2) . . ?
C54 C53 B1 123.5(2) . . ?
C58 C53 B1 121.6(2) . . ?
C55 C54 C53 123.1(3) . . ?
C56 C55 C54 120.1(3) . . ?
C57 C56 C55 119.0(3) . . ?
C56 C57 C58 120.8(3) . . ?
C57 C58 C53 122.4(3) . . ?
C60 C59 C64 115.4(2) . . ?
C60 C59 B1 122.0(2) . . ?
C64 C59 B1 122.3(2) . . ?
C61 C60 C59 123.3(3) . . ?
C62 C61 C60 119.4(3) . . ?
C63 C62 C61 119.4(3) . . ?
C62 C63 C64 120.5(3) . . ?
C63 C64 C59 122.0(3) . . ?
C41 B1 C53 111.7(2) . . ?
C41 B1 C59 112.52(19) . . ?
C47 B1 C41 103.09(19) . . ?
C47 B1 C53 113.60(19) . . ?
C47 B1 C59 112.95(19) . . ?
C53 B1 C59 103.34(19) . . ?
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 1.8688(17) . ?
Fe1 O2 1.8719(17) . ?
Fe1 N3 1.969(2) . ?
Fe1 N4 1.9498(18) . ?
Fe1 N7 1.9676(19) . ?
Fe1 N8 1.9473(18) . ?
O1 C20 1.307(3) . ?
O2 C40 1.312(3) . ?
N1 N2 1.330(3) . ?
N1 C6 1.478(4) . ?
N1 C7 1.344(4) . ?
N2 N3 1.317(3) . ?
N3 C8 1.359(3) . ?
N4 C9 1.481(3) . ?
N4 C10 1.295(3) . ?
N5 N6 1.333(3) . ?
N5 C26 1.470(3) . ?
N5 C27 1.345(3) . ?
N6 N7 1.317(3) . ?
N7 C28 1.354(3) . ?
N8 C29 1.484(3) . ?
N8 C30 1.297(3) . ?
C1 C2 1.397(11) . ?
C2 C3A 1.364(13) . ?
C2 C3B 1.474(13) . ?
C3A C4 1.557(13) . ?
C3B C4 1.533(12) . ?
C4 C5 1.477(9) . ?
C5 C6 1.519(7) . ?
C7 C8 1.362(4) . ?
C8 C9 1.479(4) . ?
C10 C11 1.430(4) . ?
C11 C12 1.459(3) . ?
C11 C20 1.411(4) . ?
C12 C13 1.417(4) . ?
C12 C17 1.421(5) . ?
C13 C14 1.381(4) . ?
C14 C15 1.390(6) . ?
C15 C16 1.358(6) . ?
C16 C17 1.419(4) . ?
C17 C18 1.420(5) . ?
C18 C19 1.351(4) . ?
C19 C20 1.434(4) . ?
C21A C22A 1.530(13) . ?
C21B C22B 1.536(18) . ?
C22A C23 1.502(11) . ?
C22B C23 1.543(18) . ?
C23 C24A 1.562(8) . ?
C23 C24B 1.648(11) . ?
C24A C25A 1.528(10) . ?
C24B C25B 1.484(13) . ?
C25A C26 1.588(8) . ?
C25B C26 1.460(9) . ?
C27 C28 1.366(4) . ?
C28 C29 1.483(4) . ?
C30 C31 1.434(3) . ?
C31 C32 1.453(3) . ?
C31 C40 1.413(3) . ?
C32 C33 1.414(4) . ?
C32 C37 1.422(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.392(5) . ?
C35 C36 1.361(5) . ?
C36 C37 1.416(4) . ?
C37 C38 1.421(4) . ?
C38 C39 1.357(4) . ?
C39 C40 1.436(3) . ?
C41 C42 1.400(4) . ?
C41 C46 1.399(4) . ?
C41 B1 1.642(4) . ?
C42 C43 1.399(4) . ?
C43 C44 1.368(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.394(4) . ?
C47 C48 1.401(3) . ?
C47 C52 1.407(3) . ?
C47 B1 1.640(4) . ?
C48 C49 1.390(4) . ?
C49 C50 1.386(4) . ?
C50 C51 1.376(5) . ?
C51 C52 1.388(4) . ?
C53 C54 1.396(4) . ?
C53 C58 1.404(4) . ?
C53 B1 1.643(4) . ?
C54 C55 1.391(4) . ?
C55 C56 1.369(5) . ?
C56 C57 1.368(5) . ?
C57 C58 1.389(4) . ?
C59 C60 1.400(3) . ?
C59 C64 1.400(3) . ?
C59 B1 1.649(4) . ?
C60 C61 1.387(4) . ?
C61 C62 1.383(4) . ?
C62 C63 1.378(5) . ?
C63 C64 1.393(4) . ?
