#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/59/4315966.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_4315966
loop_
_publ_author_name
'Mark Irwin'
'Rhiannon K. Jenkins'
'Mark S. Denning'
'Tobias Krämer'
'Fernande Grandjean'
'Gary J. Long'
'Radovan Herchel'
'John E. McGrady'
'Jose M. Goicoechea'
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       jose.goicoechea@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 275961'
_publ_section_title
;
 Experimental and Computational Study of the Structural and Electronic
 Properties of FeII(2,2'-bipyridine)(mes)2 and
 [FeII(2,2'-bipyridine)(mes)2]-, a Complex Containing a 2,2'-Bipyridyl
 Radical Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6160
_journal_page_last               6171
_journal_paper_doi               10.1021/ic100817s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H30 Fe N2'
_chemical_formula_sum            'C28 H30 Fe N2'
_chemical_formula_weight         450.39
_chemical_name_systematic
; 
Fe(mes)2(2,2bipy)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9696(2)
_cell_length_b                   13.7989(3)
_cell_length_c                   14.9180(3)
_cell_measurement_reflns_used    32685
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     2400.16(8)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10653
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.8711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.6313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                4084
_reflns_number_total             5454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100817s_si_003_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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

The following automatic conversions were performed:
data name '_contact_author_fax' replaced with
'_publ_contact_author_fax' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_atom_site_symetry_multiplicity' replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4315966
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33768(2) 0.36540(2) 0.199848(19) 0.03062(11) Uani 1 1 d . . .
N1 N 0.29327(13) 0.21973(12) 0.15261(11) 0.0295(4) Uani 1 1 d . . .
N2 N 0.26185(15) 0.38014(12) 0.05517(12) 0.0332(4) Uani 1 1 d . . .
C11 C 0.51202(17) 0.33742(15) 0.24952(15) 0.0335(4) Uani 1 1 d . . .
C12 C 0.59512(18) 0.33881(16) 0.19549(15) 0.0360(5) Uani 1 1 d . . .
C13 C 0.70650(18) 0.30530(16) 0.22990(17) 0.0413(5) Uani 1 1 d . . .
H13 H 0.7598 0.3076 0.1914 0.050 Uiso 1 1 calc R . .
C14 C 0.74212(18) 0.26872(16) 0.31832(16) 0.0414(5) Uani 1 1 d . . .
C15 C 0.66288(19) 0.26949(17) 0.37327(16) 0.0416(5) Uani 1 1 d . . .
H15 H 0.6852 0.2464 0.4347 0.050 Uiso 1 1 calc R . .
C16 C 0.55045(18) 0.30353(16) 0.34043(15) 0.0375(5) Uani 1 1 d . . .
C17 C 0.5642(2) 0.3805(2) 0.09915(16) 0.0496(6) Uani 1 1 d . . .
H17A H 0.4837 0.4010 0.0849 0.074 Uiso 0.50 1 calc PR . .
H17B H 0.5755 0.3310 0.0549 0.074 Uiso 0.50 1 calc PR . .
H17C H 0.6133 0.4364 0.0953 0.074 Uiso 0.50 1 calc PR . .
H17D H 0.6313 0.3780 0.0719 0.074 Uiso 0.50 1 calc PR . .
H17E H 0.5395 0.4479 0.1018 0.074 Uiso 0.50 1 calc PR . .
H17F H 0.5017 0.3425 0.0614 0.074 Uiso 0.50 1 calc PR . .
C18 C 0.8614(2) 0.2276(2) 0.3527(2) 0.0562(7) Uani 1 1 d . . .
H18A H 0.8704 0.2056 0.4164 0.084 Uiso 0.50 1 calc PR . .
H18B H 0.9184 0.2778 0.3500 0.084 Uiso 0.50 1 calc PR . .
H18C H 0.8725 0.1727 0.3139 0.084 Uiso 0.50 1 calc PR . .
H18D H 0.9038 0.2318 0.3038 0.084 Uiso 0.50 1 calc PR . .
H18E H 0.8558 0.1596 0.3702 0.084 Uiso 0.50 1 calc PR . .
H18F H 0.9017 0.2647 0.4063 0.084 Uiso 0.50 1 calc PR . .
C19 C 0.4704(2) 0.3027(2) 0.40588(16) 0.0503(6) Uani 1 1 d . . .
H19A H 0.3953 0.3281 0.3744 0.075 Uiso 0.50 1 calc PR . .
H19B H 0.5024 0.3433 0.4594 0.075 Uiso 0.50 1 calc PR . .
H19C H 0.4618 0.2361 0.4262 0.075 Uiso 0.50 1 calc PR . .
H19D H 0.5110 0.2770 0.4656 0.075 Uiso 0.50 1 calc PR . .
H19E H 0.4039 0.2617 0.3806 0.075 Uiso 0.50 1 calc PR . .
H19F H 0.4446 0.3689 0.4138 0.075 Uiso 0.50 1 calc PR . .
C1 C 0.31776(18) 0.14020(15) 0.20555(14) 0.0354(5) Uani 1 1 d . . .
H1 H 0.3417 0.1483 0.2703 0.042 Uiso 1 1 calc R . .
C2 C 0.30979(18) 0.04769(16) 0.17044(16) 0.0383(5) Uani 1 1 d . . .
H2 H 0.3261 -0.0068 0.2102 0.046 Uiso 1 1 calc R . .
C3 C 0.27763(18) 0.03542(16) 0.07641(15) 0.0377(5) Uani 1 1 d . . .
H3 H 0.2733 -0.0277 0.0505 0.045 Uiso 1 1 calc R . .
C4 C 0.25180(17) 0.11563(15) 0.02028(15) 0.0343(4) Uani 1 1 d . . .
H4 H 0.2296 0.1085 -0.0447 0.041 Uiso 1 1 calc R . .
C5 C 0.25880(15) 0.20703(14) 0.06048(13) 0.0280(4) Uani 1 1 d . . .
C6 C 0.22978(16) 0.29784(15) 0.00763(13) 0.0295(4) Uani 1 1 d . . .
C7 C 0.16974(19) 0.29928(18) -0.08409(15) 0.0410(5) Uani 1 1 d . . .
H7 H 0.1486 0.2404 -0.1165 0.049 Uiso 1 1 calc R . .
C8 C 0.1414(2) 0.3873(2) -0.12719(17) 0.0490(6) Uani 1 1 d . . .
H8 H 0.0999 0.3899 -0.1895 0.059 Uiso 1 1 calc R . .
C9 C 0.1745(2) 0.47158(19) -0.07826(17) 0.0515(6) Uani 1 1 d . . .
H9 H 0.1563 0.5330 -0.1065 0.062 Uiso 1 1 calc R . .
C10 C 0.2344(2) 0.46524(17) 0.01248(17) 0.0456(5) Uani 1 1 d . . .
H10 H 0.2570 0.5234 0.0458 0.055 Uiso 1 1 calc R . .
C21 C 0.23281(16) 0.44890(14) 0.26332(13) 0.0301(4) Uani 1 1 d . . .
C26 C 0.27795(17) 0.52930(14) 0.31812(14) 0.0318(4) Uani 1 1 d . . .
C25 C 0.21097(18) 0.58240(15) 0.36627(14) 0.0340(4) Uani 1 1 d . . .
H25 H 0.2439 0.6367 0.4017 0.041 Uiso 1 1 calc R . .
C24 C 0.09738(17) 0.55792(15) 0.36380(14) 0.0343(4) Uani 1 1 d . . .
C23 C 0.05107(17) 0.47975(16) 0.30862(14) 0.0346(4) Uani 1 1 d . . .
H23 H -0.0264 0.4617 0.3051 0.042 Uiso 1 1 calc R . .
C22 C 0.11587(16) 0.42718(15) 0.25824(13) 0.0312(4) Uani 1 1 d . . .
C29 C 0.40087(18) 0.56138(17) 0.32583(17) 0.0424(5) Uani 1 1 d . . .
H29A H 0.4378 0.5183 0.2890 0.064 Uiso 0.50 1 calc PR . .
H29B H 0.4426 0.5587 0.3904 0.064 Uiso 0.50 1 calc PR . .
H29C H 0.4017 0.6279 0.3031 0.064 Uiso 0.50 1 calc PR . .
H29D H 0.4169 0.6183 0.3660 0.064 Uiso 0.50 1 calc PR . .
H29E H 0.4122 0.5779 0.2646 0.064 Uiso 0.50 1 calc PR . .
H29F H 0.4530 0.5086 0.3519 0.064 Uiso 0.50 1 calc PR . .
C28 C 0.0287(2) 0.61269(18) 0.42005(17) 0.0445(5) Uani 1 1 d . . .
H28A H 0.0758 0.6647 0.4540 0.067 Uiso 0.50 1 calc PR . .
H28B H 0.0049 0.5684 0.4636 0.067 Uiso 0.50 1 calc PR . .
H28C H -0.0394 0.6407 0.3792 0.067 Uiso 0.50 1 calc PR . .
H28D H -0.0482 0.5845 0.4105 0.067 Uiso 0.50 1 calc PR . .
H28E H 0.0226 0.6808 0.4009 0.067 Uiso 0.50 1 calc PR . .
H28F H 0.0669 0.6085 0.4853 0.067 Uiso 0.50 1 calc PR . .
C27 C 0.05857(18) 0.34580(17) 0.19671(15) 0.0395(5) Uani 1 1 d . . .
H27A H 0.1142 0.3159 0.1660 0.059 Uiso 0.50 1 calc PR . .
H27B H -0.0059 0.3718 0.1503 0.059 Uiso 0.50 1 calc PR . .
H27C H 0.0303 0.2970 0.2339 0.059 Uiso 0.50 1 calc PR . .
H27D H -0.0218 0.3406 0.2008 0.059 Uiso 0.50 1 calc PR . .
H27E H 0.0983 0.2847 0.2165 0.059 Uiso 0.50 1 calc PR . .
H27F H 0.0621 0.3594 0.1329 0.059 Uiso 0.50 1 calc 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
_geom_angle_publ_flag
C21 Fe1 C11 126.74(8) . . ?
C21 Fe1 N2 104.04(7) . . ?
C11 Fe1 N2 122.31(8) . . ?
C21 Fe1 N1 122.34(7) . . ?
C11 Fe1 N1 95.54(7) . . ?
N2 Fe1 N1 75.14(6) . . ?
C1 N1 C5 117.79(17) . . ?
C1 N1 Fe1 124.32(13) . . ?
C5 N1 Fe1 116.64(13) . . ?
C10 N2 C6 118.55(18) . . ?
C10 N2 Fe1 124.14(15) . . ?
C6 N2 Fe1 116.95(13) . . ?
C16 C11 C12 115.72(19) . . ?
C16 C11 Fe1 119.05(15) . . ?
C12 C11 Fe1 124.79(16) . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 C17 118.9(2) . . ?
C11 C12 C17 119.6(2) . . ?
C14 C13 C12 122.2(2) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C13 117.1(2) . . ?
C15 C14 C18 121.4(2) . . ?
C13 C14 C18 121.5(2) . . ?
C14 C15 C16 121.7(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 121.7(2) . . ?
C15 C16 C19 117.9(2) . . ?
C11 C16 C19 120.42(19) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17D 109.5 . . ?
H17A C17 H17D 141.1 . . ?
H17B C17 H17D 56.3 . . ?
H17C C17 H17D 56.3 . . ?
C12 C17 H17E 109.5 . . ?
H17A C17 H17E 56.3 . . ?
H17B C17 H17E 141.1 . . ?
H17C C17 H17E 56.3 . . ?
H17D C17 H17E 109.5 . . ?
C12 C17 H17F 109.5 . . ?
H17A C17 H17F 56.3 . . ?
H17B C17 H17F 56.3 . . ?
H17C C17 H17F 141.1 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C18 H18D 109.5 . . ?
H18A C18 H18D 141.1 . . ?
H18B C18 H18D 56.3 . . ?
H18C C18 H18D 56.3 . . ?
C14 C18 H18E 109.5 . . ?
H18A C18 H18E 56.3 . . ?
H18B C18 H18E 141.1 . . ?
H18C C18 H18E 56.3 . . ?
H18D C18 H18E 109.5 . . ?
C14 C18 H18F 109.5 . . ?
H18A C18 H18F 56.3 . . ?
H18B C18 H18F 56.3 . . ?
H18C C18 H18F 141.1 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19D 109.5 . . ?
H19A C19 H19D 141.1 . . ?
H19B C19 H19D 56.3 . . ?
H19C C19 H19D 56.3 . . ?
C16 C19 H19E 109.5 . . ?
H19A C19 H19E 56.3 . . ?
H19B C19 H19E 141.1 . . ?
H19C C19 H19E 56.3 . . ?
H19D C19 H19E 109.5 . . ?
C16 C19 H19F 109.5 . . ?
H19A C19 H19F 56.3 . . ?
H19B C19 H19F 56.3 . . ?
H19C C19 H19F 141.1 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
N1 C1 C2 123.15(19) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.75(19) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.84(19) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.99(18) . . ?
N1 C5 C6 114.34(17) . . ?
C4 C5 C6 123.66(18) . . ?
N2 C6 C7 121.77(19) . . ?
N2 C6 C5 115.38(16) . . ?
C7 C6 C5 122.81(19) . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.5(2) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C26 C21 C22 116.21(18) . . ?
C26 C21 Fe1 120.47(14) . . ?
C22 C21 Fe1 123.26(15) . . ?
C25 C26 C21 121.37(19) . . ?
C25 C26 C29 117.87(19) . . ?
C21 C26 C29 120.77(18) . . ?
C24 C25 C26 121.92(19) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C23 C24 C25 117.30(18) . . ?
C23 C24 C28 121.6(2) . . ?
C25 C24 C28 121.1(2) . . ?
C24 C23 C22 121.60(19) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C22 C21 121.52(19) . . ?
C23 C22 C27 118.72(18) . . ?
C21 C22 C27 119.76(18) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C29 H29D 109.5 . . ?
H29A C29 H29D 141.1 . . ?
H29B C29 H29D 56.3 . . ?
H29C C29 H29D 56.3 . . ?
C26 C29 H29E 109.5 . . ?
H29A C29 H29E 56.3 . . ?
H29B C29 H29E 141.1 . . ?
H29C C29 H29E 56.3 . . ?
H29D C29 H29E 109.5 . . ?
C26 C29 H29F 109.5 . . ?
H29A C29 H29F 56.3 . . ?
H29B C29 H29F 56.3 . . ?
H29C C29 H29F 141.1 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C28 H28D 109.5 . . ?
H28A C28 H28D 141.1 . . ?
H28B C28 H28D 56.3 . . ?
H28C C28 H28D 56.3 . . ?
C24 C28 H28E 109.5 . . ?
H28A C28 H28E 56.3 . . ?
H28B C28 H28E 141.1 . . ?
H28C C28 H28E 56.3 . . ?
H28D C28 H28E 109.5 . . ?
C24 C28 H28F 109.5 . . ?
H28A C28 H28F 56.3 . . ?
H28B C28 H28F 56.3 . . ?
H28C C28 H28F 141.1 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
C22 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
C22 C27 H27F 109.5 . . ?
H27A C27 H27F 56.3 . . ?
H27B C27 H27F 56.3 . . ?
H27C C27 H27F 141.1 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
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 C21 2.083(2) . ?
Fe1 C11 2.087(2) . ?
Fe1 N2 2.1535(17) . ?
Fe1 N1 2.1564(17) . ?
N1 C1 1.345(3) . ?
N1 C5 1.354(2) . ?
N2 C10 1.341(3) . ?
N2 C6 1.348(3) . ?
C11 C16 1.410(3) . ?
C11 C12 1.415(3) . ?
C12 C13 1.395(3) . ?
C12 C17 1.514(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 C18 1.514(3) . ?
C15 C16 1.405(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.514(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C1 C2 1.375(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.479(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C21 C26 1.411(3) . ?
C21 C22 1.417(3) . ?
C26 C25 1.399(3) . ?
C26 C29 1.516(3) . ?
C25 C24 1.393(3) . ?
C25 H25 0.9500 . ?
C24 C23 1.394(3) . ?
C24 C28 1.504(3) . ?
C23 C22 1.399(3) . ?
C23 H23 0.9500 . ?
C22 C27 1.513(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
