#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:15:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347409.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_4347409
loop_
_publ_author_name
'Jeong, So Yi'
'Lalancette, Roger A.'
'Lin, Huina'
'Lupinska, Patrycja'
'Shipman, Patrick O.'
'John, Alexandra'
'Sheridan, John B.'
'Jäkle, Frieder'
_publ_section_title
;
 "Third-Generation"-Type Functional Tris(2-pyridyl)borate
 Ligands and Their Transition-Metal Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3605
_journal_page_last               3615
_journal_paper_doi               10.1021/acs.inorgchem.6b00124
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C49 H40 B2 Fe I2 N6'
_chemical_formula_sum            'C49 H40 B2 Fe I2 N6'
_chemical_formula_weight         1044.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90.7890(10)
_cell_angle_beta                 103.1340(10)
_cell_angle_gamma                109.1560(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8153(2)
_cell_length_b                   13.2471(2)
_cell_length_c                   13.3666(3)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.95
_cell_measurement_theta_min      3.55
_cell_volume                     2077.82(7)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20298
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         70.308
_diffrn_reflns_theta_min         3.411
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.915
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6004
_reflns_number_total             7131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00124_si_002.cif
_cod_data_source_block           FeTpybI2
_cod_database_code               4347409
_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.
;
_exptl_absorpt_special_details
'crystal mounted on a Cryoloop using Paratone-N'
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.51156(2) 0.93106(2) 0.86128(2) 0.02128(7) Uani 1 1 d . . .
I2 I 0.59517(2) 0.50327(2) 0.37411(2) 0.02273(8) Uani 1 1 d . . .
Fe1 Fe 1.0000 0.5000 1.0000 0.01115(16) Uani 1 2 d S . P
Fe2 Fe 1.0000 0.0000 0.5000 0.01040(16) Uani 1 2 d S . P
N1 N 0.8541(2) 0.4813(2) 1.0370(2) 0.0127(6) Uani 1 1 d . . .
N2 N 0.9395(2) 0.5448(2) 0.8640(2) 0.0120(6) Uani 1 1 d . . .
N3 N 1.0586(2) 0.6534(2) 1.0588(2) 0.0134(6) Uani 1 1 d . . .
N4 N 0.8474(2) -0.0338(2) 0.5310(2) 0.0134(6) Uani 1 1 d . . .
N5 N 0.9452(2) 0.0596(2) 0.37216(19) 0.0121(6) Uani 1 1 d . . .
N6 N 1.0500(2) 0.1431(2) 0.5779(2) 0.0133(6) Uani 1 1 d . . .
B1 B 0.8666(3) 0.6627(3) 0.9619(3) 0.0140(8) Uani 1 1 d . . .
B2 B 0.8567(3) 0.1529(3) 0.4839(3) 0.0128(8) Uani 1 1 d . . .
C1 C 0.8031(3) 0.5564(3) 1.0168(2) 0.0133(7) Uani 1 1 d . . .
C2 C 0.7007(3) 0.5421(3) 1.0446(2) 0.0166(8) Uani 1 1 d . . .
H2 H 0.6649 0.5946 1.0309 0.020 Uiso 1 1 calc R U .
C3 C 0.6503(3) 0.4525(3) 1.0919(3) 0.0178(8) Uani 1 1 d . . .
H3 H 0.5806 0.4433 1.1103 0.021 Uiso 1 1 calc R U .
C4 C 0.7033(3) 0.3776(3) 1.1116(3) 0.0186(8) Uani 1 1 d . . .
H4 H 0.6710 0.3153 1.1437 0.022 Uiso 1 1 calc R U .
C5 C 0.8046(3) 0.3948(3) 1.0837(2) 0.0165(8) Uani 1 1 d . . .
H5 H 0.8415 0.3432 1.0981 0.020 Uiso 1 1 calc R U .
C6 C 0.8908(3) 0.6225(3) 0.8562(2) 0.0128(7) Uani 1 1 d . . .
C7 C 0.8719(3) 0.6664(3) 0.7625(2) 0.0148(7) Uani 1 1 d . . .
H7 H 0.8433 0.7242 0.7582 0.018 Uiso 1 1 calc R U .
C8 C 0.8938(3) 0.6279(3) 0.6752(3) 0.0178(8) Uani 1 1 d . . .
H8 H 0.8804 0.6584 0.6117 0.021 Uiso 1 1 calc R U .
C9 C 0.9358(3) 0.5438(3) 0.6835(3) 0.0156(7) Uani 1 1 d . . .
H9 H 0.9486 0.5130 0.6249 0.019 Uiso 1 1 calc R U .
C10 C 0.9587(3) 0.5055(3) 0.7785(3) 0.0151(7) Uani 1 1 d . . .
H10 H 0.9893 0.4489 0.7842 0.018 Uiso 1 1 calc R U .
C11 C 0.9965(3) 0.7203(3) 1.0338(2) 0.0130(7) Uani 1 1 d . . .
C12 C 1.0496(3) 0.8297(3) 1.0652(2) 0.0146(7) Uani 1 1 d . . .
H12 H 1.0082 0.8770 1.0455 0.018 Uiso 1 1 calc R U .
C13 C 1.1608(3) 0.8716(3) 1.1243(3) 0.0189(8) Uani 1 1 d . . .
H13 H 1.1955 0.9464 1.1446 0.023 Uiso 1 1 calc R U .
C14 C 1.2202(3) 0.8022(3) 1.1532(3) 0.0199(8) Uani 1 1 d . . .
H14 H 1.2955 0.8276 1.1959 0.024 Uiso 1 1 calc R U .
C15 C 1.1667(3) 0.6949(3) 1.1180(3) 0.0162(8) Uani 1 1 d . . .
H15 H 1.2081 0.6474 1.1364 0.019 Uiso 1 1 calc R U .
C16 C 0.7830(3) 0.7338(3) 0.9402(2) 0.0131(7) Uani 1 1 d . . .
C17 C 0.7901(3) 0.8219(3) 1.0050(2) 0.0155(8) Uani 1 1 d . . .
H17 H 0.8496 0.8442 1.0663 0.019 Uiso 1 1 calc R U .
C18 C 0.7141(3) 0.8776(3) 0.9833(2) 0.0168(8) Uani 1 1 d . . .
H18 H 0.7251 0.9393 1.0270 0.020 Uiso 1 1 calc R U .
C19 C 0.6224(3) 0.8433(3) 0.8980(3) 0.0149(7) Uani 1 1 d . . .
C20 C 0.6064(3) 0.7514(3) 0.8357(2) 0.0151(7) Uani 1 1 d . . .
H20 H 0.5417 0.7245 0.7789 0.018 Uiso 1 1 calc R U .
C21 C 0.6855(3) 0.7001(3) 0.8573(2) 0.0146(7) Uani 1 1 d . . .
H21 H 0.6734 0.6381 0.8136 0.017 Uiso 1 1 calc R U .
C22 C 0.7981(3) 0.0432(3) 0.5328(2) 0.0124(7) Uani 1 1 d . . .
C23 C 0.7099(3) 0.0260(3) 0.5824(2) 0.0150(7) Uani 1 1 d . . .
H23 H 0.6790 0.0812 0.5886 0.018 Uiso 1 1 calc R U .
C24 C 0.6669(3) -0.0695(3) 0.6224(3) 0.0197(8) Uani 1 1 d . . .
H24 H 0.6082 -0.0795 0.6577 0.024 Uiso 1 1 calc R U .
C25 C 0.7096(3) -0.1511(3) 0.6110(3) 0.0169(8) Uani 1 1 d . . .
H25 H 0.6771 -0.2199 0.6329 0.020 Uiso 1 1 calc R U .
C26 C 0.8002(3) -0.1293(3) 0.5671(2) 0.0146(7) Uani 1 1 d . . .
H26 H 0.8319 -0.1841 0.5615 0.018 Uiso 1 1 calc R U .
C27 C 0.8791(3) 0.1213(3) 0.3730(2) 0.0118(7) Uani 1 1 d . . .
C28 C 0.8313(3) 0.1536(3) 0.2789(2) 0.0151(8) Uani 1 1 d . . .
H28 H 0.7824 0.1942 0.2782 0.018 Uiso 1 1 calc R U .
C29 C 0.8539(3) 0.1277(3) 0.1876(3) 0.0185(8) Uani 1 1 d . . .
H29 H 0.8213 0.1503 0.1246 0.022 Uiso 1 1 calc R U .
C30 C 0.9249(3) 0.0682(3) 0.1897(3) 0.0160(8) Uani 1 1 d . . .
H30 H 0.9435 0.0506 0.1284 0.019 Uiso 1 1 calc R U .
C31 C 0.9683(3) 0.0348(3) 0.2825(2) 0.0137(7) Uani 1 1 d . . .
H31 H 1.0161 -0.0071 0.2837 0.016 Uiso 1 1 calc R U .
C32 C 0.9789(3) 0.2009(3) 0.5697(2) 0.0119(7) Uani 1 1 d . . .
C33 C 1.0086(3) 0.2902(3) 0.6408(2) 0.0167(8) Uani 1 1 d . . .
H33 H 0.9572 0.3286 0.6380 0.020 Uiso 1 1 calc R U .
C34 C 1.1104(3) 0.3238(3) 0.7149(3) 0.0193(8) Uani 1 1 d . . .
H34 H 1.1289 0.3842 0.7630 0.023 Uiso 1 1 calc R U .
C35 C 1.1846(3) 0.2683(3) 0.7177(2) 0.0177(8) Uani 1 1 d . . .
H35 H 1.2570 0.2915 0.7657 0.021 Uiso 1 1 calc R U .
C36 C 1.1517(3) 0.1782(3) 0.6494(2) 0.0152(8) Uani 1 1 d . . .
H36 H 1.2022 0.1388 0.6525 0.018 Uiso 1 1 calc R U .
C37 C 0.7887(3) 0.2375(3) 0.4636(2) 0.0126(7) Uani 1 1 d . . .
C38 C 0.6694(3) 0.2100(3) 0.4404(2) 0.0147(7) Uani 1 1 d . . .
H38 H 0.6245 0.1374 0.4428 0.018 Uiso 1 1 calc R U .
C39 C 0.6140(3) 0.2836(3) 0.4144(2) 0.0166(8) Uani 1 1 d . . .
H39 H 0.5333 0.2616 0.4009 0.020 Uiso 1 1 calc R U .
C40 C 0.6777(3) 0.3900(3) 0.4082(2) 0.0147(7) Uani 1 1 d . . .
C41 C 0.7950(3) 0.4209(3) 0.4255(2) 0.0156(8) Uani 1 1 d . . .
H41 H 0.8390 0.4926 0.4187 0.019 Uiso 1 1 calc R U .
C42 C 0.8472(3) 0.3449(3) 0.4529(2) 0.0161(8) Uani 1 1 d . . .
H42 H 0.9278 0.3674 0.4651 0.019 Uiso 1 1 calc R U .
C43 C 0.5628(3) 0.3047(3) 0.7147(3) 0.0178(8) Uani 1 1 d . . .
C44 C 0.4987(3) 0.2062(3) 0.6570(3) 0.0215(8) Uani 1 1 d . . .
H44 H 0.5082 0.1935 0.5901 0.026 Uiso 1 1 calc R U .
C45 C 0.4216(3) 0.1269(3) 0.6954(3) 0.0247(9) Uani 1 1 d . . .
H45 H 0.3787 0.0605 0.6550 0.030 Uiso 1 1 calc R U .
C46 C 0.4069(3) 0.1444(3) 0.7930(3) 0.0235(9) Uani 1 1 d . . .
H46 H 0.3539 0.0901 0.8198 0.028 Uiso 1 1 calc R U .
C47 C 0.4703(3) 0.2417(3) 0.8513(3) 0.0244(9) Uani 1 1 d . . .
H47 H 0.4607 0.2543 0.9183 0.029 Uiso 1 1 calc R U .
C48 C 0.5472(3) 0.3202(3) 0.8120(3) 0.0229(9) Uani 1 1 d . . .
H48 H 0.5904 0.3864 0.8528 0.027 Uiso 1 1 calc R U .
C49 C 0.6481(3) 0.3891(3) 0.6723(3) 0.0246(9) Uani 1 1 d . . .
H49A H 0.6887 0.4506 0.7244 0.037 Uiso 1 1 calc R U .
H49B H 0.6085 0.4126 0.6103 0.037 Uiso 1 1 calc R U .
H49C H 0.7028 0.3591 0.6546 0.037 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
N1 Fe1 N1 180.0 2_767 .
N1 Fe1 N2 90.13(11) 2_767 .
N1 Fe1 N2 89.87(11) . .
N1 Fe1 N2 89.87(11) 2_767 2_767
N1 Fe1 N2 90.13(11) . 2_767
N2 Fe1 N2 180.0 . 2_767
N1 Fe1 N3 90.39(11) 2_767 .
N1 Fe1 N3 89.61(11) . .
N2 Fe1 N3 89.15(11) . .
N2 Fe1 N3 90.85(11) 2_767 .
N1 Fe1 N3 89.61(11) 2_767 2_767
N1 Fe1 N3 90.39(11) . 2_767
N2 Fe1 N3 90.85(11) . 2_767
N2 Fe1 N3 89.15(11) 2_767 2_767
N3 Fe1 N3 180.0 . 2_767
N5 Fe2 N5 180.0 . 2_756
N5 Fe2 N6 89.79(11) . 2_756
N5 Fe2 N6 90.21(11) 2_756 2_756
N5 Fe2 N6 90.21(11) . .
N5 Fe2 N6 89.79(11) 2_756 .
N6 Fe2 N6 180.0 2_756 .
N5 Fe2 N4 89.90(11) . .
N5 Fe2 N4 90.10(11) 2_756 .
N6 Fe2 N4 90.55(11) 2_756 .
N6 Fe2 N4 89.45(11) . .
N5 Fe2 N4 90.10(11) . 2_756
N5 Fe2 N4 89.90(11) 2_756 2_756
N6 Fe2 N4 89.45(11) 2_756 2_756
N6 Fe2 N4 90.55(11) . 2_756
N4 Fe2 N4 180.0 . 2_756
C5 N1 C1 119.0(3) . .
C5 N1 Fe1 120.8(2) . .
C1 N1 Fe1 120.2(2) . .
C10 N2 C6 119.3(3) . .
C10 N2 Fe1 118.7(2) . .
C6 N2 Fe1 121.6(2) . .
C15 N3 C11 118.9(3) . .
C15 N3 Fe1 118.9(2) . .
C11 N3 Fe1 122.0(2) . .
C26 N4 C22 118.7(3) . .
C26 N4 Fe2 119.3(2) . .
C22 N4 Fe2 121.2(2) . .
C31 N5 C27 119.9(3) . .
C31 N5 Fe2 120.4(2) . .
C27 N5 Fe2 119.5(2) . .
C32 N6 C36 119.2(3) . .
C32 N6 Fe2 120.9(2) . .
C36 N6 Fe2 119.4(2) . .
C16 B1 C6 112.4(3) . .
C16 B1 C11 118.1(3) . .
C6 B1 C11 101.7(3) . .
C16 B1 C1 107.3(3) . .
C6 B1 C1 108.9(3) . .
C11 B1 C1 108.0(3) . .
C37 B2 C22 117.7(3) . .
C37 B2 C32 113.2(3) . .
C22 B2 C32 100.1(2) . .
C37 B2 C27 107.4(3) . .
C22 B2 C27 108.9(3) . .
C32 B2 C27 109.3(3) . .
N1 C1 C2 119.2(3) . .
N1 C1 B1 118.1(3) . .
C2 C1 B1 122.6(3) . .
C3 C2 C1 121.2(3) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C4 C3 C2 118.7(3) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 118.4(3) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N1 C5 C4 123.5(3) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N2 C6 C7 118.9(3) . .
N2 C6 B1 116.2(3) . .
C7 C6 B1 124.8(3) . .
C8 C7 C6 121.8(3) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C9 C8 C7 118.0(3) . .
C9 C8 H8 121.0 . .
C7 C8 H8 121.0 . .
C10 C9 C8 118.8(3) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
N2 C10 C9 123.0(3) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
N3 C11 C12 118.5(3) . .
N3 C11 B1 115.3(3) . .
C12 C11 B1 126.1(3) . .
C13 C12 C11 122.1(3) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C14 C13 C12 118.6(3) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C13 C14 C15 118.0(3) . .
C13 C14 H14 121.0 . .
C15 C14 H14 121.0 . .
N3 C15 C14 123.8(3) . .
N3 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
C21 C16 C17 114.2(3) . .
C21 C16 B1 119.6(3) . .
C17 C16 B1 125.8(3) . .
C18 C17 C16 123.0(3) . .
C18 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
C19 C18 C17 120.0(3) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 119.2(3) . .
C18 C19 I1 120.1(3) . .
C20 C19 I1 120.6(2) . .
C21 C20 C19 119.3(3) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C20 C21 C16 124.1(3) . .
C20 C21 H21 118.0 . .
C16 C21 H21 118.0 . .
N4 C22 C23 118.8(3) . .
N4 C22 B2 115.4(3) . .
C23 C22 B2 125.5(3) . .
C24 C23 C22 121.1(3) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C25 119.5(3) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C26 C25 C24 117.7(3) . .
C26 C25 H25 121.2 . .
C24 C25 H25 121.2 . .
N4 C26 C25 123.7(3) . .
N4 C26 H26 118.2 . .
C25 C26 H26 118.2 . .
N5 C27 C28 118.5(3) . .
N5 C27 B2 118.4(3) . .
C28 C27 B2 123.1(3) . .
C29 C28 C27 121.6(3) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C30 118.6(3) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
C29 C30 C31 118.8(3) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
N5 C31 C30 122.5(3) . .
N5 C31 H31 118.8 . .
C30 C31 H31 118.8 . .
N6 C32 C33 118.7(3) . .
N6 C32 B2 116.8(3) . .
C33 C32 B2 124.1(3) . .
C34 C33 C32 121.7(3) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C35 C34 C33 118.7(3) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C34 C35 C36 118.5(3) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
N6 C36 C35 122.9(3) . .
N6 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
C42 C37 C38 114.2(3) . .
C42 C37 B2 120.1(3) . .
C38 C37 B2 125.1(3) . .
C39 C38 C37 123.3(3) . .
C39 C38 H38 118.3 . .
C37 C38 H38 118.3 . .
C38 C39 C40 119.4(3) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
C41 C40 C39 120.0(3) . .
C41 C40 I2 120.3(3) . .
C39 C40 I2 119.7(2) . .
C40 C41 C42 118.7(3) . .
C40 C41 H41 120.6 . .
C42 C41 H41 120.6 . .
C41 C42 C37 124.3(3) . .
C41 C42 H42 117.8 . .
C37 C42 H42 117.8 . .
C48 C43 C44 117.9(4) . .
C48 C43 C49 121.7(3) . .
C44 C43 C49 120.4(3) . .
C45 C44 C43 121.2(3) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C44 C45 C46 119.9(3) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C47 119.5(4) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
C48 C47 C46 120.0(4) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C43 121.5(3) . .
C47 C48 H48 119.3 . .
C43 C48 H48 119.3 . .
C43 C49 H49A 109.5 . .
C43 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C43 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C19 2.095(3) .
I2 C40 2.103(3) .
Fe1 N1 1.980(3) 2_767
Fe1 N1 1.980(3) .
Fe1 N2 1.987(3) .
Fe1 N2 1.987(3) 2_767
Fe1 N3 1.999(3) .
Fe1 N3 1.999(3) 2_767
Fe2 N5 1.973(3) .
Fe2 N5 1.973(3) 2_756
Fe2 N6 1.983(3) 2_756
Fe2 N6 1.983(3) .
Fe2 N4 2.000(3) .
Fe2 N4 2.000(3) 2_756
N1 C5 1.352(4) .
N1 C1 1.358(4) .
N2 C10 1.354(4) .
N2 C6 1.362(4) .
N3 C15 1.356(4) .
N3 C11 1.371(4) .
N4 C26 1.359(4) .
N4 C22 1.367(4) .
N5 C31 1.359(4) .
N5 C27 1.359(4) .
N6 C32 1.359(4) .
N6 C36 1.361(4) .
B1 C16 1.628(5) .
B1 C6 1.632(5) .
B1 C11 1.643(5) .
B1 C1 1.652(5) .
B2 C37 1.621(5) .
B2 C22 1.624(5) .
B2 C32 1.639(4) .
B2 C27 1.646(5) .
C1 C2 1.399(5) .
C2 C3 1.388(5) .
C2 H2 0.9500 .
C3 C4 1.373(5) .
C3 H3 0.9500 .
C4 C5 1.380(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.392(4) .
C7 C8 1.388(5) .
C7 H7 0.9500 .
C8 C9 1.383(5) .
C8 H8 0.9500 .
C9 C10 1.379(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.395(5) .
C12 C13 1.386(4) .
C12 H12 0.9500 .
C13 C14 1.381(5) .
C13 H13 0.9500 .
C14 C15 1.381(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.406(4) .
C16 C17 1.410(4) .
C17 C18 1.388(4) .
C17 H17 0.9500 .
C18 C19 1.383(4) .
C18 H18 0.9500 .
C19 C20 1.397(5) .
C20 C21 1.377(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.394(5) .
C23 C24 1.373(5) .
C23 H23 0.9500 .
C24 C25 1.383(5) .
C24 H24 0.9500 .
C25 C26 1.367(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.405(4) .
C28 C29 1.381(5) .
C28 H28 0.9500 .
C29 C30 1.381(5) .
C29 H29 0.9500 .
C30 C31 1.381(4) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.398(4) .
C33 C34 1.379(4) .
C33 H33 0.9500 .
C34 C35 1.376(5) .
C34 H34 0.9500 .
C35 C36 1.379(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.401(5) .
C37 C38 1.409(4) .
C38 C39 1.389(4) .
C38 H38 0.9500 .
C39 C40 1.392(5) .
C39 H39 0.9500 .
C40 C41 1.384(5) .
C41 C42 1.390(4) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.383(5) .
C43 C44 1.398(5) .
C43 C49 1.504(5) .
C44 C45 1.381(5) .
C44 H44 0.9500 .
C45 C46 1.387(5) .
C45 H45 0.9500 .
C46 C47 1.388(5) .
C46 H46 0.9500 .
C47 C48 1.382(5) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
