#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:18:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178743 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/54/4085425.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_4085425
loop_
_publ_author_name
'Liu, Yuesheng'
'Xiao, Jie'
'Wang, Lei'
'Song, You'
'Deng, Liang'
_publ_section_title
;
 Carbon--Carbon Bond Formation Reactivity of a Four-Coordinate
 NHC-Supported Iron(II) Phenyl Compound
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              599
_journal_paper_doi               10.1021/om501061b
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C37 H53 Fe N4'
_chemical_formula_weight         609.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.293(3)
_cell_angle_beta                 95.353(3)
_cell_angle_gamma                102.303(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6648(17)
_cell_length_b                   9.7127(17)
_cell_length_c                   18.803(3)
_cell_measurement_reflns_used    1751
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      2.53
_cell_volume                     1705.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11132
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                4070
_reflns_number_total             6271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501061b_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4085421--4085425.cif.
;
_cod_original_cell_volume        1705.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085425
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.79370(6) 0.85488(6) 0.73102(3) 0.01757(19) Uani 1 1 d .
N1 N 0.7839(3) 0.8123(3) 0.57077(19) 0.0217(8) Uani 1 1 d .
N2 N 0.7451(3) 1.0169(3) 0.60487(17) 0.0174(7) Uani 1 1 d .
N3 N 0.8913(3) 0.7483(3) 0.87054(17) 0.0193(8) Uani 1 1 d .
N4 N 0.7555(3) 0.8950(3) 0.88535(18) 0.0205(8) Uani 1 1 d .
C1 C 0.7749(4) 0.8991(4) 0.6307(2) 0.0173(9) Uani 1 1 d .
C2 C 0.8141(4) 0.8252(4) 0.8339(2) 0.0184(9) Uani 1 1 d .
C3 C 0.7617(4) 0.8753(5) 0.5080(2) 0.0257(10) Uani 1 1 d .
C4 C 0.7360(4) 1.0026(4) 0.5290(2) 0.0215(9) Uani 1 1 d .
C5 C 0.7712(6) 0.8091(6) 0.4335(3) 0.0437(13) Uani 1 1 d .
H5A H 0.7437 0.8693 0.3981 0.066 Uiso 1 1 calc R
H5B H 0.7067 0.7150 0.4245 0.066 Uiso 1 1 calc R
H5C H 0.8692 0.7998 0.4294 0.066 Uiso 1 1 calc R
C6 C 0.6955(5) 1.1090(5) 0.4827(2) 0.0304(11) Uani 1 1 d .
H6A H 0.7118 1.0835 0.4330 0.046 Uiso 1 1 calc R
H6B H 0.7538 1.2035 0.5005 0.046 Uiso 1 1 calc R
H6C H 0.5946 1.1092 0.4844 0.046 Uiso 1 1 calc R
C7 C 0.8091(4) 0.6693(4) 0.5781(3) 0.0277(10) Uani 1 1 d .
H7 H 0.8187 0.6600 0.6307 0.033 Uiso 1 1 calc R
C8 C 0.6827(5) 0.5552(5) 0.5444(3) 0.0425(13) Uani 1 1 d .
H8A H 0.5961 0.5727 0.5633 0.064 Uiso 1 1 calc R
H8B H 0.6970 0.4624 0.5559 0.064 Uiso 1 1 calc R
H8C H 0.6727 0.5561 0.4921 0.064 Uiso 1 1 calc R
C9 C 0.9477(5) 0.6504(5) 0.5515(3) 0.0426(13) Uani 1 1 d .
H9A H 0.9388 0.6463 0.4990 0.064 Uiso 1 1 calc R
H9B H 0.9691 0.5621 0.5659 0.064 Uiso 1 1 calc R
H9C H 1.0249 0.7307 0.5725 0.064 Uiso 1 1 calc R
C10 C 0.7392(4) 1.1435(4) 0.6529(2) 0.0245(10) Uani 1 1 d .
H10 H 0.7510 1.1170 0.7029 0.029 Uiso 1 1 calc R
C11 C 0.5953(5) 1.1831(5) 0.6438(3) 0.0364(12) Uani 1 1 d .
H11A H 0.5800 1.2143 0.5961 0.055 Uiso 1 1 calc R
H11B H 0.5932 1.2601 0.6809 0.055 Uiso 1 1 calc R
H11C H 0.5198 1.1003 0.6483 0.055 Uiso 1 1 calc R
C12 C 0.8641(5) 1.2660(4) 0.6486(2) 0.0308(11) Uani 1 1 d .
H12A H 0.9537 1.2359 0.6593 0.046 Uiso 1 1 calc R
H12B H 0.8605 1.3459 0.6837 0.046 Uiso 1 1 calc R
H12C H 0.8589 1.2954 0.6001 0.046 Uiso 1 1 calc R
C13 C 0.8824(4) 0.7710(4) 0.9450(2) 0.0226(9) Uani 1 1 d .
C14 C 0.7979(4) 0.8636(4) 0.9542(2) 0.0239(10) Uani 1 1 d .
C15 C 0.9501(5) 0.6977(5) 1.0006(2) 0.0342(11) Uani 1 1 d .
H15A H 0.9380 0.7387 1.0486 0.051 Uiso 1 1 calc R
H15B H 1.0519 0.7099 0.9957 0.051 Uiso 1 1 calc R
H15C H 0.9045 0.5963 0.9939 0.051 Uiso 1 1 calc R
C16 C 0.7560(6) 0.9246(5) 1.0225(2) 0.0392(12) Uani 1 1 d .
H16A H 0.6529 0.8924 1.0231 0.059 Uiso 1 1 calc R
H16B H 0.7811 1.0284 1.0259 0.059 Uiso 1 1 calc R
H16C H 0.8063 0.8930 1.0634 0.059 Uiso 1 1 calc R
C17 C 0.9724(4) 0.6574(4) 0.8342(2) 0.0243(10) Uani 1 1 d .
H17 H 0.9549 0.6657 0.7817 0.029 Uiso 1 1 calc R
C18 C 1.1322(5) 0.7073(5) 0.8550(3) 0.0365(12) Uani 1 1 d .
H18A H 1.1596 0.8107 0.8560 0.055 Uiso 1 1 calc R
H18B H 1.1825 0.6627 0.8197 0.055 Uiso 1 1 calc R
H18C H 1.1576 0.6807 0.9027 0.055 Uiso 1 1 calc R
C19 C 0.9201(5) 0.5008(5) 0.8430(3) 0.0373(12) Uani 1 1 d .
H19A H 0.9340 0.4873 0.8940 0.056 Uiso 1 1 calc R
H19B H 0.9742 0.4443 0.8156 0.056 Uiso 1 1 calc R
H19C H 0.8185 0.4702 0.8251 0.056 Uiso 1 1 calc R
C20 C 0.6457(4) 0.9742(5) 0.8647(3) 0.0282(10) Uani 1 1 d .
H20 H 0.6411 0.9727 0.8113 0.034 Uiso 1 1 calc R
C21 C 0.4992(5) 0.8973(5) 0.8790(3) 0.0360(12) Uani 1 1 d .
H21A H 0.4784 0.7997 0.8554 0.054 Uiso 1 1 calc R
H21B H 0.4276 0.9464 0.8599 0.054 Uiso 1 1 calc R
H21C H 0.4968 0.8961 0.9310 0.054 Uiso 1 1 calc R
C22 C 0.6837(6) 1.1289(5) 0.8945(3) 0.0469(14) Uani 1 1 d .
H22A H 0.6744 1.1377 0.9460 0.070 Uiso 1 1 calc R
H22B H 0.6191 1.1791 0.8697 0.070 Uiso 1 1 calc R
H22C H 0.7821 1.1704 0.8869 0.070 Uiso 1 1 calc R
C23 C 0.9938(4) 0.9750(4) 0.7465(2) 0.0235(10) Uani 1 1 d .
C24 C 1.1074(4) 0.9242(5) 0.7227(2) 0.0278(10) Uani 1 1 d .
H24 H 1.0875 0.8328 0.6961 0.033 Uiso 1 1 calc R
C25 C 1.2487(5) 0.9994(5) 0.7354(3) 0.0324(11) Uani 1 1 d .
H25 H 1.3225 0.9581 0.7191 0.039 Uiso 1 1 calc R
C26 C 1.2809(5) 1.1336(5) 0.7718(3) 0.0332(12) Uani 1 1 d .
H26 H 1.3768 1.1862 0.7803 0.040 Uiso 1 1 calc R
C27 C 1.1726(5) 1.1914(5) 0.7958(2) 0.0298(11) Uani 1 1 d .
H27 H 1.1935 1.2851 0.8199 0.036 Uiso 1 1 calc R
C28 C 1.0336(4) 1.1125(5) 0.7847(2) 0.0265(10) Uani 1 1 d .
H28 H 0.9614 1.1526 0.8036 0.032 Uiso 1 1 calc R
C29 C 0.5952(4) 0.7223(4) 0.7140(2) 0.0209(9) Uani 1 1 d .
C30 C 0.5624(5) 0.5955(5) 0.7447(3) 0.0339(12) Uani 1 1 d .
H30 H 0.6357 0.5704 0.7747 0.041 Uiso 1 1 calc R
C31 C 0.4297(5) 0.5047(5) 0.7341(3) 0.0438(14) Uani 1 1 d .
H31 H 0.4148 0.4194 0.7562 0.053 Uiso 1 1 calc R
C32 C 0.3187(5) 0.5354(5) 0.6920(3) 0.0326(11) Uani 1 1 d .
H32 H 0.2268 0.4737 0.6851 0.039 Uiso 1 1 calc R
C33 C 0.3461(5) 0.6593(5) 0.6601(3) 0.0352(12) Uani 1 1 d .
H33 H 0.2717 0.6847 0.6311 0.042 Uiso 1 1 calc R
C34 C 0.4814(4) 0.7468(5) 0.6703(2) 0.0285(10) Uani 1 1 d .
H34 H 0.4972 0.8289 0.6458 0.034 Uiso 1 1 calc R
C35 C 0.5365(11) 0.4461(11) -0.0559(5) 0.061(3) Uani 0.50 1 d PGU
H35A H 0.5692 0.4167 -0.1003 0.073 Uiso 0.50 1 d PR
C36 C 0.4186(11) 0.5045(12) -0.0482(6) 0.057(3) Uani 0.50 1 d PGU
H36A H 0.3627 0.5219 -0.0899 0.069 Uiso 0.50 1 d PR
C37 C 0.3819(14) 0.5377(13) 0.0200(7) 0.115(5) Uani 0.50 1 d PGU
H37A H 0.3005 0.5781 0.0254 0.138 Uiso 0.50 1 d PR
C38 C 0.4629(18) 0.5125(15) 0.0804(5) 0.124(5) Uani 0.50 1 d PGU
H38A H 0.4375 0.5355 0.1275 0.148 Uiso 0.50 1 d PR
C39 C 0.5808(17) 0.4541(14) 0.0727(5) 0.120(5) Uani 0.50 1 d PGU
H39A H 0.6367 0.4366 0.1144 0.144 Uiso 0.50 1 d PR
C40 C 0.6176(13) 0.4208(12) 0.0045(6) 0.064(3) Uani 0.50 1 d PGU
H40A H 0.6989 0.3805 -0.0009 0.077 Uiso 0.50 1 d PR
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'
N N 0.0061 0.0033 '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'
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
C1 Fe1 C2 175.87(17) . .
C1 Fe1 C23 89.91(16) . .
C2 Fe1 C23 88.22(16) . .
C1 Fe1 C29 90.40(16) . .
C2 Fe1 C29 91.68(16) . .
C23 Fe1 C29 176.57(17) . .
C1 N1 C3 111.6(3) . .
C1 N1 C7 119.7(3) . .
C3 N1 C7 128.6(4) . .
C1 N2 C4 110.6(3) . .
C1 N2 C10 121.9(3) . .
C4 N2 C10 127.3(3) . .
C2 N3 C13 110.8(3) . .
C2 N3 C17 121.9(3) . .
C13 N3 C17 127.3(3) . .
C2 N4 C14 111.3(3) . .
C2 N4 C20 120.4(3) . .
C14 N4 C20 127.7(4) . .
N2 C1 N1 104.4(3) . .
N2 C1 Fe1 129.1(3) . .
N1 C1 Fe1 126.4(3) . .
N3 C2 N4 104.7(3) . .
N3 C2 Fe1 131.6(3) . .
N4 C2 Fe1 123.5(3) . .
C4 C3 N1 106.3(4) . .
C4 C3 C5 129.3(4) . .
N1 C3 C5 124.4(4) . .
C3 C4 N2 107.1(4) . .
C3 C4 C6 128.1(4) . .
N2 C4 C6 124.7(4) . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C7 C8 111.4(3) . .
N1 C7 C9 112.4(4) . .
C8 C7 C9 112.9(4) . .
N1 C7 H7 106.5 . .
C8 C7 H7 106.5 . .
C9 C7 H7 106.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C12 111.8(3) . .
N2 C10 C11 112.9(4) . .
C12 C10 C11 113.6(4) . .
N2 C10 H10 106.0 . .
C12 C10 H10 106.0 . .
C11 C10 H10 106.0 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N3 106.9(3) . .
C14 C13 C15 128.3(4) . .
N3 C13 C15 124.7(4) . .
C13 C14 N4 106.3(4) . .
C13 C14 C16 128.6(4) . .
N4 C14 C16 125.1(4) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N3 C17 C18 112.7(3) . .
N3 C17 C19 112.8(4) . .
C18 C17 C19 111.7(4) . .
N3 C17 H17 106.4 . .
C18 C17 H17 106.4 . .
C19 C17 H17 106.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N4 C20 C22 114.0(4) . .
N4 C20 C21 111.4(4) . .
C22 C20 C21 113.6(4) . .
N4 C20 H20 105.7 . .
C22 C20 H20 105.7 . .
C21 C20 H20 105.7 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C28 114.0(4) . .
C24 C23 Fe1 121.5(3) . .
C28 C23 Fe1 124.5(3) . .
C23 C24 C25 123.9(4) . .
C23 C24 H24 118.0 . .
C25 C24 H24 118.0 . .
C26 C25 C24 119.5(4) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 119.5(4) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C26 C27 C28 119.8(4) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C27 C28 C23 123.2(4) . .
C27 C28 H28 118.4 . .
C23 C28 H28 118.4 . .
C34 C29 C30 113.2(4) . .
C34 C29 Fe1 124.1(3) . .
C30 C29 Fe1 122.6(3) . .
C31 C30 C29 123.7(4) . .
C31 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
C32 C31 C30 121.1(4) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C31 C32 C33 117.4(4) . .
C31 C32 H32 121.3 . .
C33 C32 H32 121.3 . .
C32 C33 C34 120.3(4) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C29 C34 C33 124.3(4) . .
C29 C34 H34 117.8 . .
C33 C34 H34 117.8 . .
C38 C35 C37 119(3) 2_665 2_665
C38 C35 C36 76(2) 2_665 .
C37 C35 C36 123.7(14) 2_665 .
C38 C35 C40 142(2) 2_665 .
C37 C35 C40 23.8(13) 2_665 .
C36 C35 C40 120.0 . .
C38 C35 C39 53.8(14) 2_665 2_665
C37 C35 C39 130.2(19) 2_665 2_665
C36 C35 C39 21.8(8) . 2_665
C40 C35 C39 136.1(8) . 2_665
C38 C35 C36 129(2) 2_665 2_665
C37 C35 C36 41.5(8) 2_665 2_665
C36 C35 C36 85.3(8) . 2_665
C40 C35 C36 36.2(7) . 2_665
C39 C35 C36 99.8(10) 2_665 2_665
C38 C35 H35A 63.1 2_665 .
C37 C35 H35A 105.7 2_665 .
C36 C35 H35A 126.7 . .
C40 C35 H35A 113.3 . .
C39 C35 H35A 108.9 2_665 .
C36 C35 H35A 147.0 2_665 .
C39 C36 C40 96(2) 2_665 2_665
C39 C36 C38 78(2) 2_665 2_665
C40 C36 C38 141(2) 2_665 2_665
C39 C36 C37 123(2) 2_665 .
C40 C36 C37 27.2(12) 2_665 .
C38 C36 C37 139.2(8) 2_665 .
C39 C36 C35 104(2) 2_665 .
C40 C36 C35 136.8(13) 2_665 .
C38 C36 C35 26.7(7) 2_665 .
C37 C36 C35 120.0 . .
C39 C36 C35 129(3) 2_665 2_665
C40 C36 C35 44.5(9) 2_665 2_665
C38 C36 C35 111.8(11) 2_665 2_665
C37 C36 C35 27.4(7) . 2_665
C35 C36 C35 94.7(6) . 2_665
C39 C36 H36A 37.5 2_665 .
C40 C36 H36A 99.2 2_665 .
C38 C36 H36A 97.9 2_665 .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C35 C36 H36A 143.8 2_665 .
C40 C37 C35 119(3) 2_665 2_665
C40 C37 C38 142(3) 2_665 .
C35 C37 C38 23.8(10) 2_665 .
C40 C37 C36 57(2) 2_665 .
C35 C37 C36 111.1(13) 2_665 .
C38 C37 C36 120.0 . .
C40 C37 C39 39.9(15) 2_665 2_665
C35 C37 C39 116.4(17) 2_665 2_665
C38 C37 C39 131.4(6) . 2_665
C36 C37 C39 17.2(7) . 2_665
C40 C37 H37A 75.6 2_665 .
C35 C37 H37A 123.7 2_665 .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
C39 C37 H37A 107.1 2_665 .
C35 C38 C36 78(2) 2_665 2_665
C35 C38 C37 37.5(19) 2_665 .
C36 C38 C37 97.9(6) 2_665 .
C35 C38 C39 104(2) 2_665 .
C36 C38 C39 26.7(7) 2_665 .
C37 C38 C39 120.0 . .
C35 C38 C40 25.9(14) 2_665 2_665
C36 C38 C40 91.6(10) 2_665 2_665
C37 C38 C40 11.6(8) . 2_665
C39 C38 C40 116.2(7) . 2_665
C35 C38 H38A 122.9 2_665 .
C36 C38 H38A 139.2 2_665 .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C40 C38 H38A 122.6 2_665 .
C36 C39 C40 57(2) 2_665 .
C36 C39 C38 76(3) 2_665 .
C40 C39 C38 120.0 . .
C36 C39 C35 54(2) 2_665 2_665
C40 C39 C35 102.0(6) . 2_665
C38 C39 C35 21.8(7) . 2_665
C36 C39 C37 40(2) 2_665 2_665
C40 C39 C37 17.2(6) . 2_665
C38 C39 C37 107.1(6) . 2_665
C35 C39 C37 87.2(6) 2_665 2_665
C36 C39 H39A 142.5 2_665 .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C35 C39 H39A 136.1 2_665 .
C37 C39 H39A 131.4 2_665 .
C37 C40 C36 96(2) 2_665 2_665
C37 C40 C39 123(2) 2_665 .
C36 C40 C39 27.2(9) 2_665 .
C37 C40 C35 37.5(19) 2_665 .
C36 C40 C35 99.2(9) 2_665 .
C39 C40 C35 120.0 . .
C37 C40 C38 25.9(14) 2_665 2_665
C36 C40 C38 98.5(10) 2_665 2_665
C39 C40 C38 122.6(7) . 2_665
C35 C40 C38 11.6(7) . 2_665
C37 C40 H40A 104.4 2_665 .
C36 C40 H40A 136.8 2_665 .
C39 C40 H40A 120.0 . .
C35 C40 H40A 120.0 . .
C38 C40 H40A 116.2 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.974(4) .
Fe1 C2 1.980(4) .
Fe1 C23 2.014(4) .
Fe1 C29 2.049(4) .
N1 C1 1.365(5) .
N1 C3 1.398(5) .
N1 C7 1.477(5) .
N2 C1 1.358(5) .
N2 C4 1.413(5) .
N2 C10 1.471(5) .
N3 C2 1.351(5) .
N3 C13 1.410(5) .
N3 C17 1.464(5) .
N4 C2 1.364(5) .
N4 C14 1.401(5) .
N4 C20 1.481(5) .
C3 C4 1.344(6) .
C3 C5 1.507(6) .
C4 C6 1.500(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.507(6) .
C7 C9 1.513(6) .
C7 H7 1.0000 .
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 C12 1.518(6) .
C10 C11 1.520(6) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.348(6) .
C13 C15 1.495(6) .
C14 C16 1.492(6) .
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 C18 1.518(6) .
C17 C19 1.527(6) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.510(6) .
C20 C21 1.514(6) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.390(6) .
C23 C28 1.414(6) .
C24 C25 1.392(6) .
C24 H24 0.9500 .
C25 C26 1.373(7) .
C25 H25 0.9500 .
C26 C27 1.381(7) .
C26 H26 0.9500 .
C27 C28 1.384(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.385(6) .
C29 C30 1.397(6) .
C30 C31 1.378(6) .
C30 H30 0.9500 .
C31 C32 1.374(7) .
C31 H31 0.9500 .
C32 C33 1.380(6) .
C32 H32 0.9500 .
C33 C34 1.385(6) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C38 0.639(17) 2_665
C35 C37 0.965(18) 2_665
C35 C36 1.3900 .
C35 C40 1.3900 .
C35 C39 1.668(18) 2_665
C35 C36 1.957(19) 2_665
C35 H35A 0.9601 .
C36 C39 0.639(17) 2_665
C36 C40 1.17(2) 2_665
C36 C38 1.38(2) 2_665
C36 C37 1.3900 .
C36 C35 1.957(18) 2_665
C36 H36A 0.9599 .
C37 C40 0.64(2) 2_665
C37 C35 0.965(19) 2_665
C37 C38 1.3900 .
C37 C39 1.82(2) 2_665
C37 H37A 0.9600 .
C38 C35 0.639(15) 2_665
C38 C36 1.38(3) 2_665
C38 C39 1.3900 .
C38 C40 1.94(2) 2_665
C38 H38A 0.9599 .
C39 C36 0.639(17) 2_665
C39 C40 1.3900 .
C39 C35 1.668(19) 2_665
C39 C37 1.82(2) 2_665
C39 H39A 0.9600 .
C40 C37 0.639(19) 2_665
C40 C36 1.17(3) 2_665
C40 C38 1.936(16) 2_665
C40 H40A 0.9600 .
