#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311026.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_4311026
loop_
_publ_author_name
'Nathan A. Eckert'
'Jeremy M. Smith'
'Rene J. Lachicotte'
'Patrick L. Holland'
_publ_section_title
;
 Low-Coordinate Iron(II) Amido Complexes of β-Diketiminates: Synthesis,
 Structure, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3306
_journal_page_last               3321
_journal_paper_doi               10.1021/ic035483x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C47 H68.5 Fe N3.5'
_chemical_formula_weight         738.40
_chemical_name_common            holne57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.9840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   44.079(3)
_cell_length_b                   14.9748(9)
_cell_length_c                   27.2296(16)
_cell_measurement_reflns_used    8583
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     17189.7(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78974
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6416
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         14134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0362
_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)+(0.0402P)²+17.6908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                11809
_reflns_number_total             14134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035483xsi20031224_095602_08.cif
_cod_data_source_block           L(Me)FeNHdipp
_cod_original_cell_volume        17189.6(18)
_cod_original_formula_sum        'C47 H68.50 Fe N3.50'
_cod_database_code               4311026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.885116(6) 0.011164(19) 0.325210(10) 0.03045(8) Uani 1 1 d . . .
Fe2 Fe 0.876712(6) 0.465913(17) 0.589195(9) 0.02346(7) Uani 1 1 d . . .
C11 C 0.93601(5) -0.03633(16) 0.48560(8) 0.0427(5) Uani 1 1 d . . .
H11A H 0.9447 -0.0946 0.4839 0.064 Uiso 1 1 calc R . .
H11B H 0.9279 -0.0333 0.5147 0.064 Uiso 1 1 calc R . .
H11C H 0.9523 0.0078 0.4891 0.064 Uiso 1 1 calc R . .
C12 C 0.94864(4) -0.03095(13) 0.39253(7) 0.0290(4) Uani 1 1 d . . .
C13 C 0.81866(4) 0.04865(13) 0.31975(7) 0.0278(4) Uani 1 1 d . . .
C14 C 0.87472(5) 0.01739(13) 0.20524(7) 0.0303(4) Uani 1 1 d . . .
C15 C 0.96642(5) 0.35839(15) 0.68019(9) 0.0438(5) Uani 1 1 d . . .
H15A H 0.9751 0.3442 0.6527 0.066 Uiso 1 1 calc R . .
H15B H 0.9699 0.3093 0.7038 0.066 Uiso 1 1 calc R . .
H15C H 0.9766 0.4108 0.6977 0.066 Uiso 1 1 calc R . .
C16 C 0.94163(4) 0.53174(12) 0.65157(7) 0.0282(4) Uani 1 1 d . . .
C17 C 0.82665(4) 0.37088(12) 0.62850(7) 0.0263(4) Uani 1 1 d . . .
C18 C 0.87748(5) 0.45531(13) 0.47625(7) 0.0314(4) Uani 1 1 d . . .
C19 C 0.83857(5) 0.65464(13) 0.56602(7) 0.0347(5) Uani 1 1 d . . .
C21 C 0.90946(4) -0.01881(12) 0.43709(7) 0.0294(4) Uani 1 1 d . . .
C22 C 0.96980(4) 0.04109(13) 0.39960(7) 0.0318(4) Uani 1 1 d . . .
C23 C 0.81125(5) 0.13968(13) 0.31061(7) 0.0334(4) Uani 1 1 d . . .
C24 C 0.90452(5) -0.00663(13) 0.19950(7) 0.0307(4) Uani 1 1 d . . .
C25 C 0.93119(4) 0.37544(13) 0.65857(7) 0.0290(4) Uani 1 1 d . . .
C26 C 0.94387(4) 0.57686(13) 0.69792(7) 0.0333(4) Uani 1 1 d . . .
C27 C 0.81730(5) 0.41248(13) 0.66833(7) 0.0313(4) Uani 1 1 d . . .
C28 C 0.89735(5) 0.37921(13) 0.47922(7) 0.0351(5) Uani 1 1 d . . .
C29 C 0.80645(5) 0.64546(14) 0.53869(8) 0.0399(5) Uani 1 1 d . . .
C31 C 0.87923(4) -0.00705(13) 0.44220(7) 0.0309(4) Uani 1 1 d . . .
H31 H 0.8777 -0.0138 0.4753 0.037 Uiso 1 1 calc R . .
C32 C 1.00031(5) 0.02377(15) 0.39659(8) 0.0399(5) Uani 1 1 d . . .
H32 H 1.0146 0.0707 0.3998 0.048 Uiso 1 1 calc R . .
C33 C 0.78331(5) 0.16120(15) 0.27297(8) 0.0427(5) Uani 1 1 d . . .
H33 H 0.7780 0.2210 0.2660 0.051 Uiso 1 1 calc R . .
C34 C 0.90674(5) -0.02528(14) 0.15060(8) 0.0373(5) Uani 1 1 d . . .
H34 H 0.9263 -0.0421 0.1470 0.045 Uiso 1 1 calc R . .
C35 C 0.91099(4) 0.30468(12) 0.66058(7) 0.0291(4) Uani 1 1 d . . .
H35 H 0.9208 0.2494 0.6690 0.035 Uiso 1 1 calc R . .
C36 C 0.96212(5) 0.65415(15) 0.70885(8) 0.0421(5) Uani 1 1 d . . .
H36 H 0.9637 0.6848 0.7392 0.050 Uiso 1 1 calc R . .
C37 C 0.78573(5) 0.40611(15) 0.66735(9) 0.0434(5) Uani 1 1 d . . .
H37 H 0.7793 0.4321 0.6937 0.052 Uiso 1 1 calc R . .
C38 C 0.91299(6) 0.36760(16) 0.44225(8) 0.0469(6) Uani 1 1 d . . .
H38 H 0.9263 0.3186 0.4448 0.056 Uiso 1 1 calc R . .
C39 C 0.79371(6) 0.70640(16) 0.49912(9) 0.0511(6) Uani 1 1 d . . .
H39 H 0.7725 0.7014 0.4801 0.061 Uiso 1 1 calc R . .
C41 C 0.85073(4) 0.01354(12) 0.40477(7) 0.0283(4) Uani 1 1 d . . .
C42 C 1.00966(5) -0.06172(16) 0.38891(8) 0.0446(5) Uani 1 1 d . . .
H42 H 1.0301 -0.0718 0.3870 0.054 Uiso 1 1 calc R . .
C43 C 0.76331(5) 0.09608(16) 0.24569(8) 0.0443(5) Uani 1 1 d . . .
H43 H 0.7448 0.1121 0.2206 0.053 Uiso 1 1 calc R . .
C44 C 0.88105(5) -0.01975(14) 0.10749(8) 0.0395(5) Uani 1 1 d . . .
H44 H 0.8832 -0.0329 0.0753 0.047 Uiso 1 1 calc R . .
C45 C 0.87793(4) 0.30529(12) 0.65172(6) 0.0254(4) Uani 1 1 d . . .
C46 C 0.97787(5) 0.68625(15) 0.67578(9) 0.0439(5) Uani 1 1 d . . .
H46 H 0.9897 0.7385 0.6836 0.053 Uiso 1 1 calc R . .
C47 C 0.76370(5) 0.36219(16) 0.62834(9) 0.0484(6) Uani 1 1 d . . .
H47 H 0.7427 0.3576 0.6288 0.058 Uiso 1 1 calc R . .
C48 C 0.90945(6) 0.42622(17) 0.40184(8) 0.0525(6) Uani 1 1 d . . .
H48 H 0.9206 0.4178 0.3781 0.063 Uiso 1 1 calc R . .
C49 C 0.81182(6) 0.77341(17) 0.48779(9) 0.0557(7) Uani 1 1 d . . .
H49 H 0.8028 0.8134 0.4614 0.067 Uiso 1 1 calc R . .
C51 C 0.82168(5) 0.02549(15) 0.42290(8) 0.0396(5) Uani 1 1 d . . .
H51A H 0.8156 0.0873 0.4203 0.059 Uiso 1 1 calc R . .
H51B H 0.8264 0.0066 0.4580 0.059 Uiso 1 1 calc R . .
H51C H 0.8046 -0.0098 0.4019 0.059 Uiso 1 1 calc R . .
C52 C 0.98892(5) -0.13208(15) 0.38401(8) 0.0432(5) Uani 1 1 d . . .
H52 H 0.9957 -0.1895 0.3796 0.052 Uiso 1 1 calc R . .
C53 C 0.77070(5) 0.00752(15) 0.25562(8) 0.0409(5) Uani 1 1 d . . .
H53 H 0.7569 -0.0359 0.2373 0.049 Uiso 1 1 calc R . .
C54 C 0.85214(5) 0.00556(13) 0.11286(8) 0.0355(5) Uani 1 1 d . . .
H54 H 0.8348 0.0105 0.0837 0.043 Uiso 1 1 calc R . .
C55 C 0.86393(5) 0.22317(13) 0.66910(8) 0.0358(5) Uani 1 1 d . . .
H55A H 0.8446 0.2389 0.6765 0.054 Uiso 1 1 calc R . .
H55B H 0.8788 0.1995 0.6995 0.054 Uiso 1 1 calc R . .
H55C H 0.8596 0.1790 0.6424 0.054 Uiso 1 1 calc R . .
C56 C 0.97604(5) 0.64086(14) 0.63111(8) 0.0403(5) Uani 1 1 d . . .
H56 H 0.9872 0.6623 0.6093 0.048 Uiso 1 1 calc R . .
C57 C 0.77285(5) 0.32538(15) 0.58887(8) 0.0424(5) Uani 1 1 d . . .
H57 H 0.7577 0.2973 0.5622 0.051 Uiso 1 1 calc R . .
C58 C 0.88902(6) 0.49736(16) 0.39743(8) 0.0475(6) Uani 1 1 d . . .
H58 H 0.8861 0.5359 0.3696 0.057 Uiso 1 1 calc R . .
C59 C 0.84324(6) 0.78150(15) 0.51543(9) 0.0497(6) Uani 1 1 d . . .
H59 H 0.8553 0.8273 0.5075 0.060 Uiso 1 1 calc R . .
C62 C 0.95799(5) -0.11885(14) 0.38560(7) 0.0353(5) Uani 1 1 d . . .
C63 C 0.79841(4) -0.01850(13) 0.29253(8) 0.0334(4) Uani 1 1 d . . .
C64 C 0.84818(5) 0.02383(13) 0.16058(7) 0.0342(5) Uani 1 1 d . . .
C66 C 0.95791(4) 0.56340(13) 0.61772(7) 0.0325(4) Uani 1 1 d . . .
C67 C 0.80419(4) 0.32884(13) 0.58755(7) 0.0323(4) Uani 1 1 d . . .
C68 C 0.87269(5) 0.51348(14) 0.43322(7) 0.0372(5) Uani 1 1 d . . .
C69 C 0.85749(5) 0.72247(13) 0.55519(8) 0.0384(5) Uani 1 1 d . . .
C72 C 0.96039(5) 0.13478(14) 0.41143(8) 0.0358(5) Uani 1 1 d . . .
H72 H 0.9418 0.1289 0.4240 0.043 Uiso 1 1 calc R . .
C73 C 0.83326(6) 0.21264(14) 0.33994(9) 0.0464(6) Uani 1 1 d . . .
H73 H 0.8463 0.1864 0.3722 0.056 Uiso 1 1 calc R . .
C74 C 0.81584(5) 0.05447(17) 0.16335(8) 0.0486(6) Uani 1 1 d . . .
H74 H 0.8154 0.0443 0.1987 0.058 Uiso 1 1 calc R . .
C76 C 0.92768(5) 0.54292(14) 0.73678(8) 0.0382(5) Uani 1 1 d . . .
H76 H 0.9121 0.4978 0.7195 0.046 Uiso 1 1 calc R . .
C77 C 0.84115(5) 0.46106(13) 0.71201(7) 0.0356(5) Uani 1 1 d . . .
H77 H 0.8565 0.4901 0.6974 0.043 Uiso 1 1 calc R . .
C78 C 0.89978(5) 0.30624(14) 0.51905(8) 0.0381(5) Uani 1 1 d . . .
H78 H 0.8928 0.3316 0.5471 0.046 Uiso 1 1 calc R . .
C79 C 0.78533(5) 0.57698(15) 0.55347(9) 0.0468(6) Uani 1 1 d . . .
H79 H 0.7983 0.5244 0.5670 0.056 Uiso 1 1 calc R . .
C82 C 0.98639(5) 0.18067(16) 0.45360(9) 0.0518(6) Uani 1 1 d . . .
H82A H 0.9917 0.1443 0.4839 0.078 Uiso 1 1 calc R . .
H82B H 0.9789 0.2377 0.4612 0.078 Uiso 1 1 calc R . .
H82C H 1.0048 0.1888 0.4421 0.078 Uiso 1 1 calc R . .
C83 C 0.85560(7) 0.24506(18) 0.31061(14) 0.0777(9) Uani 1 1 d . . .
H83A H 0.8679 0.1958 0.3045 0.117 Uiso 1 1 calc R . .
H83B H 0.8695 0.2898 0.3304 0.117 Uiso 1 1 calc R . .
H83C H 0.8435 0.2701 0.2784 0.117 Uiso 1 1 calc R . .
C84 C 0.78842(6) -0.0001(3) 0.12839(13) 0.1087(15) Uani 1 1 d . . .
H84A H 0.7872 0.0108 0.0931 0.163 Uiso 1 1 calc R . .
H84B H 0.7688 0.0173 0.1344 0.163 Uiso 1 1 calc R . .
H84C H 0.7921 -0.0625 0.1358 0.163 Uiso 1 1 calc R . .
C86 C 0.95139(6) 0.49742(19) 0.78236(10) 0.0624(7) Uani 1 1 d . . .
H86A H 0.9676 0.5393 0.7992 0.094 Uiso 1 1 calc R . .
H86B H 0.9609 0.4475 0.7703 0.094 Uiso 1 1 calc R . .
H86C H 0.9406 0.4769 0.8061 0.094 Uiso 1 1 calc R . .
C87 C 0.82622(7) 0.53421(19) 0.73658(11) 0.0686(8) Uani 1 1 d . . .
H87A H 0.8146 0.5747 0.7105 0.103 Uiso 1 1 calc R . .
H87B H 0.8426 0.5662 0.7613 0.103 Uiso 1 1 calc R . .
H87C H 0.8121 0.5076 0.7533 0.103 Uiso 1 1 calc R . .
C88 C 0.87719(6) 0.23006(16) 0.49522(9) 0.0549(6) Uani 1 1 d . . .
H88A H 0.8562 0.2535 0.4804 0.082 Uiso 1 1 calc R . .
H88B H 0.8769 0.1872 0.5213 0.082 Uiso 1 1 calc R . .
H88C H 0.8843 0.2016 0.4690 0.082 Uiso 1 1 calc R . .
C89 C 0.75722(6) 0.54641(18) 0.50872(11) 0.0680(8) Uani 1 1 d . . .
H89A H 0.7426 0.5951 0.4978 0.102 Uiso 1 1 calc R . .
H89B H 0.7467 0.4975 0.5197 0.102 Uiso 1 1 calc R . .
H89C H 0.7648 0.5275 0.4807 0.102 Uiso 1 1 calc R . .
C92 C 0.95062(6) 0.19269(16) 0.36323(9) 0.0542(6) Uani 1 1 d . . .
H92A H 0.9683 0.1994 0.3496 0.081 Uiso 1 1 calc R . .
H92B H 0.9441 0.2504 0.3717 0.081 Uiso 1 1 calc R . .
H92C H 0.9333 0.1648 0.3380 0.081 Uiso 1 1 calc R . .
C93 C 0.81580(7) 0.29260(18) 0.35372(11) 0.0683(8) Uani 1 1 d . . .
H93A H 0.8041 0.3227 0.3229 0.102 Uiso 1 1 calc R . .
H93B H 0.8309 0.3330 0.3751 0.102 Uiso 1 1 calc R . .
H93C H 0.8014 0.2723 0.3719 0.102 Uiso 1 1 calc R . .
C94 C 0.81190(9) 0.1543(2) 0.15375(15) 0.1091(15) Uani 1 1 d . . .
H94A H 0.8288 0.1855 0.1780 0.164 Uiso 1 1 calc R . .
H94B H 0.7919 0.1732 0.1577 0.164 Uiso 1 1 calc R . .
H94C H 0.8125 0.1674 0.1195 0.164 Uiso 1 1 calc R . .
C96 C 0.90995(6) 0.61540(17) 0.75609(9) 0.0562(6) Uani 1 1 d . . .
H96A H 0.9247 0.6596 0.7744 0.084 Uiso 1 1 calc R . .
H96B H 0.8992 0.5895 0.7786 0.084 Uiso 1 1 calc R . .
H96C H 0.8947 0.6429 0.7274 0.084 Uiso 1 1 calc R . .
C97 C 0.85974(7) 0.39739(16) 0.75372(8) 0.0580(7) Uani 1 1 d . . .
H97A H 0.8453 0.3651 0.7676 0.087 Uiso 1 1 calc R . .
H97B H 0.8742 0.4309 0.7806 0.087 Uiso 1 1 calc R . .
H97C H 0.8714 0.3561 0.7393 0.087 Uiso 1 1 calc R . .
C98 C 0.93303(6) 0.26821(17) 0.54231(9) 0.0540(6) Uani 1 1 d . . .
H98A H 0.9394 0.2360 0.5165 0.081 Uiso 1 1 calc R . .
H98B H 0.9330 0.2286 0.5700 0.081 Uiso 1 1 calc R . .
H98C H 0.9477 0.3162 0.5551 0.081 Uiso 1 1 calc R . .
C99 C 0.77313(6) 0.61493(17) 0.59653(10) 0.0596(7) Uani 1 1 d . . .
H99A H 0.7908 0.6313 0.6252 0.089 Uiso 1 1 calc R . .
H99B H 0.7606 0.5705 0.6071 0.089 Uiso 1 1 calc R . .
H99C H 0.7603 0.6667 0.5842 0.089 Uiso 1 1 calc R . .
C102 C 0.93536(5) -0.19731(14) 0.38121(9) 0.0451(5) Uani 1 1 d . . .
H102 H 0.9194 -0.1794 0.3979 0.054 Uiso 1 1 calc R . .
C103 C 0.80615(5) -0.11701(14) 0.30180(9) 0.0474(6) Uani 1 1 d . . .
H103 H 0.8258 -0.1215 0.3302 0.057 Uiso 1 1 calc R . .
C104 C 0.93434(5) -0.00685(14) 0.24458(8) 0.0367(5) Uani 1 1 d . . .
H104 H 0.9278 -0.0111 0.2760 0.044 Uiso 1 1 calc R . .
C106 C 0.95675(5) 0.51638(14) 0.56786(8) 0.0390(5) Uani 1 1 d . . .
H106 H 0.9420 0.4662 0.5637 0.047 Uiso 1 1 calc R . .
C107 C 0.81302(5) 0.28652(14) 0.54308(8) 0.0383(5) Uani 1 1 d . . .
H107 H 0.8360 0.2926 0.5498 0.046 Uiso 1 1 calc R . .
C108 C 0.84977(6) 0.59145(15) 0.42630(8) 0.0450(5) Uani 1 1 d . . .
H108 H 0.8501 0.6114 0.4608 0.054 Uiso 1 1 calc R . .
C109 C 0.89173(5) 0.73376(15) 0.58703(9) 0.0479(6) Uani 1 1 d . . .
H109 H 0.9012 0.6742 0.5940 0.058 Uiso 1 1 calc R . .
C112 C 0.95154(7) -0.28036(19) 0.40861(14) 0.0876(10) Uani 1 1 d . . .
H11D H 0.9661 -0.3030 0.3913 0.131 Uiso 1 1 calc R . .
H11E H 0.9359 -0.3250 0.4084 0.131 Uiso 1 1 calc R . .
H11F H 0.9629 -0.2657 0.4434 0.131 Uiso 1 1 calc R . .
C113 C 0.78073(7) -0.16782(18) 0.31718(13) 0.0760(9) Uani 1 1 d . . .
H11G H 0.7780 -0.1422 0.3479 0.114 Uiso 1 1 calc R . .
H11H H 0.7870 -0.2292 0.3233 0.114 Uiso 1 1 calc R . .
H11I H 0.7611 -0.1644 0.2901 0.114 Uiso 1 1 calc R . .
C114 C 0.95204(6) 0.08119(19) 0.24665(10) 0.0685(8) Uani 1 1 d . . .
H11J H 0.9591 0.0868 0.2166 0.103 Uiso 1 1 calc R . .
H11K H 0.9701 0.0823 0.2767 0.103 Uiso 1 1 calc R . .
H11L H 0.9381 0.1299 0.2479 0.103 Uiso 1 1 calc R . .
C116 C 0.98932(6) 0.47879(19) 0.56919(11) 0.0622(7) Uani 1 1 d . . .
H11M H 1.0038 0.5271 0.5706 0.093 Uiso 1 1 calc R . .
H11N H 0.9874 0.4440 0.5388 0.093 Uiso 1 1 calc R . .
H11O H 0.9971 0.4417 0.5990 0.093 Uiso 1 1 calc R . .
C117 C 0.80501(6) 0.18662(15) 0.53818(10) 0.0539(6) Uani 1 1 d . . .
H11P H 0.8161 0.1567 0.5694 0.081 Uiso 1 1 calc R . .
H11Q H 0.8113 0.1619 0.5101 0.081 Uiso 1 1 calc R . .
H11R H 0.7826 0.1788 0.5319 0.081 Uiso 1 1 calc R . .
C118 C 0.81589(6) 0.5607(2) 0.39947(11) 0.0694(8) Uani 1 1 d . . .
H11S H 0.8143 0.5431 0.3649 0.104 Uiso 1 1 calc R . .
H11T H 0.8014 0.6088 0.3990 0.104 Uiso 1 1 calc R . .
H11U H 0.8107 0.5108 0.4177 0.104 Uiso 1 1 calc R . .
C119 C 0.91153(6) 0.78791(18) 0.56008(13) 0.0723(8) Uani 1 1 d . . .
H11V H 0.9086 0.7645 0.5262 0.108 Uiso 1 1 calc R . .
H11W H 0.9335 0.7841 0.5794 0.108 Uiso 1 1 calc R . .
H11$ H 0.9049 0.8492 0.5577 0.108 Uiso 1 1 calc R . .
C122 C 0.91793(9) -0.2184(2) 0.32565(12) 0.1003(12) Uani 1 1 d . . .
H12A H 0.9079 -0.1653 0.3088 0.150 Uiso 1 1 calc R . .
H12B H 0.9022 -0.2633 0.3243 0.150 Uiso 1 1 calc R . .
H12C H 0.9327 -0.2400 0.3087 0.150 Uiso 1 1 calc R . .
C123 C 0.81224(10) -0.1599(2) 0.25481(14) 0.1053(13) Uani 1 1 d . . .
H12D H 0.8177 -0.2215 0.2619 0.158 Uiso 1 1 calc R . .
H12E H 0.8294 -0.1294 0.2468 0.158 Uiso 1 1 calc R . .
H12F H 0.7934 -0.1557 0.2261 0.158 Uiso 1 1 calc R . .
C124 C 0.95627(6) -0.08541(19) 0.24435(9) 0.0612(7) Uani 1 1 d . . .
H12G H 0.9446 -0.1402 0.2416 0.092 Uiso 1 1 calc R . .
H12H H 0.9734 -0.0855 0.2756 0.092 Uiso 1 1 calc R . .
H12I H 0.9646 -0.0801 0.2156 0.092 Uiso 1 1 calc R . .
C126 C 0.94463(6) 0.57816(17) 0.52147(8) 0.0522(6) Uani 1 1 d . . .
H12J H 0.9239 0.5999 0.5202 0.078 Uiso 1 1 calc R . .
H12K H 0.9435 0.5457 0.4906 0.078 Uiso 1 1 calc R . .
H12L H 0.9589 0.6276 0.5245 0.078 Uiso 1 1 calc R . .
C127 C 0.79695(6) 0.33525(17) 0.49288(8) 0.0514(6) Uani 1 1 d . . .
H12M H 0.7744 0.3343 0.4868 0.077 Uiso 1 1 calc R . .
H12N H 0.8022 0.3061 0.4650 0.077 Uiso 1 1 calc R . .
H12O H 0.8042 0.3960 0.4953 0.077 Uiso 1 1 calc R . .
C128 C 0.85845(7) 0.67230(17) 0.39886(10) 0.0682(8) Uani 1 1 d . . .
H12P H 0.8800 0.6894 0.4156 0.102 Uiso 1 1 calc R . .
H12Q H 0.8446 0.7211 0.4000 0.102 Uiso 1 1 calc R . .
H12R H 0.8563 0.6572 0.3637 0.102 Uiso 1 1 calc R . .
C129 C 0.89359(6) 0.77748(16) 0.63858(10) 0.0589(7) Uani 1 1 d . . .
H12S H 0.8861 0.8379 0.6330 0.088 Uiso 1 1 calc R . .
H12T H 0.9152 0.7774 0.6599 0.088 Uiso 1 1 calc R . .
H12U H 0.8807 0.7446 0.6552 0.088 Uiso 1 1 calc R . .
N11 N 0.91622(3) -0.01502(10) 0.39213(6) 0.0276(3) Uani 1 1 d . . .
N14 N 0.87146(4) 0.03512(14) 0.25369(6) 0.0442(5) Uani 1 1 d . . .
N15 N 0.92087(3) 0.45550(10) 0.63872(5) 0.0248(3) Uani 1 1 d . . .
N18 N 0.86342(4) 0.47211(12) 0.51480(6) 0.0322(4) Uani 1 1 d . . .
N19 N 0.85289(5) 0.59038(11) 0.60605(7) 0.0327(4) Uani 1 1 d . . .
N21 N 0.84865(3) 0.02425(10) 0.35548(6) 0.0272(3) Uani 1 1 d . . .
N25 N 0.85949(3) 0.37341(10) 0.62983(5) 0.0235(3) Uani 1 1 d . . .
H14 H 0.8542(6) 0.0544(15) 0.2523(9) 0.046(7) Uiso 1 1 d . . .
H18 H 0.8511(5) 0.5125(14) 0.5064(8) 0.029(6) Uiso 1 1 d . . .
H19A H 0.8395(6) 0.5715(17) 0.6205(9) 0.053(8) Uiso 1 1 d . . .
H19B H 0.8675(5) 0.6155(15) 0.6314(9) 0.041(6) Uiso 1 1 d . . .
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
N14 Fe1 N11 155.78(7) . . ?
N14 Fe1 N21 110.44(7) . . ?
N11 Fe1 N21 93.65(6) . . ?
N18 Fe2 N15 129.62(7) . . ?
N18 Fe2 N25 123.30(7) . . ?
N15 Fe2 N25 91.37(6) . . ?
N18 Fe2 N19 99.02(7) . . ?
N15 Fe2 N19 110.05(7) . . ?
N25 Fe2 N19 100.43(6) . . ?
C22 C12 C62 121.91(17) . . ?
C22 C12 N11 119.38(17) . . ?
C62 C12 N11 118.71(17) . . ?
C63 C13 C23 121.44(17) . . ?
C63 C13 N21 119.43(17) . . ?
C23 C13 N21 119.01(17) . . ?
N14 C14 C24 120.59(17) . . ?
N14 C14 C64 120.67(18) . . ?
C24 C14 C64 118.74(17) . . ?
C66 C16 C26 120.65(17) . . ?
C66 C16 N15 121.18(17) . . ?
C26 C16 N15 118.08(16) . . ?
C67 C17 C27 120.72(17) . . ?
C67 C17 N25 120.17(16) . . ?
C27 C17 N25 119.11(16) . . ?
N18 C18 C28 120.30(17) . . ?
N18 C18 C68 121.25(18) . . ?
C28 C18 C68 118.45(18) . . ?
C69 C19 C29 122.11(18) . . ?
C69 C19 N19 118.93(19) . . ?
C29 C19 N19 118.94(19) . . ?
N11 C21 C31 124.06(17) . . ?
N11 C21 C11 118.87(17) . . ?
C31 C21 C11 117.07(17) . . ?
C32 C22 C12 117.56(19) . . ?
C32 C22 C72 120.67(18) . . ?
C12 C22 C72 121.75(17) . . ?
C33 C23 C13 117.70(19) . . ?
C33 C23 C73 120.77(19) . . ?
C13 C23 C73 121.52(17) . . ?
C34 C24 C14 118.94(18) . . ?
C34 C24 C104 119.25(17) . . ?
C14 C24 C104 121.70(17) . . ?
N15 C25 C35 123.38(16) . . ?
N15 C25 C15 119.81(17) . . ?
C35 C25 C15 116.81(17) . . ?
C36 C26 C16 118.36(19) . . ?
C36 C26 C76 119.16(18) . . ?
C16 C26 C76 122.46(17) . . ?
C37 C27 C17 118.10(18) . . ?
C37 C27 C77 120.50(18) . . ?
C17 C27 C77 121.38(17) . . ?
C38 C28 C18 119.12(19) . . ?
C38 C28 C78 118.74(18) . . ?
C18 C28 C78 121.94(17) . . ?
C39 C29 C19 117.5(2) . . ?
C39 C29 C79 120.4(2) . . ?
C19 C29 C79 121.95(19) . . ?
C21 C31 C41 129.55(18) . . ?
C42 C32 C22 121.2(2) . . ?
C43 C33 C23 121.5(2) . . ?
C44 C34 C24 122.30(19) . . ?
C25 C35 C45 129.04(17) . . ?
C46 C36 C26 121.5(2) . . ?
C47 C37 C27 121.6(2) . . ?
C48 C38 C28 122.3(2) . . ?
C49 C39 C29 121.4(2) . . ?
N21 C41 C31 122.96(17) . . ?
N21 C41 C51 120.04(17) . . ?
C31 C41 C51 116.98(17) . . ?
C52 C42 C32 120.40(19) . . ?
C53 C43 C33 120.0(2) . . ?
C34 C44 C54 118.85(19) . . ?
N25 C45 C35 123.24(16) . . ?
N25 C45 C55 120.77(16) . . ?
C35 C45 C55 115.98(16) . . ?
C36 C46 C56 119.8(2) . . ?
C57 C47 C37 119.6(2) . . ?
C58 C48 C38 118.7(2) . . ?
C39 C49 C59 120.0(2) . . ?
C42 C52 C62 121.2(2) . . ?
C43 C53 C63 121.3(2) . . ?
C44 C54 C64 121.79(19) . . ?
C46 C56 C66 121.5(2) . . ?
C47 C57 C67 121.8(2) . . ?
C48 C58 C68 122.1(2) . . ?
C49 C59 C69 121.4(2) . . ?
C52 C62 C12 117.72(19) . . ?
C52 C62 C102 120.88(19) . . ?
C12 C62 C102 121.38(18) . . ?
C53 C63 C13 118.00(19) . . ?
C53 C63 C103 119.95(19) . . ?
C13 C63 C103 122.05(18) . . ?
C54 C64 C14 119.35(18) . . ?
C54 C64 C74 118.82(18) . . ?
C14 C64 C74 121.77(18) . . ?
C56 C66 C16 118.19(19) . . ?
C56 C66 C106 119.12(18) . . ?
C16 C66 C106 122.69(18) . . ?
C57 C67 C17 118.05(18) . . ?
C57 C67 C107 119.54(18) . . ?
C17 C67 C107 122.40(17) . . ?
C58 C68 C18 119.14(19) . . ?
C58 C68 C108 120.52(18) . . ?
C18 C68 C108 120.34(18) . . ?
C59 C69 C19 117.5(2) . . ?
C59 C69 C109 121.4(2) . . ?
C19 C69 C109 121.06(18) . . ?
C22 C72 C92 111.55(17) . . ?
C22 C72 C82 112.47(17) . . ?
C92 C72 C82 110.61(19) . . ?
C83 C73 C23 111.4(2) . . ?
C83 C73 C93 109.2(2) . . ?
C23 C73 C93 113.7(2) . . ?
C94 C74 C64 110.5(2) . . ?
C94 C74 C84 112.8(3) . . ?
C64 C74 C84 112.8(2) . . ?
C96 C76 C26 113.22(18) . . ?
C96 C76 C86 109.65(19) . . ?
C26 C76 C86 111.35(18) . . ?
C27 C77 C97 112.40(17) . . ?
C27 C77 C87 113.39(18) . . ?
C97 C77 C87 109.16(19) . . ?
C28 C78 C98 115.01(18) . . ?
C28 C78 C88 109.39(17) . . ?
C98 C78 C88 108.97(19) . . ?
C29 C79 C89 114.0(2) . . ?
C29 C79 C99 109.38(19) . . ?
C89 C79 C99 109.6(2) . . ?
C122 C102 C112 110.4(2) . . ?
C122 C102 C62 111.6(2) . . ?
C112 C102 C62 113.00(19) . . ?
C113 C103 C63 112.7(2) . . ?
C113 C103 C123 110.3(2) . . ?
C63 C103 C123 110.8(2) . . ?
C24 C104 C124 113.56(18) . . ?
C24 C104 C114 109.99(18) . . ?
C124 C104 C114 110.4(2) . . ?
C66 C106 C126 111.75(18) . . ?
C66 C106 C116 111.29(18) . . ?
C126 C106 C116 109.87(19) . . ?
C67 C107 C127 110.80(18) . . ?
C67 C107 C117 111.80(18) . . ?
C127 C107 C117 110.68(18) . . ?
C68 C108 C128 114.6(2) . . ?
C68 C108 C118 110.4(2) . . ?
C128 C108 C118 110.7(2) . . ?
C69 C109 C119 113.4(2) . . ?
C69 C109 C129 110.53(19) . . ?
C119 C109 C129 109.2(2) . . ?
C21 N11 C12 117.93(15) . . ?
C21 N11 Fe1 124.79(12) . . ?
C12 N11 Fe1 117.28(11) . . ?
C14 N14 Fe1 147.82(15) . . ?
C25 N15 C16 119.66(15) . . ?
C25 N15 Fe2 119.01(12) . . ?
C16 N15 Fe2 121.30(11) . . ?
C18 N18 Fe2 135.66(14) . . ?
C19 N19 Fe2 121.45(12) . . ?
C41 N21 C13 119.46(15) . . ?
C41 N21 Fe1 124.94(12) . . ?
C13 N21 Fe1 115.58(11) . . ?
C45 N25 C17 117.99(15) . . ?
C45 N25 Fe2 119.02(12) . . ?
C17 N25 Fe2 122.17(11) . . ?
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 N14 1.8971(17) . ?
Fe1 N11 1.9736(15) . ?
Fe1 N21 2.0186(15) . ?
Fe2 N18 1.9396(16) . ?
Fe2 N15 2.0245(14) . ?
Fe2 N25 2.0518(14) . ?
Fe2 N19 2.2514(17) . ?
C11 C21 1.510(3) . ?
C12 C22 1.402(3) . ?
C12 C62 1.408(3) . ?
C12 N11 1.446(2) . ?
C13 C63 1.404(3) . ?
C13 C23 1.407(3) . ?
C13 N21 1.441(2) . ?
C14 N14 1.393(3) . ?
C14 C24 1.414(3) . ?
C14 C64 1.423(3) . ?
C15 C25 1.513(3) . ?
C16 C66 1.405(3) . ?
C16 C26 1.410(3) . ?
C16 N15 1.441(2) . ?
C17 C67 1.405(3) . ?
C17 C27 1.413(3) . ?
C17 N25 1.438(2) . ?
C18 N18 1.389(2) . ?
C18 C28 1.425(3) . ?
C18 C68 1.425(3) . ?
C19 C69 1.399(3) . ?
C19 C29 1.401(3) . ?
C19 N19 1.453(2) . ?
C21 N11 1.343(2) . ?
C21 C31 1.390(3) . ?
C22 C32 1.395(3) . ?
C22 C72 1.524(3) . ?
C23 C33 1.390(3) . ?
C23 C73 1.523(3) . ?
C24 C34 1.392(3) . ?
C24 C104 1.514(3) . ?
C25 N15 1.339(2) . ?
C25 C35 1.396(3) . ?
C26 C36 1.391(3) . ?
C26 C76 1.526(3) . ?
C27 C37 1.387(3) . ?
C27 C77 1.523(3) . ?
C28 C38 1.387(3) . ?
C28 C78 1.521(3) . ?
C29 C39 1.398(3) . ?
C29 C79 1.516(3) . ?
C31 C41 1.401(3) . ?
C32 C42 1.379(3) . ?
C33 C43 1.378(3) . ?
C34 C44 1.375(3) . ?
C35 C45 1.406(3) . ?
C36 C46 1.374(3) . ?
C37 C47 1.379(3) . ?
C38 C48 1.380(3) . ?
C39 C49 1.372(3) . ?
C41 N21 1.328(2) . ?
C41 C51 1.512(3) . ?
C42 C52 1.376(3) . ?
C43 C53 1.373(3) . ?
C44 C54 1.378(3) . ?
C45 N25 1.332(2) . ?
C45 C55 1.512(3) . ?
C46 C56 1.375(3) . ?
C47 C57 1.369(3) . ?
C48 C58 1.377(3) . ?
C49 C59 1.375(3) . ?
C52 C62 1.391(3) . ?
C53 C63 1.392(3) . ?
C54 C64 1.388(3) . ?
C56 C66 1.395(3) . ?
C57 C67 1.394(3) . ?
C58 C68 1.392(3) . ?
C59 C69 1.397(3) . ?
C62 C102 1.523(3) . ?
C63 C103 1.519(3) . ?
C64 C74 1.520(3) . ?
C66 C106 1.517(3) . ?
C67 C107 1.515(3) . ?
C68 C108 1.519(3) . ?
C69 C109 1.514(3) . ?
C72 C92 1.526(3) . ?
C72 C82 1.528(3) . ?
C73 C83 1.517(4) . ?
C73 C93 1.528(3) . ?
C74 C94 1.519(4) . ?
C74 C84 1.537(4) . ?
C76 C96 1.518(3) . ?
C76 C86 1.529(3) . ?
C77 C97 1.526(3) . ?
C77 C87 1.529(3) . ?
C78 C98 1.527(3) . ?
C78 C88 1.528(3) . ?
C79 C89 1.532(3) . ?
C79 C99 1.535(3) . ?
C102 C122 1.517(4) . ?
C102 C112 1.517(3) . ?
C103 C113 1.511(3) . ?
C103 C123 1.524(4) . ?
C104 C124 1.524(3) . ?
C104 C114 1.525(3) . ?
C106 C126 1.531(3) . ?
C106 C116 1.533(3) . ?
C107 C127 1.529(3) . ?
C107 C117 1.534(3) . ?
C108 C128 1.529(3) . ?
C108 C118 1.529(3) . ?
C109 C119 1.527(3) . ?
C109 C129 1.529(3) . ?
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
C62 C12 C22 C32 3.6(3) . . . . ?
N11 C12 C22 C32 -176.15(17) . . . . ?
C62 C12 C22 C72 -174.92(18) . . . . ?
N11 C12 C22 C72 5.3(3) . . . . ?
C63 C13 C23 C33 -1.0(3) . . . . ?
N21 C13 C23 C33 174.97(17) . . . . ?
C63 C13 C23 C73 -179.73(18) . . . . ?
N21 C13 C23 C73 -3.7(3) . . . . ?
N14 C14 C24 C34 178.94(19) . . . . ?
C64 C14 C24 C34 -1.6(3) . . . . ?
N14 C14 C24 C104 -5.0(3) . . . . ?
C64 C14 C24 C104 174.50(18) . . . . ?
C66 C16 C26 C36 1.1(3) . . . . ?
N15 C16 C26 C36 -175.58(17) . . . . ?
C66 C16 C26 C76 -177.53(18) . . . . ?
N15 C16 C26 C76 5.8(3) . . . . ?
C67 C17 C27 C37 3.7(3) . . . . ?
N25 C17 C27 C37 -177.45(17) . . . . ?
C67 C17 C27 C77 -177.88(17) . . . . ?
N25 C17 C27 C77 1.0(3) . . . . ?
N18 C18 C28 C38 -175.20(19) . . . . ?
C68 C18 C28 C38 4.3(3) . . . . ?
N18 C18 C28 C78 10.0(3) . . . . ?
C68 C18 C28 C78 -170.43(19) . . . . ?
C69 C19 C29 C39 0.8(3) . . . . ?
N19 C19 C29 C39 -177.63(19) . . . . ?
C69 C19 C29 C79 -174.62(19) . . . . ?
N19 C19 C29 C79 6.9(3) . . . . ?
N11 C21 C31 C41 -2.6(3) . . . . ?
C11 C21 C31 C41 177.1(2) . . . . ?
C12 C22 C32 C42 -2.4(3) . . . . ?
C72 C22 C32 C42 176.14(19) . . . . ?
C13 C23 C33 C43 0.6(3) . . . . ?
C73 C23 C33 C43 179.3(2) . . . . ?
C14 C24 C34 C44 1.1(3) . . . . ?
C104 C24 C34 C44 -175.07(19) . . . . ?
N15 C25 C35 C45 -12.0(3) . . . . ?
C15 C25 C35 C45 168.15(19) . . . . ?
C16 C26 C36 C46 -0.4(3) . . . . ?
C76 C26 C36 C46 178.3(2) . . . . ?
C17 C27 C37 C47 -1.3(3) . . . . ?
C77 C27 C37 C47 -179.8(2) . . . . ?
C18 C28 C38 C48 -1.5(3) . . . . ?
C78 C28 C38 C48 173.4(2) . . . . ?
C19 C29 C39 C49 -0.8(3) . . . . ?
C79 C29 C39 C49 174.8(2) . . . . ?
C21 C31 C41 N21 0.9(3) . . . . ?
C21 C31 C41 C51 -177.8(2) . . . . ?
C22 C32 C42 C52 0.0(3) . . . . ?
C23 C33 C43 C53 0.3(3) . . . . ?
C24 C34 C44 C54 0.3(3) . . . . ?
C25 C35 C45 N25 13.6(3) . . . . ?
C25 C35 C45 C55 -165.85(19) . . . . ?
C26 C36 C46 C56 -0.9(3) . . . . ?
C27 C37 C47 C57 -1.4(4) . . . . ?
C28 C38 C48 C58 -1.7(4) . . . . ?
C29 C39 C49 C59 0.3(4) . . . . ?
C32 C42 C52 C62 1.3(3) . . . . ?
C33 C43 C53 C63 -0.8(3) . . . . ?
C34 C44 C54 C64 -1.3(3) . . . . ?
C36 C46 C56 C66 1.4(3) . . . . ?
C37 C47 C57 C67 1.8(4) . . . . ?
C38 C48 C58 C68 2.1(4) . . . . ?
C39 C49 C59 C69 0.2(4) . . . . ?
C42 C52 C62 C12 -0.2(3) . . . . ?
C42 C52 C62 C102 -178.8(2) . . . . ?
C22 C12 C62 C52 -2.4(3) . . . . ?
N11 C12 C62 C52 177.42(17) . . . . ?
C22 C12 C62 C102 176.23(18) . . . . ?
N11 C12 C62 C102 -4.0(3) . . . . ?
C43 C53 C63 C13 0.4(3) . . . . ?
C43 C53 C63 C103 -178.8(2) . . . . ?
C23 C13 C63 C53 0.6(3) . . . . ?
N21 C13 C63 C53 -175.40(17) . . . . ?
C23 C13 C63 C103 179.74(19) . . . . ?
N21 C13 C63 C103 3.8(3) . . . . ?
C44 C54 C64 C14 0.8(3) . . . . ?
C44 C54 C64 C74 177.9(2) . . . . ?
N14 C14 C64 C54 -179.84(19) . . . . ?
C24 C14 C64 C54 0.7(3) . . . . ?
N14 C14 C64 C74 3.1(3) . . . . ?
C24 C14 C64 C74 -176.41(19) . . . . ?
C46 C56 C66 C16 -0.7(3) . . . . ?
C46 C56 C66 C106 179.84(19) . . . . ?
C26 C16 C66 C56 -0.5(3) . . . . ?
N15 C16 C66 C56 176.02(16) . . . . ?
C26 C16 C66 C106 178.87(18) . . . . ?
N15 C16 C66 C106 -4.6(3) . . . . ?
C47 C57 C67 C17 0.6(3) . . . . ?
C47 C57 C67 C107 179.7(2) . . . . ?
C27 C17 C67 C57 -3.3(3) . . . . ?
N25 C17 C67 C57 177.80(17) . . . . ?
C27 C17 C67 C107 177.64(18) . . . . ?
N25 C17 C67 C107 -1.2(3) . . . . ?
C48 C58 C68 C18 0.8(3) . . . . ?
C48 C58 C68 C108 -178.5(2) . . . . ?
N18 C18 C68 C58 175.5(2) . . . . ?
C28 C18 C68 C58 -4.0(3) . . . . ?
N18 C18 C68 C108 -5.1(3) . . . . ?
C28 C18 C68 C108 175.36(19) . . . . ?
C49 C59 C69 C19 -0.2(3) . . . . ?
C49 C59 C69 C109 -177.4(2) . . . . ?
C29 C19 C69 C59 -0.4(3) . . . . ?
N19 C19 C69 C59 178.08(18) . . . . ?
C29 C19 C69 C109 176.91(19) . . . . ?
N19 C19 C69 C109 -4.6(3) . . . . ?
C32 C22 C72 C92 83.0(2) . . . . ?
C12 C22 C72 C92 -98.5(2) . . . . ?
C32 C22 C72 C82 -41.9(3) . . . . ?
C12 C22 C72 C82 136.6(2) . . . . ?
C33 C23 C73 C83 -84.4(3) . . . . ?
C13 C23 C73 C83 94.3(2) . . . . ?
C33 C23 C73 C93 39.5(3) . . . . ?
C13 C23 C73 C93 -141.8(2) . . . . ?
C54 C64 C74 C94 -83.2(3) . . . . ?
C14 C64 C74 C94 93.9(3) . . . . ?
C54 C64 C74 C84 44.0(3) . . . . ?
C14 C64 C74 C84 -138.9(2) . . . . ?
C36 C26 C76 C96 48.0(3) . . . . ?
C16 C26 C76 C96 -133.4(2) . . . . ?
C36 C26 C76 C86 -76.1(3) . . . . ?
C16 C26 C76 C86 102.5(2) . . . . ?
C37 C27 C77 C97 96.9(2) . . . . ?
C17 C27 C77 C97 -81.5(2) . . . . ?
C37 C27 C77 C87 -27.5(3) . . . . ?
C17 C27 C77 C87 154.1(2) . . . . ?
C38 C28 C78 C98 44.2(3) . . . . ?
C18 C28 C78 C98 -141.0(2) . . . . ?
C38 C28 C78 C88 -78.8(2) . . . . ?
C18 C28 C78 C88 96.0(2) . . . . ?
C39 C29 C79 C89 31.2(3) . . . . ?
C19 C29 C79 C89 -153.5(2) . . . . ?
C39 C29 C79 C99 -91.9(3) . . . . ?
C19 C29 C79 C99 83.4(2) . . . . ?
C52 C62 C102 C122 -87.5(3) . . . . ?
C12 C62 C102 C122 93.9(3) . . . . ?
C52 C62 C102 C112 37.5(3) . . . . ?
C12 C62 C102 C112 -141.0(2) . . . . ?
C53 C63 C103 C113 -58.5(3) . . . . ?
C13 C63 C103 C113 122.3(2) . . . . ?
C53 C63 C103 C123 65.7(3) . . . . ?
C13 C63 C103 C123 -113.5(3) . . . . ?
C34 C24 C104 C124 -43.9(3) . . . . ?
C14 C24 C104 C124 140.0(2) . . . . ?
C34 C24 C104 C114 80.4(2) . . . . ?
C14 C24 C104 C114 -95.6(2) . . . . ?
C56 C66 C106 C126 -57.8(2) . . . . ?
C16 C66 C106 C126 122.8(2) . . . . ?
C56 C66 C106 C116 65.4(2) . . . . ?
C16 C66 C106 C116 -114.0(2) . . . . ?
C57 C67 C107 C127 65.4(3) . . . . ?
C17 C67 C107 C127 -115.5(2) . . . . ?
C57 C67 C107 C117 -58.5(3) . . . . ?
C17 C67 C107 C117 120.5(2) . . . . ?
C58 C68 C108 C128 -31.0(3) . . . . ?
C18 C68 C108 C128 149.6(2) . . . . ?
C58 C68 C108 C118 94.9(3) . . . . ?
C18 C68 C108 C118 -84.5(2) . . . . ?
C59 C69 C109 C119 -22.3(3) . . . . ?
C19 C69 C109 C119 160.5(2) . . . . ?
C59 C69 C109 C129 100.8(2) . . . . ?
C19 C69 C109 C129 -76.4(2) . . . . ?
C31 C21 N11 C12 -178.39(18) . . . . ?
C11 C21 N11 C12 2.0(3) . . . . ?
C31 C21 N11 Fe1 1.8(3) . . . . ?
C11 C21 N11 Fe1 -177.81(14) . . . . ?
C22 C12 N11 C21 -89.5(2) . . . . ?
C62 C12 N11 C21 90.7(2) . . . . ?
C22 C12 N11 Fe1 90.29(18) . . . . ?
C62 C12 N11 Fe1 -89.51(18) . . . . ?
N14 Fe1 N11 C21 173.81(19) . . . . ?
N21 Fe1 N11 C21 -0.12(16) . . . . ?
N14 Fe1 N11 C12 -6.0(3) . . . . ?
N21 Fe1 N11 C12 -179.91(13) . . . . ?
C24 C14 N14 Fe1 -31.3(4) . . . . ?
C64 C14 N14 Fe1 149.2(2) . . . . ?
N11 Fe1 N14 C14 38.3(4) . . . . ?
N21 Fe1 N14 C14 -148.1(3) . . . . ?
C35 C25 N15 C16 161.25(17) . . . . ?
C15 C25 N15 C16 -18.9(3) . . . . ?
C35 C25 N15 Fe2 -20.8(2) . . . . ?
C15 C25 N15 Fe2 159.12(14) . . . . ?
C66 C16 N15 C25 100.3(2) . . . . ?
C26 C16 N15 C25 -83.1(2) . . . . ?
C66 C16 N15 Fe2 -77.7(2) . . . . ?
C26 C16 N15 Fe2 98.94(17) . . . . ?
N18 Fe2 N15 C25 -100.13(15) . . . . ?
N25 Fe2 N15 C25 36.99(14) . . . . ?
N19 Fe2 N15 C25 138.61(13) . . . . ?
N18 Fe2 N15 C16 77.81(16) . . . . ?
N25 Fe2 N15 C16 -145.06(13) . . . . ?
N19 Fe2 N15 C16 -43.44(15) . . . . ?
C28 C18 N18 Fe2 41.6(3) . . . . ?
C68 C18 N18 Fe2 -137.96(18) . . . . ?
N15 Fe2 N18 C18 14.5(2) . . . . ?
N25 Fe2 N18 C18 -111.0(2) . . . . ?
N19 Fe2 N18 C18 140.1(2) . . . . ?
C69 C19 N19 Fe2 -87.2(2) . . . . ?
C29 C19 N19 Fe2 91.3(2) . . . . ?
N18 Fe2 N19 C19 -10.09(18) . . . . ?
N15 Fe2 N19 C19 128.09(16) . . . . ?
N25 Fe2 N19 C19 -136.57(17) . . . . ?
C31 C41 N21 C13 -177.69(17) . . . . ?
C51 C41 N21 C13 1.0(3) . . . . ?
C31 C41 N21 Fe1 1.1(3) . . . . ?
C51 C41 N21 Fe1 179.78(14) . . . . ?
C63 C13 N21 C41 -93.8(2) . . . . ?
C23 C13 N21 C41 90.1(2) . . . . ?
C63 C13 N21 Fe1 87.23(18) . . . . ?
C23 C13 N21 Fe1 -88.84(18) . . . . ?
N14 Fe1 N21 C41 -178.66(15) . . . . ?
N11 Fe1 N21 C41 -1.31(15) . . . . ?
N14 Fe1 N21 C13 0.20(15) . . . . ?
N11 Fe1 N21 C13 177.54(13) . . . . ?
C35 C45 N25 C17 -172.55(16) . . . . ?
C55 C45 N25 C17 6.9(2) . . . . ?
C35 C45 N25 Fe2 17.6(2) . . . . ?
C55 C45 N25 Fe2 -162.99(13) . . . . ?
C67 C17 N25 C45 -87.9(2) . . . . ?
C27 C17 N25 C45 93.2(2) . . . . ?
C67 C17 N25 Fe2 81.57(19) . . . . ?
C27 C17 N25 Fe2 -97.32(17) . . . . ?
N18 Fe2 N25 C45 105.59(14) . . . . ?
N15 Fe2 N25 C45 -35.58(13) . . . . ?
N19 Fe2 N25 C45 -146.26(13) . . . . ?
N18 Fe2 N25 C17 -63.81(15) . . . . ?
N15 Fe2 N25 C17 155.02(13) . . . . ?
N19 Fe2 N25 C17 44.34(14) . . . . ?
