#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:06:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178617 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/28/4072813.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_4072813
loop_
_publ_author_name
'Siemeling, Ulrich'
'Auch, Tanja-Corinna'
'Tomm, Sabine'
'Fink, Heinrich'
'Bruhn, Clemens'
'Neumann, Beate'
'Stammler, Hans-Georg'
_publ_section_title
;
 Zirconium Chelates of a Bulky Ferrocene-Based Diamido Ligand
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1112
_journal_paper_doi               10.1021/om061063e
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C40 H56 Fe N2'
_chemical_formula_sum            'C40 H56 Fe N2'
_chemical_formula_weight         620.72
_chemical_name_systematic
;

1,1'-Bis(N-(2,4,6-triisopropyl)-amino)-ferrocen)

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                90.260(4)
_cell_angle_beta                 100.200(4)
_cell_angle_gamma                98.973(4)
_cell_formula_units_Z            3
_cell_length_a                   10.7844(6)
_cell_length_b                   15.6589(9)
_cell_length_c                   15.9946(8)
_cell_measurement_reflns_used    24504
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      1.80
_cell_volume                     2624.4(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36984
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.8996
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   (Stroud&Secrest,1966)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         12213
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0779
_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)+(0.0000P)²+9.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                8850
_reflns_number_total             12213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061063esi20061120_120547.cif
_cod_data_source_block           ta04
_cod_original_cell_volume        2624.4(2)
_cod_database_code               4072813
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 0.61264(6) 0.42060(4) 0.21564(4) 0.02223(15) Uani 1 1 d . . .
C1 C 0.4289(4) 0.3763(3) 0.1498(3) 0.0237(9) Uani 1 1 d . . .
C2 C 0.4260(4) 0.3988(3) 0.2353(3) 0.0266(9) Uani 1 1 d . . .
H2 H 0.3926 0.3617 0.2755 0.032 Uiso 1 1 calc R . .
C3 C 0.4828(5) 0.4878(3) 0.2500(3) 0.0371(12) Uani 1 1 d . . .
H3 H 0.4950 0.5199 0.3022 0.044 Uiso 1 1 calc R . .
C4 C 0.5176(5) 0.5195(3) 0.1733(3) 0.0399(13) Uani 1 1 d . . .
H4 H 0.5549 0.5771 0.1645 0.048 Uiso 1 1 calc R . .
C5 C 0.4870(4) 0.4503(3) 0.1117(3) 0.0291(10) Uani 1 1 d . . .
H5 H 0.5027 0.4529 0.0551 0.035 Uiso 1 1 calc R . .
C6 C 0.7302(4) 0.3506(3) 0.3004(3) 0.0218(8) Uani 1 1 d . . .
C7 C 0.7731(4) 0.4413(3) 0.3096(3) 0.0275(9) Uani 1 1 d . . .
H7 H 0.7820 0.4758 0.3599 0.033 Uiso 1 1 calc R . .
C8 C 0.8008(4) 0.4713(3) 0.2292(3) 0.0348(11) Uani 1 1 d . . .
H8 H 0.8340 0.5290 0.2176 0.042 Uiso 1 1 calc R . .
C9 C 0.7701(4) 0.4003(3) 0.1703(3) 0.0316(10) Uani 1 1 d . . .
H9 H 0.7781 0.4020 0.1121 0.038 Uiso 1 1 calc R . .
C10 C 0.7250(4) 0.3256(3) 0.2138(3) 0.0241(9) Uani 1 1 d . . .
H10 H 0.6965 0.2690 0.1893 0.029 Uiso 1 1 calc R . .
N1 N 0.3763(3) 0.2951(2) 0.1087(2) 0.0196(7) Uani 1 1 d D . .
H1N H 0.399(5) 0.253(3) 0.133(3) 0.052(10) Uiso 1 1 d D . .
C11 C 0.3433(4) 0.2902(2) 0.0180(2) 0.0178(8) Uani 1 1 d . . .
C13 C 0.3687(4) 0.2398(3) -0.1195(3) 0.0231(8) Uani 1 1 d . . .
H13 H 0.4152 0.2116 -0.1534 0.028 Uiso 1 1 calc R . .
C12 C 0.4148(4) 0.2513(3) -0.0321(3) 0.0209(8) Uani 1 1 d . . .
C14 C 0.2570(4) 0.2682(3) -0.1590(3) 0.0225(8) Uani 1 1 d . . .
C15 C 0.1923(4) 0.3110(2) -0.1076(3) 0.0214(8) Uani 1 1 d . . .
H15 H 0.1182 0.3333 -0.1335 0.026 Uiso 1 1 calc R . .
C16 C 0.2323(4) 0.3224(3) -0.0198(2) 0.0191(8) Uani 1 1 d . . .
C17 C 0.5375(4) 0.2194(3) 0.0060(3) 0.0251(9) Uani 1 1 d . . .
H17 H 0.5621 0.2424 0.0661 0.030 Uiso 1 1 calc R . .
C18 C 0.6465(4) 0.2546(3) -0.0404(3) 0.0373(11) Uani 1 1 d . . .
H18A H 0.6286 0.2295 -0.0983 0.056 Uiso 1 1 calc R . .
H18B H 0.7266 0.2392 -0.0098 0.056 Uiso 1 1 calc R . .
H18C H 0.6540 0.3177 -0.0426 0.056 Uiso 1 1 calc R . .
C19 C 0.5201(4) 0.1207(3) 0.0086(3) 0.0351(11) Uani 1 1 d . . .
H19A H 0.4503 0.0999 0.0388 0.053 Uiso 1 1 calc R . .
H19B H 0.5992 0.1030 0.0381 0.053 Uiso 1 1 calc R . .
H19C H 0.4996 0.0961 -0.0496 0.053 Uiso 1 1 calc R . .
C20 C 0.2048(4) 0.2514(3) -0.2528(3) 0.0240(9) Uani 1 1 d . . .
H20 H 0.1453 0.2935 -0.2713 0.029 Uiso 1 1 calc R . .
C21 C 0.3087(5) 0.2628(4) -0.3077(3) 0.0506(15) Uani 1 1 d . . .
H21A H 0.3596 0.3206 -0.2965 0.076 Uiso 1 1 calc R . .
H21B H 0.2689 0.2562 -0.3679 0.076 Uiso 1 1 calc R . .
H21C H 0.3641 0.2190 -0.2938 0.076 Uiso 1 1 calc R . .
C22 C 0.1286(6) 0.1601(4) -0.2682(3) 0.0476(14) Uani 1 1 d . . .
H22A H 0.1862 0.1176 -0.2538 0.071 Uiso 1 1 calc R . .
H22B H 0.0881 0.1519 -0.3282 0.071 Uiso 1 1 calc R . .
H22C H 0.0628 0.1522 -0.2326 0.071 Uiso 1 1 calc R . .
C23 C 0.1542(4) 0.3680(3) 0.0322(3) 0.0220(8) Uani 1 1 d . . .
H23 H 0.1938 0.3665 0.0935 0.026 Uiso 1 1 calc R . .
C24 C 0.1593(4) 0.4624(3) 0.0086(3) 0.0312(10) Uani 1 1 d . . .
H24A H 0.2480 0.4916 0.0200 0.047 Uiso 1 1 calc R . .
H24B H 0.1091 0.4907 0.0425 0.047 Uiso 1 1 calc R . .
H24C H 0.1239 0.4656 -0.0520 0.047 Uiso 1 1 calc R . .
C25 C 0.0174(4) 0.3220(3) 0.0216(3) 0.0324(10) Uani 1 1 d . . .
H25A H -0.0257 0.3264 -0.0371 0.049 Uiso 1 1 calc R . .
H25B H -0.0273 0.3490 0.0603 0.049 Uiso 1 1 calc R . .
H25C H 0.0168 0.2609 0.0350 0.049 Uiso 1 1 calc R . .
N2 N 0.7055(4) 0.2936(2) 0.3641(2) 0.0252(8) Uani 1 1 d D A .
H2N H 0.649(5) 0.253(3) 0.347(4) 0.052(10) Uiso 1 1 d D . .
C26 C 0.7309(5) 0.3213(3) 0.4522(3) 0.0340(11) Uani 1 1 d . . .
C27A C 0.6503(12) 0.3406(8) 0.5024(7) 0.024(2) Uani 0.503(9) 1 d P A 1
C28A C 0.6904(12) 0.3630(7) 0.5885(6) 0.025(2) Uani 0.503(9) 1 d P A 1
H28A H 0.6277 0.3698 0.6218 0.030 Uiso 0.503(9) 1 calc PR A 1
C29A C 0.8160(12) 0.3756(7) 0.6272(6) 0.027(2) Uani 0.503(9) 1 d P A 1
C30A C 0.9080(11) 0.3663(6) 0.5785(6) 0.022(2) Uani 0.503(9) 1 d P A 1
H30A H 0.9971 0.3793 0.5996 0.026 Uiso 0.503(9) 1 calc PR A 1
C32A C 0.5127(11) 0.3275(8) 0.4595(7) 0.028(2) Uani 0.503(9) 1 d P A 1
H32 H 0.5106 0.3374 0.3976 0.033 Uiso 0.503(9) 1 calc PR A 1
C33A C 0.4347(11) 0.3899(8) 0.4920(9) 0.045(3) Uani 0.503(9) 1 d P A 1
H33A H 0.4363 0.3825 0.5530 0.068 Uiso 0.503(9) 1 calc PR A 1
H33B H 0.3463 0.3777 0.4615 0.068 Uiso 0.503(9) 1 calc PR A 1
H33C H 0.4714 0.4496 0.4823 0.068 Uiso 0.503(9) 1 calc PR A 1
C34A C 0.4485(12) 0.2346(9) 0.4681(10) 0.041(3) Uani 0.503(9) 1 d P A 1
H34A H 0.5009 0.1943 0.4505 0.061 Uiso 0.503(9) 1 calc PR A 1
H34B H 0.3640 0.2247 0.4318 0.061 Uiso 0.503(9) 1 calc PR A 1
H34C H 0.4396 0.2251 0.5274 0.061 Uiso 0.503(9) 1 calc PR A 1
C35A C 0.8578(9) 0.4020(7) 0.7214(7) 0.030(2) Uani 0.503(9) 1 d P A 1
H35 H 0.9476 0.3912 0.7389 0.036 Uiso 0.503(9) 1 calc PR A 1
C36A C 0.8584(9) 0.4986(7) 0.7348(6) 0.033(2) Uani 0.503(9) 1 d P A 1
H36A H 0.9191 0.5315 0.7033 0.050 Uiso 0.503(9) 1 calc PR A 1
H36B H 0.8838 0.5143 0.7955 0.050 Uiso 0.503(9) 1 calc PR A 1
H36C H 0.7728 0.5121 0.7142 0.050 Uiso 0.503(9) 1 calc PR A 1
C37A C 0.7769(10) 0.3477(8) 0.7763(8) 0.044(3) Uani 0.503(9) 1 d P A 1
H37A H 0.6891 0.3595 0.7631 0.065 Uiso 0.503(9) 1 calc PR A 1
H37B H 0.8118 0.3624 0.8364 0.065 Uiso 0.503(9) 1 calc PR A 1
H37C H 0.7777 0.2863 0.7650 0.065 Uiso 0.503(9) 1 calc PR A 1
C27B C 0.6065(11) 0.3131(9) 0.4861(7) 0.022(2) Uani 0.497(9) 1 d P A 2
C28B C 0.6243(10) 0.3255(8) 0.5752(6) 0.028(2) Uani 0.497(9) 1 d P A 2
H28B H 0.5515 0.3227 0.6016 0.034 Uiso 0.497(9) 1 calc PR A 2
C29B C 0.7448(11) 0.3417(7) 0.6253(7) 0.026(2) Uani 0.497(9) 1 d P A 2
C30B C 0.8508(11) 0.3444(7) 0.5859(6) 0.024(2) Uani 0.497(9) 1 d P A 2
H30B H 0.9310 0.3529 0.6232 0.028 Uiso 0.497(9) 1 calc PR A 2
C32B C 0.4727(10) 0.2926(8) 0.4354(7) 0.023(2) Uani 0.497(9) 1 d P A 2
H32 H 0.4794 0.2905 0.3739 0.027 Uiso 0.497(9) 1 calc PR A 2
C33B C 0.3941(10) 0.3640(7) 0.4485(8) 0.032(2) Uani 0.497(9) 1 d P A 2
H33D H 0.3096 0.3508 0.4124 0.048 Uiso 0.497(9) 1 calc PR A 2
H33E H 0.4380 0.4198 0.4333 0.048 Uiso 0.497(9) 1 calc PR A 2
H33F H 0.3846 0.3668 0.5083 0.048 Uiso 0.497(9) 1 calc PR A 2
C34B C 0.4061(13) 0.2057(8) 0.4561(9) 0.034(3) Uani 0.497(9) 1 d P A 2
H34D H 0.4583 0.1614 0.4483 0.051 Uiso 0.497(9) 1 calc PR A 2
H34E H 0.3231 0.1920 0.4183 0.051 Uiso 0.497(9) 1 calc PR A 2
H34F H 0.3934 0.2070 0.5152 0.051 Uiso 0.497(9) 1 calc PR A 2
C35B C 0.7595(9) 0.3503(8) 0.7209(7) 0.043(3) Uani 0.497(9) 1 d P A 2
H35 H 0.6725 0.3473 0.7354 0.052 Uiso 0.497(9) 1 calc PR A 2
C36B C 0.8212(10) 0.2741(9) 0.7646(7) 0.051(4) Uani 0.497(9) 1 d P A 2
H36D H 0.9104 0.2800 0.7573 0.076 Uiso 0.497(9) 1 calc PR A 2
H36E H 0.7744 0.2190 0.7386 0.076 Uiso 0.497(9) 1 calc PR A 2
H36F H 0.8175 0.2757 0.8254 0.076 Uiso 0.497(9) 1 calc PR A 2
C37B C 0.8383(12) 0.4351(10) 0.7566(9) 0.055(4) Uani 0.497(9) 1 d P A 2
H37D H 0.9171 0.4453 0.7331 0.083 Uiso 0.497(9) 1 calc PR A 2
H37E H 0.8595 0.4329 0.8186 0.083 Uiso 0.497(9) 1 calc PR A 2
H37F H 0.7894 0.4823 0.7413 0.083 Uiso 0.497(9) 1 calc PR A 2
C31 C 0.8565(6) 0.3360(3) 0.4952(3) 0.0409(13) Uani 1 1 d . A .
C38 C 0.9684(5) 0.3262(3) 0.4523(3) 0.0399(12) Uani 1 1 d . . .
H38 H 0.9440 0.3207 0.3890 0.048 Uiso 1 1 calc R A 1
C39 C 1.0383(7) 0.2541(4) 0.4895(4) 0.064(2) Uani 1 1 d . A .
H39A H 1.0722 0.2672 0.5499 0.096 Uiso 1 1 calc R . .
H39B H 1.1088 0.2493 0.4595 0.096 Uiso 1 1 calc R . .
H39C H 0.9790 0.1993 0.4830 0.096 Uiso 1 1 calc R . .
C40A C 1.0583(10) 0.4065(7) 0.4815(8) 0.038(3) Uiso 0.505(18) 1 d P A 1
H40A H 1.0774 0.4096 0.5438 0.057 Uiso 0.505(18) 1 calc PR A 1
H40B H 1.0194 0.4567 0.4607 0.057 Uiso 0.505(18) 1 calc PR A 1
H40C H 1.1374 0.4064 0.4594 0.057 Uiso 0.505(18) 1 calc PR A 1
C40B C 1.0674(9) 0.4125(6) 0.4303(7) 0.032(3) Uiso 0.495(18) 1 d P A 2
H40D H 1.0187 0.4510 0.3946 0.048 Uiso 0.495(18) 1 calc PR A 2
H40E H 1.1306 0.3939 0.4001 0.048 Uiso 0.495(18) 1 calc PR A 2
H40F H 1.1111 0.4434 0.4834 0.048 Uiso 0.495(18) 1 calc PR A 2
Fe2 Fe 0.0000 0.0000 0.0000 0.01846(18) Uani 1 2 d S . .
C41 C 0.1817(4) 0.0535(3) 0.0701(3) 0.0198(8) Uani 1 1 d . . .
C42 C 0.1641(4) 0.0816(3) -0.0150(3) 0.0212(8) Uani 1 1 d . . .
H42 H 0.1675 0.1399 -0.0319 0.025 Uiso 1 1 calc R . .
C43 C 0.1405(4) 0.0069(3) -0.0707(3) 0.0234(8) Uani 1 1 d . . .
H43 H 0.1271 0.0069 -0.1310 0.028 Uiso 1 1 calc R . .
C44 C 0.1407(4) -0.0672(3) -0.0199(3) 0.0244(9) Uani 1 1 d . . .
H44 H 0.1282 -0.1254 -0.0405 0.029 Uiso 1 1 calc R . .
C45 C 0.1629(4) -0.0393(3) 0.0672(3) 0.0211(8) Uani 1 1 d . . .
H45 H 0.1648 -0.0756 0.1147 0.025 Uiso 1 1 calc R . .
N3 N 0.2211(3) 0.1078(2) 0.1429(2) 0.0204(7) Uani 1 1 d D . .
H3N H 0.194(5) 0.153(3) 0.133(4) 0.052(10) Uiso 1 1 d D . .
C46 C 0.2145(4) 0.0749(3) 0.2254(2) 0.0209(8) Uani 1 1 d . . .
C47 C 0.1180(4) 0.0924(2) 0.2694(3) 0.0206(8) Uani 1 1 d . . .
C48 C 0.1133(4) 0.0570(3) 0.3488(3) 0.0269(9) Uani 1 1 d . . .
H48 H 0.0486 0.0688 0.3785 0.032 Uiso 1 1 calc R . .
C49 C 0.1994(4) 0.0052(3) 0.3859(3) 0.0281(9) Uani 1 1 d . . .
C50 C 0.2969(4) -0.0085(3) 0.3426(3) 0.0274(9) Uani 1 1 d . . .
H50 H 0.3581 -0.0427 0.3678 0.033 Uiso 1 1 calc R . .
C51 C 0.3071(4) 0.0265(3) 0.2633(3) 0.0230(8) Uani 1 1 d . . .
C52 C 0.0240(4) 0.1507(3) 0.2308(3) 0.0230(8) Uani 1 1 d . . .
H52 H 0.0063 0.1398 0.1678 0.028 Uiso 1 1 calc R . .
C53 C 0.0833(4) 0.2464(3) 0.2481(3) 0.0287(9) Uani 1 1 d . . .
H53A H 0.1054 0.2584 0.3096 0.043 Uiso 1 1 calc R . .
H53B H 0.0218 0.2831 0.2227 0.043 Uiso 1 1 calc R . .
H53C H 0.1605 0.2587 0.2230 0.043 Uiso 1 1 calc R . .
C54 C -0.1038(4) 0.1334(3) 0.2618(3) 0.0305(10) Uani 1 1 d . . .
H54A H -0.1387 0.0717 0.2540 0.046 Uiso 1 1 calc R . .
H54B H -0.1637 0.1672 0.2289 0.046 Uiso 1 1 calc R . .
H54C H -0.0908 0.1504 0.3221 0.046 Uiso 1 1 calc R . .
C55 C 0.1884(5) -0.0320(3) 0.4724(3) 0.0375(12) Uani 1 1 d . . .
H55 H 0.0974 -0.0591 0.4695 0.045 Uiso 1 1 calc R . .
C56 C 0.2696(7) -0.1021(4) 0.4974(3) 0.0572(18) Uani 1 1 d . . .
H56A H 0.2417 -0.1513 0.4567 0.086 Uiso 1 1 calc R . .
H56B H 0.2599 -0.1212 0.5544 0.086 Uiso 1 1 calc R . .
H56C H 0.3593 -0.0790 0.4971 0.086 Uiso 1 1 calc R . .
C57 C 0.2182(6) 0.0388(4) 0.5424(3) 0.0516(15) Uani 1 1 d . . .
H57A H 0.3099 0.0612 0.5530 0.077 Uiso 1 1 calc R . .
H57B H 0.1936 0.0147 0.5946 0.077 Uiso 1 1 calc R . .
H57C H 0.1703 0.0859 0.5245 0.077 Uiso 1 1 calc R . .
C58 C 0.4220(4) 0.0182(3) 0.2217(3) 0.0265(9) Uani 1 1 d . . .
H58 H 0.3936 0.0173 0.1587 0.032 Uiso 1 1 calc R . .
C59 C 0.4806(5) -0.0630(3) 0.2444(3) 0.0355(11) Uani 1 1 d . . .
H59A H 0.5515 -0.0647 0.2140 0.053 Uiso 1 1 calc R . .
H59B H 0.4157 -0.1143 0.2280 0.053 Uiso 1 1 calc R . .
H59C H 0.5123 -0.0623 0.3058 0.053 Uiso 1 1 calc R . .
C60 C 0.5228(4) 0.0980(3) 0.2470(3) 0.0344(10) Uani 1 1 d . . .
H60A H 0.4855 0.1501 0.2312 0.052 Uiso 1 1 calc R . .
H60B H 0.5945 0.0956 0.2175 0.052 Uiso 1 1 calc R . .
H60C H 0.5532 0.0995 0.3086 0.052 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'
Fe Fe 0.3463 0.8444 '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'
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
C3 Fe1 C9 157.8(2) . .
C3 Fe1 C8 122.2(2) . .
C9 Fe1 C8 40.7(2) . .
C3 Fe1 C4 40.8(2) . .
C9 Fe1 C4 120.9(2) . .
C8 Fe1 C4 105.0(2) . .
C3 Fe1 C5 68.5(2) . .
C9 Fe1 C5 105.41(19) . .
C8 Fe1 C5 119.61(18) . .
C4 Fe1 C5 40.60(18) . .
C3 Fe1 C7 107.76(19) . .
C9 Fe1 C7 68.69(19) . .
C8 Fe1 C7 41.01(17) . .
C4 Fe1 C7 121.26(19) . .
C5 Fe1 C7 156.24(17) . .
C3 Fe1 C10 159.95(19) . .
C9 Fe1 C10 40.86(17) . .
C8 Fe1 C10 68.21(19) . .
C4 Fe1 C10 158.6(2) . .
C5 Fe1 C10 123.62(18) . .
C7 Fe1 C10 67.80(18) . .
C3 Fe1 C2 40.95(19) . .
C9 Fe1 C2 158.45(19) . .
C8 Fe1 C2 160.57(19) . .
C4 Fe1 C2 68.2(2) . .
C5 Fe1 C2 67.90(18) . .
C7 Fe1 C2 125.65(18) . .
C10 Fe1 C2 124.54(17) . .
C3 Fe1 C1 68.03(18) . .
C9 Fe1 C1 121.97(18) . .
C8 Fe1 C1 156.18(18) . .
C4 Fe1 C1 67.71(18) . .
C5 Fe1 C1 40.19(16) . .
C7 Fe1 C1 162.15(17) . .
C10 Fe1 C1 109.82(17) . .
C2 Fe1 C1 39.92(16) . .
C3 Fe1 C6 124.39(19) . .
C9 Fe1 C6 67.78(16) . .
C8 Fe1 C6 67.53(17) . .
C4 Fe1 C6 158.11(18) . .
C5 Fe1 C6 161.12(17) . .
C7 Fe1 C6 39.73(16) . .
C10 Fe1 C6 39.88(16) . .
C2 Fe1 C6 111.59(16) . .
C1 Fe1 C6 127.21(16) . .
N1 C1 C2 125.4(4) . .
N1 C1 C5 126.2(4) . .
C2 C1 C5 108.3(4) . .
N1 C1 Fe1 130.1(3) . .
C2 C1 Fe1 69.4(2) . .
C5 C1 Fe1 68.8(2) . .
C1 C2 C3 107.6(4) . .
C1 C2 Fe1 70.6(2) . .
C3 C2 Fe1 67.9(3) . .
C1 C2 H2 126.2 . .
C3 C2 H2 126.2 . .
Fe1 C2 H2 126.8 . .
C4 C3 C2 108.0(4) . .
C4 C3 Fe1 70.3(3) . .
C2 C3 Fe1 71.2(2) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
Fe1 C3 H3 124.2 . .
C3 C4 C5 108.1(4) . .
C3 C4 Fe1 69.0(3) . .
C5 C4 Fe1 70.2(2) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
Fe1 C4 H4 126.5 . .
C4 C5 C1 107.9(4) . .
C4 C5 Fe1 69.2(3) . .
C1 C5 Fe1 71.0(2) . .
C4 C5 H5 126.1 . .
C1 C5 H5 126.1 . .
Fe1 C5 H5 125.3 . .
N2 C6 C7 127.4(4) . .
N2 C6 C10 124.7(4) . .
C7 C6 C10 107.8(4) . .
N2 C6 Fe1 132.7(3) . .
C7 C6 Fe1 68.1(2) . .
C10 C6 Fe1 68.0(2) . .
C6 C7 C8 107.8(4) . .
C6 C7 Fe1 72.2(2) . .
C8 C7 Fe1 68.4(2) . .
C6 C7 H7 126.1 . .
C8 C7 H7 126.1 . .
Fe1 C7 H7 124.9 . .
C9 C8 C7 108.3(4) . .
C9 C8 Fe1 69.4(3) . .
C7 C8 Fe1 70.6(2) . .
C9 C8 H8 125.9 . .
C7 C8 H8 125.9 . .
Fe1 C8 H8 125.6 . .
C8 C9 C10 107.9(4) . .
C8 C9 Fe1 69.8(3) . .
C10 C9 Fe1 70.9(2) . .
C8 C9 H9 126.1 . .
C10 C9 H9 126.1 . .
Fe1 C9 H9 124.8 . .
C6 C10 C9 108.2(4) . .
C6 C10 Fe1 72.1(2) . .
C9 C10 Fe1 68.2(3) . .
C6 C10 H10 125.9 . .
C9 C10 H10 125.9 . .
Fe1 C10 H10 125.3 . .
C1 N1 C11 118.9(3) . .
C1 N1 H1N 116(4) . .
C11 N1 H1N 118(4) . .
C12 C11 C16 120.7(4) . .
C12 C11 N1 121.7(3) . .
C16 C11 N1 117.6(3) . .
C14 C13 C12 122.6(4) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C13 C12 C11 118.5(4) . .
C13 C12 C17 119.6(4) . .
C11 C12 C17 122.0(4) . .
C13 C14 C15 117.2(4) . .
C13 C14 C20 122.0(4) . .
C15 C14 C20 120.8(4) . .
C16 C15 C14 122.6(4) . .
C16 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C15 C16 C11 118.3(4) . .
C15 C16 C23 119.3(3) . .
C11 C16 C23 122.3(3) . .
C12 C17 C19 112.0(4) . .
C12 C17 C18 111.5(4) . .
C19 C17 C18 111.1(4) . .
C12 C17 H17 107.4 . .
C19 C17 H17 107.4 . .
C18 C17 H17 107.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C14 C20 C22 110.2(4) . .
C14 C20 C21 113.1(4) . .
C22 C20 C21 109.2(4) . .
C14 C20 H20 108.1 . .
C22 C20 H20 108.1 . .
C21 C20 H20 108.1 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C24 111.1(4) . .
C25 C23 C16 111.6(4) . .
C24 C23 C16 110.5(3) . .
C25 C23 H23 107.8 . .
C24 C23 H23 107.8 . .
C16 C23 H23 107.8 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C6 N2 C26 121.7(4) . .
C6 N2 H2N 112(4) . .
C26 N2 H2N 120(4) . .
C27A C26 C31 111.2(6) . .
C27A C26 N2 129.9(7) . .
C31 C26 N2 118.9(4) . .
C27A C26 C27B 23.4(5) . .
C31 C26 C27B 130.2(6) . .
N2 C26 C27B 109.9(6) . .
C26 C27A C28A 122.5(10) . .
C26 C27A C32A 114.1(9) . .
C28A C27A C32A 123.2(11) . .
C29A C28A C27A 123.1(10) . .
C29A C28A H28A 118.5 . .
C27A C28A H28A 118.5 . .
C28A C29A C30A 118.6(9) . .
C28A C29A C35A 122.1(10) . .
C30A C29A C35A 119.3(9) . .
C29A C30A C31 113.4(9) . .
C29A C30A H30A 123.3 . .
C31 C30A H30A 123.3 . .
C27A C32A C34A 110.9(10) . .
C27A C32A C33A 113.9(10) . .
C34A C32A C33A 109.1(10) . .
C27A C32A H32 107.6 . .
C34A C32A H32 107.6 . .
C33A C32A H32 107.6 . .
C37A C35A C36A 112.0(10) . .
C37A C35A C29A 111.8(9) . .
C36A C35A C29A 110.4(8) . .
C37A C35A H35 107.4 . .
C36A C35A H35 107.4 . .
C29A C35A H35 107.4 . .
C28B C27B C32B 119.5(10) . .
C28B C27B C26 113.4(9) . .
C32B C27B C26 127.1(9) . .
C29B C28B C27B 122.0(9) . .
C29B C28B H28B 119.0 . .
C27B C28B H28B 119.0 . .
C28B C29B C30B 118.4(9) . .
C28B C29B C35B 120.3(8) . .
C30B C29B C35B 121.2(10) . .
C29B C30B C31 129.5(9) . .
C29B C30B H30B 115.3 . .
C31 C30B H30B 115.3 . .
C34B C32B C27B 111.6(9) . .
C34B C32B C33B 110.8(9) . .
C27B C32B C33B 111.1(10) . .
C34B C32B H32 107.7 . .
C27B C32B H32 107.7 . .
C33B C32B H32 107.7 . .
C32B C33B H33D 109.5 . .
C32B C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
C32B C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
C32B C34B H34D 109.5 . .
C32B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C32B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
C37B C35B C29B 112.7(11) . .
C37B C35B C36B 109.1(10) . .
C29B C35B C36B 110.8(9) . .
C37B C35B H35 108.0 . .
C29B C35B H35 108.0 . .
C36B C35B H35 108.0 . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C35B C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C35B C37B H37D 109.5 . .
C35B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C35B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
C26 C31 C30A 130.7(7) . .
C26 C31 C30B 106.4(6) . .
C30A C31 C30B 27.6(4) . .
C26 C31 C38 122.6(4) . .
C30A C31 C38 106.6(6) . .
C30B C31 C38 130.0(6) . .
C40A C38 C31 101.9(6) . .
C40A C38 C39 104.3(6) . .
C31 C38 C39 112.1(5) . .
C40A C38 C40B 30.4(5) . .
C31 C38 C40B 121.0(5) . .
C39 C38 C40B 112.6(6) . .
C40A C38 H38 112.6 . .
C31 C38 H38 112.6 . .
C39 C38 H38 112.6 . .
C40B C38 H38 82.7 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40A H40A 109.5 . .
C38 C40A H40B 109.5 . .
C38 C40A H40C 109.5 . .
C38 C40B H40D 109.5 . .
C38 C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
C38 C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
C43 Fe2 C43 180.0 2 .
C43 Fe2 C44 40.71(16) 2 2
C43 Fe2 C44 139.29(16) . 2
C43 Fe2 C44 139.29(16) 2 .
C43 Fe2 C44 40.71(16) . .
C44 Fe2 C44 180.0 2 .
C43 Fe2 C42 40.76(16) 2 2
C43 Fe2 C42 139.24(16) . 2
C44 Fe2 C42 68.14(17) 2 2
C44 Fe2 C42 111.85(17) . 2
C43 Fe2 C42 139.24(16) 2 .
C43 Fe2 C42 40.76(16) . .
C44 Fe2 C42 111.86(17) 2 .
C44 Fe2 C42 68.15(17) . .
C42 Fe2 C42 180.0 2 .
C43 Fe2 C45 68.37(16) 2 2
C43 Fe2 C45 111.63(16) . 2
C44 Fe2 C45 40.53(16) 2 2
C44 Fe2 C45 139.47(16) . 2
C42 Fe2 C45 67.85(15) 2 2
C42 Fe2 C45 112.16(15) . 2
C43 Fe2 C45 111.63(16) 2 .
C43 Fe2 C45 68.37(16) . .
C44 Fe2 C45 139.47(16) 2 .
C44 Fe2 C45 40.53(16) . .
C42 Fe2 C45 112.16(15) 2 .
C42 Fe2 C45 67.84(15) . .
C45 Fe2 C45 180.0 2 .
C43 Fe2 C41 112.55(16) 2 .
C43 Fe2 C41 67.45(16) . .
C44 Fe2 C41 112.72(16) 2 .
C44 Fe2 C41 67.28(16) . .
C42 Fe2 C41 140.30(15) 2 .
C42 Fe2 C41 39.70(15) . .
C45 Fe2 C41 140.00(15) 2 .
C45 Fe2 C41 40.00(15) . .
C43 Fe2 C41 67.45(16) 2 2
C43 Fe2 C41 112.55(16) . 2
C44 Fe2 C41 67.28(16) 2 2
C44 Fe2 C41 112.72(16) . 2
C42 Fe2 C41 39.70(15) 2 2
C42 Fe2 C41 140.31(15) . 2
C45 Fe2 C41 40.00(15) 2 2
C45 Fe2 C41 140.00(15) . 2
C41 Fe2 C41 180.0 . 2
N3 C41 C42 125.3(4) . .
N3 C41 C45 126.6(4) . .
C42 C41 C45 107.9(4) . .
N3 C41 Fe2 133.3(3) . .
C42 C41 Fe2 68.1(2) . .
C45 C41 Fe2 68.2(2) . .
C41 C42 C43 108.1(4) . .
C41 C42 Fe2 72.2(2) . .
C43 C42 Fe2 68.4(2) . .
C41 C42 H42 125.9 . .
C43 C42 H42 125.9 . .
Fe2 C42 H42 125.0 . .
C44 C43 C42 107.9(4) . .
C44 C43 Fe2 70.0(2) . .
C42 C43 Fe2 70.8(2) . .
C44 C43 H43 126.0 . .
C42 C43 H43 126.0 . .
Fe2 C43 H43 124.8 . .
C43 C44 C45 108.4(4) . .
C43 C44 Fe2 69.3(2) . .
C45 C44 Fe2 70.8(2) . .
C43 C44 H44 125.8 . .
C45 C44 H44 125.8 . .
Fe2 C44 H44 125.7 . .
C44 C45 C41 107.6(4) . .
C44 C45 Fe2 68.6(2) . .
C41 C45 Fe2 71.8(2) . .
C44 C45 H45 126.2 . .
C41 C45 H45 126.2 . .
Fe2 C45 H45 124.9 . .
C41 N3 C46 120.8(3) . .
C41 N3 H3N 108(4) . .
C46 N3 H3N 115(4) . .
C51 C46 C47 120.2(4) . .
C51 C46 N3 119.1(4) . .
C47 C46 N3 120.8(4) . .
C48 C47 C46 118.7(4) . .
C48 C47 C52 121.3(4) . .
C46 C47 C52 119.9(3) . .
C49 C48 C47 122.3(4) . .
C49 C48 H48 118.8 . .
C47 C48 H48 118.8 . .
C48 C49 C50 117.9(4) . .
C48 C49 C55 119.7(4) . .
C50 C49 C55 122.4(4) . .
C51 C50 C49 122.1(4) . .
C51 C50 H50 119.0 . .
C49 C50 H50 119.0 . .
C50 C51 C46 118.7(4) . .
C50 C51 C58 120.9(4) . .
C46 C51 C58 120.3(4) . .
C47 C52 C54 113.6(3) . .
C47 C52 C53 110.5(3) . .
C54 C52 C53 109.7(4) . .
C47 C52 H52 107.6 . .
C54 C52 H52 107.6 . .
C53 C52 H52 107.6 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C49 114.3(4) . .
C56 C55 C57 109.6(5) . .
C49 C55 C57 111.6(4) . .
C56 C55 H55 107.0 . .
C49 C55 H55 107.0 . .
C57 C55 H55 107.0 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C60 C58 C59 109.5(4) . .
C60 C58 C51 108.5(4) . .
C59 C58 C51 114.3(4) . .
C60 C58 H58 108.1 . .
C59 C58 H58 108.1 . .
C51 C58 H58 108.1 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C3 2.024(5) .
Fe1 C9 2.028(5) .
Fe1 C8 2.033(4) .
Fe1 C4 2.041(4) .
Fe1 C5 2.054(4) .
Fe1 C7 2.063(4) .
Fe1 C10 2.064(4) .
Fe1 C2 2.068(4) .
Fe1 C1 2.083(4) .
Fe1 C6 2.117(4) .
C1 N1 1.416(5) .
C1 C2 1.417(6) .
C1 C5 1.422(6) .
C2 C3 1.432(7) .
C2 H2 0.9500 .
C3 C4 1.415(8) .
C3 H3 0.9500 .
C4 C5 1.421(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 N2 1.393(5) .
C6 C7 1.422(6) .
C6 C10 1.427(6) .
C7 C8 1.435(6) .
C7 H7 0.9500 .
C8 C9 1.413(7) .
C8 H8 0.9500 .
C9 C10 1.429(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
N1 C11 1.431(5) .
N1 H1N 0.81(4) .
C11 C12 1.404(5) .
C11 C16 1.409(5) .
C13 C14 1.395(6) .
C13 C12 1.399(6) .
C13 H13 0.9500 .
C12 C17 1.514(5) .
C14 C15 1.399(6) .
C14 C20 1.512(6) .
C15 C16 1.398(6) .
C15 H15 0.9500 .
C16 C23 1.529(5) .
C17 C19 1.529(6) .
C17 C18 1.532(6) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.529(7) .
C20 C21 1.532(6) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.517(6) .
C23 C24 1.523(6) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
N2 C26 1.438(6) .
N2 H2N 0.82(4) .
C26 C27A 1.348(13) .
C26 C31 1.389(7) .
C26 C27B 1.523(13) .
C27A C28A 1.394(15) .
C27A C32A 1.503(14) .
C28A C29A 1.369(14) .
C28A H28A 0.9500 .
C29A C30A 1.390(14) .
C29A C35A 1.529(14) .
C30A C31 1.400(10) .
C30A H30A 0.9500 .
C32A C34A 1.529(15) .
C32A C33A 1.530(16) .
C32A H32 1.0000 .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A C37A 1.518(14) .
C35A C36A 1.526(14) .
C35A H35 1.0000 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C27B C28B 1.411(14) .
C27B C32B 1.511(14) .
C28B C29B 1.387(13) .
C28B H28B 0.9500 .
C29B C30B 1.395(13) .
C29B C35B 1.511(15) .
C30B C31 1.469(11) .
C30B H30B 0.9500 .
C32B C34B 1.504(14) .
C32B C33B 1.539(14) .
C32B H32 1.0000 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35B C37B 1.511(18) .
C35B C36B 1.563(17) .
C35B H35 1.0000 .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C31 C38 1.518(8) .
C38 C40A 1.481(11) .
C38 C39 1.519(6) .
C38 C40B 1.667(11) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
Fe2 C43 2.035(4) 2
Fe2 C43 2.035(4) .
Fe2 C44 2.044(4) 2
Fe2 C44 2.044(4) .
Fe2 C42 2.067(4) 2
Fe2 C42 2.067(4) .
Fe2 C45 2.072(4) 2
Fe2 C45 2.072(4) .
Fe2 C41 2.121(4) .
Fe2 C41 2.121(4) 2
C41 N3 1.401(5) .
C41 C42 1.423(5) .
C41 C45 1.435(6) .
C42 C43 1.429(6) .
C42 H42 0.9500 .
C43 C44 1.419(6) .
C43 H43 0.9500 .
C44 C45 1.426(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
N3 C46 1.427(5) .
N3 H3N 0.81(4) .
C46 C51 1.402(5) .
C46 C47 1.414(5) .
C47 C48 1.395(6) .
C47 C52 1.522(5) .
C48 C49 1.385(6) .
C48 H48 0.9500 .
C49 C50 1.399(6) .
C49 C55 1.520(6) .
C50 C51 1.399(6) .
C50 H50 0.9500 .
C51 C58 1.528(6) .
C52 C54 1.531(6) .
C52 C53 1.538(6) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.520(7) .
C55 C57 1.528(7) .
C55 H55 1.0000 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C60 1.524(6) .
C58 C59 1.525(6) .
C58 H58 1.0000 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 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
C3 Fe1 C1 N1 -157.6(4) .
C9 Fe1 C1 N1 44.8(4) .
C8 Fe1 C1 N1 81.8(6) .
C4 Fe1 C1 N1 158.2(4) .
C5 Fe1 C1 N1 120.1(5) .
C7 Fe1 C1 N1 -77.9(7) .
C10 Fe1 C1 N1 1.0(4) .
C2 Fe1 C1 N1 -119.5(5) .
C6 Fe1 C1 N1 -40.3(5) .
C3 Fe1 C1 C2 -38.1(3) .
C9 Fe1 C1 C2 164.3(3) .
C8 Fe1 C1 C2 -158.7(4) .
C4 Fe1 C1 C2 -82.2(3) .
C5 Fe1 C1 C2 -120.4(4) .
C7 Fe1 C1 C2 41.6(7) .
C10 Fe1 C1 C2 120.6(3) .
C6 Fe1 C1 C2 79.2(3) .
C3 Fe1 C1 C5 82.3(3) .
C9 Fe1 C1 C5 -75.3(3) .
C8 Fe1 C1 C5 -38.3(6) .
C4 Fe1 C1 C5 38.2(3) .
C7 Fe1 C1 C5 162.0(5) .
C10 Fe1 C1 C5 -119.0(3) .
C2 Fe1 C1 C5 120.4(4) .
C6 Fe1 C1 C5 -160.4(3) .
N1 C1 C2 C3 -176.7(4) .
C5 C1 C2 C3 0.1(5) .
Fe1 C1 C2 C3 58.0(3) .
N1 C1 C2 Fe1 125.3(4) .
C5 C1 C2 Fe1 -57.9(3) .
C3 Fe1 C2 C1 119.2(4) .
C9 Fe1 C2 C1 -38.7(6) .
C8 Fe1 C2 C1 153.8(5) .
C4 Fe1 C2 C1 80.9(3) .
C5 Fe1 C2 C1 36.9(2) .
C7 Fe1 C2 C1 -165.5(2) .
C10 Fe1 C2 C1 -79.6(3) .
C6 Fe1 C2 C1 -122.7(3) .
C9 Fe1 C2 C3 -157.9(5) .
C8 Fe1 C2 C3 34.6(7) .
C4 Fe1 C2 C3 -38.3(3) .
C5 Fe1 C2 C3 -82.3(3) .
C7 Fe1 C2 C3 75.3(3) .
C10 Fe1 C2 C3 161.2(3) .
C1 Fe1 C2 C3 -119.2(4) .
C6 Fe1 C2 C3 118.1(3) .
C1 C2 C3 C4 1.2(5) .
Fe1 C2 C3 C4 60.9(3) .
C1 C2 C3 Fe1 -59.7(3) .
C9 Fe1 C3 C4 40.6(6) .
C8 Fe1 C3 C4 74.9(3) .
C5 Fe1 C3 C4 -37.5(3) .
C7 Fe1 C3 C4 117.6(3) .
C10 Fe1 C3 C4 -168.7(5) .
C2 Fe1 C3 C4 -118.0(4) .
C1 Fe1 C3 C4 -80.9(3) .
C6 Fe1 C3 C4 158.2(3) .
C9 Fe1 C3 C2 158.6(4) .
C8 Fe1 C3 C2 -167.1(3) .
C4 Fe1 C3 C2 118.0(4) .
C5 Fe1 C3 C2 80.6(3) .
C7 Fe1 C3 C2 -124.4(3) .
C10 Fe1 C3 C2 -50.6(6) .
C1 Fe1 C3 C2 37.2(3) .
C6 Fe1 C3 C2 -83.8(3) .
C2 C3 C4 C5 -2.0(5) .
Fe1 C3 C4 C5 59.5(3) .
C2 C3 C4 Fe1 -61.5(3) .
C9 Fe1 C4 C3 -163.3(3) .
C8 Fe1 C4 C3 -122.2(3) .
C5 Fe1 C4 C3 119.5(4) .
C7 Fe1 C4 C3 -80.9(3) .
C10 Fe1 C4 C3 169.3(5) .
C2 Fe1 C4 C3 38.5(3) .
C1 Fe1 C4 C3 81.7(3) .
C6 Fe1 C4 C3 -55.4(6) .
C3 Fe1 C4 C5 -119.5(4) .
C9 Fe1 C4 C5 77.1(3) .
C8 Fe1 C4 C5 118.2(3) .
C7 Fe1 C4 C5 159.5(3) .
C10 Fe1 C4 C5 49.8(6) .
C2 Fe1 C4 C5 -81.0(3) .
C1 Fe1 C4 C5 -37.8(3) .
C6 Fe1 C4 C5 -174.9(4) .
C3 C4 C5 C1 2.1(5) .
Fe1 C4 C5 C1 60.8(3) .
C3 C4 C5 Fe1 -58.7(3) .
N1 C1 C5 C4 175.5(4) .
C2 C1 C5 C4 -1.3(5) .
Fe1 C1 C5 C4 -59.6(3) .
N1 C1 C5 Fe1 -124.9(4) .
C2 C1 C5 Fe1 58.3(3) .
C3 Fe1 C5 C4 37.6(3) .
C9 Fe1 C5 C4 -119.8(3) .
C8 Fe1 C5 C4 -78.2(4) .
C7 Fe1 C5 C4 -47.8(6) .
C10 Fe1 C5 C4 -160.4(3) .
C2 Fe1 C5 C4 81.9(3) .
C1 Fe1 C5 C4 118.5(4) .
C6 Fe1 C5 C4 174.2(5) .
C3 Fe1 C5 C1 -80.9(3) .
C9 Fe1 C5 C1 121.7(3) .
C8 Fe1 C5 C1 163.3(3) .
C4 Fe1 C5 C1 -118.5(4) .
C7 Fe1 C5 C1 -166.4(4) .
C10 Fe1 C5 C1 81.0(3) .
C2 Fe1 C5 C1 -36.7(3) .
C6 Fe1 C5 C1 55.6(6) .
C3 Fe1 C6 N2 45.5(5) .
C9 Fe1 C6 N2 -155.8(5) .
C8 Fe1 C6 N2 160.0(5) .
C4 Fe1 C6 N2 86.1(7) .
C5 Fe1 C6 N2 -83.7(7) .
C7 Fe1 C6 N2 121.3(5) .
C10 Fe1 C6 N2 -117.5(5) .
C2 Fe1 C6 N2 1.0(5) .
C1 Fe1 C6 N2 -41.7(5) .
C3 Fe1 C6 C7 -75.8(3) .
C9 Fe1 C6 C7 82.9(3) .
C8 Fe1 C6 C7 38.7(3) .
C4 Fe1 C6 C7 -35.2(6) .
C5 Fe1 C6 C7 155.0(5) .
C10 Fe1 C6 C7 121.2(4) .
C2 Fe1 C6 C7 -120.3(3) .
C1 Fe1 C6 C7 -163.0(3) .
C3 Fe1 C6 C10 163.0(3) .
C9 Fe1 C6 C10 -38.3(3) .
C8 Fe1 C6 C10 -82.4(3) .
C4 Fe1 C6 C10 -156.4(5) .
C5 Fe1 C6 C10 33.8(6) .
C7 Fe1 C6 C10 -121.2(4) .
C2 Fe1 C6 C10 118.5(3) .
C1 Fe1 C6 C10 75.8(3) .
N2 C6 C7 C8 172.8(4) .
C10 C6 C7 C8 -2.9(5) .
Fe1 C6 C7 C8 -59.4(3) .
N2 C6 C7 Fe1 -127.8(4) .
C10 C6 C7 Fe1 56.4(3) .
C3 Fe1 C7 C6 122.8(3) .
C9 Fe1 C7 C6 -80.5(3) .
C8 Fe1 C7 C6 -118.2(4) .
C4 Fe1 C7 C6 165.4(3) .
C5 Fe1 C7 C6 -160.2(4) .
C10 Fe1 C7 C6 -36.3(2) .
C2 Fe1 C7 C6 81.1(3) .
C1 Fe1 C7 C6 49.5(7) .
C3 Fe1 C7 C8 -119.0(3) .
C9 Fe1 C7 C8 37.7(3) .
C4 Fe1 C7 C8 -76.4(4) .
C5 Fe1 C7 C8 -42.0(6) .
C10 Fe1 C7 C8 81.9(3) .
C2 Fe1 C7 C8 -160.7(3) .
C1 Fe1 C7 C8 167.7(5) .
C6 Fe1 C7 C8 118.2(4) .
C6 C7 C8 C9 2.3(5) .
Fe1 C7 C8 C9 -59.5(3) .
C6 C7 C8 Fe1 61.8(3) .
C3 Fe1 C8 C9 -160.9(3) .
C4 Fe1 C8 C9 -120.2(3) .
C5 Fe1 C8 C9 -78.9(3) .
C7 Fe1 C8 C9 119.1(4) .
C10 Fe1 C8 C9 38.4(3) .
C2 Fe1 C8 C9 173.0(5) .
C1 Fe1 C8 C9 -51.6(6) .
C6 Fe1 C8 C9 81.6(3) .
C3 Fe1 C8 C7 79.9(3) .
C9 Fe1 C8 C7 -119.1(4) .
C4 Fe1 C8 C7 120.7(3) .
C5 Fe1 C8 C7 161.9(3) .
C10 Fe1 C8 C7 -80.8(3) .
C2 Fe1 C8 C7 53.8(7) .
C1 Fe1 C8 C7 -170.7(4) .
C6 Fe1 C8 C7 -37.6(3) .
C7 C8 C9 C10 -0.8(5) .
Fe1 C8 C9 C10 -61.0(3) .
C7 C8 C9 Fe1 60.2(3) .
C3 Fe1 C9 C8 46.9(6) .
C4 Fe1 C9 C8 76.6(3) .
C5 Fe1 C9 C8 117.7(3) .
C7 Fe1 C9 C8 -38.0(3) .
C10 Fe1 C9 C8 -118.2(4) .
C2 Fe1 C9 C8 -173.6(4) .
C1 Fe1 C9 C8 158.1(3) .
C6 Fe1 C9 C8 -80.9(3) .
C3 Fe1 C9 C10 165.2(4) .
C8 Fe1 C9 C10 118.2(4) .
C4 Fe1 C9 C10 -165.2(3) .
C5 Fe1 C9 C10 -124.0(3) .
C7 Fe1 C9 C10 80.3(3) .
C2 Fe1 C9 C10 -55.4(6) .
C1 Fe1 C9 C10 -83.6(3) .
C6 Fe1 C9 C10 37.4(2) .
N2 C6 C10 C9 -173.4(4) .
C7 C6 C10 C9 2.5(5) .
Fe1 C6 C10 C9 58.9(3) .
N2 C6 C10 Fe1 127.6(4) .
C7 C6 C10 Fe1 -56.5(3) .
C8 C9 C10 C6 -1.0(5) .
Fe1 C9 C10 C6 -61.3(3) .
C8 C9 C10 Fe1 60.3(3) .
C3 Fe1 C10 C6 -44.8(6) .
C9 Fe1 C10 C6 118.8(4) .
C8 Fe1 C10 C6 80.6(3) .
C4 Fe1 C10 C6 155.8(5) .
C5 Fe1 C10 C6 -167.5(2) .
C7 Fe1 C10 C6 36.2(2) .
C2 Fe1 C10 C6 -82.7(3) .
C1 Fe1 C10 C6 -124.8(2) .
C3 Fe1 C10 C9 -163.6(5) .
C8 Fe1 C10 C9 -38.2(3) .
C4 Fe1 C10 C9 37.0(6) .
C5 Fe1 C10 C9 73.7(3) .
C7 Fe1 C10 C9 -82.6(3) .
C2 Fe1 C10 C9 158.5(3) .
C1 Fe1 C10 C9 116.3(3) .
C6 Fe1 C10 C9 -118.8(4) .
C2 C1 N1 C11 157.0(4) .
C5 C1 N1 C11 -19.2(6) .
Fe1 C1 N1 C11 -111.0(4) .
C1 N1 C11 C12 108.1(4) .
C1 N1 C11 C16 -74.8(5) .
C14 C13 C12 C11 2.2(6) .
C14 C13 C12 C17 -179.4(4) .
C16 C11 C12 C13 -4.3(6) .
N1 C11 C12 C13 172.7(4) .
C16 C11 C12 C17 177.4(4) .
N1 C11 C12 C17 -5.6(6) .
C12 C13 C14 C15 1.3(6) .
C12 C13 C14 C20 -176.8(4) .
C13 C14 C15 C16 -2.8(6) .
C20 C14 C15 C16 175.3(4) .
C14 C15 C16 C11 0.8(6) .
C14 C15 C16 C23 -178.4(4) .
C12 C11 C16 C15 2.8(6) .
N1 C11 C16 C15 -174.3(3) .
C12 C11 C16 C23 -177.9(4) .
N1 C11 C16 C23 5.0(5) .
C13 C12 C17 C19 -72.1(5) .
C11 C12 C17 C19 106.2(4) .
C13 C12 C17 C18 53.0(5) .
C11 C12 C17 C18 -128.7(4) .
C13 C14 C20 C22 81.9(5) .
C15 C14 C20 C22 -96.2(5) .
C13 C14 C20 C21 -40.7(6) .
C15 C14 C20 C21 141.3(4) .
C15 C16 C23 C25 58.0(5) .
C11 C16 C23 C25 -121.2(4) .
C15 C16 C23 C24 -66.1(5) .
C11 C16 C23 C24 114.6(4) .
C7 C6 N2 C26 -4.6(6) .
C10 C6 N2 C26 170.5(4) .
Fe1 C6 N2 C26 -98.4(5) .
C6 N2 C26 C27A 101.1(9) .
C6 N2 C26 C31 -75.3(6) .
C6 N2 C26 C27B 115.3(7) .
C31 C26 C27A C28A -6.4(13) .
N2 C26 C27A C28A 177.0(8) .
C27B C26 C27A C28A 141(3) .
C31 C26 C27A C32A 179.1(8) .
N2 C26 C27A C32A 2.5(14) .
C27B C26 C27A C32A -33.0(17) .
C26 C27A C28A C29A 6.6(17) .
C32A C27A C28A C29A -179.4(10) .
C27A C28A C29A C30A 0.5(16) .
C27A C28A C29A C35A 178.7(10) .
C28A C29A C30A C31 -6.1(13) .
C35A C29A C30A C31 175.7(8) .
C26 C27A C32A C34A 87.8(12) .
C28A C27A C32A C34A -86.7(14) .
C26 C27A C32A C33A -148.6(10) .
C28A C27A C32A C33A 36.9(16) .
C28A C29A C35A C37A 46.7(13) .
C30A C29A C35A C37A -135.1(10) .
C28A C29A C35A C36A -78.8(12) .
C30A C29A C35A C36A 99.4(11) .
C27A C26 C27B C28B -38.0(17) .
C31 C26 C27B C28B 2.5(14) .
N2 C26 C27B C28B 170.3(8) .
C27A C26 C27B C32B 143(3) .
C31 C26 C27B C32B -176.7(8) .
N2 C26 C27B C32B -8.9(13) .
C32B C27B C28B C29B 177.9(10) .
C26 C27B C28B C29B -1.3(16) .
C27B C28B C29B C30B -0.9(17) .
C27B C28B C29B C35B -177.0(11) .
C28B C29B C30B C31 2.9(17) .
C35B C29B C30B C31 179.0(10) .
C28B C27B C32B C34B -66.1(14) .
C26 C27B C32B C34B 113.0(13) .
C28B C27B C32B C33B 58.1(14) .
C26 C27B C32B C33B -122.7(11) .
C28B C29B C35B C37B -123.9(12) .
C30B C29B C35B C37B 60.1(15) .
C28B C29B C35B C36B 113.5(11) .
C30B C29B C35B C36B -62.4(14) .
C27A C26 C31 C30A -0.1(10) .
N2 C26 C31 C30A 176.9(7) .
C27B C26 C31 C30A -16.2(12) .
C27A C26 C31 C30B 15.1(9) .
N2 C26 C31 C30B -167.8(6) .
C27B C26 C31 C30B -1.0(10) .
C27A C26 C31 C38 -175.4(7) .
N2 C26 C31 C38 1.7(7) .
C27B C26 C31 C38 168.5(8) .
C29A C30A C31 C26 6.4(12) .
C29A C30A C31 C30B -26.6(11) .
C29A C30A C31 C38 -177.8(7) .
C29B C30B C31 C26 -1.9(13) .
C29B C30B C31 C30A 153(2) .
C29B C30B C31 C38 -170.3(9) .
C26 C31 C38 C40A 133.0(7) .
C30A C31 C38 C40A -43.2(7) .
C30B C31 C38 C40A -60.2(9) .
C26 C31 C38 C39 -116.0(6) .
C30A C31 C38 C39 67.7(7) .
C30B C31 C38 C39 50.8(9) .
C26 C31 C38 C40B 107.3(7) .
C30A C31 C38 C40B -68.9(8) .
C30B C31 C38 C40B -85.9(9) .
C43 Fe2 C41 N3 -23.1(4) 2
C43 Fe2 C41 N3 156.9(4) .
C44 Fe2 C41 N3 21.2(4) 2
C44 Fe2 C41 N3 -158.8(4) .
C42 Fe2 C41 N3 -61.5(5) 2
C42 Fe2 C41 N3 118.5(5) .
C45 Fe2 C41 N3 59.6(5) 2
C45 Fe2 C41 N3 -120.4(5) .
C41 Fe2 C41 N3 -8(6) 2
C43 Fe2 C41 C42 -141.6(2) 2
C43 Fe2 C41 C42 38.4(2) .
C44 Fe2 C41 C42 -97.3(3) 2
C44 Fe2 C41 C42 82.7(3) .
C42 Fe2 C41 C42 180.0 2
C45 Fe2 C41 C42 -58.9(3) 2
C45 Fe2 C41 C42 121.1(3) .
C41 Fe2 C41 C42 -127(6) 2
C43 Fe2 C41 C45 97.2(3) 2
C43 Fe2 C41 C45 -82.8(3) .
C44 Fe2 C41 C45 141.5(2) 2
C44 Fe2 C41 C45 -38.5(2) .
C42 Fe2 C41 C45 58.9(3) 2
C42 Fe2 C41 C45 -121.1(3) .
C45 Fe2 C41 C45 180.0 2
C41 Fe2 C41 C45 112(6) 2
N3 C41 C42 C43 172.3(4) .
C45 C41 C42 C43 -2.7(4) .
Fe2 C41 C42 C43 -59.3(3) .
N3 C41 C42 Fe2 -128.4(4) .
C45 C41 C42 Fe2 56.6(3) .
C43 Fe2 C42 C41 61.5(3) 2
C43 Fe2 C42 C41 -118.5(3) .
C44 Fe2 C42 C41 99.7(3) 2
C44 Fe2 C42 C41 -80.3(3) .
C42 Fe2 C42 C41 17(7) 2
C45 Fe2 C42 C41 143.6(2) 2
C45 Fe2 C42 C41 -36.4(2) .
C41 Fe2 C42 C41 180.0 2
C43 Fe2 C42 C43 180.0 2
C44 Fe2 C42 C43 -141.8(2) 2
C44 Fe2 C42 C43 38.2(2) .
C42 Fe2 C42 C43 136(7) 2
C45 Fe2 C42 C43 -97.9(3) 2
C45 Fe2 C42 C43 82.1(3) .
C41 Fe2 C42 C43 118.5(3) .
C41 Fe2 C42 C43 -61.5(3) 2
C41 C42 C43 C44 1.3(4) .
Fe2 C42 C43 C44 -60.4(3) .
C41 C42 C43 Fe2 61.7(3) .
C43 Fe2 C43 C44 32.8(2) 2
C44 Fe2 C43 C44 180.0 2
C42 Fe2 C43 C44 -61.7(3) 2
C42 Fe2 C43 C44 118.3(3) .
C45 Fe2 C43 C44 -142.4(2) 2
C45 Fe2 C43 C44 37.6(2) .
C41 Fe2 C43 C44 80.9(3) .
C41 Fe2 C43 C44 -99.1(3) 2
C43 Fe2 C43 C42 -85.5(3) 2
C44 Fe2 C43 C42 61.7(3) 2
C44 Fe2 C43 C42 -118.3(3) .
C42 Fe2 C43 C42 180.0 2
C45 Fe2 C43 C42 99.3(2) 2
C45 Fe2 C43 C42 -80.7(2) .
C41 Fe2 C43 C42 -37.4(2) .
C41 Fe2 C43 C42 142.6(2) 2
C42 C43 C44 C45 0.7(5) .
Fe2 C43 C44 C45 -60.3(3) .
C42 C43 C44 Fe2 60.9(3) .
C43 Fe2 C44 C43 180.0 2
C44 Fe2 C44 C43 112.6(12) 2
C42 Fe2 C44 C43 141.7(2) 2
C42 Fe2 C44 C43 -38.3(2) .
C45 Fe2 C44 C43 60.7(3) 2
C45 Fe2 C44 C43 -119.3(3) .
C41 Fe2 C44 C43 -81.3(3) .
C41 Fe2 C44 C43 98.7(3) 2
C43 Fe2 C44 C45 -60.7(3) 2
C43 Fe2 C44 C45 119.3(3) .
C44 Fe2 C44 C45 -128.2(12) 2
C42 Fe2 C44 C45 -99.0(2) 2
C42 Fe2 C44 C45 81.0(2) .
C45 Fe2 C44 C45 180.0 2
C41 Fe2 C44 C45 38.0(2) .
C41 Fe2 C44 C45 -142.0(2) 2
C43 C44 C45 C41 -2.3(5) .
Fe2 C44 C45 C41 -61.6(3) .
C43 C44 C45 Fe2 59.3(3) .
N3 C41 C45 C44 -171.8(4) .
C42 C41 C45 C44 3.1(4) .
Fe2 C41 C45 C44 59.6(3) .
N3 C41 C45 Fe2 128.5(4) .
C42 C41 C45 Fe2 -56.5(3) .
C43 Fe2 C45 C44 142.3(2) 2
C43 Fe2 C45 C44 -37.7(2) .
C44 Fe2 C45 C44 180.0 2
C42 Fe2 C45 C44 98.2(3) 2
C42 Fe2 C45 C44 -81.8(3) .
C45 Fe2 C45 C44 -151(3) 2
C41 Fe2 C45 C44 -118.0(3) .
C41 Fe2 C45 C44 62.0(3) 2
C43 Fe2 C45 C41 -99.7(2) 2
C43 Fe2 C45 C41 80.3(2) .
C44 Fe2 C45 C41 -62.0(3) 2
C44 Fe2 C45 C41 118.0(3) .
C42 Fe2 C45 C41 -143.8(2) 2
C42 Fe2 C45 C41 36.2(2) .
C45 Fe2 C45 C41 -33(3) 2
C41 Fe2 C45 C41 180.0 2
C42 C41 N3 C46 169.0(4) .
C45 C41 N3 C46 -17.0(6) .
Fe2 C41 N3 C46 76.7(5) .
C41 N3 C46 C51 76.9(5) .
C41 N3 C46 C47 -104.6(4) .
C51 C46 C47 C48 -3.2(6) .
N3 C46 C47 C48 178.3(4) .
C51 C46 C47 C52 175.3(4) .
N3 C46 C47 C52 -3.2(6) .
C46 C47 C48 C49 -0.2(7) .
C52 C47 C48 C49 -178.6(4) .
C47 C48 C49 C50 2.5(7) .
C47 C48 C49 C55 -179.5(4) .
C48 C49 C50 C51 -1.6(7) .
C55 C49 C50 C51 -179.5(5) .
C49 C50 C51 C46 -1.7(7) .
C49 C50 C51 C58 173.7(4) .
C47 C46 C51 C50 4.1(6) .
N3 C46 C51 C50 -177.4(4) .
C47 C46 C51 C58 -171.3(4) .
N3 C46 C51 C58 7.2(6) .
C48 C47 C52 C54 -26.9(6) .
C46 C47 C52 C54 154.7(4) .
C48 C47 C52 C53 96.8(5) .
C46 C47 C52 C53 -81.6(5) .
C48 C49 C55 C56 167.7(5) .
C50 C49 C55 C56 -14.4(8) .
C48 C49 C55 C57 -67.3(6) .
C50 C49 C55 C57 110.6(5) .
C50 C51 C58 C60 -92.4(5) .
C46 C51 C58 C60 83.0(5) .
C50 C51 C58 C59 30.1(6) .
C46 C51 C58 C59 -154.5(4) .
