#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:53:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179082 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/44/4304409.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_4304409
loop_
_publ_author_name
'Azwana R. Sadique'
'William W. Brennessel'
'Patrick L. Holland'
_publ_section_title
;
Reduction of CO2 to CO Using Low-Coordinate Iron: Formation of a
Four-Coordinate Iron Dicarbonyl Complex and a Bridging Carbonate Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              784
_journal_page_last               786
_journal_paper_doi               10.1021/ic701914m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C37 H53 Fe N2 O2'
_chemical_formula_sum            'C37 H53 Fe N2 O2'
_chemical_formula_weight         613.66
_chemical_name_common            holas21
_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                97.960(2)
_cell_angle_beta                 97.261(2)
_cell_angle_gamma                111.231(1)
_cell_formula_units_Z            2
_cell_length_a                   9.5152(10)
_cell_length_b                   12.3578(13)
_cell_length_c                   16.0411(17)
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    100.0(1)
_cell_volume                     1709.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28923
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         11253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+0.9937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                8446
_reflns_number_total             11253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701914m-file002_1.cif
_cod_data_source_block           1
_cod_database_code               4304409
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26513(3) 0.917623(19) 0.295621(16) 0.01960(6) Uani 1 1 d . . .
C1 C 0.39314(19) 0.84214(14) 0.29163(12) 0.0249(3) Uani 1 1 d . . .
O1 O 0.48769(14) 0.80496(11) 0.28974(10) 0.0352(3) Uani 1 1 d . . .
C2 C 0.4326(2) 1.03164(15) 0.36195(12) 0.0265(3) Uani 1 1 d . . .
O2 O 0.54588(16) 1.09596(13) 0.40573(10) 0.0416(4) Uani 1 1 d . . .
N11 N 0.08574(14) 0.77454(10) 0.23730(8) 0.0164(2) Uani 1 1 d . . .
N21 N 0.15512(15) 1.02332(11) 0.28130(8) 0.0173(2) Uani 1 1 d . . .
C11 C -0.20754(17) 0.65080(13) 0.18282(10) 0.0197(3) Uani 1 1 d . . .
C21 C -0.05906(17) 0.76719(12) 0.21626(10) 0.0175(3) Uani 1 1 d . . .
C31 C -0.09184(18) 0.86965(13) 0.22635(11) 0.0206(3) Uani 1 1 d . . .
H31A H -0.1983 0.8551 0.2164 0.025 Uiso 1 1 calc R . .
C41 C 0.00590(17) 0.99011(13) 0.24861(10) 0.0183(3) Uani 1 1 d . . .
C51 C -0.08056(18) 1.07344(13) 0.22987(11) 0.0205(3) Uani 1 1 d . . .
C61 C -0.29456(19) 0.63195(14) 0.25768(12) 0.0258(3) Uani 1 1 d . . .
H61A H -0.3937 0.5651 0.2379 0.039 Uiso 1 1 calc R . .
H61B H -0.3116 0.7037 0.2785 0.039 Uiso 1 1 calc R . .
H61C H -0.2337 0.6150 0.3043 0.039 Uiso 1 1 calc R . .
C71 C -0.18782(19) 0.53466(13) 0.15077(11) 0.0228(3) Uani 1 1 d . . .
H71A H -0.2891 0.4704 0.1303 0.034 Uiso 1 1 calc R . .
H71B H -0.1312 0.5153 0.1979 0.034 Uiso 1 1 calc R . .
H71C H -0.1306 0.5444 0.1038 0.034 Uiso 1 1 calc R . .
C81 C -0.3120(2) 0.66619(16) 0.10716(12) 0.0300(4) Uani 1 1 d . . .
H81A H -0.3970 0.5902 0.0823 0.045 Uiso 1 1 calc R . .
H81B H -0.2521 0.6933 0.0633 0.045 Uiso 1 1 calc R . .
H81C H -0.3532 0.7248 0.1279 0.045 Uiso 1 1 calc R . .
C91 C -0.1996(2) 1.05997(15) 0.28857(13) 0.0278(4) Uani 1 1 d . . .
H91A H -0.2734 0.9776 0.2763 0.042 Uiso 1 1 calc R . .
H91B H -0.2539 1.1121 0.2781 0.042 Uiso 1 1 calc R . .
H91C H -0.1471 1.0816 0.3487 0.042 Uiso 1 1 calc R . .
C101 C -0.1638(2) 1.03293(15) 0.13496(12) 0.0278(3) Uani 1 1 d . . .
H10A H -0.2390 0.9513 0.1256 0.042 Uiso 1 1 calc R . .
H10B H -0.0885 1.0369 0.0979 0.042 Uiso 1 1 calc R . .
H10C H -0.2167 1.0850 0.1213 0.042 Uiso 1 1 calc R . .
C111 C 0.01289(19) 1.20723(13) 0.24140(12) 0.0245(3) Uani 1 1 d . . .
H11A H 0.0626 1.2399 0.3017 0.037 Uiso 1 1 calc R . .
H11B H -0.0558 1.2465 0.2242 0.037 Uiso 1 1 calc R . .
H11C H 0.0914 1.2204 0.2056 0.037 Uiso 1 1 calc R . .
C12 C 0.12968(16) 0.67499(12) 0.21495(10) 0.0170(3) Uani 1 1 d . . .
C22 C 0.13703(17) 0.60286(13) 0.27500(10) 0.0186(3) Uani 1 1 d . . .
C32 C 0.19766(19) 0.51710(13) 0.25505(11) 0.0239(3) Uani 1 1 d . . .
H32A H 0.2045 0.4681 0.2948 0.029 Uiso 1 1 calc R . .
C42 C 0.2479(2) 0.50209(14) 0.17888(12) 0.0260(3) Uani 1 1 d . . .
H42A H 0.2869 0.4422 0.1662 0.031 Uiso 1 1 calc R . .
C52 C 0.24134(19) 0.57443(15) 0.12080(12) 0.0251(3) Uani 1 1 d . . .
H52A H 0.2757 0.5633 0.0684 0.030 Uiso 1 1 calc R . .
C62 C 0.18488(18) 0.66356(13) 0.13824(10) 0.0203(3) Uani 1 1 d . . .
C72 C 0.0856(2) 0.61717(14) 0.36025(11) 0.0231(3) Uani 1 1 d . . .
H72A H 0.0319 0.6733 0.3592 0.028 Uiso 1 1 calc R . .
C82 C -0.0275(2) 0.50028(16) 0.37609(13) 0.0307(4) Uani 1 1 d . . .
H82A H -0.1127 0.4636 0.3268 0.046 Uiso 1 1 calc R . .
H82B H -0.0676 0.5160 0.4278 0.046 Uiso 1 1 calc R . .
H82C H 0.0255 0.4465 0.3838 0.046 Uiso 1 1 calc R . .
C92 C 0.2236(2) 0.6713(2) 0.43509(13) 0.0400(5) Uani 1 1 d . . .
H92A H 0.2923 0.7485 0.4268 0.060 Uiso 1 1 calc R . .
H92B H 0.2793 0.6184 0.4372 0.060 Uiso 1 1 calc R . .
H92C H 0.1873 0.6814 0.4890 0.060 Uiso 1 1 calc R . .
C102 C 0.1918(2) 0.74824(15) 0.07683(11) 0.0245(3) Uani 1 1 d . . .
H10D H 0.1816 0.8199 0.1083 0.029 Uiso 1 1 calc R . .
C112 C 0.0602(2) 0.6930(2) -0.00121(14) 0.0404(5) Uani 1 1 d . . .
H11D H 0.0702 0.7491 -0.0399 0.061 Uiso 1 1 calc R . .
H11E H -0.0382 0.6746 0.0178 0.061 Uiso 1 1 calc R . .
H11F H 0.0645 0.6201 -0.0315 0.061 Uiso 1 1 calc R . .
C122 C 0.3447(2) 0.7888(2) 0.04578(14) 0.0386(5) Uani 1 1 d . . .
H12A H 0.3505 0.8511 0.0131 0.058 Uiso 1 1 calc R . .
H12B H 0.3520 0.7215 0.0090 0.058 Uiso 1 1 calc R . .
H12C H 0.4297 0.8197 0.0953 0.058 Uiso 1 1 calc R . .
C13 C 0.25808(18) 1.14657(12) 0.30737(10) 0.0188(3) Uani 1 1 d . . .
C23 C 0.35107(18) 1.19988(13) 0.25099(10) 0.0204(3) Uani 1 1 d . . .
C33 C 0.4624(2) 1.31408(15) 0.28114(12) 0.0289(4) Uani 1 1 d . . .
H33A H 0.5267 1.3516 0.2442 0.035 Uiso 1 1 calc R . .
C43 C 0.4808(2) 1.37364(16) 0.36424(14) 0.0371(4) Uani 1 1 d . . .
H43A H 0.5577 1.4511 0.3839 0.045 Uiso 1 1 calc R . .
C53 C 0.3872(2) 1.32032(16) 0.41847(12) 0.0332(4) Uani 1 1 d . . .
H53A H 0.4002 1.3621 0.4751 0.040 Uiso 1 1 calc R . .
C63 C 0.2740(2) 1.20639(14) 0.39158(11) 0.0242(3) Uani 1 1 d . . .
C73 C 0.33492(19) 1.13618(14) 0.15984(11) 0.0224(3) Uani 1 1 d . . .
H73A H 0.2415 1.0610 0.1479 0.027 Uiso 1 1 calc R . .
C83 C 0.3142(2) 1.20848(17) 0.09211(12) 0.0313(4) Uani 1 1 d . . .
H83A H 0.2995 1.1619 0.0347 0.047 Uiso 1 1 calc R . .
H83B H 0.4058 1.2818 0.1013 0.047 Uiso 1 1 calc R . .
H83C H 0.2242 1.2280 0.0971 0.047 Uiso 1 1 calc R . .
C93 C 0.4730(2) 1.10340(19) 0.15043(14) 0.0367(4) Uani 1 1 d . . .
H93A H 0.4605 1.0632 0.0912 0.055 Uiso 1 1 calc R . .
H93B H 0.4802 1.0505 0.1896 0.055 Uiso 1 1 calc R . .
H93C H 0.5670 1.1755 0.1644 0.055 Uiso 1 1 calc R . .
C103 C 0.1736(2) 1.15016(17) 0.45330(11) 0.0293(4) Uani 1 1 d . . .
H10E H 0.0884 1.0766 0.4192 0.035 Uiso 1 1 calc R . .
C113 C 0.0995(3) 1.2308(2) 0.49445(15) 0.0439(5) Uani 1 1 d . . .
H11G H 0.0270 1.1876 0.5281 0.066 Uiso 1 1 calc R . .
H11H H 0.0447 1.2549 0.4494 0.066 Uiso 1 1 calc R . .
H11I H 0.1796 1.3012 0.5320 0.066 Uiso 1 1 calc R . .
C123 C 0.2609(3) 1.1133(3) 0.52300(15) 0.0512(6) Uani 1 1 d . . .
H12D H 0.1944 1.0829 0.5634 0.077 Uiso 1 1 calc R . .
H12E H 0.3522 1.1821 0.5537 0.077 Uiso 1 1 calc R . .
H12F H 0.2923 1.0514 0.4967 0.077 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
C1 Fe1 C2 81.44(8) . . ?
C1 Fe1 N21 165.66(7) . . ?
C2 Fe1 N21 94.12(7) . . ?
C1 Fe1 N11 92.82(6) . . ?
C2 Fe1 N11 169.74(7) . . ?
N21 Fe1 N11 93.43(5) . . ?
O1 C1 Fe1 172.81(14) . . ?
O2 C2 Fe1 172.91(16) . . ?
C21 N11 C12 122.60(12) . . ?
C21 N11 Fe1 126.20(10) . . ?
C12 N11 Fe1 111.14(9) . . ?
C41 N21 C13 122.23(12) . . ?
C41 N21 Fe1 126.31(10) . . ?
C13 N21 Fe1 111.40(10) . . ?
C61 C11 C71 107.49(13) . . ?
C61 C11 C81 108.41(14) . . ?
C71 C11 C81 105.29(13) . . ?
C61 C11 C21 106.55(13) . . ?
C71 C11 C21 118.33(13) . . ?
C81 C11 C21 110.44(12) . . ?
N11 C21 C31 120.54(13) . . ?
N11 C21 C11 126.83(13) . . ?
C31 C21 C11 112.59(13) . . ?
C21 C31 C41 131.00(14) . . ?
C21 C31 H31A 114.5 . . ?
C41 C31 H31A 114.5 . . ?
N21 C41 C31 120.74(13) . . ?
N21 C41 C51 126.86(13) . . ?
C31 C41 C51 112.40(13) . . ?
C111 C51 C91 106.35(13) . . ?
C111 C51 C101 105.27(13) . . ?
C91 C51 C101 109.60(14) . . ?
C111 C51 C41 119.02(13) . . ?
C91 C51 C41 108.41(12) . . ?
C101 C51 C41 107.94(13) . . ?
C11 C61 H61A 109.5 . . ?
C11 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C11 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C11 C71 H71A 109.5 . . ?
C11 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C11 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C11 C81 H81A 109.5 . . ?
C11 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C11 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C51 C91 H91A 109.5 . . ?
C51 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C51 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C51 C101 H10A 109.5 . . ?
C51 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C51 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C51 C111 H11A 109.5 . . ?
C51 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C51 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C62 C12 C22 121.43(14) . . ?
C62 C12 N11 118.12(13) . . ?
C22 C12 N11 119.83(13) . . ?
C32 C22 C12 117.92(15) . . ?
C32 C22 C72 119.43(14) . . ?
C12 C22 C72 122.63(13) . . ?
C42 C32 C22 121.44(15) . . ?
C42 C32 H32A 119.3 . . ?
C22 C32 H32A 119.3 . . ?
C32 C42 C52 120.01(15) . . ?
C32 C42 H42A 120.0 . . ?
C52 C42 H42A 120.0 . . ?
C42 C52 C62 121.03(16) . . ?
C42 C52 H52A 119.5 . . ?
C62 C52 H52A 119.5 . . ?
C52 C62 C12 118.10(14) . . ?
C52 C62 C102 119.76(15) . . ?
C12 C62 C102 122.07(14) . . ?
C22 C72 C82 112.74(14) . . ?
C22 C72 C92 111.23(15) . . ?
C82 C72 C92 109.57(15) . . ?
C22 C72 H72A 107.7 . . ?
C82 C72 H72A 107.7 . . ?
C92 C72 H72A 107.7 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C62 C102 C122 112.00(15) . . ?
C62 C102 C112 111.89(14) . . ?
C122 C102 C112 108.98(16) . . ?
C62 C102 H10D 107.9 . . ?
C122 C102 H10D 107.9 . . ?
C112 C102 H10D 107.9 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C23 C13 C63 121.58(14) . . ?
C23 C13 N21 119.03(13) . . ?
C63 C13 N21 119.07(14) . . ?
C33 C23 C13 118.10(15) . . ?
C33 C23 C73 119.83(14) . . ?
C13 C23 C73 122.07(13) . . ?
C43 C33 C23 121.01(17) . . ?
C43 C33 H33A 119.5 . . ?
C23 C33 H33A 119.5 . . ?
C53 C43 C33 120.09(16) . . ?
C53 C43 H43A 120.0 . . ?
C33 C43 H43A 120.0 . . ?
C43 C53 C63 121.24(17) . . ?
C43 C53 H53A 119.4 . . ?
C63 C53 H53A 119.4 . . ?
C53 C63 C13 117.98(16) . . ?
C53 C63 C103 119.78(16) . . ?
C13 C63 C103 122.24(15) . . ?
C23 C73 C93 110.95(15) . . ?
C23 C73 C83 113.00(13) . . ?
C93 C73 C83 109.32(14) . . ?
C23 C73 H73A 107.8 . . ?
C93 C73 H73A 107.8 . . ?
C83 C73 H73A 107.8 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C63 C103 C123 112.30(17) . . ?
C63 C103 C113 112.45(16) . . ?
C123 C103 C113 109.91(18) . . ?
C63 C103 H10E 107.3 . . ?
C123 C103 H10E 107.3 . . ?
C113 C103 H10E 107.3 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 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 C1 1.7843(17) . ?
Fe1 C2 1.7851(18) . ?
Fe1 N21 1.9666(13) . ?
Fe1 N11 1.9666(13) . ?
C1 O1 1.151(2) . ?
C2 O2 1.149(2) . ?
N11 C21 1.3431(19) . ?
N11 C12 1.4509(18) . ?
N21 C41 1.338(2) . ?
N21 C13 1.4470(18) . ?
C11 C61 1.540(2) . ?
C11 C71 1.541(2) . ?
C11 C81 1.547(2) . ?
C11 C21 1.573(2) . ?
C21 C31 1.403(2) . ?
C31 C41 1.405(2) . ?
C31 H31A 0.9500 . ?
C41 C51 1.570(2) . ?
C51 C111 1.539(2) . ?
C51 C91 1.541(2) . ?
C51 C101 1.547(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C12 C62 1.407(2) . ?
C12 C22 1.412(2) . ?
C22 C32 1.398(2) . ?
C22 C72 1.518(2) . ?
C32 C42 1.380(3) . ?
C32 H32A 0.9500 . ?
C42 C52 1.388(2) . ?
C42 H42A 0.9500 . ?
C52 C62 1.400(2) . ?
C52 H52A 0.9500 . ?
C62 C102 1.524(2) . ?
C72 C82 1.534(2) . ?
C72 C92 1.535(3) . ?
C72 H72A 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C122 1.530(3) . ?
C102 C112 1.533(3) . ?
C102 H10D 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C13 C23 1.407(2) . ?
C13 C63 1.409(2) . ?
C23 C33 1.395(2) . ?
C23 C73 1.523(2) . ?
C33 C43 1.388(3) . ?
C33 H33A 0.9500 . ?
C43 C53 1.383(3) . ?
C43 H43A 0.9500 . ?
C53 C63 1.394(2) . ?
C53 H53A 0.9500 . ?
C63 C103 1.524(2) . ?
C73 C93 1.527(2) . ?
C73 C83 1.536(2) . ?
C73 H73A 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C103 C123 1.526(3) . ?
C103 C113 1.540(3) . ?
C103 H10E 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
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
C2 Fe1 C1 O1 -32.1(14) . . . . ?
N21 Fe1 C1 O1 40.7(15) . . . . ?
N11 Fe1 C1 O1 156.4(14) . . . . ?
C1 Fe1 C2 O2 -19.5(14) . . . . ?
N21 Fe1 C2 O2 174.2(14) . . . . ?
N11 Fe1 C2 O2 37.0(17) . . . . ?
C1 Fe1 N11 C21 -178.58(13) . . . . ?
C2 Fe1 N11 C21 125.7(4) . . . . ?
N21 Fe1 N11 C21 -11.49(13) . . . . ?
C1 Fe1 N11 C12 -1.36(11) . . . . ?
C2 Fe1 N11 C12 -57.0(4) . . . . ?
N21 Fe1 N11 C12 165.73(10) . . . . ?
C1 Fe1 N21 C41 120.9(3) . . . . ?
C2 Fe1 N21 C41 -167.87(14) . . . . ?
N11 Fe1 N21 C41 5.16(13) . . . . ?
C1 Fe1 N21 C13 -56.5(3) . . . . ?
C2 Fe1 N21 C13 14.81(12) . . . . ?
N11 Fe1 N21 C13 -172.16(10) . . . . ?
C12 N11 C21 C31 -169.36(14) . . . . ?
Fe1 N11 C21 C31 7.6(2) . . . . ?
C12 N11 C21 C11 13.3(2) . . . . ?
Fe1 N11 C21 C11 -169.80(11) . . . . ?
C61 C11 C21 N11 106.03(17) . . . . ?
C71 C11 C21 N11 -15.1(2) . . . . ?
C81 C11 C21 N11 -136.44(16) . . . . ?
C61 C11 C21 C31 -71.51(16) . . . . ?
C71 C11 C21 C31 167.40(14) . . . . ?
C81 C11 C21 C31 46.03(18) . . . . ?
N11 C21 C31 C41 7.2(3) . . . . ?
C11 C21 C31 C41 -175.05(16) . . . . ?
C13 N21 C41 C31 -178.06(14) . . . . ?
Fe1 N21 C41 C31 4.9(2) . . . . ?
C13 N21 C41 C51 2.4(2) . . . . ?
Fe1 N21 C41 C51 -174.63(11) . . . . ?
C21 C31 C41 N21 -13.9(3) . . . . ?
C21 C31 C41 C51 165.68(16) . . . . ?
N21 C41 C51 C111 6.1(2) . . . . ?
C31 C41 C51 C111 -173.46(15) . . . . ?
N21 C41 C51 C91 -115.50(17) . . . . ?
C31 C41 C51 C91 64.94(18) . . . . ?
N21 C41 C51 C101 125.85(17) . . . . ?
C31 C41 C51 C101 -53.70(17) . . . . ?
C21 N11 C12 C62 93.39(17) . . . . ?
Fe1 N11 C12 C62 -83.95(14) . . . . ?
C21 N11 C12 C22 -95.53(18) . . . . ?
Fe1 N11 C12 C22 87.14(14) . . . . ?
C62 C12 C22 C32 -1.6(2) . . . . ?
N11 C12 C22 C32 -172.34(13) . . . . ?
C62 C12 C22 C72 176.92(14) . . . . ?
N11 C12 C22 C72 6.1(2) . . . . ?
C12 C22 C32 C42 -0.5(2) . . . . ?
C72 C22 C32 C42 -179.06(15) . . . . ?
C22 C32 C42 C52 1.2(3) . . . . ?
C32 C42 C52 C62 0.3(3) . . . . ?
C42 C52 C62 C12 -2.3(2) . . . . ?
C42 C52 C62 C102 174.80(16) . . . . ?
C22 C12 C62 C52 2.9(2) . . . . ?
N11 C12 C62 C52 173.86(13) . . . . ?
C22 C12 C62 C102 -174.08(14) . . . . ?
N11 C12 C62 C102 -3.1(2) . . . . ?
C32 C22 C72 C82 -53.0(2) . . . . ?
C12 C22 C72 C82 128.50(16) . . . . ?
C32 C22 C72 C92 70.48(19) . . . . ?
C12 C22 C72 C92 -107.96(18) . . . . ?
C52 C62 C102 C122 -42.1(2) . . . . ?
C12 C62 C102 C122 134.84(17) . . . . ?
C52 C62 C102 C112 80.6(2) . . . . ?
C12 C62 C102 C112 -102.45(19) . . . . ?
C41 N21 C13 C23 -98.35(18) . . . . ?
Fe1 N21 C13 C23 79.10(15) . . . . ?
C41 N21 C13 C63 88.06(19) . . . . ?
Fe1 N21 C13 C63 -94.49(15) . . . . ?
C63 C13 C23 C33 1.0(2) . . . . ?
N21 C13 C23 C33 -172.42(14) . . . . ?
C63 C13 C23 C73 -179.97(15) . . . . ?
N21 C13 C23 C73 6.6(2) . . . . ?
C13 C23 C33 C43 -0.2(3) . . . . ?
C73 C23 C33 C43 -179.28(17) . . . . ?
C23 C33 C43 C53 -0.5(3) . . . . ?
C33 C43 C53 C63 0.4(3) . . . . ?
C43 C53 C63 C13 0.3(3) . . . . ?
C43 C53 C63 C103 179.62(19) . . . . ?
C23 C13 C63 C53 -1.0(2) . . . . ?
N21 C13 C63 C53 172.37(15) . . . . ?
C23 C13 C63 C103 179.67(15) . . . . ?
N21 C13 C63 C103 -6.9(2) . . . . ?
C33 C23 C73 C93 69.4(2) . . . . ?
C13 C23 C73 C93 -109.61(18) . . . . ?
C33 C23 C73 C83 -53.8(2) . . . . ?
C13 C23 C73 C83 127.20(17) . . . . ?
C53 C63 C103 C123 -72.9(2) . . . . ?
C13 C63 C103 C123 106.4(2) . . . . ?
C53 C63 C103 C113 51.7(2) . . . . ?
C13 C63 C103 C113 -129.02(19) . . . . ?
