#------------------------------------------------------------------------------
#$Date: 2021-04-24 00:28:36 +0300 (Sat, 24 Apr 2021) $
#$Revision: 264483 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518619.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_4518619
loop_
_publ_author_name
'Doll, Julianna S.'
'Eichelmann, Robert'
'Hertwig, Leif E.'
'Bender, Thilo'
'Kohler, Vincenz J.'
'Bill, Eckhard'
'Wadepohl, Hubert'
'Roşca, Dragoş-Adrian'
_publ_section_title
;
 Iron-Catalyzed Trimerization of Terminal Alkynes Enabled by
 Pyrimidinediimine Ligands: A Regioselective Method for the Synthesis of
 1,3,5-Substituted Arenes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5593
_journal_page_last               5600
_journal_paper_doi               10.1021/acscatal.1c00978
_journal_year                    2021
_chemical_formula_moiety         'C42 H56 Fe N4, C6 H6'
_chemical_formula_sum            'C48 H62 Fe N4'
_chemical_formula_weight         750.86
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_block_code                ro_dr31
_audit_creation_date             2020-09-22
_audit_creation_method
;
encif (version 1.117)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.07.31 svn.rc2a7746 for OlexSys, GUI svn.r6145)
;
_audit_update_record
'22.09.2020 11:29:01 CEST UTC+02:00  encif 1.117'
_cell_angle_alpha                90
_cell_angle_beta                 93.3137(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8259(3)
_cell_length_b                   10.7782(2)
_cell_length_c                   27.1348(5)
_cell_measurement_reflns_used    14488
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      33.0110
_cell_measurement_theta_min      2.5310
_cell_volume                     4036.82(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_publication_material
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999-2008)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      2.00  68.00   0.50   20.00    --   31.15 -99.00 150.00  132
  2  ω     -2.00  24.00   0.50   20.00    --   31.15  82.00-116.03   52
  3  ω    -41.00  57.00   0.50   20.00    --   31.15 -38.00   0.00  196
  4  ω    -20.00  73.00   0.50   20.00    --   31.15 -99.00-120.00  186
  5  ω     11.00  38.00   0.50   20.00    --   31.15  57.00 -30.00   54
  6  ω     46.00 100.00   0.50   20.00    --   31.15  57.00 -30.00  108
  7  ω     11.00  87.00   0.50   20.00    --   31.15  57.00 -90.00  152
  8  ω     34.00  73.00   0.50   20.00    --   31.15 -99.00   0.00   78
  9  ω      2.00  41.00   0.50   20.00    --   31.15  77.00   0.00   78
 10  ω     60.00  98.00   0.50   20.00    --   31.15  77.00   0.00   76
 11  ω      3.00  97.00   0.50   20.00    --   31.15  77.00  60.00  188
 12  ω    -38.00   9.00   0.50   20.00    --   31.15 -38.00  90.00   94
 13  ω     30.00  57.00   0.50   20.00    --   31.15 -38.00  90.00   54
 14  ω      1.00  93.00   0.50   20.00    --   31.15  77.00 150.00  184
 15  ω    -41.00  52.00   0.50   20.00    --   31.15 -38.00 -90.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0385081000
_diffrn_orient_matrix_UB_12      -0.0378235000
_diffrn_orient_matrix_UB_13      -0.0074846000
_diffrn_orient_matrix_UB_21      0.0276582000
_diffrn_orient_matrix_UB_22      0.0156912000
_diffrn_orient_matrix_UB_23      0.0219442000
_diffrn_orient_matrix_UB_31      -0.0197905000
_diffrn_orient_matrix_UB_32      -0.0515367000
_diffrn_orient_matrix_UB_33      0.0121664000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            100919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.186
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.235
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         16104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0481P)²+1.7978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10448
_reflns_number_total             16104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c00978_si_004.cif
_cod_data_source_block           ro_dr31
_cod_original_cell_volume        4036.81(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518619
_audit_block_refno               3635
_audit_block_usercomment         'DAR-RE-45, irregular, black'
_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   0.960
_shelx_estimated_absorpt_t_min   0.960
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_shelxl_version_number           2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C23(H23), C30(H30), C35(H35), C37(H37), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,
 H41B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C17(H17), C91(H91), C92(H92), C93(H93),
 C94(H94), C95(H95), C96(H96)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.892
_cell_oxdiff_measurement_reflns_used 14488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.79220(2) 0.70785(2) 0.33405(2) 0.01420(6) Uani 1 1 d . . . . .
N1 N 0.90143(10) 0.71931(13) 0.37994(5) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.57212(11) 0.68525(14) 0.30908(5) 0.0200(3) Uani 1 1 d . . . . .
N3 N 0.72403(10) 0.71158(13) 0.39174(5) 0.0151(2) Uani 1 1 d . . . . .
N4 N 0.75066(10) 0.74085(14) 0.48051(5) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.65547(12) 0.74330(16) 0.48554(6) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.78266(12) 0.72548(15) 0.43508(6) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.88282(12) 0.72732(16) 0.42763(6) 0.0178(3) Uani 1 1 d . . . . .
C4 C 0.95690(13) 0.7368(2) 0.46999(7) 0.0289(4) Uani 1 1 d . . . . .
H4A H 0.951843 0.664319 0.491494 0.043 Uiso 1 1 calc R U . . .
H4B H 0.945467 0.812442 0.488835 0.043 Uiso 1 1 calc R U . . .
H4C H 1.021841 0.739849 0.457356 0.043 Uiso 1 1 calc R U . . .
C5 C 0.99983(12) 0.72923(16) 0.36553(6) 0.0179(3) Uani 1 1 d . . . . .
C6 C 1.05036(12) 0.62034(17) 0.35470(6) 0.0206(3) Uani 1 1 d . . . . .
C7 C 1.00591(14) 0.49366(17) 0.36183(7) 0.0240(4) Uani 1 1 d . . . . .
H7 H 0.933942 0.504167 0.360380 0.029 Uiso 1 1 calc R U . . .
C8 C 1.03009(18) 0.4022(2) 0.32124(9) 0.0386(5) Uani 1 1 d . . . . .
H8A H 1.016842 0.440979 0.288884 0.058 Uiso 1 1 calc R U . . .
H8B H 0.990172 0.327580 0.323670 0.058 Uiso 1 1 calc R U . . .
H8C H 1.098737 0.379526 0.325165 0.058 Uiso 1 1 calc R U . . .
C9 C 1.03660(17) 0.4398(2) 0.41229(8) 0.0380(5) Uani 1 1 d . . . . .
H9A H 1.106936 0.427409 0.414617 0.057 Uiso 1 1 calc R U . . .
H9B H 1.004069 0.360043 0.416517 0.057 Uiso 1 1 calc R U . . .
H9C H 1.018519 0.497330 0.438169 0.057 Uiso 1 1 calc R U . . .
C10 C 1.14320(14) 0.63185(19) 0.33792(7) 0.0274(4) Uani 1 1 d . . . . .
H10 H 1.178634 0.559289 0.330578 0.033 Uiso 1 1 calc R U . . .
C11 C 1.18476(14) 0.7473(2) 0.33174(8) 0.0298(4) Uani 1 1 d . . . . .
H11 H 1.248168 0.753411 0.320213 0.036 Uiso 1 1 calc R U . . .
C12 C 1.13402(13) 0.85357(19) 0.34235(7) 0.0266(4) Uani 1 1 d . . . . .
H12 H 1.163066 0.932359 0.337932 0.032 Uiso 1 1 calc R U . . .
C13 C 1.04085(13) 0.84716(17) 0.35945(6) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.98749(14) 0.96593(17) 0.37063(7) 0.0245(4) Uani 1 1 d . . . . .
H14 H 0.918882 0.943831 0.376564 0.029 Uiso 1 1 calc R U . . .
C15 C 0.98627(16) 1.05742(18) 0.32761(8) 0.0338(5) Uani 1 1 d . . . . .
H15A H 1.051263 1.092161 0.324947 0.051 Uiso 1 1 calc R U . . .
H15B H 0.940468 1.124545 0.333371 0.051 Uiso 1 1 calc R U . . .
H15C H 0.966298 1.014238 0.296903 0.051 Uiso 1 1 calc R U . . .
C16 C 1.03136(18) 1.0298(2) 0.41721(9) 0.0417(5) Uani 1 1 d . . . . .
H16A H 1.032500 0.971477 0.444948 0.063 Uiso 1 1 calc R U . . .
H16B H 0.992035 1.102194 0.424817 0.063 Uiso 1 1 calc R U . . .
H16C H 1.097595 1.056493 0.411630 0.063 Uiso 1 1 calc R U . . .
C17 C 0.59096(12) 0.72642(16) 0.44410(6) 0.0193(3) Uani 1 1 d . . . . .
H17 H 0.523142 0.725925 0.448065 0.023 Uiso 1 1 calc R U . . .
C18 C 0.62515(12) 0.71056(15) 0.39771(6) 0.0169(3) Uani 1 1 d . . . . .
C19 C 0.55428(12) 0.69373(16) 0.35477(6) 0.0187(3) Uani 1 1 d . . . . .
C20 C 0.44832(13) 0.68542(18) 0.36549(7) 0.0255(4) Uani 1 1 d . . . . .
H20A H 0.439195 0.618682 0.389304 0.038 Uiso 1 1 calc R U . . .
H20B H 0.409785 0.667851 0.334837 0.038 Uiso 1 1 calc R U . . .
H20C H 0.427343 0.764358 0.379275 0.038 Uiso 1 1 calc R U . . .
C21 C 0.66680(12) 0.69650(16) 0.29239(6) 0.0171(3) Uani 1 1 d . . . . .
C22 C 0.72104(13) 0.58587(15) 0.28455(6) 0.0184(3) Uani 1 1 d . . . . .
C23 C 0.67488(14) 0.45901(16) 0.29037(7) 0.0239(4) Uani 1 1 d . . . . .
H23 H 0.630466 0.464127 0.318108 0.029 Uiso 1 1 calc R U . . .
C24 C 0.61397(15) 0.42811(19) 0.24339(8) 0.0323(4) Uani 1 1 d . . . . .
H24A H 0.566294 0.494066 0.236537 0.048 Uiso 1 1 calc R U . . .
H24B H 0.580297 0.349181 0.247701 0.048 Uiso 1 1 calc R U . . .
H24C H 0.656153 0.421188 0.215710 0.048 Uiso 1 1 calc R U . . .
C25 C 0.74799(17) 0.35598(18) 0.30235(8) 0.0337(5) Uani 1 1 d . . . . .
H25A H 0.785679 0.340131 0.273510 0.051 Uiso 1 1 calc R U . . .
H25B H 0.713615 0.280216 0.310988 0.051 Uiso 1 1 calc R U . . .
H25C H 0.791683 0.381329 0.330266 0.051 Uiso 1 1 calc R U . . .
C26 C 0.81797(13) 0.59890(16) 0.27164(6) 0.0194(3) Uani 1 1 d . . . . .
H26 H 0.8581(15) 0.528(2) 0.2687(7) 0.023 Uiso 1 1 d . U . . .
C27 C 0.85964(13) 0.71719(16) 0.26640(6) 0.0185(3) Uani 1 1 d . . . . .
H27 H 0.9296(15) 0.7241(19) 0.2613(8) 0.022 Uiso 1 1 d . U . . .
C28 C 0.80454(13) 0.82529(16) 0.27329(6) 0.0184(3) Uani 1 1 d . . . . .
H28 H 0.8342(15) 0.9055(19) 0.2708(7) 0.022 Uiso 1 1 d . U . . .
C29 C 0.70721(12) 0.81748(15) 0.28650(6) 0.0171(3) Uani 1 1 d . . . . .
C30 C 0.65191(13) 0.93561(16) 0.29672(6) 0.0202(3) Uani 1 1 d . . . . .
H30 H 0.585977 0.911380 0.306646 0.024 Uiso 1 1 calc R U . . .
C31 C 0.63928(16) 1.01452(19) 0.24986(7) 0.0304(4) Uani 1 1 d . . . . .
H31A H 0.702970 1.041101 0.239763 0.046 Uiso 1 1 calc R U . . .
H31B H 0.599909 1.087637 0.256434 0.046 Uiso 1 1 calc R U . . .
H31C H 0.606883 0.965323 0.223393 0.046 Uiso 1 1 calc R U . . .
C32 C 0.70065(14) 1.01127(17) 0.33892(7) 0.0258(4) Uani 1 1 d . . . . .
H32A H 0.706087 0.960507 0.368917 0.039 Uiso 1 1 calc R U . . .
H32B H 0.661649 1.085120 0.344863 0.039 Uiso 1 1 calc R U . . .
H32C H 0.765427 1.036636 0.330011 0.039 Uiso 1 1 calc R U . . .
C33 C 0.62339(12) 0.76645(17) 0.53741(6) 0.0200(3) Uani 1 1 d . . . . .
C34 C 0.51319(14) 0.7706(2) 0.54056(7) 0.0321(5) Uani 1 1 d . . . . .
H34A H 0.484748 0.690668 0.529006 0.038 Uiso 1 1 calc R U . . .
H34B H 0.485800 0.837177 0.518853 0.038 Uiso 1 1 calc R U . . .
C35 C 0.48695(15) 0.7948(2) 0.59415(8) 0.0374(5) Uani 1 1 d . . . . .
H35 H 0.414892 0.796658 0.595780 0.045 Uiso 1 1 calc R U . . .
C36 C 0.5289(2) 0.6935(2) 0.62786(9) 0.0473(6) Uani 1 1 d . . . . .
H36A H 0.501865 0.612108 0.617266 0.057 Uiso 1 1 calc R U . . .
H36B H 0.511128 0.709048 0.662142 0.057 Uiso 1 1 calc R U . . .
C37 C 0.63924(19) 0.6915(2) 0.62587(8) 0.0449(6) Uani 1 1 d . . . . .
H37 H 0.666721 0.624926 0.648201 0.054 Uiso 1 1 calc R U . . .
C38 C 0.66463(17) 0.6640(2) 0.57225(7) 0.0359(5) Uani 1 1 d . . . . .
H38A H 0.735872 0.659771 0.570445 0.043 Uiso 1 1 calc R U . . .
H38B H 0.637176 0.582662 0.561778 0.043 Uiso 1 1 calc R U . . .
C39 C 0.66533(14) 0.8925(2) 0.55545(7) 0.0282(4) Uani 1 1 d . . . . .
H39A H 0.736675 0.891660 0.553808 0.034 Uiso 1 1 calc R U . . .
H39B H 0.639119 0.959539 0.533617 0.034 Uiso 1 1 calc R U . . .
C40 C 0.63894(15) 0.9180(2) 0.60889(7) 0.0337(5) Uani 1 1 d . . . . .
H40 H 0.666651 0.999635 0.620044 0.040 Uiso 1 1 calc R U . . .
C41 C 0.52962(15) 0.9212(2) 0.61087(8) 0.0355(5) Uani 1 1 d . . . . .
H41A H 0.502582 0.987669 0.588988 0.043 Uiso 1 1 calc R U . . .
H41B H 0.511937 0.939285 0.644967 0.043 Uiso 1 1 calc R U . . .
C42 C 0.68079(17) 0.8155(3) 0.64211(8) 0.0439(6) Uani 1 1 d . . . . .
H42A H 0.752166 0.813873 0.640663 0.053 Uiso 1 1 calc R U . . .
H42B H 0.665310 0.832004 0.676672 0.053 Uiso 1 1 calc R U . . .
C91 C 0.78438(18) 0.3650(2) 0.44637(9) 0.0423(5) Uani 1 1 d . . . . .
H91 H 0.790888 0.421372 0.419868 0.051 Uiso 1 1 calc R U . . .
C92 C 0.76848(19) 0.4092(2) 0.49288(9) 0.0419(6) Uani 1 1 d . . . . .
H92 H 0.764688 0.495974 0.498522 0.050 Uiso 1 1 calc R U . . .
C93 C 0.75807(17) 0.3270(2) 0.53122(9) 0.0379(5) Uani 1 1 d . . . . .
H93 H 0.746601 0.357400 0.563229 0.045 Uiso 1 1 calc R U . . .
C94 C 0.76423(17) 0.2019(2) 0.52327(9) 0.0390(5) Uani 1 1 d . . . . .
H94 H 0.756969 0.145618 0.549761 0.047 Uiso 1 1 calc R U . . .
C95 C 0.78097(18) 0.1573(2) 0.47688(9) 0.0425(5) Uani 1 1 d . . . . .
H95 H 0.785681 0.070513 0.471491 0.051 Uiso 1 1 calc R U . . .
C96 C 0.79088(18) 0.2389(2) 0.43823(9) 0.0421(5) Uani 1 1 d . . . . .
H96 H 0.802109 0.208435 0.406218 0.051 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 0.0033 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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 2 24 0.0576
14 3 24 0.0941
14 5 -25 0.0687
3 14 -11 0.0857
7 12 -21 0.0816
-14 -3 -24 0.0941
-19 -2 9 0.0763
15 8 12 0.0984
14 -9 -15 0.0532
-8 -12 19 0.0699
-1 -13 -19 0.0863
4 -15 1 0.0816
4 -7 -34 0.0830
-4 6 35 0.1033
1 -15 -11 0.0776
8 -8 -29 0.0670
-4 13 18 0.1100
-11 12 7 0.0870
5 -6 33 0.0897
-9 12 -13 0.0887
18 4 -12 0.0808
-15 -8 -12 0.0984
12 -6 -28 0.0516
18 -2 11 0.0794
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
N1 Fe C21 173.25(6) . . ?
N1 Fe C22 142.06(6) . . ?
N1 Fe C26 113.38(6) . . ?
N1 Fe C27 101.08(6) . . ?
N1 Fe C28 112.21(6) . . ?
N1 Fe C29 140.54(6) . . ?
N3 Fe N1 82.57(6) . . ?
N3 Fe C21 90.68(6) . . ?
N3 Fe C22 108.07(6) . . ?
N3 Fe C26 143.09(6) . . ?
N3 Fe C27 174.42(6) . . ?
N3 Fe C28 135.46(6) . . ?
N3 Fe C29 102.36(6) . . ?
C21 Fe C22 40.78(7) . . ?
C21 Fe C26 72.29(7) . . ?
C21 Fe C27 85.64(7) . . ?
C21 Fe C28 72.66(7) . . ?
C21 Fe C29 41.01(7) . . ?
C22 Fe C26 39.34(7) . . ?
C22 Fe C27 71.66(7) . . ?
C22 Fe C28 86.03(7) . . ?
C26 Fe C27 39.06(7) . . ?
C28 Fe C26 71.27(7) . . ?
C28 Fe C27 39.22(7) . . ?
C29 Fe C22 74.22(7) . . ?
C29 Fe C26 86.18(7) . . ?
C29 Fe C27 72.13(7) . . ?
C29 Fe C28 39.77(7) . . ?
C3 N1 Fe 116.57(11) . . ?
C3 N1 C5 119.69(14) . . ?
C5 N1 Fe 123.56(10) . . ?
C19 N2 C21 122.47(15) . . ?
C2 N3 Fe 114.20(10) . . ?
C18 N3 Fe 130.15(11) . . ?
C18 N3 C2 115.51(13) . . ?
C1 N4 C2 118.44(15) . . ?
N4 C1 C17 120.05(15) . . ?
N4 C1 C33 116.17(15) . . ?
C17 C1 C33 123.78(15) . . ?
N3 C2 C3 114.04(13) . . ?
N4 C2 N3 125.42(14) . . ?
N4 C2 C3 120.49(15) . . ?
N1 C3 C2 112.53(14) . . ?
N1 C3 C4 125.87(15) . . ?
C2 C3 C4 121.60(14) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 118.90(15) . . ?
C13 C5 N1 119.52(15) . . ?
C13 C5 C6 121.45(15) . . ?
C5 C6 C7 121.06(15) . . ?
C10 C6 C5 118.22(17) . . ?
C10 C6 C7 120.72(16) . . ?
C6 C7 H7 107.6 . . ?
C6 C7 C8 112.45(16) . . ?
C6 C7 C9 111.36(17) . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C9 C7 C8 109.90(17) . . ?
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 . . ?
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 . . ?
C6 C10 H10 119.4 . . ?
C11 C10 C6 121.10(18) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.02(17) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.16(18) . . ?
C13 C12 H12 119.4 . . ?
C5 C13 C14 122.37(15) . . ?
C12 C13 C5 118.05(17) . . ?
C12 C13 C14 119.58(16) . . ?
C13 C14 H14 107.9 . . ?
C13 C14 C15 112.08(16) . . ?
C13 C14 C16 111.71(16) . . ?
C15 C14 H14 107.9 . . ?
C15 C14 C16 109.06(17) . . ?
C16 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17 119.7 . . ?
C18 C17 C1 120.69(15) . . ?
C18 C17 H17 119.7 . . ?
N3 C18 C19 121.21(14) . . ?
C17 C18 N3 119.84(15) . . ?
C17 C18 C19 118.94(14) . . ?
N2 C19 C18 127.66(15) . . ?
N2 C19 C20 115.12(15) . . ?
C18 C19 C20 117.22(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 Fe 127.36(11) . . ?
N2 C21 C22 118.60(15) . . ?
N2 C21 C29 119.22(15) . . ?
C22 C21 Fe 72.13(10) . . ?
C22 C21 C29 122.09(15) . . ?
C29 C21 Fe 71.28(9) . . ?
C21 C22 Fe 67.09(9) . . ?
C21 C22 C23 120.46(15) . . ?
C23 C22 Fe 133.25(12) . . ?
C26 C22 Fe 71.20(10) . . ?
C26 C22 C21 117.85(15) . . ?
C26 C22 C23 121.68(15) . . ?
C22 C23 H23 107.9 . . ?
C22 C23 C24 108.95(15) . . ?
C22 C23 C25 113.58(16) . . ?
C24 C23 H23 107.9 . . ?
C24 C23 C25 110.30(16) . . ?
C25 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Fe C26 H26 129.9(12) . . ?
C22 C26 Fe 69.46(9) . . ?
C22 C26 H26 120.5(12) . . ?
C27 C26 Fe 70.50(9) . . ?
C27 C26 C22 120.96(16) . . ?
C27 C26 H26 118.3(12) . . ?
Fe C27 H27 127.7(12) . . ?
C26 C27 Fe 70.44(9) . . ?
C26 C27 H27 119.5(12) . . ?
C26 C27 C28 120.45(16) . . ?
C28 C27 Fe 69.80(9) . . ?
C28 C27 H27 119.8(12) . . ?
Fe C28 H28 130.9(12) . . ?
C27 C28 Fe 70.98(9) . . ?
C27 C28 H28 119.8(12) . . ?
C27 C28 C29 120.89(16) . . ?
C29 C28 Fe 69.06(9) . . ?
C29 C28 H28 119.2(12) . . ?
C21 C29 Fe 67.71(9) . . ?
C21 C29 C30 122.65(15) . . ?
C28 C29 Fe 71.17(10) . . ?
C28 C29 C21 117.74(15) . . ?
C28 C29 C30 119.51(15) . . ?
C30 C29 Fe 129.77(12) . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C31 110.39(14) . . ?
C29 C30 C32 112.26(14) . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C32 C30 C31 110.46(15) . . ?
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 . . ?
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 . . ?
C1 C33 C34 113.62(15) . . ?
C1 C33 C38 109.43(14) . . ?
C1 C33 C39 108.25(14) . . ?
C34 C33 C38 108.69(16) . . ?
C34 C33 C39 108.25(15) . . ?
C38 C33 C39 108.48(17) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C33 C34 C35 110.28(16) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35 109.5 . . ?
C34 C35 C41 108.69(18) . . ?
C36 C35 C34 110.12(18) . . ?
C36 C35 H35 109.5 . . ?
C36 C35 C41 109.36(19) . . ?
C41 C35 H35 109.5 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C35 C36 C37 109.64(18) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C36 C37 H37 109.5 . . ?
C36 C37 C38 108.5(2) . . ?
C38 C37 H37 109.5 . . ?
C42 C37 C36 109.9(2) . . ?
C42 C37 H37 109.5 . . ?
C42 C37 C38 109.97(19) . . ?
C33 C38 C37 110.09(17) . . ?
C33 C38 H38A 109.6 . . ?
C33 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
C33 C39 H39A 109.6 . . ?
C33 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 C33 110.48(16) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C39 C40 H40 109.5 . . ?
C41 C40 C39 109.16(17) . . ?
C41 C40 H40 109.5 . . ?
C41 C40 C42 110.01(19) . . ?
C42 C40 C39 109.04(17) . . ?
C42 C40 H40 109.5 . . ?
C35 C41 H41A 109.8 . . ?
C35 C41 H41B 109.8 . . ?
C40 C41 C35 109.55(17) . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C37 C42 C40 110.17(19) . . ?
C37 C42 H42A 109.6 . . ?
C37 C42 H42B 109.6 . . ?
C40 C42 H42A 109.6 . . ?
C40 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C92 C91 H91 119.9 . . ?
C92 C91 C96 120.1(2) . . ?
C96 C91 H91 119.9 . . ?
C91 C92 H92 120.1 . . ?
C91 C92 C93 119.8(2) . . ?
C93 C92 H92 120.1 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.2(2) . . ?
C94 C93 H93 119.9 . . ?
C93 C94 H94 119.9 . . ?
C93 C94 C95 120.1(2) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(2) . . ?
C96 C95 H95 120.0 . . ?
C91 C96 C95 119.7(2) . . ?
C91 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
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
Fe N1 1.9049(14) . ?
Fe N3 1.8737(13) . ?
Fe C21 2.0180(16) . ?
Fe C22 2.0851(17) . ?
Fe C26 2.1080(17) . ?
Fe C27 2.1088(16) . ?
Fe C28 2.0933(17) . ?
Fe C29 2.0656(16) . ?
N1 C3 1.337(2) . ?
N1 C5 1.441(2) . ?
N2 C19 1.281(2) . ?
N2 C21 1.415(2) . ?
N3 C2 1.397(2) . ?
N3 C18 1.386(2) . ?
N4 C1 1.331(2) . ?
N4 C2 1.344(2) . ?
C1 C17 1.406(2) . ?
C1 C33 1.521(2) . ?
C2 C3 1.411(2) . ?
C3 C4 1.498(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.406(2) . ?
C5 C13 1.405(2) . ?
C6 C7 1.514(3) . ?
C6 C10 1.392(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.529(3) . ?
C7 C9 1.525(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(2) . ?
C13 C14 1.517(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.528(3) . ?
C14 C16 1.533(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.380(2) . ?
C18 C19 1.490(2) . ?
C19 C20 1.513(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.431(2) . ?
C21 C29 1.431(2) . ?
C22 C23 1.521(2) . ?
C22 C26 1.412(2) . ?
C23 H23 1.0000 . ?
C23 C24 1.523(3) . ?
C23 C25 1.524(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.95(2) . ?
C26 C27 1.410(2) . ?
C27 H27 0.99(2) . ?
C27 C28 1.410(2) . ?
C28 H28 0.96(2) . ?
C28 C29 1.415(2) . ?
C29 C30 1.519(2) . ?
C30 H30 1.0000 . ?
C30 C31 1.531(3) . ?
C30 C32 1.530(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(3) . ?
C33 C38 1.542(3) . ?
C33 C39 1.545(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.541(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.518(4) . ?
C35 C41 1.542(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.530(4) . ?
C37 H37 1.0000 . ?
C37 C38 1.545(3) . ?
C37 C42 1.510(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.540(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.516(3) . ?
C40 C42 1.519(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C91 H91 0.9500 . ?
C91 C92 1.378(3) . ?
C91 C96 1.380(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.380(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.370(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.379(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.381(4) . ?
C96 H96 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
Fe N1 C3 C2 0.11(19) . . . . ?
Fe N1 C3 C4 179.84(15) . . . . ?
Fe N1 C5 C6 -84.25(17) . . . . ?
Fe N1 C5 C13 91.56(17) . . . . ?
Fe N3 C2 N4 174.25(13) . . . . ?
Fe N3 C2 C3 -3.29(18) . . . . ?
Fe N3 C18 C17 -173.52(12) . . . . ?
Fe N3 C18 C19 5.9(2) . . . . ?
Fe C21 C22 C23 127.91(15) . . . . ?
Fe C21 C22 C26 -51.76(14) . . . . ?
Fe C21 C29 C28 52.42(13) . . . . ?
Fe C21 C29 C30 -123.95(15) . . . . ?
Fe C22 C23 C24 167.20(14) . . . . ?
Fe C22 C23 C25 -69.4(2) . . . . ?
Fe C22 C26 C27 -50.17(15) . . . . ?
Fe C26 C27 C28 -50.66(14) . . . . ?
Fe C27 C28 C29 -49.70(14) . . . . ?
Fe C28 C29 C21 -50.79(13) . . . . ?
Fe C28 C29 C30 125.70(15) . . . . ?
Fe C29 C30 C31 153.89(14) . . . . ?
Fe C29 C30 C32 30.2(2) . . . . ?
N1 Fe N3 C2 2.60(11) . . . . ?
N1 Fe N3 C18 178.04(15) . . . . ?
N1 C5 C6 C7 -4.9(2) . . . . ?
N1 C5 C6 C10 176.12(16) . . . . ?
N1 C5 C13 C12 -175.87(16) . . . . ?
N1 C5 C13 C14 4.0(2) . . . . ?
N2 C21 C22 Fe -123.39(14) . . . . ?
N2 C21 C22 C23 4.5(2) . . . . ?
N2 C21 C22 C26 -175.15(14) . . . . ?
N2 C21 C29 Fe 122.99(14) . . . . ?
N2 C21 C29 C28 175.42(14) . . . . ?
N2 C21 C29 C30 -1.0(2) . . . . ?
N3 C2 C3 N1 2.0(2) . . . . ?
N3 C2 C3 C4 -177.72(16) . . . . ?
N3 C18 C19 N2 -3.9(3) . . . . ?
N3 C18 C19 C20 176.05(15) . . . . ?
N4 C1 C17 C18 -1.8(3) . . . . ?
N4 C1 C33 C34 178.93(16) . . . . ?
N4 C1 C33 C38 -59.4(2) . . . . ?
N4 C1 C33 C39 58.7(2) . . . . ?
N4 C2 C3 N1 -175.64(15) . . . . ?
N4 C2 C3 C4 4.6(3) . . . . ?
C1 N4 C2 N3 0.0(3) . . . . ?
C1 N4 C2 C3 177.41(16) . . . . ?
C1 C17 C18 N3 -0.2(3) . . . . ?
C1 C17 C18 C19 -179.64(16) . . . . ?
C1 C33 C34 C35 -179.78(17) . . . . ?
C1 C33 C38 C37 175.71(18) . . . . ?
C1 C33 C39 C40 -177.39(16) . . . . ?
C2 N3 C18 C17 1.9(2) . . . . ?
C2 N3 C18 C19 -178.69(14) . . . . ?
C2 N4 C1 C17 1.8(3) . . . . ?
C2 N4 C1 C33 -177.47(15) . . . . ?
C3 N1 C5 C6 100.82(19) . . . . ?
C3 N1 C5 C13 -83.4(2) . . . . ?
C5 N1 C3 C2 175.38(14) . . . . ?
C5 N1 C3 C4 -4.9(3) . . . . ?
C5 C6 C7 C8 141.98(18) . . . . ?
C5 C6 C7 C9 -94.2(2) . . . . ?
C5 C6 C10 C11 -0.3(3) . . . . ?
C5 C13 C14 C15 -128.34(18) . . . . ?
C5 C13 C14 C16 108.9(2) . . . . ?
C6 C5 C13 C12 -0.2(3) . . . . ?
C6 C5 C13 C14 179.66(16) . . . . ?
C6 C10 C11 C12 0.1(3) . . . . ?
C7 C6 C10 C11 -179.37(18) . . . . ?
C10 C6 C7 C8 -39.0(2) . . . . ?
C10 C6 C7 C9 84.8(2) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C5 -0.1(3) . . . . ?
C11 C12 C13 C14 -179.94(18) . . . . ?
C12 C13 C14 C15 51.5(2) . . . . ?
C12 C13 C14 C16 -71.3(2) . . . . ?
C13 C5 C6 C7 179.41(16) . . . . ?
C13 C5 C6 C10 0.4(3) . . . . ?
C17 C1 C33 C34 -0.3(3) . . . . ?
C17 C1 C33 C38 121.3(2) . . . . ?
C17 C1 C33 C39 -120.61(19) . . . . ?
C17 C18 C19 N2 175.50(17) . . . . ?
C17 C18 C19 C20 -4.5(2) . . . . ?
C18 N3 C2 N4 -1.9(2) . . . . ?
C18 N3 C2 C3 -179.42(14) . . . . ?
C19 N2 C21 Fe 7.4(2) . . . . ?
C19 N2 C21 C22 96.1(2) . . . . ?
C19 N2 C21 C29 -80.6(2) . . . . ?
C21 Fe N3 C2 -177.27(12) . . . . ?
C21 Fe N3 C18 -1.83(15) . . . . ?
C21 N2 C19 C18 -2.8(3) . . . . ?
C21 N2 C19 C20 177.21(16) . . . . ?
C21 C22 C23 C24 81.0(2) . . . . ?
C21 C22 C23 C25 -155.60(16) . . . . ?
C21 C22 C26 Fe 49.84(13) . . . . ?
C21 C22 C26 C27 -0.3(2) . . . . ?
C21 C29 C30 C31 -119.14(18) . . . . ?
C21 C29 C30 C32 117.15(18) . . . . ?
C22 Fe N3 C2 145.17(11) . . . . ?
C22 Fe N3 C18 -39.39(16) . . . . ?
C22 C21 C29 Fe -53.49(14) . . . . ?
C22 C21 C29 C28 -1.1(2) . . . . ?
C22 C21 C29 C30 -177.43(15) . . . . ?
C22 C26 C27 Fe 49.72(14) . . . . ?
C22 C26 C27 C28 -0.9(2) . . . . ?
C23 C22 C26 Fe -129.83(16) . . . . ?
C23 C22 C26 C27 180.00(16) . . . . ?
C26 Fe N3 C2 122.13(13) . . . . ?
C26 Fe N3 C18 -62.43(19) . . . . ?
C26 C22 C23 C24 -99.3(2) . . . . ?
C26 C22 C23 C25 24.1(2) . . . . ?
C26 C27 C28 Fe 50.94(14) . . . . ?
C26 C27 C28 C29 1.2(2) . . . . ?
C27 C28 C29 Fe 50.54(14) . . . . ?
C27 C28 C29 C21 -0.2(2) . . . . ?
C27 C28 C29 C30 176.24(15) . . . . ?
C28 Fe N3 C2 -111.66(13) . . . . ?
C28 Fe N3 C18 63.78(18) . . . . ?
C28 C29 C30 C31 64.6(2) . . . . ?
C28 C29 C30 C32 -59.2(2) . . . . ?
C29 Fe N3 C2 -137.62(11) . . . . ?
C29 Fe N3 C18 37.82(16) . . . . ?
C29 C21 C22 Fe 53.11(14) . . . . ?
C29 C21 C22 C23 -178.98(15) . . . . ?
C29 C21 C22 C26 1.3(2) . . . . ?
C33 C1 C17 C18 177.47(16) . . . . ?
C33 C34 C35 C36 -59.0(2) . . . . ?
C33 C34 C35 C41 60.8(2) . . . . ?
C33 C39 C40 C41 -60.2(2) . . . . ?
C33 C39 C40 C42 60.0(2) . . . . ?
C34 C33 C38 C37 -59.7(2) . . . . ?
C34 C33 C39 C40 59.0(2) . . . . ?
C34 C35 C36 C37 60.1(3) . . . . ?
C34 C35 C41 C40 -60.9(2) . . . . ?
C35 C36 C37 C38 -60.8(3) . . . . ?
C35 C36 C37 C42 59.5(2) . . . . ?
C36 C35 C41 C40 59.3(2) . . . . ?
C36 C37 C38 C33 61.0(3) . . . . ?
C36 C37 C42 C40 -59.1(2) . . . . ?
C38 C33 C34 C35 58.1(2) . . . . ?
C38 C33 C39 C40 -58.7(2) . . . . ?
C38 C37 C42 C40 60.3(2) . . . . ?
C39 C33 C34 C35 -59.5(2) . . . . ?
C39 C33 C38 C37 57.8(2) . . . . ?
C39 C40 C41 C35 60.6(2) . . . . ?
C39 C40 C42 C37 -60.4(2) . . . . ?
C41 C35 C36 C37 -59.3(2) . . . . ?
C41 C40 C42 C37 59.3(2) . . . . ?
C42 C37 C38 C33 -59.2(3) . . . . ?
C42 C40 C41 C35 -59.0(2) . . . . ?
C91 C92 C93 C94 0.5(4) . . . . ?
C92 C91 C96 C95 0.3(4) . . . . ?
C92 C93 C94 C95 0.1(4) . . . . ?
C93 C94 C95 C96 -0.5(4) . . . . ?
C94 C95 C96 C91 0.3(4) . . . . ?
C96 C91 C92 C93 -0.7(4) . . . . ?
