#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:40:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179072 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303478.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_4303478
loop_
_publ_author_name
'Fuyu Zhuge'
'Biao Wu'
'Jianjun Liang'
'Jin Yang'
'Yanyan Liu'
'Chuandong Jia'
'Christoph Janiak'
'Ning Tang'
'Xiao-Juan Yang'
_publ_section_title
;
Full- or Half-Encapsulation of Sulfate Anion by a Tris(3-pyridylurea)
Receptor: Effect of the Secondary Coordination Sphere
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10249
_journal_page_last               10256
_journal_paper_doi               10.1021/ic9012685
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C54 H80 Fe N22 O17 S'
_chemical_formula_weight         1397.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   13.8120(14)
_cell_length_b                   13.8120(14)
_cell_length_c                   121.731(10)
_cell_measurement_temperature    293(2)
_cell_volume                     20112(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       149
_diffrn_reflns_limit_l_min       -151
_diffrn_reflns_number            34970
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_correction_T_min  0.8821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8832
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.761
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.761
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1670P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2793
_reflns_number_gt                1269
_reflns_number_total             4625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9012685_si_002_1.cif
_cod_data_source_block           Fe(DABP)3LSO4(H2O)10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4303478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.037755(10) 0.0725(5) Uani 1 3 d S . .
S1 S 0.3333 0.6667 0.03624(3) 0.0989(9) Uani 1 3 d S . .
N1 N 0.1238(3) 0.1222(4) 0.04610(4) 0.0758(12) Uani 1 1 d . . .
N2 N 0.3164(4) 0.1873(4) 0.06921(4) 0.1109(17) Uani 1 1 d . . .
H2A H 0.2920 0.1213 0.0718 0.133 Uiso 1 1 calc R . .
H2B H 0.3720 0.2438 0.0723 0.133 Uiso 1 1 calc R . .
N3 N 0.0153(4) 0.1270(4) 0.02897(4) 0.0798(13) Uani 1 1 d . . .
N4 N -0.0880(6) 0.2011(5) 0.00475(5) 0.149(2) Uani 1 1 d . . .
H4B H -0.0705 0.2591 0.0008 0.179 Uiso 1 1 calc R . .
H4C H -0.1429 0.1371 0.0029 0.179 Uiso 1 1 calc R . .
N5 N -0.1093(8) 0.4197(8) 0.02468(6) 0.146(2) Uani 1 1 d . . .
N6 N 0.0654(6) 0.4633(5) 0.04864(7) 0.127(2) Uani 1 1 d . . .
H6A H 0.1207 0.5238 0.0461 0.153 Uiso 1 1 calc R . .
N7 N 0.1845(6) 0.4842(5) 0.06266(6) 0.1279(19) Uani 1 1 d . . .
H7B H 0.2354 0.5328 0.0584 0.154 Uiso 1 1 calc R . .
N8 N 0.3333 0.6667 0.07767(7) 0.108(3) Uani 1 3 d S . .
C1 C 0.1765(5) 0.1119(5) 0.05512(5) 0.0813(16) Uani 1 1 d . . .
H1A H 0.1514 0.0411 0.0581 0.098 Uiso 1 1 calc R . .
C2 C 0.2658(5) 0.2026(6) 0.06004(5) 0.0896(17) Uani 1 1 d . . .
C3 C 0.3006(5) 0.3100(5) 0.05584(7) 0.105(2) Uani 1 1 d . . .
H3A H 0.3584 0.3734 0.0591 0.126 Uiso 1 1 calc R . .
C4 C 0.2465(5) 0.3178(5) 0.04680(6) 0.0969(18) Uani 1 1 d . . .
H4A H 0.2696 0.3881 0.0438 0.116 Uiso 1 1 calc R . .
C5 C 0.1592(5) 0.2259(5) 0.04187(5) 0.0785(15) Uani 1 1 d . . .
C6 C 0.0983(5) 0.2271(5) 0.03225(5) 0.0767(15) Uani 1 1 d . . .
C7 C 0.1219(6) 0.3227(5) 0.02633(6) 0.0994(19) Uani 1 1 d . . .
H7A H 0.1791 0.3925 0.0285 0.119 Uiso 1 1 calc R . .
C8 C 0.0588(8) 0.3125(7) 0.01707(6) 0.117(2) Uani 1 1 d . . .
H8A H 0.0764 0.3757 0.0129 0.140 Uiso 1 1 calc R . .
C9 C -0.0294(7) 0.2104(7) 0.01393(6) 0.106(2) Uani 1 1 d . . .
C10 C -0.0460(5) 0.1189(5) 0.02000(5) 0.0921(17) Uani 1 1 d . . .
H10A H -0.1021 0.0484 0.0178 0.111 Uiso 1 1 calc R . .
C11 C -0.0266(7) 0.4636(8) 0.03264(10) 0.138(3) Uani 1 1 d . . .
H11A H 0.0337 0.5352 0.0316 0.165 Uiso 1 1 calc R . .
C12 C -0.0286(9) 0.4072(8) 0.04202(9) 0.122(3) Uani 1 1 d . . .
C13 C -0.1121(9) 0.3036(9) 0.04298(8) 0.150(3) Uani 1 1 d . . .
H13A H -0.1109 0.2603 0.0488 0.181 Uiso 1 1 calc R . .
C14 C -0.2004(10) 0.2572(9) 0.03582(10) 0.204(6) Uani 1 1 d . . .
H14A H -0.2635 0.1890 0.0374 0.245 Uiso 1 1 calc R . .
C15 C -0.1946(8) 0.3109(10) 0.02654(11) 0.165(4) Uani 1 1 d . . .
H15A H -0.2491 0.2747 0.0212 0.198 Uiso 1 1 calc R . .
C16 C 0.0765(8) 0.4308(7) 0.05860(10) 0.123(3) Uani 1 1 d . . .
C17 C 0.2213(8) 0.4674(6) 0.07320(7) 0.157(3) Uani 1 1 d . . .
H17A H 0.2898 0.4649 0.0722 0.189 Uiso 1 1 calc R . .
H17B H 0.1652 0.3959 0.0762 0.189 Uiso 1 1 calc R . .
C18 C 0.2414(7) 0.5559(7) 0.08109(6) 0.147(3) Uani 1 1 d . . .
H18A H 0.2592 0.5370 0.0882 0.176 Uiso 1 1 calc R . .
H18B H 0.1735 0.5597 0.0819 0.176 Uiso 1 1 calc R . .
O1 O 0.0049(5) 0.3528(5) 0.06397(5) 0.182(3) Uani 1 1 d . . .
O2 O 0.3333 0.6667 0.04786(9) 0.201(5) Uani 1 3 d S . .
O3 O 0.3671(6) 0.5908(5) 0.03318(6) 0.206(3) Uani 1 1 d . . .
O4 O 0.3639(9) 0.5408(11) 0.00854(8) 0.359(7) Uani 1 1 d . . .
O5 O 0.4562(13) 0.3929(11) 0.00586(8) 0.426(9) Uani 1 1 d . . .
O6 O -0.1460(9) 0.4461(10) 0.07314(12) 0.409(8) Uani 1 1 d . . .
O7 O -0.3333 0.3333 0.0597(2) 0.514(19) Uani 1 3 d S . .
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'
S S 0.1246 0.1234 '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
N3 Fe1 N3 93.43(19) . 2 ?
N3 Fe1 N3 93.43(19) . 3 ?
N3 Fe1 N3 93.43(19) 2 3 ?
N3 Fe1 N1 174.80(19) . 3 ?
N3 Fe1 N1 88.90(16) 2 3 ?
N3 Fe1 N1 81.8(2) 3 3 ?
N3 Fe1 N1 88.90(16) . 2 ?
N3 Fe1 N1 81.8(2) 2 2 ?
N3 Fe1 N1 174.80(19) 3 2 ?
N1 Fe1 N1 96.04(17) 3 2 ?
N3 Fe1 N1 81.8(2) . . ?
N3 Fe1 N1 174.80(19) 2 . ?
N3 Fe1 N1 88.90(16) 3 . ?
N1 Fe1 N1 96.04(17) 3 . ?
N1 Fe1 N1 96.04(17) 2 . ?
O3 S1 O3 113.2(3) 3_565 2_665 ?
O3 S1 O3 113.2(3) 3_565 . ?
O3 S1 O3 113.2(3) 2_665 . ?
O3 S1 O2 105.5(3) 3_565 . ?
O3 S1 O2 105.5(3) 2_665 . ?
O3 S1 O2 105.5(3) . . ?
C5 N1 C1 119.0(5) . . ?
C5 N1 Fe1 113.9(4) . . ?
C1 N1 Fe1 127.1(4) . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C10 N3 C6 120.2(5) . . ?
C10 N3 Fe1 125.4(4) . . ?
C6 N3 Fe1 114.3(4) . . ?
C9 N4 H4B 120.0 . . ?
C9 N4 H4C 120.0 . . ?
H4B N4 H4C 120.0 . . ?
C15 N5 C11 115.3(8) . . ?
C16 N6 C12 125.1(8) . . ?
C16 N6 H6A 117.5 . . ?
C12 N6 H6A 117.5 . . ?
C16 N7 C17 127.3(8) . . ?
C16 N7 H7B 116.3 . . ?
C17 N7 H7B 116.3 . . ?
C18 N8 C18 112.4(4) 3_565 . ?
C18 N8 C18 112.4(4) 3_565 2_665 ?
C18 N8 C18 112.4(4) . 2_665 ?
N1 C1 C2 122.4(6) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 N2 120.0(6) . . ?
C1 C2 C3 118.6(6) . . ?
N2 C2 C3 121.4(6) . . ?
C4 C3 C2 117.7(6) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
C3 C4 C5 122.7(6) . . ?
C3 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?
N1 C5 C4 119.6(6) . . ?
N1 C5 C6 114.4(5) . . ?
C4 C5 C6 126.0(6) . . ?
N3 C6 C7 119.8(6) . . ?
N3 C6 C5 115.5(5) . . ?
C7 C6 C5 124.6(6) . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
N4 C9 C8 120.6(7) . . ?
N4 C9 C10 122.6(7) . . ?
C8 C9 C10 116.4(7) . . ?
N3 C10 C9 123.1(6) . . ?
N3 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
C12 C11 N5 123.6(10) . . ?
C12 C11 H11A 118.2 . . ?
N5 C11 H11A 118.2 . . ?
C13 C12 C11 116.6(11) . . ?
C13 C12 N6 128.4(10) . . ?
C11 C12 N6 114.6(9) . . ?
C12 C13 C14 122.9(10) . . ?
C12 C13 H13A 118.6 . . ?
C14 C13 H13A 118.6 . . ?
C15 C14 C13 119.2(10) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 N5 121.5(10) . . ?
C14 C15 H15A 119.2 . . ?
N5 C15 H15A 119.2 . . ?
O1 C16 N6 127.2(10) . . ?
O1 C16 N7 117.4(11) . . ?
N6 C16 N7 115.0(8) . . ?
N7 C17 C18 112.5(7) . . ?
N7 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N7 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 N8 112.6(7) . . ?
C17 C18 H18A 109.1 . . ?
N8 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
N8 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
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 N3 1.973(4) . ?
Fe1 N3 1.973(4) 2 ?
Fe1 N3 1.973(4) 3 ?
Fe1 N1 1.980(4) 3 ?
Fe1 N1 1.980(4) 2 ?
Fe1 N1 1.980(4) . ?
S1 O3 1.394(6) 3_565 ?
S1 O3 1.394(6) 2_665 ?
S1 O3 1.394(6) . ?
S1 O2 1.416(10) . ?
N1 C5 1.361(6) . ?
N1 C1 1.363(6) . ?
N2 C2 1.388(7) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C10 1.352(6) . ?
N3 C6 1.341(7) . ?
N4 C9 1.347(8) . ?
N4 H4B 0.8600 . ?
N4 H4C 0.8600 . ?
N5 C15 1.389(10) . ?
N5 C11 1.385(10) . ?
N6 C16 1.328(10) . ?
N6 C12 1.389(10) . ?
N6 H6A 0.8600 . ?
N7 C16 1.383(10) . ?
N7 C17 1.441(9) . ?
N7 H7B 0.8600 . ?
N8 C18 1.478(8) 3_565 ?
N8 C18 1.478(8) . ?
N8 C18 1.478(8) 2_665 ?
C1 C2 1.380(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.407(8) . ?
C3 C4 1.364(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.447(7) . ?
C6 C7 1.392(7) . ?
C7 C8 1.388(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.379(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.375(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.319(11) . ?
C13 C14 1.369(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.332(12) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 O1 1.225(8) . ?
C17 C18 1.468(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7B O2 0.86 2.10 2.940(9) 166.3 .
N6 H6A O3 0.86 2.15 2.947(10) 154.2 3_565
N2 H2A O1 0.86 2.43 2.967(8) 121.2 3
N2 H2B O6 0.86 2.40 3.206(13) 156.1 2_665
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
N3 Fe1 N1 C5 -1.9(3) . . . . ?
N3 Fe1 N1 C5 -25(2) 2 . . . ?
N3 Fe1 N1 C5 91.7(4) 3 . . . ?
N1 Fe1 N1 C5 173.3(3) 3 . . . ?
N1 Fe1 N1 C5 -89.9(4) 2 . . . ?
N3 Fe1 N1 C1 180(54) . . . . ?
N3 Fe1 N1 C1 157(2) 2 . . . ?
N3 Fe1 N1 C1 -86.4(4) 3 . . . ?
N1 Fe1 N1 C1 -4.8(4) 3 . . . ?
N1 Fe1 N1 C1 92.0(3) 2 . . . ?
N3 Fe1 N3 C10 -2.9(5) 2 . . . ?
N3 Fe1 N3 C10 90.7(3) 3 . . . ?
N1 Fe1 N3 C10 114(2) 3 . . . ?
N1 Fe1 N3 C10 -84.6(4) 2 . . . ?
N1 Fe1 N3 C10 179(57) . . . . ?
N3 Fe1 N3 C6 -180(57) 2 . . . ?
N3 Fe1 N3 C6 -86.0(4) 3 . . . ?
N1 Fe1 N3 C6 -63(2) 3 . . . ?
N1 Fe1 N3 C6 98.7(4) 2 . . . ?
N1 Fe1 N3 C6 2.4(3) . . . . ?
C5 N1 C1 C2 -1.1(7) . . . . ?
Fe1 N1 C1 C2 176.9(4) . . . . ?
N1 C1 C2 N2 180.0(4) . . . . ?
N1 C1 C2 C3 2.6(8) . . . . ?
C1 C2 C3 C4 -2.7(9) . . . . ?
N2 C2 C3 C4 -179.9(5) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
Fe1 N1 C5 C4 -178.6(4) . . . . ?
C1 N1 C5 C6 179.4(4) . . . . ?
Fe1 N1 C5 C6 1.1(5) . . . . ?
C3 C4 C5 N1 0.2(8) . . . . ?
C3 C4 C5 C6 -179.5(6) . . . . ?
C10 N3 C6 C7 -0.6(7) . . . . ?
Fe1 N3 C6 C7 176.3(4) . . . . ?
C10 N3 C6 C5 -179.4(5) . . . . ?
Fe1 N3 C6 C5 -2.5(6) . . . . ?
N1 C5 C6 N3 0.9(6) . . . . ?
C4 C5 C6 N3 -179(74) . . . . ?
N1 C5 C6 C7 -177.8(5) . . . . ?
C4 C5 C6 C7 2.0(8) . . . . ?
N3 C6 C7 C8 -0.1(8) . . . . ?
C5 C6 C7 C8 178.5(5) . . . . ?
C6 C7 C8 C9 2.8(9) . . . . ?
C7 C8 C9 N4 -178.1(6) . . . . ?
C7 C8 C9 C10 -4.4(10) . . . . ?
C6 N3 C10 C9 -1.3(8) . . . . ?
Fe1 N3 C10 C9 -177.8(4) . . . . ?
N4 C9 C10 N3 177.3(6) . . . . ?
C8 C9 C10 N3 3.7(10) . . . . ?
C15 N5 C11 C12 -2.5(11) . . . . ?
N5 C11 C12 C13 3.6(12) . . . . ?
N5 C11 C12 N6 176.5(7) . . . . ?
C16 N6 C12 C13 -15.8(13) . . . . ?
C16 N6 C12 C11 172.3(7) . . . . ?
C11 C12 C13 C14 -7.8(14) . . . . ?
N6 C12 C13 C14 -179.5(9) . . . . ?
C12 C13 C14 C15 11.0(17) . . . . ?
C13 C14 C15 N5 -9.6(17) . . . . ?
C11 N5 C15 C14 5.5(13) . . . . ?
C12 N6 C16 O1 -6.2(13) . . . . ?
C12 N6 C16 N7 166.0(6) . . . . ?
C17 N7 C16 O1 -7.8(11) . . . . ?
C17 N7 C16 N6 179.1(7) . . . . ?
C16 N7 C17 C18 -101.7(9) . . . . ?
N7 C17 C18 N8 -64.0(10) . . . . ?
C18 N8 C18 C17 146.6(9) 3_565 . . . ?
C18 N8 C18 C17 -85.4(11) 2_665 . . . ?
