#------------------------------------------------------------------------------
#$Date: 2023-11-11 01:11:35 +0200 (Sat, 11 Nov 2023) $
#$Revision: 287523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132329.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_7132329
loop_
_publ_author_name
'Nahon, Emily E.'
'Nelmes, Gareth Roland'
'Brothers, Penelope Jane'
'Hicks, Jamie'
_publ_section_title
;
 Intramolecular C--N bond activation by a transient boryl anion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC05182J
_journal_year                    2023
_chemical_formula_moiety         'C100 H126 B2 Fe2 N4 O4, 3(C6 H6)'
_chemical_formula_sum            'C118 H144 B2 Fe2 N4 O4'
_chemical_formula_weight         1815.68
_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             2023-10-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                106.5440(10)
_cell_angle_beta                 99.3330(10)
_cell_angle_gamma                105.4520(10)
_cell_formula_units_Z            1
_cell_length_a                   11.85390(10)
_cell_length_b                   12.9432(2)
_cell_length_c                   18.7438(2)
_cell_measurement_reflns_used    15747
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      77.7740
_cell_measurement_theta_min      2.5490
_cell_volume                     2567.42(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#---------
  1  ω   -114.00 -88.00   0.50    1.50    ---------  -46.57-132.00  90.00   52
  2  ω    -89.00 -48.00   0.50    1.50    ---------  -46.57 138.00 -23.00   82
  3  ω    -92.00 -50.00   0.50    1.50    ---------  -46.57 132.00 160.00   84
  4  ω   -106.00 -68.00   0.50    1.50    ---------  -46.57-138.00 -85.00   76
  5  ω     47.00  72.00   0.50    1.50    ---------   46.57-138.00 -85.00   50
  6  ω     43.00  68.00   0.50    1.50    ---------   46.57-132.00  90.00   50
  7  ω     88.00 122.00   0.50    6.00    ---------  107.75-138.00 -85.00   68
  8  ω     77.00 117.00   0.50    6.00    ---------  107.75-132.00  90.00   80
  9  ω     93.00 120.00   0.50    6.00    ---------  107.75 132.00 160.00   54
 10  ω    127.00 152.00   0.50    6.00    ---------  107.75 138.00 -23.00   50
 11  ω     -8.00  29.00   0.50    1.50    ---------  -46.57  19.00-180.00   74
 12  ω     -5.00  30.00   0.50    1.50    ---------  -46.57  19.00 -30.00   70
 13  ω     -8.00  28.00   0.50    1.50    ---------  -46.57  19.00-150.00   72
 14  ω   -117.00 -29.00   0.50    1.50    ---------  -46.57 -77.00 -90.00  176
 15  ω     -8.00  29.00   0.50    1.50    ---------  -46.57  19.00  60.00   74
 16  ω     -5.00  27.00   0.50    1.50    ---------  -46.57  19.00   0.00   64
 17  ω     -6.00  30.00   0.50    1.50    ---------  -46.57  19.00 120.00   72
 18  ω    -85.00 -31.00   0.50    1.50    ---------  -46.57 125.00 -60.00  108
 19  ω     33.00  59.00   0.50    6.00    ---------  107.75 -30.00 -30.00   52
 20  ω     34.00  59.00   0.50    6.00    ---------  107.75 -30.00 150.00   50
 21  ω     32.00  58.00   0.50    6.00    ---------  107.75 -30.00 -60.00   52
 22  ω    104.00 141.00   0.50    6.00    ---------  107.75  30.00 -30.00   74
 23  ω    153.00 178.00   0.50    6.00    ---------  107.75  30.00 -30.00   50
 24  ω     33.00  59.00   0.50    6.00    ---------  107.75 -30.00   0.00   52
 25  ω     38.00  64.00   0.50    6.00    ---------  107.75 -45.00  60.00   52
 26  ω     39.00  97.00   0.50    6.00    ---------  107.75 -77.00 -90.00  116
 27  ω     35.00  68.00   0.50    6.00    ---------  107.75 -45.00 120.00   66
 28  ω     85.00 117.00   0.50    6.00    ---------  107.75 -77.00  60.00   64
 29  ω     32.00  59.00   0.50    6.00    ---------  107.75 -30.00-150.00   54
 30  ω     39.00  69.00   0.50    6.00    ---------  107.75 -45.00-180.00   60
 31  ω     76.00 102.00   0.50    6.00    ---------  107.75 -95.00  60.00   52
 32  ω    145.00 177.00   0.50    6.00    ---------  107.75 125.00   0.00   64
 33  ω     34.00  78.00   0.50    6.00    ---------  107.75 -77.00 120.00   88
 34  ω     94.00 123.00   0.50    6.00    ---------  107.75 -77.00 120.00   58
 35  ω     95.00 120.00   0.50    6.00    ---------  107.75  61.00-120.00   50
 36  ω    139.00 165.00   0.50    6.00    ---------  107.75  61.00-120.00   52
 37  ω     79.00 106.00   0.50    6.00    ---------  107.75 -95.00 -60.00   54
 38  ω     40.00  66.00   0.50    6.00    ---------  107.75 -77.00  60.00   52
 39  ω     40.00  66.00   0.50    6.00    ---------  107.75 -45.00 -30.00   52
 40  ω     40.00  73.00   0.50    6.00    ---------  107.75 -45.00 150.00   66
 41  ω     75.00 101.00   0.50    6.00    ---------  107.75 -95.00 150.00   52
 42  ω     36.00  62.00   0.50    6.00    ---------  107.75 -95.00 150.00   52
 43  ω     96.00 124.00   0.50    6.00    ---------  107.75 125.00   0.00   56
 44  ω     59.00 108.00   0.50    6.00    ---------  107.75-104.00 101.92   98
 45  ω     35.00 106.00   0.50    6.00    ---------  107.75 -95.00   0.00  142
 46  ω     34.00  59.00   0.50    6.00    ---------  107.75 -30.00 120.00   50
 47  ω     36.00  93.00   0.50    6.00    ---------  107.75 -61.00 -90.00  114
 48  ω     42.00  67.00   0.50    6.00    ---------  107.75 -45.00   0.00   50
 49  ω     39.00  72.00   0.50    6.00    ---------  107.75 -45.00  30.00   66
 50  ω    103.00 139.00   0.50    6.00    ---------  107.75 125.00 -90.00   72
 51  ω    100.00 173.00   0.50    6.00    ---------  107.75  15.00 -60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32383
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.099
_diffrn_reflns_theta_min         2.545
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0384
_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)+(0.0446P)²+0.3858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9809
_reflns_number_total             10683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05182j2.cif
_cod_data_source_block           5
_cod_original_cell_volume        2567.41(6)
_cod_database_code               7132329
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.690
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C39(H39), C27(H27), C42(H42)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C46(H46), C50(H50), C48(H48), C37(H37), C36(H36), C16(H16),
 C25(H25), C47(H47), C3(H3), C6(H6), C23(H23), C49(H49), C35(H35), C15(H15),
 C5(H5), C24(H24), C54(H54), C53(H53), C55(H55), C52(H52), C58(H58), C51(H51),
 C59(H59), C57(H57), C56(H56)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C28(H28A,H28B,
 H28C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C32(H32A,
 H32B,H32C), C31(H31A,H31B,H31C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C),
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_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
;
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 0.56791(2) 0.49862(2) 0.46073(2) 0.02116(7) Uani 1 1 d . . . . .
O2 O 0.32579(9) 0.50022(9) 0.38830(6) 0.0275(2) Uani 1 1 d . . . . .
O1 O 0.34484(9) 0.33184(8) 0.19599(6) 0.0262(2) Uani 1 1 d . . . . .
N2 N 0.17840(11) 0.38084(10) 0.27353(7) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.34750(10) 0.55119(9) 0.27010(7) 0.0223(2) Uani 1 1 d . . . . .
C12 C 0.13851(13) 0.31582(11) 0.19385(8) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.01640(13) 0.26640(12) 0.15512(9) 0.0266(3) Uani 1 1 d . . . . .
H13 H -0.042247 0.278373 0.182683 0.032 Uiso 1 1 calc R U . . .
C33 C 0.10271(12) 0.34057(11) 0.32004(8) 0.0228(3) Uani 1 1 d . . . . .
C22 C 0.22151(13) 0.65146(12) 0.21871(9) 0.0273(3) Uani 1 1 d . . . . .
C46 C 0.63181(13) 0.55193(14) 0.37431(9) 0.0293(3) Uani 1 1 d . . . . .
H46 H 0.600956 0.595617 0.348209 0.035 Uiso 1 1 calc R U . . .
C38 C 0.02422(13) 0.39896(12) 0.34490(8) 0.0255(3) Uani 1 1 d . . . . .
C11 C 0.22398(13) 0.29450(11) 0.15398(8) 0.0255(3) Uani 1 1 d . . . . .
C45 C 0.41490(12) 0.49981(11) 0.44113(8) 0.0226(3) Uani 1 1 d . . . . .
C50 C 0.72539(14) 0.59630(14) 0.44301(9) 0.0331(3) Uani 1 1 d . . . . .
H50 H 0.767614 0.674854 0.471516 0.040 Uiso 1 1 calc R U . . .
C21 C 0.30905(12) 0.65149(11) 0.27990(8) 0.0239(3) Uani 1 1 d . . . . .
C48 C 0.66195(15) 0.40097(15) 0.40515(10) 0.0344(3) Uani 1 1 d . . . . .
H48 H 0.654474 0.325422 0.403677 0.041 Uiso 1 1 calc R U . . .
C1 C 0.42171(13) 0.42308(12) 0.18246(8) 0.0260(3) Uani 1 1 d . . . . .
C26 C 0.35730(13) 0.74615(12) 0.34876(9) 0.0269(3) Uani 1 1 d . . . . .
C30 C 0.17294(15) 0.55624(13) 0.14072(9) 0.0320(3) Uani 1 1 d . . . . .
H30 H 0.196451 0.489558 0.145993 0.038 Uiso 1 1 calc R U . . .
C2 C 0.42233(13) 0.53328(12) 0.22038(8) 0.0244(3) Uani 1 1 d . . . . .
C37 C -0.04632(13) 0.35989(14) 0.39067(9) 0.0303(3) Uani 1 1 d . . . . .
H37 H -0.098291 0.399387 0.409638 0.036 Uiso 1 1 calc R U . . .
C14 C -0.02287(14) 0.19971(12) 0.07699(9) 0.0304(3) Uani 1 1 d . . . . .
C36 C -0.04173(14) 0.26430(14) 0.40890(9) 0.0319(3) Uani 1 1 d . . . . .
H36 H -0.090294 0.239033 0.440254 0.038 Uiso 1 1 calc R U . . .
C39 C 0.01409(14) 0.50147(13) 0.32329(9) 0.0298(3) Uani 1 1 d . . . . .
H39 H 0.064981 0.511435 0.286504 0.036 Uiso 1 1 calc R U . . .
C16 C 0.18839(15) 0.23075(13) 0.07644(9) 0.0330(3) Uani 1 1 d . . . . .
H16 H 0.247293 0.218154 0.049252 0.040 Uiso 1 1 calc R U . . .
C34 C 0.10741(13) 0.24268(12) 0.33710(8) 0.0258(3) Uani 1 1 d . . . . .
C27 C 0.45791(14) 0.75677(12) 0.41482(9) 0.0290(3) Uani 1 1 d . . . . .
H27 H 0.469218 0.680536 0.404780 0.035 Uiso 1 1 calc R U . . .
C25 C 0.31258(15) 0.83746(13) 0.35659(10) 0.0329(3) Uani 1 1 d . . . . .
H25 H 0.343829 0.901527 0.402997 0.039 Uiso 1 1 calc R U . . .
C47 C 0.59194(14) 0.43165(14) 0.35102(9) 0.0297(3) Uani 1 1 d . . . . .
H47 H 0.529250 0.380343 0.306881 0.036 Uiso 1 1 calc R U . . .
C3 C 0.50137(13) 0.62291(13) 0.20647(9) 0.0282(3) Uani 1 1 d . . . . .
H3 H 0.502614 0.698633 0.230520 0.034 Uiso 1 1 calc R U . . .
C6 C 0.49713(15) 0.40298(14) 0.13532(10) 0.0332(3) Uani 1 1 d . . . . .
H6 H 0.495612 0.327216 0.111100 0.040 Uiso 1 1 calc R U . . .
C23 C 0.18057(15) 0.74483(13) 0.22980(10) 0.0348(3) Uani 1 1 d . . . . .
H23 H 0.121416 0.745511 0.189304 0.042 Uiso 1 1 calc R U . . .
C44 C 0.26836(15) 0.15793(14) 0.37177(10) 0.0345(3) Uani 1 1 d . . . . .
H44A H 0.316423 0.232109 0.411195 0.052 Uiso 1 1 calc R U . . .
H44B H 0.322701 0.119386 0.350771 0.052 Uiso 1 1 calc R U . . .
H44C H 0.217533 0.110827 0.394836 0.052 Uiso 1 1 calc R U . . .
C49 C 0.74520(14) 0.50293(17) 0.46193(9) 0.0358(4) Uani 1 1 d . . . . .
H49 H 0.803761 0.507750 0.504939 0.043 Uiso 1 1 calc R U . . .
C42 C 0.18781(14) 0.17583(12) 0.30698(9) 0.0291(3) Uani 1 1 d . . . . .
H42 H 0.241950 0.221405 0.283177 0.035 Uiso 1 1 calc R U . . .
C35 C 0.03309(14) 0.20554(13) 0.38173(9) 0.0302(3) Uani 1 1 d . . . . .
H35 H 0.033967 0.139063 0.393571 0.036 Uiso 1 1 calc R U . . .
C17 C -0.15928(16) 0.14237(14) 0.03844(10) 0.0374(4) Uani 1 1 d . . . . .
C41 C -0.11626(15) 0.48423(16) 0.28346(11) 0.0384(4) Uani 1 1 d . . . . .
H41A H -0.147099 0.413996 0.238331 0.058 Uiso 1 1 calc R U . . .
H41B H -0.118056 0.549406 0.267124 0.058 Uiso 1 1 calc R U . . .
H41C H -0.167099 0.478266 0.319437 0.058 Uiso 1 1 calc R U . . .
C15 C 0.06592(16) 0.18501(14) 0.03824(9) 0.0355(3) Uani 1 1 d . . . . .
H15 H 0.042177 0.142822 -0.015418 0.043 Uiso 1 1 calc R U . . .
C43 C 0.10991(18) 0.06182(14) 0.24374(10) 0.0410(4) Uani 1 1 d . . . . .
H43A H 0.056376 0.015026 0.265683 0.062 Uiso 1 1 calc R U . . .
H43B H 0.162630 0.021286 0.222518 0.062 Uiso 1 1 calc R U . . .
H43C H 0.061022 0.076376 0.202659 0.062 Uiso 1 1 calc R U . . .
C4 C 0.57851(15) 0.60517(14) 0.15854(9) 0.0336(3) Uani 1 1 d . . . . .
C5 C 0.57551(16) 0.49380(15) 0.12323(10) 0.0377(4) Uani 1 1 d . . . . .
H5 H 0.627390 0.479752 0.090638 0.045 Uiso 1 1 calc R U . . .
C28 C 0.42642(16) 0.78938(15) 0.49198(10) 0.0381(4) Uani 1 1 d . . . . .
H28A H 0.425465 0.868057 0.506521 0.057 Uiso 1 1 calc R U . . .
H28B H 0.487159 0.783386 0.531411 0.057 Uiso 1 1 calc R U . . .
H28C H 0.346380 0.737685 0.487661 0.057 Uiso 1 1 calc R U . . .
C7 C 0.66360(18) 0.70794(17) 0.14636(11) 0.0448(4) Uani 1 1 d . . . . .
C24 C 0.22379(16) 0.83645(13) 0.29817(11) 0.0370(4) Uani 1 1 d . . . . .
H24 H 0.192871 0.898196 0.305047 0.044 Uiso 1 1 calc R U . . .
C20 C -0.20774(17) 0.04530(16) 0.06912(12) 0.0461(4) Uani 1 1 d . . . . .
H20A H -0.164729 -0.009874 0.057057 0.069 Uiso 1 1 calc R U . . .
H20B H -0.294560 0.006945 0.044760 0.069 Uiso 1 1 calc R U . . .
H20C H -0.194743 0.077076 0.125053 0.069 Uiso 1 1 calc R U . . .
C29 C 0.57797(16) 0.84306(15) 0.41871(11) 0.0405(4) Uani 1 1 d . . . . .
H29A H 0.599281 0.819510 0.369608 0.061 Uiso 1 1 calc R U . . .
H29B H 0.641930 0.846041 0.460327 0.061 Uiso 1 1 calc R U . . .
H29C H 0.569419 0.918777 0.428671 0.061 Uiso 1 1 calc R U . . .
B1 B 0.28990(14) 0.47297(13) 0.30864(9) 0.0216(3) Uani 1 1 d . . . . .
C40 C 0.06279(18) 0.61042(15) 0.39443(12) 0.0425(4) Uani 1 1 d . . . . .
H40A H 0.012174 0.603836 0.430461 0.064 Uiso 1 1 calc R U . . .
H40B H 0.061064 0.676168 0.378763 0.064 Uiso 1 1 calc R U . . .
H40C H 0.146281 0.620975 0.419575 0.064 Uiso 1 1 calc R U . . .
C32 C 0.23004(17) 0.59372(17) 0.08048(10) 0.0437(4) Uani 1 1 d . . . . .
H32A H 0.209794 0.660258 0.075171 0.066 Uiso 1 1 calc R U . . .
H32B H 0.198583 0.531010 0.030812 0.066 Uiso 1 1 calc R U . . .
H32C H 0.318227 0.613843 0.096980 0.066 Uiso 1 1 calc R U . . .
C31 C 0.03462(16) 0.51662(16) 0.11223(11) 0.0414(4) Uani 1 1 d . . . . .
H31A H -0.001741 0.498514 0.152420 0.062 Uiso 1 1 calc R U . . .
H31B H 0.007138 0.448421 0.065776 0.062 Uiso 1 1 calc R U . . .
H31C H 0.010020 0.577592 0.100257 0.062 Uiso 1 1 calc R U . . .
C19 C -0.22750(16) 0.22784(16) 0.05796(11) 0.0436(4) Uani 1 1 d . . . . .
H19A H -0.217819 0.256036 0.113728 0.065 Uiso 1 1 calc R U . . .
H19B H -0.313699 0.189979 0.031518 0.065 Uiso 1 1 calc R U . . .
H19C H -0.194573 0.292098 0.041116 0.065 Uiso 1 1 calc R U . . .
C54 C 0.47550(19) 0.11615(17) 0.20231(13) 0.0502(5) Uani 1 1 d . . . . .
H54 H 0.413575 0.133862 0.174175 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5950(2) 0.17860(17) 0.21501(12) 0.0500(5) Uani 1 1 d . . . . .
H53 H 0.615529 0.239611 0.195705 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7450(2) 0.7924(2) 0.22477(13) 0.0583(6) Uani 1 1 d . . . . .
H8A H 0.694684 0.818607 0.257709 0.087 Uiso 1 1 calc R U . . .
H8B H 0.799703 0.857958 0.217529 0.087 Uiso 1 1 calc R U . . .
H8C H 0.792677 0.754518 0.249198 0.087 Uiso 1 1 calc R U . . .
C18 C -0.18463(19) 0.0913(2) -0.04924(11) 0.0539(5) Uani 1 1 d . . . . .
H18A H -0.148401 0.150980 -0.069197 0.081 Uiso 1 1 calc R U . . .
H18B H -0.272323 0.060125 -0.072087 0.081 Uiso 1 1 calc R U . . .
H18C H -0.149403 0.030183 -0.062580 0.081 Uiso 1 1 calc R U . . .
C55 C 0.44546(19) 0.02761(18) 0.23048(13) 0.0508(5) Uani 1 1 d . . . . .
H55 H 0.362943 -0.016223 0.221324 0.061 Uiso 1 1 calc R U . . .
C52 C 0.68457(19) 0.15320(18) 0.25541(13) 0.0524(5) Uani 1 1 d . . . . .
H52 H 0.767165 0.195614 0.263261 0.063 Uiso 1 1 calc R U . . .
C58 C 0.9039(2) 1.0392(2) 0.50681(15) 0.0570(5) Uani 1 1 d . . . . .
H58 H 0.837260 1.065991 0.511369 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6550(2) 0.0665(2) 0.28454(15) 0.0609(6) Uani 1 1 d . . . . .
H51 H 0.716996 0.049963 0.313574 0.073 Uiso 1 1 calc R U . . .
C59 C 1.0072(2) 1.08570(19) 0.56550(15) 0.0588(6) Uani 1 1 d . . . . .
H59 H 1.012814 1.145113 0.610932 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5876(2) 0.7661(2) 0.10818(14) 0.0595(6) Uani 1 1 d . . . . .
H9A H 0.536066 0.711868 0.057954 0.089 Uiso 1 1 calc R U . . .
H9B H 0.641389 0.832327 0.101143 0.089 Uiso 1 1 calc R U . . .
H9C H 0.536637 0.791130 0.141044 0.089 Uiso 1 1 calc R U . . .
C57 C 0.8966(2) 0.9539(2) 0.44144(15) 0.0627(6) Uani 1 1 d . . . . .
H57 H 0.824797 0.921753 0.400577 0.075 Uiso 1 1 calc R U . . .
C10 C 0.7440(2) 0.6722(2) 0.09469(16) 0.0671(7) Uani 1 1 d . . . . .
H10A H 0.794132 0.635608 0.118482 0.101 Uiso 1 1 calc R U . . .
H10B H 0.796350 0.739772 0.088234 0.101 Uiso 1 1 calc R U . . .
H10C H 0.693017 0.618262 0.044244 0.101 Uiso 1 1 calc R U . . .
C56 C 0.5350(2) 0.0032(2) 0.27162(14) 0.0597(6) Uani 1 1 d . . . . .
H56 H 0.514602 -0.057320 0.291335 0.072 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C46 Fe1 Fe1 147.34(4) . 2_666 ?
C45 Fe1 Fe1 49.05(4) 2_666 2_666 ?
C45 Fe1 Fe1 49.59(4) . 2_666 ?
C45 Fe1 C46 152.37(6) 2_666 . ?
C45 Fe1 C46 102.05(6) . . ?
C45 Fe1 C45 98.64(6) . 2_666 ?
C45 Fe1 C50 113.15(6) 2_666 . ?
C45 Fe1 C50 131.57(7) . . ?
C45 Fe1 C48 135.15(7) . . ?
C45 Fe1 C48 109.96(6) 2_666 . ?
C45 Fe1 C47 149.10(6) 2_666 . ?
C45 Fe1 C47 103.30(6) . . ?
C45 Fe1 C49 168.14(6) . . ?
C45 Fe1 C49 93.05(6) 2_666 . ?
C50 Fe1 Fe1 144.07(5) . 2_666 ?
C50 Fe1 C46 39.33(6) . . ?
C48 Fe1 Fe1 143.56(5) . 2_666 ?
C48 Fe1 C46 66.33(6) . . ?
C48 Fe1 C50 66.75(7) . . ?
C48 Fe1 C47 39.78(6) . . ?
C48 Fe1 C49 39.91(7) . . ?
C47 Fe1 Fe1 146.79(4) . 2_666 ?
C47 Fe1 C46 39.32(6) . . ?
C47 Fe1 C50 66.40(6) . . ?
C49 Fe1 Fe1 142.06(5) . 2_666 ?
C49 Fe1 C46 66.24(6) . . ?
C49 Fe1 C50 39.69(7) . . ?
C49 Fe1 C47 66.69(6) . . ?
C45 O2 B1 139.34(12) . . ?
C11 O1 C1 114.79(11) . . ?
C12 N2 C33 115.06(11) . . ?
C12 N2 B1 124.01(12) . . ?
B1 N2 C33 120.69(12) . . ?
C21 N1 B1 114.35(11) . . ?
C2 N1 C21 117.66(11) . . ?
C2 N1 B1 127.63(11) . . ?
C13 C12 N2 122.21(13) . . ?
C13 C12 C11 118.74(13) . . ?
C11 C12 N2 118.92(13) . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.14(14) . . ?
C14 C13 H13 118.9 . . ?
C38 C33 N2 118.79(12) . . ?
C38 C33 C34 121.93(13) . . ?
C34 C33 N2 119.25(13) . . ?
C21 C22 C30 123.17(13) . . ?
C23 C22 C21 118.39(14) . . ?
C23 C22 C30 118.41(14) . . ?
Fe1 C46 H46 126.2 . . ?
C50 C46 Fe1 69.84(9) . . ?
C50 C46 H46 125.8 . . ?
C47 C46 Fe1 69.77(8) . . ?
C47 C46 H46 125.8 . . ?
C47 C46 C50 108.38(14) . . ?
C33 C38 C39 122.22(13) . . ?
C37 C38 C33 117.83(14) . . ?
C37 C38 C39 119.95(14) . . ?
C12 C11 O1 117.99(13) . . ?
C16 C11 O1 121.29(14) . . ?
C16 C11 C12 120.53(14) . . ?
Fe1 C45 Fe1 81.36(6) . 2_666 ?
O2 C45 Fe1 144.32(11) . . ?
O2 C45 Fe1 134.32(10) . 2_666 ?
Fe1 C50 H50 124.9 . . ?
C46 C50 Fe1 70.82(8) . . ?
C46 C50 H50 126.0 . . ?
C46 C50 C49 107.94(14) . . ?
C49 C50 Fe1 69.84(9) . . ?
C49 C50 H50 126.0 . . ?
C22 C21 N1 118.62(12) . . ?
C26 C21 N1 120.88(12) . . ?
C26 C21 C22 120.50(13) . . ?
Fe1 C48 H48 124.5 . . ?
C47 C48 Fe1 70.70(9) . . ?
C47 C48 H48 126.0 . . ?
C47 C48 C49 107.99(15) . . ?
C49 C48 Fe1 70.40(9) . . ?
C49 C48 H48 126.0 . . ?
C2 C1 O1 118.07(13) . . ?
C6 C1 O1 119.82(13) . . ?
C6 C1 C2 122.06(14) . . ?
C21 C26 C27 123.84(13) . . ?
C25 C26 C21 118.46(14) . . ?
C25 C26 C27 117.68(13) . . ?
C22 C30 H30 108.0 . . ?
C22 C30 C32 110.60(13) . . ?
C22 C30 C31 112.73(14) . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C31 C30 C32 109.47(14) . . ?
C1 C2 N1 120.65(13) . . ?
C1 C2 C3 116.73(13) . . ?
C3 C2 N1 122.61(13) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 120.99(15) . . ?
C36 C37 H37 119.5 . . ?
C13 C14 C17 119.63(15) . . ?
C15 C14 C13 117.29(14) . . ?
C15 C14 C17 123.03(14) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 C37 120.37(14) . . ?
C35 C36 H36 119.8 . . ?
C38 C39 H39 108.0 . . ?
C38 C39 C41 111.98(13) . . ?
C38 C39 C40 110.75(13) . . ?
C41 C39 H39 108.0 . . ?
C41 C39 C40 109.92(14) . . ?
C40 C39 H39 108.0 . . ?
C11 C16 H16 120.1 . . ?
C11 C16 C15 119.72(15) . . ?
C15 C16 H16 120.1 . . ?
C33 C34 C42 122.08(13) . . ?
C35 C34 C33 118.00(14) . . ?
C35 C34 C42 119.90(13) . . ?
C26 C27 H27 107.8 . . ?
C26 C27 C28 112.14(13) . . ?
C26 C27 C29 111.06(13) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 110.07(13) . . ?
C29 C27 H27 107.8 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.45(15) . . ?
C24 C25 H25 119.3 . . ?
Fe1 C47 H47 125.1 . . ?
C46 C47 Fe1 70.91(8) . . ?
C46 C47 C48 107.89(14) . . ?
C46 C47 H47 126.1 . . ?
C48 C47 Fe1 69.52(9) . . ?
C48 C47 H47 126.1 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.52(14) . . ?
C4 C3 H3 118.7 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.89(15) . . ?
C5 C6 H6 120.1 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.70(15) . . ?
C24 C23 H23 119.1 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
Fe1 C49 H49 125.3 . . ?
C50 C49 Fe1 70.47(9) . . ?
C50 C49 C48 107.80(14) . . ?
C50 C49 H49 126.1 . . ?
C48 C49 Fe1 69.69(9) . . ?
C48 C49 H49 126.1 . . ?
C34 C42 C44 111.84(13) . . ?
C34 C42 H42 107.8 . . ?
C34 C42 C43 109.97(13) . . ?
C44 C42 H42 107.8 . . ?
C44 C42 C43 111.55(13) . . ?
C43 C42 H42 107.8 . . ?
C36 C35 C34 120.81(14) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C14 C17 C20 108.14(14) . . ?
C19 C17 C14 110.99(13) . . ?
C19 C17 C20 108.68(16) . . ?
C18 C17 C14 111.70(15) . . ?
C18 C17 C20 108.52(15) . . ?
C18 C17 C19 108.73(16) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.46(14) . . ?
C16 C15 H15 119.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C3 C4 C7 119.65(15) . . ?
C5 C4 C3 118.29(14) . . ?
C5 C4 C7 122.05(15) . . ?
C6 C5 C4 120.48(15) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C7 C4 108.92(15) . . ?
C9 C7 C4 109.19(16) . . ?
C9 C7 C8 109.80(19) . . ?
C10 C7 C4 112.04(17) . . ?
C10 C7 C8 108.62(18) . . ?
C10 C7 C9 108.25(19) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.41(15) . . ?
C23 C24 H24 120.3 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 B1 N2 112.69(12) . . ?
O2 B1 N1 121.38(12) . . ?
N2 B1 N1 124.32(13) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53 119.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.7(2) . . ?
C56 C55 H55 120.1 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0(2) . . ?
C51 C52 H52 120.0 . . ?
C59 C58 H58 120.1 . . ?
C59 C58 C57 119.8(2) . . ?
C57 C58 H58 120.1 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C56 119.9(2) . . ?
C56 C51 H51 120.0 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C57 119.7(2) . 2_776 ?
C57 C59 H59 120.1 2_776 . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C58 C57 C59 120.4(2) . 2_776 ?
C58 C57 H57 119.8 . . ?
C59 C57 H57 119.8 2_776 . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C55 C56 C51 120.1(2) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
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 Fe1 2.3516(4) 2_666 ?
Fe1 C46 2.1048(15) . ?
Fe1 C45 1.8112(14) 2_666 ?
Fe1 C45 1.7965(14) . ?
Fe1 C50 2.0919(15) . ?
Fe1 C48 2.0743(15) . ?
Fe1 C47 2.0898(15) . ?
Fe1 C49 2.0837(15) . ?
O2 C45 1.3277(17) . ?
O2 B1 1.3960(18) . ?
O1 C11 1.3981(18) . ?
O1 C1 1.4004(17) . ?
N2 C12 1.4162(18) . ?
N2 C33 1.4491(18) . ?
N2 B1 1.4259(19) . ?
N1 C21 1.4606(17) . ?
N1 C2 1.4014(19) . ?
N1 B1 1.4904(18) . ?
C12 C13 1.390(2) . ?
C12 C11 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(2) . ?
C33 C38 1.403(2) . ?
C33 C34 1.405(2) . ?
C22 C21 1.416(2) . ?
C22 C30 1.520(2) . ?
C22 C23 1.393(2) . ?
C46 H46 0.9500 . ?
C46 C50 1.412(2) . ?
C46 C47 1.411(2) . ?
C38 C37 1.395(2) . ?
C38 C39 1.521(2) . ?
C11 C16 1.380(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.418(3) . ?
C21 C26 1.407(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.417(2) . ?
C48 C49 1.419(3) . ?
C1 C2 1.398(2) . ?
C1 C6 1.377(2) . ?
C26 C27 1.520(2) . ?
C26 C25 1.400(2) . ?
C30 H30 1.0000 . ?
C30 C32 1.534(2) . ?
C30 C31 1.532(2) . ?
C2 C3 1.401(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.386(2) . ?
C14 C17 1.537(2) . ?
C14 C15 1.395(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.382(2) . ?
C39 H39 1.0000 . ?
C39 C41 1.530(2) . ?
C39 C40 1.532(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(2) . ?
C34 C42 1.520(2) . ?
C34 C35 1.396(2) . ?
C27 H27 1.0000 . ?
C27 C28 1.524(2) . ?
C27 C29 1.533(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(2) . ?
C47 H47 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C42 1.530(2) . ?
C49 H49 0.9500 . ?
C42 H42 1.0000 . ?
C42 C43 1.536(2) . ?
C35 H35 0.9500 . ?
C17 C20 1.541(2) . ?
C17 C19 1.534(3) . ?
C17 C18 1.531(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C15 H15 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C4 C5 1.392(3) . ?
C4 C7 1.540(2) . ?
C5 H5 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 C8 1.533(3) . ?
C7 C9 1.532(3) . ?
C7 C10 1.530(3) . ?
C24 H24 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.374(3) . ?
C54 C55 1.381(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.370(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.368(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.372(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.366(3) . ?
C58 C57 1.368(4) . ?
C51 H51 0.9500 . ?
C51 C56 1.381(3) . ?
C59 H59 0.9500 . ?
C59 C57 1.379(4) 2_776 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C57 H57 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C56 H56 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Fe1 C45 O2 179.6(2) 2_666 . . . ?
Fe1 C46 C50 C49 60.26(11) . . . . ?
Fe1 C46 C47 C48 -59.95(10) . . . . ?
Fe1 C50 C49 C48 59.96(11) . . . . ?
Fe1 C48 C47 C46 60.83(10) . . . . ?
Fe1 C48 C49 C50 -60.45(11) . . . . ?
O1 C11 C16 C15 173.32(14) . . . . ?
O1 C1 C2 N1 -0.3(2) . . . . ?
O1 C1 C2 C3 179.17(12) . . . . ?
O1 C1 C6 C5 -178.53(15) . . . . ?
N2 C12 C13 C14 -178.22(13) . . . . ?
N2 C12 C11 O1 4.39(19) . . . . ?
N2 C12 C11 C16 179.51(13) . . . . ?
N2 C33 C38 C37 -178.95(12) . . . . ?
N2 C33 C38 C39 1.3(2) . . . . ?
N2 C33 C34 C42 -1.2(2) . . . . ?
N2 C33 C34 C35 -179.72(12) . . . . ?
N1 C21 C26 C27 4.9(2) . . . . ?
N1 C21 C26 C25 -176.69(13) . . . . ?
N1 C2 C3 C4 178.13(14) . . . . ?
C12 N2 C33 C38 -103.07(14) . . . . ?
C12 N2 C33 C34 75.16(16) . . . . ?
C12 N2 B1 O2 -161.79(12) . . . . ?
C12 N2 B1 N1 32.6(2) . . . . ?
C12 C13 C14 C17 176.90(14) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C12 C11 C16 C15 -1.6(2) . . . . ?
C13 C12 C11 O1 -171.56(12) . . . . ?
C13 C12 C11 C16 3.6(2) . . . . ?
C13 C14 C17 C20 -70.79(19) . . . . ?
C13 C14 C17 C19 48.3(2) . . . . ?
C13 C14 C17 C18 169.87(16) . . . . ?
C13 C14 C15 C16 2.7(2) . . . . ?
C33 N2 C12 C13 35.93(18) . . . . ?
C33 N2 C12 C11 -139.87(13) . . . . ?
C33 N2 B1 O2 12.22(18) . . . . ?
C33 N2 B1 N1 -153.44(13) . . . . ?
C33 C38 C37 C36 -2.0(2) . . . . ?
C33 C38 C39 C41 124.04(15) . . . . ?
C33 C38 C39 C40 -112.88(16) . . . . ?
C33 C34 C42 C44 127.74(15) . . . . ?
C33 C34 C42 C43 -107.74(16) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C22 C21 C26 C27 -175.39(14) . . . . ?
C22 C21 C26 C25 3.0(2) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C46 Fe1 C45 Fe1 -161.59(5) . . . 2_666 ?
C46 Fe1 C45 O2 18.02(19) . . . . ?
C46 C50 C49 Fe1 -60.88(10) . . . . ?
C46 C50 C49 C48 -0.92(17) . . . . ?
C38 C33 C34 C42 176.95(13) . . . . ?
C38 C33 C34 C35 -1.6(2) . . . . ?
C38 C37 C36 C35 -0.1(2) . . . . ?
C11 O1 C1 C2 80.61(16) . . . . ?
C11 O1 C1 C6 -101.91(16) . . . . ?
C11 C12 C13 C14 -2.4(2) . . . . ?
C11 C16 C15 C14 -1.6(3) . . . . ?
C45 Fe1 C45 Fe1 0.000(0) 2_666 . . 2_666 ?
C45 Fe1 C45 O2 179.6(2) 2_666 . . . ?
C45 O2 B1 N2 115.70(17) . . . . ?
C45 O2 B1 N1 -78.2(2) . . . . ?
C50 Fe1 C45 Fe1 -131.79(7) . . . 2_666 ?
C50 Fe1 C45 O2 47.8(2) . . . . ?
C50 C46 C47 Fe1 59.37(11) . . . . ?
C50 C46 C47 C48 -0.58(17) . . . . ?
C21 N1 C2 C1 -152.57(13) . . . . ?
C21 N1 C2 C3 27.98(19) . . . . ?
C21 N1 B1 O2 -75.42(16) . . . . ?
C21 N1 B1 N2 89.04(16) . . . . ?
C21 C22 C30 C32 -103.68(17) . . . . ?
C21 C22 C30 C31 133.39(15) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C21 C26 C27 C28 -130.09(15) . . . . ?
C21 C26 C27 C29 106.29(17) . . . . ?
C21 C26 C25 C24 -0.6(2) . . . . ?
C48 Fe1 C45 Fe1 129.97(8) . . . 2_666 ?
C48 Fe1 C45 O2 -50.4(2) . . . . ?
C1 O1 C11 C12 -110.01(14) . . . . ?
C1 O1 C11 C16 74.91(17) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C26 C25 C24 C23 -1.8(3) . . . . ?
C30 C22 C21 N1 -5.2(2) . . . . ?
C30 C22 C21 C26 175.14(13) . . . . ?
C30 C22 C23 C24 -177.69(15) . . . . ?
C2 N1 C21 C22 72.74(16) . . . . ?
C2 N1 C21 C26 -107.58(15) . . . . ?
C2 N1 B1 O2 111.71(16) . . . . ?
C2 N1 B1 N2 -83.83(18) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C4 C7 -179.59(15) . . . . ?
C37 C38 C39 C41 -55.71(19) . . . . ?
C37 C38 C39 C40 67.37(18) . . . . ?
C37 C36 C35 C34 1.5(2) . . . . ?
C39 C38 C37 C36 177.76(14) . . . . ?
C34 C33 C38 C37 2.9(2) . . . . ?
C34 C33 C38 C39 -176.88(13) . . . . ?
C27 C26 C25 C24 177.85(15) . . . . ?
C25 C26 C27 C28 51.52(19) . . . . ?
C25 C26 C27 C29 -72.10(18) . . . . ?
C47 Fe1 C45 Fe1 158.09(6) . . . 2_666 ?
C47 Fe1 C45 O2 -22.30(19) . . . . ?
C47 C46 C50 Fe1 -59.33(10) . . . . ?
C47 C46 C50 C49 0.93(17) . . . . ?
C47 C48 C49 Fe1 61.02(10) . . . . ?
C47 C48 C49 C50 0.57(17) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C3 C4 C7 C8 57.7(2) . . . . ?
C3 C4 C7 C9 -62.2(2) . . . . ?
C3 C4 C7 C10 177.89(18) . . . . ?
C6 C1 C2 N1 -177.74(14) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
C23 C22 C21 N1 176.77(13) . . . . ?
C23 C22 C21 C26 -2.9(2) . . . . ?
C23 C22 C30 C32 74.38(19) . . . . ?
C23 C22 C30 C31 -48.55(19) . . . . ?
C49 Fe1 C45 Fe1 -170.4(3) . . . 2_666 ?
C49 Fe1 C45 O2 9.2(5) . . . . ?
C49 C48 C47 Fe1 -60.83(11) . . . . ?
C49 C48 C47 C46 0.00(17) . . . . ?
C42 C34 C35 C36 -179.23(13) . . . . ?
C35 C34 C42 C44 -53.79(18) . . . . ?
C35 C34 C42 C43 70.73(18) . . . . ?
C17 C14 C15 C16 -174.80(15) . . . . ?
C15 C14 C17 C20 106.61(19) . . . . ?
C15 C14 C17 C19 -134.26(17) . . . . ?
C15 C14 C17 C18 -12.7(2) . . . . ?
C5 C4 C7 C8 -122.2(2) . . . . ?
C5 C4 C7 C9 117.9(2) . . . . ?
C5 C4 C7 C10 -2.0(3) . . . . ?
C7 C4 C5 C6 -179.75(17) . . . . ?
B1 O2 C45 Fe1 20.3(3) . . . . ?
B1 O2 C45 Fe1 -160.22(14) . . . 2_666 ?
B1 N2 C12 C13 -149.76(14) . . . . ?
B1 N2 C12 C11 34.44(19) . . . . ?
B1 N2 C33 C38 82.41(17) . . . . ?
B1 N2 C33 C34 -99.36(15) . . . . ?
B1 N1 C21 C22 -100.89(15) . . . . ?
B1 N1 C21 C26 78.80(16) . . . . ?
B1 N1 C2 C1 20.1(2) . . . . ?
B1 N1 C2 C3 -159.36(14) . . . . ?
C54 C53 C52 C51 -1.2(3) . . . . ?
C54 C55 C56 C51 -0.4(4) . . . . ?
C53 C54 C55 C56 0.6(3) . . . . ?
C53 C52 C51 C56 1.4(4) . . . . ?
C55 C54 C53 C52 0.1(3) . . . . ?
C52 C51 C56 C55 -0.7(4) . . . . ?
C59 C58 C57 C59 0.2(4) . . . 2_776 ?
C57 C58 C59 C57 -0.2(4) . . . 2_776 ?
