#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:43:51 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126210.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_7126210
loop_
_publ_author_name
'Kephart, Jonathan A.'
'Hecht, Zachary'
'Livesay, Brooke N.'
'Bhowmick, Indrani'
'Shores, Matthew P.'
'Popescu, V. Codrina'
'Arulsamy, Navamoney'
'Hulley, Elliott B.'
_publ_section_title
;
 Self-assembly of an organometallic Fe₉O₆ cluster
 from aerobic oxidation of
 (tmeda)Fe(CH₂tBu)₂.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4994
_journal_page_last               4997
_journal_paper_doi               10.1039/d0cc00011f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C44 H46 Fe N2 O2'
_chemical_formula_weight         690.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-09 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.099(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.700(2)
_cell_length_b                   10.2249(12)
_cell_length_c                   20.534(3)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.23
_cell_volume                     3646.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.217
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0578
_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)+(0.0435P)²+0.7628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4899
_reflns_number_total             9038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00011f2.cif
_cod_data_source_block           zh02
_cod_depositor_comments
'Adding full bibliography for 7126210--7126211.cif.'
_cod_original_cell_volume        3646.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126210
_shelx_shelxl_version_number     2014/7
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25266(2) 0.63557(4) 0.43904(2) 0.02997(13) Uani 1 1 d . . . . .
O1 O 0.27635(11) 0.63947(19) 0.35477(9) 0.0334(5) Uani 1 1 d . . . . .
O2 O 0.23763(11) 0.55735(18) 0.51761(9) 0.0319(5) Uani 1 1 d . . . . .
N1 N 0.16163(16) 0.7874(3) 0.43038(13) 0.0501(8) Uani 1 1 d . . . . .
N2 N 0.32830(17) 0.8051(3) 0.47758(12) 0.0440(7) Uani 1 1 d . . . . .
C1 C 0.0950(2) 0.7465(4) 0.45938(19) 0.0646(12) Uani 1 1 d . . . . .
H1A H 0.0674 0.6758 0.4326 0.097 Uiso 1 1 calc R U . . .
H1B H 0.0603 0.8211 0.4598 0.097 Uiso 1 1 calc R U . . .
H1C H 0.1132 0.7156 0.5049 0.097 Uiso 1 1 calc R U . . .
C2 C 0.1351(2) 0.8255(5) 0.36123(18) 0.0812(15) Uani 1 1 d . . . . .
H2A H 0.1796 0.8428 0.3406 0.122 Uiso 1 1 calc R U . . .
H2B H 0.1036 0.9047 0.3593 0.122 Uiso 1 1 calc R U . . .
H2C H 0.1043 0.7546 0.3373 0.122 Uiso 1 1 calc R U . . .
C3 C 0.2021(3) 0.8996(4) 0.4707(2) 0.0742(13) Uani 1 1 d . . . . .
H3A H 0.1715 0.9804 0.4598 0.089 Uiso 1 1 calc R U . . .
H3B H 0.2052 0.8811 0.5185 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2808(2) 0.9211(4) 0.4581(2) 0.0631(11) Uani 1 1 d . . . . .
H4A H 0.2783 0.9394 0.4104 0.076 Uiso 1 1 calc R U . . .
H4B H 0.3042 0.9978 0.4838 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3974(2) 0.8137(4) 0.44681(18) 0.0622(11) Uani 1 1 d . . . . .
H5A H 0.4295 0.7359 0.4586 0.093 Uiso 1 1 calc R U . . .
H5B H 0.4270 0.8921 0.4631 0.093 Uiso 1 1 calc R U . . .
H5C H 0.3814 0.8187 0.3985 0.093 Uiso 1 1 calc R U . . .
C6 C 0.3570(2) 0.7974(4) 0.54990(16) 0.0640(11) Uani 1 1 d . . . . .
H6A H 0.3134 0.7878 0.5726 0.096 Uiso 1 1 calc R U . . .
H6B H 0.3854 0.8775 0.5652 0.096 Uiso 1 1 calc R U . . .
H6C H 0.3913 0.7218 0.5600 0.096 Uiso 1 1 calc R U . . .
C7 C 0.29174(16) 0.5609(3) 0.30280(13) 0.0265(6) Uani 1 1 d . . . . .
C8 C 0.35097(15) 0.6337(3) 0.26968(12) 0.0255(6) Uani 1 1 d . . . . .
C9 C 0.40997(16) 0.5704(3) 0.24675(13) 0.0300(7) Uani 1 1 d . . . . .
H9 H 0.4160 0.4786 0.2524 0.036 Uiso 1 1 calc R U . . .
C10 C 0.46026(16) 0.6399(3) 0.21568(13) 0.0348(7) Uani 1 1 d . . . . .
H10 H 0.5011 0.5954 0.2010 0.042 Uiso 1 1 calc R U . . .
C11 C 0.45162(17) 0.7728(3) 0.20583(14) 0.0362(7) Uani 1 1 d . . . . .
H11 H 0.4858 0.8197 0.1840 0.043 Uiso 1 1 calc R U . . .
C12 C 0.39286(18) 0.8369(3) 0.22790(14) 0.0376(8) Uani 1 1 d . . . . .
H12 H 0.3864 0.9285 0.2213 0.045 Uiso 1 1 calc R U . . .
C13 C 0.34320(17) 0.7681(3) 0.25971(14) 0.0336(7) Uani 1 1 d . . . . .
H13 H 0.3031 0.8134 0.2750 0.040 Uiso 1 1 calc R U . . .
C14 C 0.21621(16) 0.5411(3) 0.25224(13) 0.0273(6) Uani 1 1 d . . . . .
C15 C 0.15016(18) 0.5084(3) 0.27591(16) 0.0429(8) Uani 1 1 d . . . . .
H15 H 0.1529 0.4984 0.3223 0.052 Uiso 1 1 calc R U . . .
C16 C 0.08071(19) 0.4904(4) 0.23308(18) 0.0540(10) Uani 1 1 d . . . . .
H16 H 0.0363 0.4680 0.2503 0.065 Uiso 1 1 calc R U . . .
C17 C 0.07488(19) 0.5044(3) 0.16569(17) 0.0474(9) Uani 1 1 d . . . . .
H17 H 0.0268 0.4930 0.1363 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1400(2) 0.5353(3) 0.14164(16) 0.0474(9) Uani 1 1 d . . . . .
H18 H 0.1370 0.5441 0.0952 0.057 Uiso 1 1 calc R U . . .
C19 C 0.20948(17) 0.5537(3) 0.18433(14) 0.0383(8) Uani 1 1 d . . . . .
H19 H 0.2537 0.5755 0.1667 0.046 Uiso 1 1 calc R U . . .
C20 C 0.32430(16) 0.4274(3) 0.32916(14) 0.0313(7) Uani 1 1 d . . . . .
C21 C 0.30840(19) 0.3128(3) 0.29346(18) 0.0428(8) Uani 1 1 d . . . . .
H21 H 0.2757 0.3146 0.2509 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3401(2) 0.1939(3) 0.3194(2) 0.0559(10) Uani 1 1 d . . . . .
H22 H 0.3291 0.1157 0.2944 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3870(2) 0.1902(4) 0.3812(2) 0.0631(12) Uani 1 1 d . . . . .
H23 H 0.4080 0.1095 0.3991 0.076 Uiso 1 1 calc R U . . .
C24 C 0.4036(2) 0.3037(4) 0.41670(19) 0.0579(11) Uani 1 1 d . . . . .
H24 H 0.4367 0.3015 0.4590 0.069 Uiso 1 1 calc R U . . .
C25 C 0.37255(18) 0.4206(3) 0.39140(15) 0.0415(8) Uani 1 1 d . . . . .
H25 H 0.3842 0.4982 0.4168 0.050 Uiso 1 1 calc R U . . .
C26 C 0.22029(16) 0.4339(3) 0.54019(13) 0.0280(6) Uani 1 1 d . . . . .
C27 C 0.18159(16) 0.4503(3) 0.60104(13) 0.0286(6) Uani 1 1 d . . . . .
C28 C 0.18656(17) 0.5688(3) 0.63431(13) 0.0334(7) Uani 1 1 d . . . . .
H28 H 0.2118 0.6404 0.6182 0.040 Uiso 1 1 calc R U . . .
C29 C 0.15526(17) 0.5847(3) 0.69074(14) 0.0393(8) Uani 1 1 d . . . . .
H29 H 0.1588 0.6669 0.7127 0.047 Uiso 1 1 calc R U . . .
C30 C 0.11911(18) 0.4813(4) 0.71488(15) 0.0453(9) Uani 1 1 d . . . . .
H30 H 0.0982 0.4918 0.7538 0.054 Uiso 1 1 calc R U . . .
C31 C 0.1133(2) 0.3624(4) 0.68248(16) 0.0502(9) Uani 1 1 d . . . . .
H31 H 0.0880 0.2911 0.6989 0.060 Uiso 1 1 calc R U . . .
C32 C 0.14442(19) 0.3473(3) 0.62586(15) 0.0420(8) Uani 1 1 d . . . . .
H32 H 0.1403 0.2652 0.6037 0.050 Uiso 1 1 calc R U . . .
C33 C 0.29600(16) 0.3576(3) 0.56660(12) 0.0283(6) Uani 1 1 d . . . . .
C34 C 0.36514(18) 0.4235(3) 0.58025(15) 0.0401(8) Uani 1 1 d . . . . .
H34 H 0.3663 0.5139 0.5698 0.048 Uiso 1 1 calc R U . . .
C35 C 0.43318(19) 0.3612(4) 0.60886(17) 0.0539(9) Uani 1 1 d . . . . .
H35 H 0.4802 0.4087 0.6176 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4324(2) 0.2314(4) 0.62444(16) 0.0541(10) Uani 1 1 d . . . . .
H36 H 0.4786 0.1883 0.6445 0.065 Uiso 1 1 calc R U . . .
C37 C 0.3645(2) 0.1642(4) 0.61095(16) 0.0528(10) Uani 1 1 d . . . . .
H37 H 0.3638 0.0738 0.6215 0.063 Uiso 1 1 calc R U . . .
C38 C 0.29702(19) 0.2262(3) 0.58221(15) 0.0407(8) Uani 1 1 d . . . . .
H38 H 0.2505 0.1775 0.5730 0.049 Uiso 1 1 calc R U . . .
C39 C 0.16793(16) 0.3624(3) 0.48279(13) 0.0312(7) Uani 1 1 d . . . . .
C40 C 0.19740(17) 0.2882(3) 0.43768(13) 0.0332(7) Uani 1 1 d . . . . .
H40 H 0.2513 0.2727 0.4447 0.040 Uiso 1 1 calc R U . . .
C41 C 0.1499(2) 0.2353(3) 0.38177(15) 0.0433(8) Uani 1 1 d . . . . .
H41 H 0.1714 0.1835 0.3515 0.052 Uiso 1 1 calc R U . . .
C42 C 0.0720(2) 0.2580(4) 0.37060(17) 0.0545(10) Uani 1 1 d . . . . .
H42 H 0.0393 0.2224 0.3326 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0414(2) 0.3334(4) 0.41533(17) 0.0603(11) Uani 1 1 d . . . . .
H43 H -0.0124 0.3499 0.4078 0.072 Uiso 1 1 calc R U . . .
C44 C 0.08872(18) 0.3846(4) 0.47074(16) 0.0484(9) Uani 1 1 d . . . . .
H44 H 0.0670 0.4358 0.5011 0.058 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 0.0033 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'
O O 0.0106 0.0060 '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
O1 Fe1 O2 155.55(9) . . ?
O1 Fe1 N1 101.59(9) . . ?
O2 Fe1 N1 98.45(9) . . ?
O1 Fe1 N2 94.92(9) . . ?
O2 Fe1 N2 101.62(9) . . ?
N1 Fe1 N2 82.07(11) . . ?
C7 O1 Fe1 143.83(17) . . ?
C26 O2 Fe1 138.64(17) . . ?
C2 N1 C1 109.6(3) . . ?
C2 N1 C3 111.1(3) . . ?
C1 N1 C3 108.9(3) . . ?
C2 N1 Fe1 110.9(2) . . ?
C1 N1 Fe1 113.1(2) . . ?
C3 N1 Fe1 103.1(2) . . ?
C4 N2 C6 112.7(3) . . ?
C4 N2 C5 108.3(3) . . ?
C6 N2 C5 106.2(3) . . ?
C4 N2 Fe1 104.9(2) . . ?
C6 N2 Fe1 112.4(2) . . ?
C5 N2 Fe1 112.4(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 112.3(3) . . ?
C4 C3 H3A 109.1 . . ?
N1 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C3 110.0(3) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C20 110.8(2) . . ?
O1 C7 C14 108.5(2) . . ?
C20 C7 C14 109.8(2) . . ?
O1 C7 C8 107.8(2) . . ?
C20 C7 C8 110.0(2) . . ?
C14 C7 C8 109.9(2) . . ?
C9 C8 C13 118.1(3) . . ?
C9 C8 C7 122.9(3) . . ?
C13 C8 C7 118.9(2) . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C19 C14 C15 117.4(3) . . ?
C19 C14 C7 124.2(3) . . ?
C15 C14 C7 118.4(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C25 118.0(3) . . ?
C21 C20 C7 122.8(3) . . ?
C25 C20 C7 119.2(3) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
O2 C26 C39 108.3(2) . . ?
O2 C26 C27 109.3(2) . . ?
C39 C26 C27 112.1(2) . . ?
O2 C26 C33 109.8(2) . . ?
C39 C26 C33 112.4(2) . . ?
C27 C26 C33 105.0(2) . . ?
C28 C27 C32 118.2(3) . . ?
C28 C27 C26 119.8(2) . . ?
C32 C27 C26 121.9(3) . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 117.2(3) . . ?
C34 C33 C26 119.8(3) . . ?
C38 C33 C26 122.8(3) . . ?
C33 C34 C35 121.7(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C40 C39 C44 118.0(3) . . ?
C40 C39 C26 121.9(3) . . ?
C44 C39 C26 119.7(3) . . ?
C39 C40 C41 121.4(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.4(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C39 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
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 O1 1.8578(18) . ?
Fe1 O2 1.8651(18) . ?
Fe1 N1 2.220(3) . ?
Fe1 N2 2.240(3) . ?
O1 C7 1.404(3) . ?
O2 C26 1.399(3) . ?
N1 C2 1.460(4) . ?
N1 C1 1.480(4) . ?
N1 C3 1.512(5) . ?
N2 C4 1.464(4) . ?
N2 C6 1.476(4) . ?
N2 C5 1.483(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.481(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C20 1.538(4) . ?
C7 C14 1.540(4) . ?
C7 C8 1.546(4) . ?
C8 C9 1.386(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.383(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 C25 1.395(4) . ?
C21 C22 1.400(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C39 1.537(4) . ?
C26 C27 1.545(4) . ?
C26 C33 1.556(4) . ?
C27 C28 1.385(4) . ?
C27 C32 1.390(4) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.378(4) . ?
C33 C38 1.381(4) . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.376(4) . ?
C39 C44 1.395(4) . ?
C40 C41 1.395(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
