#------------------------------------------------------------------------------
#$Date: 2019-11-25 13:27:55 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/05/4130565.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_4130565
loop_
_publ_author_name
'Bellows, Sarina M.'
'Arnet, Nicholas A.'
'Gurubasavaraj, Prabhuodeyara M.'
'Brennessel, William W.'
'Bill, Eckhard'
'Cundari, Thomas R.'
'Holland, Patrick L.'
_publ_section_title
;
 The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12112
_journal_page_last               12123
_journal_paper_doi               10.1021/jacs.6b04654
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C50 H68 Fe2 N4'
_chemical_formula_sum            'C50 H68 Fe2 N4'
_chemical_formula_weight         836.78
_chemical_name_common            holpg07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.665(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2514(13)
_cell_length_b                   11.7781(12)
_cell_length_c                   15.3265(15)
_cell_measurement_reflns_used    3974
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      36.61
_cell_measurement_theta_min      2.46
_cell_volume                     2238.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53909
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         11902
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0616P)²+0.7172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                7654
_reflns_number_total             11902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04654_si_002.cif
_cod_data_source_block           2
_cod_database_code               4130565
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.907101(18) 0.041886(17) 0.946658(14) 0.02384(6) Uani 1 1 d . . .
H1 H 0.9748(18) -0.092(2) 0.9599(16) 0.048 Uiso 1 1 d . . .
N11 N 0.76774(11) 0.04499(10) 0.96861(9) 0.0250(2) Uani 1 1 d D . .
N21 N 0.84831(12) 0.11926(11) 0.82333(9) 0.0290(3) Uani 1 1 d D . .
C11 C 0.57141(14) 0.06600(14) 0.92626(12) 0.0309(3) Uani 1 1 d . . .
H11A H 0.5625 -0.0107 0.9473 0.046 Uiso 1 1 calc R A .
H11B H 0.5094 0.0847 0.8704 0.046 Uiso 1 1 calc R . .
H11C H 0.5761 0.1207 0.9757 0.046 Uiso 1 1 calc R . .
C21 C 0.67334(13) 0.07113(12) 0.90379(11) 0.0263(3) Uani 1 1 d . A .
C31 C 0.66235(14) 0.10854(13) 0.81400(11) 0.0297(3) Uani 1 1 d . . .
H31A H 0.5904 0.1163 0.7717 0.036 Uiso 1 1 calc R A .
C41 C 0.74301(14) 0.13601(13) 0.77825(10) 0.0297(3) Uani 1 1 d . A .
C51 C 0.70465(16) 0.19161(16) 0.68331(12) 0.0370(4) Uani 1 1 d . . .
H51A H 0.7312 0.1485 0.6411 0.055 Uiso 1 1 calc R A .
H51B H 0.7322 0.2695 0.6889 0.055 Uiso 1 1 calc R . .
H51C H 0.6256 0.1929 0.6583 0.055 Uiso 1 1 calc R . .
C12 C 0.7622(4) 0.0207(4) 1.0581(2) 0.0198(8) Uani 0.695(3) 1 d PD A 1
C22 C 0.77166(18) 0.11249(16) 1.11794(14) 0.0179(3) Uani 0.695(3) 1 d PD A 1
C32 C 0.7676(2) 0.0880(3) 1.20589(19) 0.0237(5) Uani 0.695(3) 1 d PD A 1
H32 H 0.7761 0.1483 1.2491 0.028 Uiso 0.695(3) 1 calc PR A 1
C42 C 0.7516(9) -0.0201(5) 1.2321(5) 0.0251(11) Uani 0.695(3) 1 d PD A 1
H42 H 0.7459 -0.0335 1.2913 0.030 Uiso 0.695(3) 1 calc PR A 1
C52 C 0.74401(11) -0.10951(12) 1.17114(9) 0.0235(2) Uani 0.695(3) 1 d PD A 1
H52 H 0.7340 -0.1846 1.1893 0.028 Uiso 0.695(3) 1 calc PR A 1
C62 C 0.75079(10) -0.09081(11) 1.08406(9) 0.0187(2) Uani 0.695(3) 1 d PD A 1
C72 C 0.78411(17) 0.23428(17) 1.09255(14) 0.0226(4) Uani 0.695(3) 1 d PD A 1
H72A H 0.7272 0.2809 1.1028 0.027 Uiso 0.695(3) 1 calc PR A 1
H72B H 0.7741 0.2384 1.0255 0.027 Uiso 0.695(3) 1 calc PR A 1
C82 C 0.89451(18) 0.2834(2) 1.14975(18) 0.0331(5) Uani 0.695(3) 1 d PD A 1
H82A H 0.9058 0.2773 1.2163 0.050 Uiso 0.695(3) 1 calc PR A 1
H82B H 0.8975 0.3634 1.1333 0.050 Uiso 0.695(3) 1 calc PR A 1
H82C H 0.9509 0.2409 1.1363 0.050 Uiso 0.695(3) 1 calc PR A 1
C12' C 0.7809(13) 0.0221(10) 1.0655(5) 0.0198(8) Uani 0.305(3) 1 d PD A 5
C22' C 0.8102(4) 0.1033(4) 1.1396(3) 0.0179(3) Uani 0.305(3) 1 d PD A 5
C32' C 0.7974(6) 0.0804(8) 1.2237(5) 0.0237(5) Uani 0.305(3) 1 d PD A 5
H32' H 0.8111 0.1376 1.2702 0.028 Uiso 0.305(3) 1 calc PR A 5
C42' C 0.765(2) -0.0259(12) 1.2390(12) 0.0251(11) Uani 0.305(3) 1 d PD A 5
H42' H 0.7558 -0.0424 1.2966 0.030 Uiso 0.305(3) 1 calc PR A 5
C52' C 0.74401(11) -0.10951(12) 1.17114(9) 0.0235(2) Uani 0.305(3) 1 d PD A 5
H52' H 0.7244 -0.1831 1.1850 0.028 Uiso 0.305(3) 1 calc PR A 5
C62' C 0.75079(10) -0.09081(11) 1.08406(9) 0.0187(2) Uani 0.305(3) 1 d PD A 5
C72' C 0.8525(4) 0.2185(4) 1.1243(3) 0.0238(9) Uani 0.305(3) 1 d PD A 5
H72C H 0.9056 0.2073 1.0930 0.029 Uiso 0.305(3) 1 calc PR A 5
H72D H 0.8910 0.2535 1.1858 0.029 Uiso 0.305(3) 1 calc PR A 5
C82' C 0.7660(4) 0.3008(4) 1.0663(3) 0.0278(10) Uani 0.305(3) 1 d PD A 5
H82D H 0.7333 0.2715 1.0027 0.042 Uiso 0.305(3) 1 calc PR A 5
H82E H 0.7987 0.3750 1.0647 0.042 Uiso 0.305(3) 1 calc PR A 5
H82F H 0.7103 0.3088 1.0943 0.042 Uiso 0.305(3) 1 calc PR A 5
C92 C 0.74024(12) -0.18530(11) 1.01488(9) 0.0231(2) Uani 1 1 d . . .
H92A H 0.8076 -0.1888 1.0008 0.028 Uiso 1 1 calc R A 1
H92B H 0.6809 -0.1661 0.9562 0.028 Uiso 1 1 calc R A 1
C102 C 0.71848(14) -0.30269(13) 1.04631(10) 0.0288(3) Uani 1 1 d . A .
H10A H 0.7130 -0.3582 0.9972 0.043 Uiso 1 1 calc R . .
H10B H 0.6507 -0.3013 1.0585 0.043 Uiso 1 1 calc R . .
H10C H 0.7777 -0.3240 1.1034 0.043 Uiso 1 1 calc R . .
C13 C 0.9137(3) 0.1694(4) 0.7752(3) 0.0239(7) Uani 0.656(4) 1 d PD A 1
C23 C 0.94630(12) 0.09739(14) 0.71505(10) 0.0279(3) Uani 0.656(4) 1 d PD A 1
C33 C 1.00431(13) 0.14841(16) 0.66570(11) 0.0328(3) Uani 0.656(4) 1 d PD A 1
H33 H 1.0260 0.1048 0.6232 0.039 Uiso 0.656(4) 1 calc PR A 1
C43 C 1.0307(6) 0.2631(5) 0.6783(6) 0.0299(10) Uani 0.656(4) 1 d PD A 1
H43 H 1.0679 0.2972 0.6422 0.036 Uiso 0.656(4) 1 calc PR A 1
C53 C 1.0040(3) 0.3292(4) 0.7423(3) 0.0281(6) Uani 0.656(4) 1 d PD A 1
H53 H 1.0282 0.4057 0.7530 0.034 Uiso 0.656(4) 1 calc PR A 1
C63 C 0.9420(2) 0.2840(2) 0.79110(17) 0.0240(4) Uani 0.656(4) 1 d PD A 1
C93 C 0.9063(2) 0.3579(2) 0.85549(17) 0.0280(5) Uani 0.656(4) 1 d PD A 1
H93A H 0.8388 0.3266 0.8597 0.034 Uiso 0.656(4) 1 calc PR A 1
H93B H 0.8905 0.4351 0.8286 0.034 Uiso 0.656(4) 1 calc PR A 1
C103 C 0.9902(3) 0.3659(4) 0.9526(3) 0.0643(12) Uani 0.656(4) 1 d PD A 1
H10D H 1.0099 0.2894 0.9780 0.096 Uiso 0.656(4) 1 calc PR A 1
H10E H 0.9606 0.4088 0.9929 0.096 Uiso 0.656(4) 1 calc PR A 1
H10F H 1.0544 0.4048 0.9498 0.096 Uiso 0.656(4) 1 calc PR A 1
C13' C 0.9299(8) 0.1565(8) 0.7871(7) 0.0239(7) Uani 0.344(4) 1 d PD A 5
C23' C 0.94630(12) 0.09739(14) 0.71505(10) 0.0279(3) Uani 0.344(4) 1 d PD A 5
C33' C 1.00431(13) 0.14841(16) 0.66570(11) 0.0328(3) Uani 0.344(4) 1 d PD A 5
H33' H 1.0159 0.1066 0.6171 0.039 Uiso 0.344(4) 1 calc PR A 5
C43' C 1.0455(15) 0.2561(11) 0.6839(12) 0.0299(10) Uani 0.344(4) 1 d PD A 5
H43' H 1.0852 0.2887 0.6493 0.036 Uiso 0.344(4) 1 calc PR A 5
C53' C 1.0273(7) 0.3147(9) 0.7538(7) 0.0281(6) Uani 0.344(4) 1 d PD A 5
H53' H 1.0506 0.3913 0.7653 0.034 Uiso 0.344(4) 1 calc PR A 5
C63' C 0.9753(4) 0.2641(5) 0.8083(3) 0.0240(4) Uani 0.344(4) 1 d PD A 5
C93' C 0.9687(4) 0.3291(4) 0.8915(3) 0.0264(9) Uani 0.344(4) 1 d PD A 5
H93C H 0.9811 0.2758 0.9442 0.032 Uiso 0.344(4) 1 calc PR A 5
H93D H 1.0271 0.3864 0.9107 0.032 Uiso 0.344(4) 1 calc PR A 5
C10' C 0.8616(4) 0.3886(4) 0.8727(4) 0.0318(10) Uani 0.344(4) 1 d PD A 5
H10G H 0.8412 0.4290 0.8131 0.048 Uiso 0.344(4) 1 calc PR A 5
H10H H 0.8682 0.4428 0.9229 0.048 Uiso 0.344(4) 1 calc PR A 5
H10I H 0.8061 0.3322 0.8700 0.048 Uiso 0.344(4) 1 calc PR A 5
C73 C 0.91037(17) -0.02549(15) 0.70044(13) 0.0374(4) Uani 1 1 d . . .
H73A H 0.8316 -0.0281 0.6870 0.045 Uiso 1 1 calc R A 1
H73B H 0.9457 -0.0670 0.7596 0.045 Uiso 1 1 calc R A 1
C83 C 0.9339(2) -0.08830(19) 0.62306(15) 0.0520(6) Uani 1 1 d . A .
H83A H 0.9119 -0.1678 0.6222 0.078 Uiso 1 1 calc R . .
H83B H 1.0113 -0.0846 0.6341 0.078 Uiso 1 1 calc R . .
H83C H 0.8936 -0.0529 0.5629 0.078 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'
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
N11 Fe1 N21 94.38(5) . .
N11 Fe1 Fe1 128.66(4) . 3_757
N21 Fe1 Fe1 136.95(4) . 3_757
N11 Fe1 H1 117.1(7) . .
N21 Fe1 H1 121.5(7) . .
Fe1 Fe1 H1 43.5(7) 3_757 .
C21 N11 C12 114.2(2) . .
C21 N11 C12' 123.1(7) . .
C21 N11 Fe1 124.20(9) . .
C12 N11 Fe1 121.6(2) . .
C12' N11 Fe1 112.6(7) . .
C41 N21 C13 112.3(2) . .
C41 N21 C13' 122.9(5) . .
C41 N21 Fe1 123.08(10) . .
C13 N21 Fe1 124.5(2) . .
C13' N21 Fe1 114.0(4) . .
C21 C11 H11A 109.5 . .
C21 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C21 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N11 C21 C31 123.37(14) . .
N11 C21 C11 120.15(13) . .
C31 C21 C11 116.44(15) . .
C41 C31 C21 128.84(17) . .
C41 C31 H31A 115.6 . .
C21 C31 H31A 115.6 . .
N21 C41 C31 124.47(14) . .
N21 C41 C51 119.83(14) . .
C31 C41 C51 115.67(16) . .
C41 C51 H51A 109.5 . .
C41 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C41 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C22 C12 C62 122.4(2) . .
C22 C12 N11 117.0(3) . .
C62 C12 N11 120.7(3) . .
C12 C22 C32 116.7(2) . .
C12 C22 C72 124.0(2) . .
C32 C22 C72 119.3(2) . .
C42 C32 C22 122.4(4) . .
C42 C32 H32 118.8 . .
C22 C32 H32 118.8 . .
C32 C42 C52 119.3(5) . .
C32 C42 H42 120.4 . .
C52 C42 H42 120.4 . .
C62 C52 C42 120.9(3) . .
C62 C52 H52 119.5 . .
C42 C52 H52 119.6 . .
C52 C62 C12 118.32(18) . .
C52 C62 C92 122.53(12) . .
C12 C62 C92 119.07(17) . .
C22 C72 C82 112.38(19) . .
C22 C72 H72A 109.1 . .
C82 C72 H72A 109.1 . .
C22 C72 H72B 109.1 . .
C82 C72 H72B 109.1 . .
H72A C72 H72B 107.9 . .
C22' C12' N11 125.9(7) . .
C32' C22' C12' 121.4(6) . .
C32' C22' C72' 119.4(5) . .
C12' C22' C72' 119.2(5) . .
C42' C32' C22' 119.1(9) . .
C42' C32' H32' 120.5 . .
C22' C32' H32' 120.5 . .
C32' C42' H42' 119.7 . .
C22' C72' C82' 114.5(4) . .
C22' C72' H72C 108.6 . .
C82' C72' H72C 108.6 . .
C22' C72' H72D 108.6 . .
C82' C72' H72D 108.6 . .
H72C C72' H72D 107.6 . .
C62 C92 C102 115.32(11) . .
C62 C92 H92A 108.4 . .
C102 C92 H92A 108.4 . .
C62 C92 H92B 108.4 . .
C102 C92 H92B 108.4 . .
H92A C92 H92B 107.5 . .
C92 C102 H10A 109.5 . .
C92 C102 H10B 109.5 . .
H10A C102 H10B 109.5 . .
C92 C102 H10C 109.5 . .
H10A C102 H10C 109.5 . .
H10B C102 H10C 109.5 . .
C63 C13 C23 124.2(3) . .
C63 C13 N21 118.5(3) . .
C23 C13 N21 117.3(3) . .
C33 C23 C13 116.5(2) . .
C33 C23 C73 122.50(14) . .
C13 C23 C73 120.79(19) . .
C23 C33 C43 120.3(3) . .
C23 C33 H33 119.9 . .
C43 C33 H33 119.9 . .
C33 C43 C53 121.8(6) . .
C33 C43 H43 119.1 . .
C53 C43 H43 119.1 . .
C43 C53 C63 120.5(5) . .
C43 C53 H53 119.8 . .
C63 C53 H53 119.8 . .
C53 C63 C13 116.5(3) . .
C53 C63 C93 120.6(3) . .
C13 C63 C93 122.9(2) . .
C63 C93 C103 112.8(2) . .
C63 C93 H93A 109.0 . .
C103 C93 H93A 109.0 . .
C63 C93 H93B 109.0 . .
C103 C93 H93B 109.0 . .
H93A C93 H93B 107.8 . .
C63' C13' N21 120.4(7) . .
C53' C43' H43' 121.3 . .
C43' C53' C63' 121.1(10) . .
C43' C53' H53' 119.4 . .
C63' C53' H53' 119.4 . .
C13' C63' C53' 121.0(7) . .
C13' C63' C93' 120.6(5) . .
C53' C63' C93' 118.5(6) . .
C10' C93' C63' 113.7(4) . .
C10' C93' H93C 108.8 . .
C63' C93' H93C 108.8 . .
C10' C93' H93D 108.8 . .
C63' C93' H93D 108.8 . .
H93C C93' H93D 107.7 . .
C23 C73 C83 116.10(16) . .
C23 C73 H73A 108.3 . .
C83 C73 H73A 108.3 . .
C23 C73 H73B 108.3 . .
C83 C73 H73B 108.3 . .
H73A C73 H73B 107.4 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 1.9908(12) .
Fe1 N21 1.9927(13) .
Fe1 Fe1 2.6206(5) 3_757
Fe1 H1 1.79(2) .
N11 C21 1.330(2) .
N11 C12 1.428(3) .
N11 C12' 1.458(7) .
N21 C41 1.335(2) .
N21 C13 1.447(3) .
N21 C13' 1.447(6) .
C11 C21 1.508(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C21 C31 1.403(2) .
C31 C41 1.400(2) .
C31 H31A 0.9500 .
C41 C51 1.511(2) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C12 C22 1.395(5) .
C12 C62 1.396(4) .
C22 C32 1.398(3) .
C22 C72 1.510(3) .
C32 C42 1.374(6) .
C32 H32 0.9500 .
C42 C52 1.387(5) .
C42 H42 0.9500 .
C52 C62 1.3865(18) .
C52 H52 0.9500 .
C62 C92 1.5092(18) .
C72 C82 1.529(3) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C12' C22' 1.430(10) .
C22' C32' 1.385(9) .
C22' C72' 1.518(6) .
C32' C42' 1.372(13) .
C32' H32' 0.9500 .
C42' H42' 0.9500 .
C72' C82' 1.525(6) .
C72' H72C 0.9900 .
C72' H72D 0.9900 .
C82' H82D 0.9800 .
C82' H82E 0.9800 .
C82' H82F 0.9800 .
C92 C102 1.5248(19) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C102 H10A 0.9800 .
C102 H10B 0.9800 .
C102 H10C 0.9800 .
C13 C63 1.399(5) .
C13 C23 1.428(5) .
C23 C33 1.391(2) .
C23 C73 1.515(3) .
C33 C43 1.391(6) .
C33 H33 0.9500 .
C43 C53 1.393(6) .
C43 H43 0.9500 .
C53 C63 1.397(5) .
C53 H53 0.9500 .
C63 C93 1.511(3) .
C93 C103 1.514(4) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C13' C63' 1.390(10) .
C43' C53' 1.365(12) .
C43' H43' 0.9500 .
C53' C63' 1.392(10) .
C53' H53' 0.9500 .
C63' C93' 1.516(6) .
C93' C10' 1.516(6) .
C93' H93C 0.9900 .
C93' H93D 0.9900 .
C10' H10G 0.9800 .
C10' H10H 0.9800 .
C10' H10I 0.9800 .
C73 C83 1.520(2) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 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
N21 Fe1 N11 C21 11.89(12) .
Fe1 Fe1 N11 C21 -167.64(9) 3_757
N21 Fe1 N11 C12 -166.9(2) .
Fe1 Fe1 N11 C12 13.6(2) 3_757
N21 Fe1 N11 C12' -164.6(5) .
Fe1 Fe1 N11 C12' 15.9(5) 3_757
N11 Fe1 N21 C41 -11.30(13) .
Fe1 Fe1 N21 C41 168.15(9) 3_757
N11 Fe1 N21 C13 164.8(2) .
Fe1 Fe1 N21 C13 -15.7(3) 3_757
N11 Fe1 N21 C13' 168.3(4) .
Fe1 Fe1 N21 C13' -12.3(5) 3_757
C12 N11 C21 C31 173.5(2) .
C12' N11 C21 C31 170.8(5) .
Fe1 N11 C21 C31 -5.3(2) .
C12 N11 C21 C11 -3.9(3) .
C12' N11 C21 C11 -6.6(6) .
Fe1 N11 C21 C11 177.27(10) .
N11 C21 C31 C41 -6.9(3) .
C11 C21 C31 C41 170.62(15) .
C13 N21 C41 C31 -172.2(2) .
C13' N21 C41 C31 -175.2(5) .
Fe1 N21 C41 C31 4.3(2) .
C13 N21 C41 C51 5.7(3) .
C13' N21 C41 C51 2.7(5) .
Fe1 N21 C41 C51 -177.76(11) .
C21 C31 C41 N21 7.4(3) .
C21 C31 C41 C51 -170.56(16) .
C21 N11 C12 C22 -87.8(4) .
Fe1 N11 C12 C22 91.1(4) .
C21 N11 C12 C62 93.9(4) .
Fe1 N11 C12 C62 -87.2(4) .
C62 C12 C22 C32 -0.9(6) .
N11 C12 C22 C32 -179.2(3) .
C62 C12 C22 C72 -180.0(3) .
N11 C12 C22 C72 1.7(6) .
C12 C22 C32 C42 -2.0(7) .
C72 C22 C32 C42 177.1(6) .
C22 C32 C42 C52 2.9(11) .
C32 C42 C52 C62 -0.9(11) .
C42 C52 C62 C12 -1.9(6) .
C42 C52 C62 C92 -178.5(6) .
C22 C12 C62 C52 2.8(5) .
N11 C12 C62 C52 -178.9(3) .
C22 C12 C62 C92 179.6(3) .
N11 C12 C62 C92 -2.2(5) .
C12 C22 C72 C82 -113.3(3) .
C32 C22 C72 C82 67.7(3) .
C21 N11 C12' C22' -93.2(13) .
Fe1 N11 C12' C22' 83.3(14) .
N11 C12' C22' C32' 165.3(10) .
N11 C12' C22' C72' -12.5(18) .
C12' C22' C32' C42' 5.7(19) .
C72' C22' C32' C42' -176.6(15) .
C32' C22' C72' C82' -100.7(6) .
C12' C22' C72' C82' 77.1(9) .
C52 C62 C92 C102 1.6(2) .
C12 C62 C92 C102 -175.0(3) .
C41 N21 C13 C63 85.3(4) .
Fe1 N21 C13 C63 -91.2(3) .
C41 N21 C13 C23 -95.5(3) .
Fe1 N21 C13 C23 88.1(4) .
C63 C13 C23 C33 -4.0(5) .
N21 C13 C23 C33 176.8(2) .
C63 C13 C23 C73 -178.9(3) .
N21 C13 C23 C73 1.9(4) .
C13 C23 C33 C43 1.9(5) .
C73 C23 C33 C43 176.7(4) .
C23 C33 C43 C53 2.4(9) .
C33 C43 C53 C63 -5.1(9) .
C43 C53 C63 C13 3.0(6) .
C43 C53 C63 C93 -175.6(5) .
C23 C13 C63 C53 1.5(5) .
N21 C13 C63 C53 -179.3(3) .
C23 C13 C63 C93 -179.8(3) .
N21 C13 C63 C93 -0.6(5) .
C53 C63 C93 C103 -85.5(3) .
C13 C63 C93 C103 95.9(4) .
C41 N21 C13' C63' 89.8(9) .
Fe1 N21 C13' C63' -89.8(8) .
N21 C13' C63' C53' -160.2(7) .
N21 C13' C63' C93' 19.6(11) .
C43' C53' C63' C13' -6.9(14) .
C43' C53' C63' C93' 173.2(11) .
C13' C63' C93' C10' -80.8(7) .
C53' C63' C93' C10' 99.0(6) .
C33 C23 C73 C83 -4.5(2) .
C13 C23 C73 C83 170.1(3) .
