#------------------------------------------------------------------------------
#$Date: 2019-11-03 16:11:20 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/87/4128764.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_4128764
loop_
_publ_author_name
'Kennedy, C. Rose'
'Zhong, Hongyu'
'Macaulay, Rachel L.'
'Chirik, Paul J.'
_publ_section_title
;
 Regio- and Diastereoselective Iron-Catalyzed [4+4]-Cycloaddition of
 1,3-Dienes.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8557
_journal_page_last               8573
_journal_paper_doi               10.1021/jacs.9b02443
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C34.5 H42 Fe N4'
_chemical_formula_weight         568.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.969(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2244(9)
_cell_length_b                   23.3339(12)
_cell_length_c                   14.9504(7)
_cell_measurement_reflns_used    9067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.39
_cell_volume                     5950.7(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.769
_diffrn_reflns_theta_min         2.222
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       plate
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+98.5894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5248
_reflns_number_total             7727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02443_si_001.cif
_cod_data_source_block           '[(Mes)PI]2Fe'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34.50 H42 Fe N4'
_cod_database_code               4128764
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.4938(2) 0.3255(2) 0.4072(3) 0.0170(9) Uani 1 1 d . . .
C2 C 0.4805(3) 0.3831(2) 0.3843(3) 0.0223(10) Uani 1 1 d . . .
C3 C 0.5263(3) 0.4246(2) 0.4325(4) 0.0263(11) Uani 1 1 d . . .
H3 H 0.5180 0.4629 0.4167 0.032 Uiso 1 1 calc R U .
C4 C 0.5841(3) 0.4111(2) 0.5036(4) 0.0263(11) Uani 1 1 d . . .
C5 C 0.5948(3) 0.3537(2) 0.5268(3) 0.0221(11) Uani 1 1 d . . .
H5 H 0.6328 0.3439 0.5748 0.027 Uiso 1 1 calc R U .
C6 C 0.5506(3) 0.3102(2) 0.4804(3) 0.0180(9) Uani 1 1 d . . .
C7 C 0.4169(3) 0.3991(2) 0.3086(4) 0.0307(12) Uani 1 1 d . . .
H7A H 0.3916 0.3650 0.2832 0.046 Uiso 1 1 calc R U .
H7B H 0.3791 0.4232 0.3317 0.046 Uiso 1 1 calc R U .
H7C H 0.4396 0.4194 0.2627 0.046 Uiso 1 1 calc R U .
C8 C 0.5628(3) 0.2482(2) 0.5064(3) 0.0271(11) Uani 1 1 d . . .
H8A H 0.5272 0.2248 0.4669 0.041 Uiso 1 1 calc R U .
H8B H 0.6157 0.2373 0.5011 0.041 Uiso 1 1 calc R U .
H8C H 0.5533 0.2429 0.5676 0.041 Uiso 1 1 calc R U .
C9 C 0.6357(3) 0.4561(3) 0.5539(4) 0.0409(15) Uani 1 1 d . . .
H9A H 0.6717 0.4381 0.6003 0.061 Uiso 1 1 calc R U .
H9B H 0.6646 0.4757 0.5126 0.061 Uiso 1 1 calc R U .
H9C H 0.6038 0.4831 0.5807 0.061 Uiso 1 1 calc R U .
C10 C 0.3867(3) 0.2587(2) 0.3696(3) 0.0184(9) Uani 1 1 d . . .
C11 C 0.3438(3) 0.2807(3) 0.4432(3) 0.0305(13) Uani 1 1 d . . .
H11A H 0.2967 0.2588 0.4442 0.046 Uiso 1 1 calc R U .
H11B H 0.3766 0.2770 0.5003 0.046 Uiso 1 1 calc R U .
H11C H 0.3306 0.3203 0.4323 0.046 Uiso 1 1 calc R U .
C12 C 0.3577(3) 0.2123(2) 0.3135(3) 0.0175(9) Uani 1 1 d . . .
C13 C 0.2886(3) 0.1810(2) 0.3200(3) 0.0230(10) Uani 1 1 d . . .
H13 H 0.2581 0.1902 0.3647 0.028 Uiso 1 1 calc R U .
C14 C 0.2659(3) 0.1372(2) 0.2615(4) 0.0250(11) Uani 1 1 d . . .
H14 H 0.2205 0.1166 0.2663 0.030 Uiso 1 1 calc R U .
C15 C 0.3122(3) 0.1239(2) 0.1936(4) 0.0236(11) Uani 1 1 d . . .
H15 H 0.2975 0.0949 0.1520 0.028 Uiso 1 1 calc R U .
C16 C 0.3791(3) 0.15463(19) 0.1905(3) 0.0180(9) Uani 1 1 d . . .
H16 H 0.4100 0.1450 0.1465 0.022 Uiso 1 1 calc R U .
C17 C 0.1448(2) 0.40144(19) 0.2719(3) 0.0136(9) Uani 1 1 d . . .
C18 C 0.2015(2) 0.4214(2) 0.2204(3) 0.0149(9) Uani 1 1 d . . .
C19 C 0.2412(3) 0.3823(2) 0.1733(3) 0.0163(9) Uani 1 1 d . . .
H19 H 0.2785 0.3956 0.1389 0.020 Uiso 1 1 calc R U .
C20 C 0.2267(2) 0.3237(2) 0.1764(3) 0.0149(9) Uani 1 1 d . . .
C21 C 0.1721(3) 0.30492(19) 0.2303(3) 0.0152(9) Uani 1 1 d . . .
H21 H 0.1625 0.2658 0.2340 0.018 Uiso 1 1 calc R U .
C22 C 0.1314(3) 0.34265(19) 0.2789(3) 0.0136(9) Uani 1 1 d . . .
C23 C 0.2210(3) 0.4843(2) 0.2175(3) 0.0204(10) Uani 1 1 d . . .
H23A H 0.1885 0.5054 0.2533 0.031 Uiso 1 1 calc R U .
H23B H 0.2751 0.4901 0.2413 0.031 Uiso 1 1 calc R U .
H23C H 0.2116 0.4976 0.1562 0.031 Uiso 1 1 calc R U .
C24 C 0.0750(3) 0.3204(2) 0.3394(3) 0.0211(10) Uani 1 1 d . . .
H24A H 0.0522 0.3521 0.3675 0.032 Uiso 1 1 calc R U .
H24B H 0.0343 0.2988 0.3042 0.032 Uiso 1 1 calc R U .
H24C H 0.1026 0.2962 0.3851 0.032 Uiso 1 1 calc R U .
C25 C 0.2691(3) 0.2829(2) 0.1225(3) 0.0213(10) Uani 1 1 d . . .
H25A H 0.2524 0.2444 0.1323 0.032 Uiso 1 1 calc R U .
H25B H 0.2576 0.2922 0.0595 0.032 Uiso 1 1 calc R U .
H25C H 0.3246 0.2860 0.1414 0.032 Uiso 1 1 calc R U .
C26 C 0.1254(3) 0.46511(19) 0.3939(3) 0.0139(9) Uani 1 1 d . . .
C27 C 0.1968(3) 0.4417(2) 0.4508(3) 0.0175(9) Uani 1 1 d . . .
H27A H 0.2066 0.4630 0.5061 0.026 Uiso 1 1 calc R U .
H27B H 0.1884 0.4021 0.4641 0.026 Uiso 1 1 calc R U .
H27C H 0.2411 0.4450 0.4186 0.026 Uiso 1 1 calc R U .
C28 C 0.0811(2) 0.51160(19) 0.4211(3) 0.0145(9) Uani 1 1 d . . .
C29 C 0.1005(3) 0.5444(2) 0.5007(3) 0.0170(9) Uani 1 1 d . . .
H29 H 0.1453 0.5353 0.5404 0.020 Uiso 1 1 calc R U .
C30 C 0.0547(3) 0.58906(19) 0.5203(3) 0.0168(9) Uani 1 1 d . . .
H30 H 0.0680 0.6105 0.5726 0.020 Uiso 1 1 calc R U .
C31 C -0.0130(3) 0.60199(19) 0.4597(3) 0.0169(9) Uani 1 1 d . . .
H31 H -0.0457 0.6320 0.4712 0.020 Uiso 1 1 calc R U .
C32 C -0.0298(3) 0.56928(19) 0.3830(3) 0.0168(9) Uani 1 1 d . . .
H32 H -0.0746 0.5782 0.3433 0.020 Uiso 1 1 calc R U .
C33 C 0.1067(6) 0.0941(3) 0.3838(6) 0.076(3) Uani 1 1 d . . .
H33A H 0.1414 0.1179 0.4236 0.114 Uiso 1 1 calc R U .
H33B H 0.0736 0.0727 0.4182 0.114 Uiso 1 1 calc R U .
H33C H 0.1369 0.0682 0.3526 0.114 Uiso 1 1 calc R U .
C34 C 0.0563(5) 0.1316(3) 0.3153(7) 0.079(3) Uani 1 1 d . . .
H34A H 0.0268 0.1583 0.3472 0.094 Uiso 1 1 calc R U .
H34B H 0.0901 0.1538 0.2816 0.094 Uiso 1 1 calc R U .
C35 C 0.0000 0.0970(4) 0.2500 0.074(4) Uani 1 2 d S T P
H35A H 0.0302 0.0724 0.2155 0.089 Uiso 0.5 1 calc R U P
H35B H -0.0302 0.0724 0.2845 0.089 Uiso 0.5 1 calc R U P
Fe1 Fe 0.5000 0.24705(4) 0.2500 0.0144(2) Uani 1 2 d S T P
Fe2 Fe 0.0000 0.47534(4) 0.2500 0.0145(2) Uani 1 2 d S T P
N1 N 0.4550(2) 0.28112(17) 0.3522(2) 0.0157(8) Uani 1 1 d . . .
N2 N 0.4033(2) 0.19787(16) 0.2468(3) 0.0160(8) Uani 1 1 d . . .
N3 N 0.0990(2) 0.44264(15) 0.3127(2) 0.0122(7) Uani 1 1 d . . .
N4 N 0.0146(2) 0.52517(16) 0.3620(2) 0.0147(7) Uani 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'
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
C2 C1 C6 120.4(4) . .
C2 C1 N1 120.5(4) . .
C6 C1 N1 118.8(4) . .
C3 C2 C1 118.9(4) . .
C3 C2 C7 121.1(5) . .
C1 C2 C7 120.0(4) . .
C2 C3 C4 122.3(5) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C3 C4 C5 117.8(5) . .
C3 C4 C9 122.3(5) . .
C5 C4 C9 119.9(5) . .
C4 C5 C6 122.2(4) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 118.4(5) . .
C5 C6 C8 121.5(4) . .
C1 C6 C8 120.1(4) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 C12 115.4(4) . .
N1 C10 C11 122.9(4) . .
C12 C10 C11 121.8(4) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C12 C13 119.3(4) . .
N2 C12 C10 114.8(4) . .
C13 C12 C10 125.9(4) . .
C14 C13 C12 120.8(5) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 119.1(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C16 C15 C14 118.3(5) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
N2 C16 C15 124.4(4) . .
N2 C16 H16 117.8 . .
C15 C16 H16 117.8 . .
C22 C17 C18 120.1(4) . .
C22 C17 N3 121.4(4) . .
C18 C17 N3 118.5(4) . .
C19 C18 C17 119.3(4) . .
C19 C18 C23 119.9(4) . .
C17 C18 C23 120.8(4) . .
C18 C19 C20 121.7(4) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C19 C20 C21 117.9(4) . .
C19 C20 C25 120.2(4) . .
C21 C20 C25 121.9(4) . .
C22 C21 C20 122.2(4) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
C21 C22 C17 118.8(4) . .
C21 C22 C24 120.5(4) . .
C17 C22 C24 120.6(4) . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 C28 115.5(4) . .
N3 C26 C27 121.3(4) . .
C28 C26 C27 123.2(4) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 C29 119.4(4) . .
N4 C28 C26 115.0(4) . .
C29 C28 C26 125.6(4) . .
C30 C29 C28 121.2(4) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 118.6(4) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C32 C31 C30 118.5(4) . .
C32 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
N4 C32 C31 124.1(4) . .
N4 C32 H32 118.0 . .
C31 C32 H32 118.0 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C33 112.5(6) . .
C35 C34 H34A 109.1 . .
C33 C34 H34A 109.1 . .
C35 C34 H34B 109.1 . .
C33 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
C34 C35 C34 115.4(9) 2 .
C34 C35 H35A 108.4 2 .
C34 C35 H35A 108.4 . .
C34 C35 H35B 108.4 2 .
C34 C35 H35B 108.4 . .
H35A C35 H35B 107.5 . .
N1 Fe1 N1 132.5(2) 2_655 .
N1 Fe1 N2 80.56(15) 2_655 2_655
N1 Fe1 N2 128.49(15) . 2_655
N1 Fe1 N2 128.49(15) 2_655 .
N1 Fe1 N2 80.56(15) . .
N2 Fe1 N2 110.7(2) 2_655 .
N3 Fe2 N3 134.7(2) . 2
N3 Fe2 N4 80.21(14) . .
N3 Fe2 N4 127.74(14) 2 .
N3 Fe2 N4 127.74(14) . 2
N3 Fe2 N4 80.22(14) 2 2
N4 Fe2 N4 109.9(2) . 2
C10 N1 C1 121.4(4) . .
C10 N1 Fe1 116.2(3) . .
C1 N1 Fe1 122.4(3) . .
C16 N2 C12 118.2(4) . .
C16 N2 Fe1 128.7(3) . .
C12 N2 Fe1 113.0(3) . .
C26 N3 C17 120.7(4) . .
C26 N3 Fe2 116.0(3) . .
C17 N3 Fe2 123.1(3) . .
C32 N4 C28 118.2(4) . .
C32 N4 Fe2 128.6(3) . .
C28 N4 Fe2 113.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.398(7) .
C1 C6 1.408(6) .
C1 N1 1.429(6) .
C2 C3 1.387(7) .
C2 C7 1.509(7) .
C3 C4 1.388(7) .
C3 H3 0.9300 .
C4 C5 1.390(8) .
C4 C9 1.507(7) .
C5 C6 1.394(7) .
C5 H5 0.9300 .
C6 C8 1.505(7) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 N1 1.346(6) .
C10 C12 1.417(7) .
C10 C11 1.499(6) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N2 1.394(6) .
C12 C13 1.412(6) .
C13 C14 1.366(7) .
C13 H13 0.9300 .
C14 C15 1.410(7) .
C14 H14 0.9300 .
C15 C16 1.363(7) .
C15 H15 0.9300 .
C16 N2 1.343(6) .
C16 H16 0.9300 .
C17 C22 1.397(6) .
C17 C18 1.405(6) .
C17 N3 1.432(5) .
C18 C19 1.389(6) .
C18 C23 1.508(6) .
C19 C20 1.390(6) .
C19 H19 0.9300 .
C20 C21 1.393(6) .
C20 C25 1.501(6) .
C21 C22 1.391(6) .
C21 H21 0.9300 .
C22 C24 1.509(6) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 N3 1.342(5) .
C26 C28 1.417(6) .
C26 C27 1.498(6) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N4 1.384(5) .
C28 C29 1.416(6) .
C29 C30 1.362(6) .
C29 H29 0.9300 .
C30 C31 1.408(6) .
C30 H30 0.9300 .
C31 C32 1.373(6) .
C31 H31 0.9300 .
C32 N4 1.345(6) .
C32 H32 0.9300 .
C33 C34 1.523(13) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.511(10) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C34 1.511(10) 2
C35 H35A 0.9700 .
C35 H35B 0.9700 .
Fe1 N1 1.973(4) 2_655
Fe1 N1 1.973(4) .
Fe1 N2 2.017(4) 2_655
Fe1 N2 2.017(4) .
Fe2 N3 1.982(4) .
Fe2 N3 1.982(4) 2
Fe2 N4 2.025(4) .
Fe2 N4 2.025(4) 2
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_4
C6 C1 C2 C3 2.5(7) .
N1 C1 C2 C3 -172.0(4) .
C6 C1 C2 C7 -177.1(4) .
N1 C1 C2 C7 8.4(7) .
C1 C2 C3 C4 -1.0(8) .
C7 C2 C3 C4 178.7(5) .
C2 C3 C4 C5 -0.7(8) .
C2 C3 C4 C9 177.8(5) .
C3 C4 C5 C6 0.9(7) .
C9 C4 C5 C6 -177.6(5) .
C4 C5 C6 C1 0.6(7) .
C4 C5 C6 C8 -179.9(5) .
C2 C1 C6 C5 -2.4(7) .
N1 C1 C6 C5 172.3(4) .
C2 C1 C6 C8 178.1(4) .
N1 C1 C6 C8 -7.2(6) .
N1 C10 C12 N2 -1.7(6) .
C11 C10 C12 N2 178.4(4) .
N1 C10 C12 C13 178.4(4) .
C11 C10 C12 C13 -1.4(8) .
N2 C12 C13 C14 -0.5(7) .
C10 C12 C13 C14 179.3(5) .
C12 C13 C14 C15 -0.5(7) .
C13 C14 C15 C16 1.4(7) .
C14 C15 C16 N2 -1.5(7) .
C22 C17 C18 C19 3.0(6) .
N3 C17 C18 C19 -173.9(4) .
C22 C17 C18 C23 -175.6(4) .
N3 C17 C18 C23 7.5(6) .
C17 C18 C19 C20 -0.5(6) .
C23 C18 C19 C20 178.1(4) .
C18 C19 C20 C21 -1.6(6) .
C18 C19 C20 C25 178.3(4) .
C19 C20 C21 C22 1.3(6) .
C25 C20 C21 C22 -178.6(4) .
C20 C21 C22 C17 1.2(6) .
C20 C21 C22 C24 -177.6(4) .
C18 C17 C22 C21 -3.3(6) .
N3 C17 C22 C21 173.5(4) .
C18 C17 C22 C24 175.5(4) .
N3 C17 C22 C24 -7.7(6) .
N3 C26 C28 N4 3.3(6) .
C27 C26 C28 N4 -176.5(4) .
N3 C26 C28 C29 -175.5(4) .
C27 C26 C28 C29 4.7(7) .
N4 C28 C29 C30 0.1(7) .
C26 C28 C29 C30 178.9(4) .
C28 C29 C30 C31 0.3(7) .
C29 C30 C31 C32 -0.5(6) .
C30 C31 C32 N4 0.1(7) .
C33 C34 C35 C34 175.4(6) 2
C12 C10 N1 C1 -175.7(4) .
C11 C10 N1 C1 4.1(7) .
C12 C10 N1 Fe1 1.8(5) .
C11 C10 N1 Fe1 -178.3(4) .
C2 C1 N1 C10 -93.0(5) .
C6 C1 N1 C10 92.4(5) .
C2 C1 N1 Fe1 89.5(5) .
C6 C1 N1 Fe1 -85.1(5) .
C15 C16 N2 C12 0.6(7) .
C15 C16 N2 Fe1 -179.7(4) .
C13 C12 N2 C16 0.5(6) .
C10 C12 N2 C16 -179.4(4) .
C13 C12 N2 Fe1 -179.3(3) .
C10 C12 N2 Fe1 0.8(5) .
C28 C26 N3 C17 170.6(4) .
C27 C26 N3 C17 -9.5(6) .
C28 C26 N3 Fe2 -3.7(5) .
C27 C26 N3 Fe2 176.1(3) .
C22 C17 N3 C26 97.0(5) .
C18 C17 N3 C26 -86.2(5) .
C22 C17 N3 Fe2 -89.1(4) .
C18 C17 N3 Fe2 87.8(4) .
C31 C32 N4 C28 0.3(7) .
C31 C32 N4 Fe2 -177.3(3) .
C29 C28 N4 C32 -0.4(6) .
C26 C28 N4 C32 -179.3(4) .
C29 C28 N4 Fe2 177.5(3) .
C26 C28 N4 Fe2 -1.3(5) .
