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#$Date: 2020-08-15 00:13:27 +0300 (Sat, 15 Aug 2020) $
#$Revision: 255318 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517894.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_4517894
loop_
_publ_author_name
'Chakraborty, Aratrika'
'Chowdhury, Tania'
'Menéndez, María Isabel'
'Chattopadhyay, Tanmay'
_publ_section_title
;
 Iron Complexes Anchored onto Magnetically Separable Graphene Oxide
 Sheets: An Excellent Catalyst for the Synthesis of
 Dihydroquinazoline-Based Compounds
;
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_paper_doi               10.1021/acsami.0c08616
_journal_year                    2020
_chemical_formula_moiety         '2(C22 H23 Br4 Cl Fe N3 O3), C2 N2 O'
_chemical_formula_sum            'C46 H46 Br8 Cl2 Fe2 N8 O7'
_chemical_formula_weight         1644.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.547(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6929(17)
_cell_length_b                   13.9942(15)
_cell_length_c                   27.243(3)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.35
_cell_volume                     5916.4(11)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1311
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28118
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.353
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    6.036
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       needle
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   0.925
_exptl_transmission_factor_min   0.574
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0774
_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)+(0.0394P)²+146.2299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3193
_reflns_number_total             4979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c08616_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        5916.3(12)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4517894
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Fe Fe 0.50246(9) 0.57825(9) 0.29572(5) 0.0323(4) Uani 1 1 d . . . . .
Br1 Br 0.62138(10) 0.67562(9) 0.45931(5) 0.0699(5) Uani 1 1 d . . . . .
Br2 Br 0.46238(12) 1.03744(10) 0.42576(6) 0.0849(6) Uani 1 1 d . . . . .
Br3 Br 0.24935(8) 0.17686(9) 0.37099(5) 0.0653(4) Uani 1 1 d . . . . .
Br4 Br 0.56015(8) 0.37017(10) 0.43444(5) 0.0635(4) Uani 1 1 d . . . . .
Cl1 Cl 0.61243(18) 0.5669(2) 0.24887(11) 0.0513(7) Uani 1 1 d . . . . .
N1 N 0.4541(5) 0.7067(6) 0.2587(3) 0.0336(19) Uani 1 1 d . . . . .
N2 N 0.4135(5) 0.5010(5) 0.2434(3) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.3166(6) 0.5462(6) 0.3928(4) 0.046(2) Uani 1 1 d . . . . .
O1 O 0.5588(4) 0.6552(4) 0.3498(2) 0.0356(16) Uani 1 1 d . . . . .
O2 O 0.5210(4) 0.4578(4) 0.3316(2) 0.0361(17) Uani 1 1 d . . . . .
O3 O 0.3867(4) 0.5948(5) 0.3310(3) 0.0344(16) Uani 1 1 d . . . . .
C1 C 0.5329(6) 0.7357(6) 0.3661(4) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.5582(7) 0.7641(7) 0.4160(4) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.5362(8) 0.8509(8) 0.4345(4) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.552675 0.866761 0.467723 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4892(8) 0.9131(7) 0.4023(4) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.4603(7) 0.8913(7) 0.3535(4) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.426833 0.934514 0.333056 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4821(6) 0.8026(7) 0.3352(4) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.4526(6) 0.7858(7) 0.2831(4) 0.039(3) Uani 1 1 d . . . . .
H7 H 0.429616 0.838399 0.264850 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4253(7) 0.7100(7) 0.2049(4) 0.044(3) Uani 1 1 d . . . . .
H8A H 0.474624 0.699609 0.187882 0.053 Uiso 1 1 calc R U . . .
H8B H 0.402948 0.773342 0.196055 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3560(7) 0.6362(7) 0.1867(4) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.3926(8) 0.5344(7) 0.1911(4) 0.048(3) Uani 1 1 d . . . . .
H10A H 0.350883 0.491091 0.173012 0.057 Uiso 1 1 calc R U . . .
H10B H 0.444375 0.532097 0.175613 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3741(7) 0.4266(7) 0.2551(4) 0.041(3) Uani 1 1 d . . . . .
H11 H 0.332643 0.400648 0.230771 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3883(6) 0.3784(7) 0.3033(4) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.3260(6) 0.3126(7) 0.3123(4) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.278835 0.300276 0.288186 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3348(6) 0.2656(6) 0.3575(4) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.4046(7) 0.2831(7) 0.3935(4) 0.044(3) Uani 1 1 d . . . . .
H15 H 0.409953 0.251352 0.423777 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4660(6) 0.3474(7) 0.3844(4) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.4611(6) 0.3983(7) 0.3393(4) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.2763(8) 0.6462(9) 0.2134(4) 0.060(3) Uani 1 1 d . . . . .
H18A H 0.252025 0.708866 0.207445 0.090 Uiso 1 1 calc R U . . .
H18B H 0.293082 0.636959 0.248377 0.090 Uiso 1 1 calc R U . . .
H18C H 0.234212 0.599046 0.200822 0.090 Uiso 1 1 calc R U . . .
C19 C 0.3289(10) 0.6541(9) 0.1311(5) 0.075(4) Uani 1 1 d . . . . .
H19A H 0.379120 0.655274 0.114837 0.113 Uiso 1 1 calc R U . . .
H19B H 0.299585 0.714355 0.126403 0.113 Uiso 1 1 calc R U . . .
H19C H 0.291063 0.603932 0.117283 0.113 Uiso 1 1 calc R U . . .
C20 C 0.3849(7) 0.5736(7) 0.3755(4) 0.039(3) Uani 1 1 d . . . . .
H20 H 0.436065 0.577972 0.397565 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2338(7) 0.5357(11) 0.3601(5) 0.075(4) Uani 1 1 d . . . . .
H22A H 0.190610 0.514821 0.379205 0.112 Uiso 1 1 calc R U . . .
H22B H 0.217187 0.596070 0.344870 0.112 Uiso 1 1 calc R U . . .
H22C H 0.239590 0.489359 0.334799 0.112 Uiso 1 1 calc R U . . .
C21 C 0.3206(10) 0.5174(11) 0.4458(5) 0.082(4) Uani 1 1 d . . . . .
H21A H 0.264185 0.499270 0.452010 0.123 Uiso 1 1 calc R U . . .
H21B H 0.359288 0.464350 0.452757 0.123 Uiso 1 1 calc R U . . .
H21C H 0.341002 0.570212 0.466867 0.123 Uiso 1 1 calc R U . . .
C1S C 0.250000 0.6387(15) 0.000000 0.074(7) Uani 1 2 d S T P . .
O1S O 0.250000 0.537(3) 0.000000 0.223(12) Uani 1 2 d S T P . .
N1S N 0.1961(15) 0.708(2) 0.0147(9) 0.40(3) Uani 1 1 d D . . . .
C2S C 0.250000 0.790(2) 0.000000 0.31(5) Uani 1 2 d DS T P . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Fe O2 94.7(3) . . ?
O1 Fe N2 166.5(3) . . ?
O2 Fe N2 86.0(3) . . ?
O1 Fe N1 88.9(3) . . ?
O2 Fe N1 167.8(3) . . ?
N2 Fe N1 87.7(3) . . ?
O1 Fe O3 85.5(3) . . ?
O2 Fe O3 86.7(3) . . ?
N2 Fe O3 81.0(3) . . ?
N1 Fe O3 81.9(3) . . ?
O1 Fe Cl1 99.5(2) . . ?
O2 Fe Cl1 98.7(2) . . ?
N2 Fe Cl1 93.7(2) . . ?
N1 Fe Cl1 92.2(2) . . ?
O3 Fe Cl1 172.2(2) . . ?
C7 N1 C8 117.4(8) . . ?
C7 N1 Fe 120.5(7) . . ?
C8 N1 Fe 122.1(6) . . ?
C11 N2 C10 116.7(8) . . ?
C11 N2 Fe 122.7(7) . . ?
C10 N2 Fe 120.6(6) . . ?
C20 N3 C22 121.1(10) . . ?
C20 N3 C21 120.9(10) . . ?
C22 N3 C21 117.9(10) . . ?
C1 O1 Fe 127.9(6) . . ?
C17 O2 Fe 125.4(6) . . ?
C20 O3 Fe 122.6(6) . . ?
O1 C1 C2 121.0(9) . . ?
O1 C1 C6 123.0(9) . . ?
C2 C1 C6 115.9(9) . . ?
C3 C2 C1 123.3(9) . . ?
C3 C2 Br1 119.1(8) . . ?
C1 C2 Br1 117.6(8) . . ?
C4 C3 C2 117.7(10) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C5 123.2(10) . . ?
C3 C4 Br2 119.0(8) . . ?
C5 C4 Br2 117.8(8) . . ?
C4 C5 C6 118.7(9) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 121.2(9) . . ?
C5 C6 C7 115.8(9) . . ?
C1 C6 C7 123.0(9) . . ?
N1 C7 C6 128.0(9) . . ?
N1 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
N1 C8 C9 113.6(8) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C19 106.8(9) . . ?
C8 C9 C10 111.3(9) . . ?
C19 C9 C10 105.9(9) . . ?
C8 C9 C18 112.0(9) . . ?
C19 C9 C18 108.9(10) . . ?
C10 C9 C18 111.6(9) . . ?
N2 C10 C9 113.1(8) . . ?
N2 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C12 125.9(9) . . ?
N2 C11 H11 117.1 . . ?
C12 C11 H11 117.1 . . ?
C13 C12 C17 121.6(9) . . ?
C13 C12 C11 116.5(9) . . ?
C17 C12 C11 121.9(9) . . ?
C14 C13 C12 119.4(9) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 Br3 119.1(8) . . ?
C13 C14 Br3 120.1(8) . . ?
C16 C15 C14 119.6(10) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 122.7(9) . . ?
C15 C16 Br4 118.5(8) . . ?
C17 C16 Br4 118.8(7) . . ?
O2 C17 C16 121.1(9) . . ?
O2 C17 C12 123.0(9) . . ?
C16 C17 C12 115.9(9) . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 N3 124.2(10) . . ?
O3 C20 H20 117.9 . . ?
N3 C20 H20 117.9 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1S C1S N1S 91(3) . 2 ?
N1S C1S O1S 134.6(13) . . ?
N1S C1S O1S 134.6(13) 2 . ?
C1S N1S C2S 94(2) . . ?
N1S C2S N1S 82(2) . 2 ?
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
Fe O1 1.930(6) . ?
Fe O2 1.949(6) . ?
Fe N2 2.136(8) . ?
Fe N1 2.145(8) . ?
Fe O3 2.191(7) . ?
Fe Cl1 2.299(3) . ?
Br1 C2 1.887(10) . ?
Br2 C4 1.922(10) . ?
Br3 C14 1.903(9) . ?
Br4 C16 1.883(10) . ?
N1 C7 1.293(12) . ?
N1 C8 1.468(12) . ?
N2 C11 1.275(12) . ?
N2 C10 1.489(13) . ?
N3 C20 1.292(13) . ?
N3 C22 1.469(15) . ?
N3 C21 1.492(15) . ?
O1 C1 1.298(11) . ?
O2 C17 1.296(11) . ?
O3 C20 1.252(12) . ?
C1 C2 1.415(14) . ?
C1 C6 1.422(13) . ?
C2 C3 1.379(14) . ?
C3 C4 1.371(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(14) . ?
C5 C6 1.399(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.445(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.528(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C19 1.532(15) . ?
C9 C10 1.534(14) . ?
C9 C18 1.543(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.466(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(14) . ?
C12 C17 1.417(13) . ?
C13 C14 1.384(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(14) . ?
C15 C16 1.368(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.412(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C1S N1S 1.39(3) . ?
C1S N1S 1.39(3) 2 ?
C1S O1S 1.42(3) . ?
N1S C2S 1.51(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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe O1 C1 C2 153.5(8) . . . . ?
Fe O1 C1 C6 -30.1(13) . . . . ?
O1 C1 C2 C3 176.6(10) . . . . ?
C6 C1 C2 C3 -0.2(16) . . . . ?
O1 C1 C2 Br1 -6.0(13) . . . . ?
C6 C1 C2 Br1 177.2(7) . . . . ?
C1 C2 C3 C4 -1.7(18) . . . . ?
Br1 C2 C3 C4 -179.0(9) . . . . ?
C2 C3 C4 C5 2.9(19) . . . . ?
C2 C3 C4 Br2 -176.8(8) . . . . ?
C3 C4 C5 C6 -2.3(18) . . . . ?
Br2 C4 C5 C6 177.5(8) . . . . ?
C4 C5 C6 C1 0.2(15) . . . . ?
C4 C5 C6 C7 -177.5(10) . . . . ?
O1 C1 C6 C5 -175.8(9) . . . . ?
C2 C1 C6 C5 0.9(14) . . . . ?
O1 C1 C6 C7 1.8(15) . . . . ?
C2 C1 C6 C7 178.5(9) . . . . ?
C8 N1 C7 C6 -176.0(10) . . . . ?
Fe N1 C7 C6 1.4(14) . . . . ?
C5 C6 C7 N1 -170.2(10) . . . . ?
C1 C6 C7 N1 12.0(16) . . . . ?
C7 N1 C8 C9 -127.4(10) . . . . ?
Fe N1 C8 C9 55.3(11) . . . . ?
N1 C8 C9 C19 176.0(10) . . . . ?
N1 C8 C9 C10 -68.9(12) . . . . ?
N1 C8 C9 C18 56.8(12) . . . . ?
C11 N2 C10 C9 120.1(10) . . . . ?
Fe N2 C10 C9 -58.1(11) . . . . ?
C8 C9 C10 N2 70.6(12) . . . . ?
C19 C9 C10 N2 -173.7(10) . . . . ?
C18 C9 C10 N2 -55.3(12) . . . . ?
C10 N2 C11 C12 176.3(10) . . . . ?
Fe N2 C11 C12 -5.6(14) . . . . ?
N2 C11 C12 C13 165.6(10) . . . . ?
N2 C11 C12 C17 -13.7(16) . . . . ?
C17 C12 C13 C14 0.3(15) . . . . ?
C11 C12 C13 C14 -179.0(9) . . . . ?
C12 C13 C14 C15 -0.2(15) . . . . ?
C12 C13 C14 Br3 179.0(7) . . . . ?
C13 C14 C15 C16 -0.2(16) . . . . ?
Br3 C14 C15 C16 -179.4(8) . . . . ?
C14 C15 C16 C17 0.5(15) . . . . ?
C14 C15 C16 Br4 179.6(8) . . . . ?
Fe O2 C17 C16 -143.1(7) . . . . ?
Fe O2 C17 C12 38.3(12) . . . . ?
C15 C16 C17 O2 -179.1(9) . . . . ?
Br4 C16 C17 O2 1.8(12) . . . . ?
C15 C16 C17 C12 -0.4(14) . . . . ?
Br4 C16 C17 C12 -179.5(7) . . . . ?
C13 C12 C17 O2 178.6(9) . . . . ?
C11 C12 C17 O2 -2.1(15) . . . . ?
C13 C12 C17 C16 0.0(14) . . . . ?
C11 C12 C17 C16 179.3(9) . . . . ?
Fe O3 C20 N3 -151.6(8) . . . . ?
C22 N3 C20 O3 1.3(16) . . . . ?
C21 N3 C20 O3 176.9(10) . . . . ?
N1S C1S N1S C2S -0.002(2) 2 . . . ?
O1S C1S N1S C2S 180.000(2) . . . . ?
C1S N1S C2S N1S 0.002(4) . . . 2 ?
