#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:59:19 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706203.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_7706203
loop_
_publ_author_name
'Chatterjee, Sayanti'
'Banerjee, Sridhar'
'Jana, Rahul Dev'
'Bhattacharya, Shrabanti'
'Chakraborty, Biswarup'
'Jannuzzi, Sergio Augusto Venturinelli'
_publ_section_title
;
 Tuning the stereoelectronic factors of iron(II)-2-aminophenolate
 complexes for the reaction with dioxygen: oxygenolytic C-C bond cleavage
 vs. oxidation of complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1901
_journal_page_last               1912
_journal_paper_doi               10.1039/d0dt03316b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C44 H50 B Fe N7 O'
_chemical_formula_weight         759.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-12-03 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.263(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.603(4)
_cell_length_b                   16.921(4)
_cell_length_c                   16.383(4)
_cell_measurement_reflns_used    1445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.71
_cell_volume                     4015.7(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Mercury 2.3'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_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  0.1980
_diffrn_reflns_av_unetI/netI     0.3322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.372
_diffrn_reflns_theta_min         1.737
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         13017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.2641
_refine_ls_R_factor_gt           0.0848
_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)+(0.1000P)²+0.1200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4454
_reflns_number_total             13017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03316b2.cif
_cod_data_source_block           sc23_sqd
_cod_depositor_comments
'Adding full bibliography for 7706201--7706203.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706203
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23014(4) 0.06381(4) 0.22347(4) 0.02110(18) Uani 1 1 d . . . . .
O1 O 0.35292(18) 0.02018(17) 0.22407(17) 0.0229(7) Uani 1 1 d . . . . .
N1 N 0.1559(2) 0.1485(2) 0.1444(2) 0.0230(9) Uani 1 1 d . . . . .
N2 N 0.0630(2) 0.1532(2) 0.1512(2) 0.0219(8) Uani 1 1 d . . . . .
N3 N 0.0451(2) 0.0775(2) 0.2822(2) 0.0224(8) Uani 1 1 d . . . . .
N4 N 0.1363(2) 0.0611(2) 0.3139(2) 0.0219(8) Uani 1 1 d . . . . .
N5 N 0.0416(2) 0.0054(2) 0.1474(2) 0.0224(8) Uani 1 1 d . . . . .
N6 N 0.1314(2) -0.0217(2) 0.1619(2) 0.0220(8) Uani 1 1 d . . . . .
N13 N 0.3157(2) 0.1584(2) 0.2916(2) 0.0254(9) Uani 1 1 d . . . . .
H13A H 0.295097 0.206160 0.275425 0.030 Uiso 1 1 calc R U . . .
H13B H 0.314395 0.154019 0.345551 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5937(3) 0.3379(3) 0.2373(3) 0.0341(12) Uani 1 1 d . . . . .
H1A H 0.563040 0.335082 0.181956 0.051 Uiso 1 1 calc R U . . .
H1B H 0.641822 0.376849 0.240260 0.051 Uiso 1 1 calc R U . . .
H1C H 0.550012 0.352337 0.273794 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6778(3) 0.2597(3) 0.3525(3) 0.0369(13) Uani 1 1 d . . . . .
H2A H 0.631041 0.273554 0.386264 0.055 Uiso 1 1 calc R U . . .
H2B H 0.726314 0.298246 0.359454 0.055 Uiso 1 1 calc R U . . .
H2C H 0.702484 0.208594 0.368537 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7120(3) 0.2419(3) 0.2079(3) 0.0363(13) Uani 1 1 d . . . . .
H3A H 0.741753 0.192521 0.223290 0.054 Uiso 1 1 calc R U . . .
H3B H 0.756587 0.283794 0.215086 0.054 Uiso 1 1 calc R U . . .
H3C H 0.685412 0.239592 0.151283 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6356(3) 0.2574(3) 0.2624(3) 0.0245(10) Uani 1 1 d . . . . .
C5 C 0.4746(3) 0.2040(3) 0.2795(3) 0.0248(10) Uani 1 1 d . . . . .
H5 H 0.461504 0.251832 0.303466 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4092(3) 0.1457(3) 0.2709(3) 0.0220(10) Uani 1 1 d . . . . .
C7 C 0.4240(3) 0.0727(3) 0.2351(3) 0.0204(9) Uani 1 1 d . . . . .
C8 C 0.5108(3) 0.0577(3) 0.2099(3) 0.0216(9) Uani 1 1 d . . . . .
C9 C 0.5610(3) 0.1929(3) 0.2528(2) 0.0195(9) Uani 1 1 d . . . . .
C10 C 0.5762(3) 0.1182(3) 0.2196(3) 0.0237(10) Uani 1 1 d . . . . .
H10 H 0.633806 0.108306 0.203121 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4592(3) -0.0414(3) 0.0985(3) 0.0263(11) Uani 1 1 d . . . . .
H11A H 0.474785 -0.090300 0.073936 0.039 Uiso 1 1 calc R U . . .
H11B H 0.457646 0.000255 0.058619 0.039 Uiso 1 1 calc R U . . .
H11C H 0.399687 -0.046165 0.117137 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5317(3) -0.0224(3) 0.1717(3) 0.0245(10) Uani 1 1 d . . . . .
C13 C 0.5308(3) -0.0872(3) 0.2372(3) 0.0301(11) Uani 1 1 d . . . . .
H13C H 0.473727 -0.085025 0.260414 0.045 Uiso 1 1 calc R U . . .
H17D H 0.581411 -0.079121 0.279862 0.045 Uiso 1 1 calc R U . . .
H19D H 0.536865 -0.137985 0.212322 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6273(3) -0.0239(3) 0.1413(3) 0.0338(12) Uani 1 1 d . . . . .
H13D H 0.629205 0.015035 0.098905 0.051 Uiso 1 1 calc R U . . .
H14C H 0.638080 -0.075306 0.119615 0.051 Uiso 1 1 calc R U . . .
H15D H 0.674029 -0.012399 0.186313 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2695(3) 0.2293(3) 0.0816(3) 0.0235(10) Uani 1 1 d . . . . .
C16 C 0.3320(3) 0.1693(3) 0.0688(3) 0.0270(11) Uani 1 1 d . . . . .
H16 H 0.314766 0.116854 0.074388 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4193(3) 0.1864(3) 0.0480(3) 0.0309(11) Uani 1 1 d . . . . .
H17 H 0.459738 0.145715 0.039028 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4456(3) 0.2646(3) 0.0408(3) 0.0342(12) Uani 1 1 d . . . . .
H18 H 0.503959 0.276507 0.027218 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3852(3) 0.3252(3) 0.0538(3) 0.0322(12) Uani 1 1 d . . . . .
H19 H 0.403076 0.377540 0.049099 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2978(3) 0.3074(3) 0.0740(3) 0.0293(11) Uani 1 1 d . . . . .
H20 H 0.257483 0.348229 0.082563 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1761(3) 0.2128(3) 0.1014(3) 0.0219(10) Uani 1 1 d . . . . .
C22 C 0.0968(3) 0.2590(3) 0.0821(3) 0.0253(10) Uani 1 1 d . . . . .
H22 H 0.092370 0.306349 0.053062 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0263(3) 0.2202(3) 0.1146(3) 0.0235(10) Uani 1 1 d . . . . .
C24 C -0.0708(3) 0.2459(3) 0.1168(3) 0.0313(12) Uani 1 1 d . . . . .
H24A H -0.110638 0.200549 0.111564 0.047 Uiso 1 1 calc R U . . .
H24B H -0.088630 0.281705 0.072190 0.047 Uiso 1 1 calc R U . . .
H24C H -0.075746 0.271935 0.168113 0.047 Uiso 1 1 calc R U . . .
C25 C -0.1081(3) 0.0987(3) 0.3312(3) 0.0376(13) Uani 1 1 d . . . . .
H25A H -0.116193 0.150661 0.307959 0.056 Uiso 1 1 calc R U . . .
H25B H -0.133356 0.096989 0.382531 0.056 Uiso 1 1 calc R U . . .
H25C H -0.139373 0.060844 0.293907 0.056 Uiso 1 1 calc R U . . .
C26 C -0.0078(3) 0.0793(3) 0.3457(3) 0.0272(11) Uani 1 1 d . . . . .
C27 C 0.0493(3) 0.0641(3) 0.4171(3) 0.0251(10) Uani 1 1 d . . . . .
H27 H 0.032149 0.061409 0.469788 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1384(3) 0.0533(3) 0.3955(3) 0.0233(10) Uani 1 1 d . . . . .
C29 C 0.2233(3) 0.0321(3) 0.4502(3) 0.0237(10) Uani 1 1 d . . . . .
C30 C 0.2216(3) 0.0355(3) 0.5351(3) 0.0360(13) Uani 1 1 d . . . . .
H30 H 0.170075 0.055376 0.556262 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2967(4) 0.0093(4) 0.5872(3) 0.0509(16) Uani 1 1 d . . . . .
H31 H 0.294246 0.010370 0.643673 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3753(3) -0.0183(3) 0.5586(3) 0.0400(14) Uani 1 1 d . . . . .
H32 H 0.425576 -0.035249 0.594917 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3778(3) -0.0203(3) 0.4747(3) 0.0328(12) Uani 1 1 d . . . . .
H33 H 0.430657 -0.038183 0.454321 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3024(3) 0.0040(3) 0.4204(3) 0.0261(11) Uani 1 1 d . . . . .
H34 H 0.304628 0.001545 0.364022 0.031 Uiso 1 1 calc R U . . .
C35 C -0.1120(3) -0.0311(3) 0.0703(3) 0.0288(11) Uani 1 1 d . . . . .
H35A H -0.145229 -0.035006 0.117130 0.043 Uiso 1 1 calc R U . . .
H35B H -0.134612 -0.070302 0.030353 0.043 Uiso 1 1 calc R U . . .
H35C H -0.120859 0.020520 0.046370 0.043 Uiso 1 1 calc R U . . .
C36 C -0.0110(3) -0.0446(3) 0.0970(3) 0.0252(11) Uani 1 1 d . . . . .
C37 C 0.0444(3) -0.1060(3) 0.0773(3) 0.0238(10) Uani 1 1 d . . . . .
H37 H 0.027092 -0.148912 0.043282 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1326(3) -0.0902(2) 0.1195(3) 0.0204(10) Uani 1 1 d . . . . .
C39 C 0.2154(3) -0.1400(2) 0.1241(3) 0.0226(10) Uani 1 1 d . . . . .
C40 C 0.2714(3) -0.1534(3) 0.1982(3) 0.0232(10) Uani 1 1 d . . . . .
H40 H 0.258927 -0.127910 0.245842 0.028 Uiso 1 1 calc R U . . .
C41 C 0.3457(3) -0.2048(3) 0.2008(3) 0.0273(11) Uani 1 1 d . . . . .
H41 H 0.382712 -0.213938 0.250375 0.033 Uiso 1 1 calc R U . . .
C42 C 0.3649(3) -0.2424(3) 0.1303(3) 0.0327(12) Uani 1 1 d . . . . .
H42 H 0.414909 -0.276720 0.132567 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3110(3) -0.2294(3) 0.0569(3) 0.0388(13) Uani 1 1 d . . . . .
H43 H 0.324322 -0.255034 0.009585 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2370(3) -0.1785(3) 0.0532(3) 0.0332(12) Uani 1 1 d . . . . .
H44 H 0.200944 -0.169520 0.003129 0.040 Uiso 1 1 calc R U . . .
B1 B 0.0145(3) 0.0826(3) 0.1885(3) 0.0251(12) Uani 1 1 d . . . . .
H1AA H -0.063842 0.092900 0.179889 0.030 Uiso 1 1 d 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'
B B 0.0013 0.0007 '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 N1 131.12(13) . . ?
O1 Fe1 N4 131.37(13) . . ?
N1 Fe1 N4 96.53(13) . . ?
O1 Fe1 N6 107.74(13) . . ?
N1 Fe1 N6 84.86(14) . . ?
N4 Fe1 N6 82.12(13) . . ?
O1 Fe1 N13 79.20(12) . . ?
N1 Fe1 N13 91.75(14) . . ?
N4 Fe1 N13 92.06(13) . . ?
N6 Fe1 N13 172.87(13) . . ?
C7 O1 Fe1 116.2(3) . . ?
C21 N1 N2 106.2(3) . . ?
C21 N1 Fe1 137.0(3) . . ?
N2 N1 Fe1 114.8(3) . . ?
C23 N2 N1 110.4(3) . . ?
C23 N2 B1 129.8(4) . . ?
N1 N2 B1 119.4(3) . . ?
C26 N3 N4 108.9(4) . . ?
C26 N3 B1 129.2(4) . . ?
N4 N3 B1 121.6(3) . . ?
C28 N4 N3 107.0(3) . . ?
C28 N4 Fe1 139.1(3) . . ?
N3 N4 Fe1 113.7(3) . . ?
C36 N5 N6 110.6(4) . . ?
C36 N5 B1 129.7(4) . . ?
N6 N5 B1 119.7(3) . . ?
C38 N6 N5 105.7(3) . . ?
C38 N6 Fe1 138.6(3) . . ?
N5 N6 Fe1 114.5(3) . . ?
C6 N13 Fe1 104.9(3) . . ?
C6 N13 H13A 110.8 . . ?
Fe1 N13 H13A 110.8 . . ?
C6 N13 H13B 110.8 . . ?
Fe1 N13 H13B 110.8 . . ?
H13A N13 H13B 108.8 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C1 109.7(4) . . ?
C2 C4 C9 108.2(4) . . ?
C1 C4 C9 110.6(4) . . ?
C2 C4 C3 109.4(4) . . ?
C1 C4 C3 106.9(4) . . ?
C9 C4 C3 112.1(4) . . ?
C6 C5 C9 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C9 C5 H5 119.5 . . ?
C5 C6 C7 122.5(4) . . ?
C5 C6 N13 122.0(4) . . ?
C7 C6 N13 115.2(4) . . ?
O1 C7 C6 118.5(4) . . ?
O1 C7 C8 123.0(4) . . ?
C6 C7 C8 118.5(4) . . ?
C10 C8 C7 117.7(4) . . ?
C10 C8 C12 121.5(4) . . ?
C7 C8 C12 120.7(4) . . ?
C5 C9 C10 115.8(4) . . ?
C5 C9 C4 121.8(4) . . ?
C10 C9 C4 122.3(4) . . ?
C8 C10 C9 124.3(4) . . ?
C8 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C12 C13 109.3(4) . . ?
C11 C12 C8 110.5(4) . . ?
C13 C12 C8 109.0(4) . . ?
C11 C12 C14 107.9(4) . . ?
C13 C12 C14 107.6(4) . . ?
C8 C12 C14 112.4(4) . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H17D 109.5 . . ?
H13C C13 H17D 109.5 . . ?
C12 C13 H19D 109.5 . . ?
H13C C13 H19D 109.5 . . ?
H17D C13 H19D 109.5 . . ?
C12 C14 H13D 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H13D C14 H14C 109.5 . . ?
C12 C14 H15D 109.5 . . ?
H13D C14 H15D 109.5 . . ?
H14C C14 H15D 109.5 . . ?
C20 C15 C16 118.0(4) . . ?
C20 C15 C21 119.5(4) . . ?
C16 C15 C21 122.5(4) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
N1 C21 C22 109.9(4) . . ?
N1 C21 C15 122.6(4) . . ?
C22 C21 C15 127.5(4) . . ?
C23 C22 C21 106.4(4) . . ?
C23 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
N2 C23 C22 107.1(4) . . ?
N2 C23 C24 123.8(4) . . ?
C22 C23 C24 129.0(4) . . ?
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 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 107.6(4) . . ?
N3 C26 C25 121.4(4) . . ?
C27 C26 C25 130.9(4) . . ?
C26 C27 C28 107.0(4) . . ?
C26 C27 H27 126.5 . . ?
C28 C27 H27 126.5 . . ?
N4 C28 C27 109.5(4) . . ?
N4 C28 C29 122.7(4) . . ?
C27 C28 C29 127.7(4) . . ?
C34 C29 C30 118.9(4) . . ?
C34 C29 C28 122.6(4) . . ?
C30 C29 C28 118.3(4) . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 122.1(5) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 118.4(5) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C37 108.0(4) . . ?
N5 C36 C35 123.0(4) . . ?
C37 C36 C35 129.0(4) . . ?
C36 C37 C38 105.6(4) . . ?
C36 C37 H37 127.2 . . ?
C38 C37 H37 127.2 . . ?
N6 C38 C37 110.2(4) . . ?
N6 C38 C39 122.0(4) . . ?
C37 C38 C39 127.7(4) . . ?
C40 C39 C44 118.5(4) . . ?
C40 C39 C38 121.8(4) . . ?
C44 C39 C38 119.6(4) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.0(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.8(5) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
N3 B1 N5 109.1(4) . . ?
N3 B1 N2 110.2(4) . . ?
N5 B1 N2 108.9(3) . . ?
N3 B1 H1AA 106.8 . . ?
N5 B1 H1AA 112.4 . . ?
N2 B1 H1AA 109.4 . . ?
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 1.938(3) . ?
Fe1 N1 2.134(4) . ?
Fe1 N4 2.143(3) . ?
Fe1 N6 2.197(4) . ?
Fe1 N13 2.240(4) . ?
O1 C7 1.361(5) . ?
N1 C21 1.348(5) . ?
N1 N2 1.377(4) . ?
N2 C23 1.361(5) . ?
N2 B1 1.553(6) . ?
N3 C26 1.372(5) . ?
N3 N4 1.394(5) . ?
N3 B1 1.545(6) . ?
N4 C28 1.340(5) . ?
N5 C36 1.352(5) . ?
N5 N6 1.380(5) . ?
N5 B1 1.545(6) . ?
N6 C38 1.352(5) . ?
N13 C6 1.464(5) . ?
N13 H13A 0.8900 . ?
N13 H13B 0.8900 . ?
C1 C4 1.528(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.526(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.538(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.536(6) . ?
C5 C6 1.369(6) . ?
C5 C9 1.398(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(6) . ?
C7 C8 1.404(5) . ?
C8 C10 1.395(6) . ?
C8 C12 1.539(6) . ?
C9 C10 1.405(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.530(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.536(6) . ?
C12 C14 1.540(6) . ?
C13 H13C 0.9600 . ?
C13 H17D 0.9600 . ?
C13 H19D 0.9600 . ?
C14 H13D 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H15D 0.9600 . ?
C15 C20 1.394(6) . ?
C15 C16 1.397(6) . ?
C15 C21 1.469(6) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.399(6) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.487(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.491(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.373(6) . ?
C27 C28 1.402(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.480(6) . ?
C29 C34 1.392(6) . ?
C29 C30 1.395(6) . ?
C30 C31 1.375(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.502(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.380(6) . ?
C37 C38 1.409(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.468(6) . ?
C39 C40 1.393(6) . ?
C39 C44 1.402(6) . ?
C40 C41 1.387(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.369(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
B1 H1AA 1.1484 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N1 N2 C23 -1.2(5) . . . . ?
Fe1 N1 N2 C23 165.3(3) . . . . ?
C21 N1 N2 B1 172.7(4) . . . . ?
Fe1 N1 N2 B1 -20.9(4) . . . . ?
C26 N3 N4 C28 -0.1(5) . . . . ?
B1 N3 N4 C28 -174.2(4) . . . . ?
C26 N3 N4 Fe1 -176.1(3) . . . . ?
B1 N3 N4 Fe1 9.7(5) . . . . ?
C36 N5 N6 C38 -0.4(4) . . . . ?
B1 N5 N6 C38 178.6(4) . . . . ?
C36 N5 N6 Fe1 169.2(3) . . . . ?
B1 N5 N6 Fe1 -11.9(5) . . . . ?
C9 C5 C6 C7 -0.4(7) . . . . ?
C9 C5 C6 N13 -174.4(4) . . . . ?
Fe1 N13 C6 C5 159.7(4) . . . . ?
Fe1 N13 C6 C7 -14.8(4) . . . . ?
Fe1 O1 C7 C6 20.5(5) . . . . ?
Fe1 O1 C7 C8 -157.5(3) . . . . ?
C5 C6 C7 O1 -175.6(4) . . . . ?
N13 C6 C7 O1 -1.2(6) . . . . ?
C5 C6 C7 C8 2.5(7) . . . . ?
N13 C6 C7 C8 176.9(4) . . . . ?
O1 C7 C8 C10 175.9(4) . . . . ?
C6 C7 C8 C10 -2.2(6) . . . . ?
O1 C7 C8 C12 -3.3(6) . . . . ?
C6 C7 C8 C12 178.7(4) . . . . ?
C6 C5 C9 C10 -1.9(6) . . . . ?
C6 C5 C9 C4 -179.5(4) . . . . ?
C2 C4 C9 C5 75.6(5) . . . . ?
C1 C4 C9 C5 -44.6(6) . . . . ?
C3 C4 C9 C5 -163.7(4) . . . . ?
C2 C4 C9 C10 -101.9(5) . . . . ?
C1 C4 C9 C10 138.0(4) . . . . ?
C3 C4 C9 C10 18.8(6) . . . . ?
C7 C8 C10 C9 -0.2(7) . . . . ?
C12 C8 C10 C9 178.9(4) . . . . ?
C5 C9 C10 C8 2.2(6) . . . . ?
C4 C9 C10 C8 179.8(4) . . . . ?
C10 C8 C12 C11 -124.9(4) . . . . ?
C7 C8 C12 C11 54.2(5) . . . . ?
C10 C8 C12 C13 114.9(4) . . . . ?
C7 C8 C12 C13 -66.0(5) . . . . ?
C10 C8 C12 C14 -4.3(6) . . . . ?
C7 C8 C12 C14 174.8(4) . . . . ?
C20 C15 C16 C17 -0.9(7) . . . . ?
C21 C15 C16 C17 178.4(4) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C19 C20 C15 0.1(7) . . . . ?
C16 C15 C20 C19 0.4(7) . . . . ?
C21 C15 C20 C19 -178.9(4) . . . . ?
N2 N1 C21 C22 0.9(5) . . . . ?
Fe1 N1 C21 C22 -161.0(3) . . . . ?
N2 N1 C21 C15 179.7(4) . . . . ?
Fe1 N1 C21 C15 17.8(7) . . . . ?
C20 C15 C21 N1 -149.6(4) . . . . ?
C16 C15 C21 N1 31.2(7) . . . . ?
C20 C15 C21 C22 29.0(7) . . . . ?
C16 C15 C21 C22 -150.3(5) . . . . ?
N1 C21 C22 C23 -0.3(5) . . . . ?
C15 C21 C22 C23 -179.0(4) . . . . ?
N1 N2 C23 C22 1.0(5) . . . . ?
B1 N2 C23 C22 -172.0(4) . . . . ?
N1 N2 C23 C24 -175.1(4) . . . . ?
B1 N2 C23 C24 11.9(7) . . . . ?
C21 C22 C23 N2 -0.4(5) . . . . ?
C21 C22 C23 C24 175.4(4) . . . . ?
N4 N3 C26 C27 -0.1(5) . . . . ?
B1 N3 C26 C27 173.5(4) . . . . ?
N4 N3 C26 C25 177.6(4) . . . . ?
B1 N3 C26 C25 -8.8(7) . . . . ?
N3 C26 C27 C28 0.3(5) . . . . ?
C25 C26 C27 C28 -177.1(5) . . . . ?
N3 N4 C28 C27 0.3(5) . . . . ?
Fe1 N4 C28 C27 174.7(3) . . . . ?
N3 N4 C28 C29 177.2(4) . . . . ?
Fe1 N4 C28 C29 -8.3(7) . . . . ?
C26 C27 C28 N4 -0.3(5) . . . . ?
C26 C27 C28 C29 -177.1(4) . . . . ?
N4 C28 C29 C34 -12.7(7) . . . . ?
C27 C28 C29 C34 163.7(4) . . . . ?
N4 C28 C29 C30 171.7(4) . . . . ?
C27 C28 C29 C30 -12.0(7) . . . . ?
C34 C29 C30 C31 -1.7(7) . . . . ?
C28 C29 C30 C31 174.2(5) . . . . ?
C29 C30 C31 C32 1.9(8) . . . . ?
C30 C31 C32 C33 -0.7(9) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C33 C34 C29 1.0(7) . . . . ?
C30 C29 C34 C33 0.3(7) . . . . ?
C28 C29 C34 C33 -175.4(4) . . . . ?
N6 N5 C36 C37 -0.2(5) . . . . ?
B1 N5 C36 C37 -179.0(4) . . . . ?
N6 N5 C36 C35 179.7(4) . . . . ?
B1 N5 C36 C35 0.9(7) . . . . ?
N5 C36 C37 C38 0.7(5) . . . . ?
C35 C36 C37 C38 -179.2(4) . . . . ?
N5 N6 C38 C37 0.8(4) . . . . ?
Fe1 N6 C38 C37 -164.7(3) . . . . ?
N5 N6 C38 C39 -175.8(4) . . . . ?
Fe1 N6 C38 C39 18.7(6) . . . . ?
C36 C37 C38 N6 -0.9(5) . . . . ?
C36 C37 C38 C39 175.4(4) . . . . ?
N6 C38 C39 C40 41.1(6) . . . . ?
C37 C38 C39 C40 -134.8(5) . . . . ?
N6 C38 C39 C44 -141.9(4) . . . . ?
C37 C38 C39 C44 42.1(6) . . . . ?
C44 C39 C40 C41 -1.0(6) . . . . ?
C38 C39 C40 C41 176.0(4) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C39 -0.6(8) . . . . ?
C40 C39 C44 C43 1.1(7) . . . . ?
C38 C39 C44 C43 -175.9(4) . . . . ?
C26 N3 B1 N5 -117.9(4) . . . . ?
N4 N3 B1 N5 54.9(5) . . . . ?
C26 N3 B1 N2 122.5(4) . . . . ?
N4 N3 B1 N2 -64.6(5) . . . . ?
C36 N5 B1 N3 126.4(4) . . . . ?
N6 N5 B1 N3 -52.3(5) . . . . ?
C36 N5 B1 N2 -113.2(5) . . . . ?
N6 N5 B1 N2 68.0(5) . . . . ?
C23 N2 B1 N3 -115.7(5) . . . . ?
N1 N2 B1 N3 71.8(5) . . . . ?
C23 N2 B1 N5 124.6(4) . . . . ?
N1 N2 B1 N5 -47.9(5) . . . . ?
