#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/02/4110279.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_4110279
loop_
_publ_author_name
'W. Hill Harman'
'Christopher J. Chang'
_publ_contact_author_email       ' chrischang@berkeley.edu'
_publ_contact_author_name        ' Christopher J. Chang'
_publ_section_title
;
 N₂O Activation and Oxidation Reactivity from a Non-Heme Iron Pyrrole
 Platform
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15128
_journal_page_last               15129
_journal_paper_doi               10.1021/ja076842g
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C24 H48 Na O6, C33 H27 Fe N4, C4 H8 O'
_chemical_formula_sum            'C61 H83 Fe N4 Na O7'
_chemical_formula_weight         1063.17
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             'Fri Sep  7 16:08:31 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.596(1)
_cell_length_b                   13.596(1)
_cell_length_c                   55.303(5)
_cell_measurement_reflns_used    5247
_cell_measurement_temperature    168.2
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      2.2
_cell_volume                     8853.2(12)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 1.9272
_diffrn_measured_fraction_theta_max 1.9272
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            17024
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       prism
_exptl_crystal_F_000             3420.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3055
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0147
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0536
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                3055
_reflns_number_total             3918
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ja076842gsi20070910_011208.cif
_cod_data_source_block           '[Na(THF)6][tpaPhFe]*THF'
_cod_original_cell_volume        8853(1)
_cod_original_sg_symbol_H-M      'R 3 c '
_cod_original_formula_sum        'C61 H83 Fe N4 Na O7 '
_cod_database_code               4110279
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
-x+y,y,1/2+z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-y,1/3-x,5/6+z
2/3+x,1/3+x-y,5/6+z
2/3-x+y,1/3+y,5/6+z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-y,2/3-x,1/6+z
1/3+x,2/3+x-y,1/6+z
1/3-x+y,2/3+y,1/6+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_calc_flag
_atom_site_refinement_flags
Fe1 Fe 1.0000 0.0000 0.2655 0.04689(8) Uani 1.00 d SP
Na1 Na 0.6667 -0.6667 0.31901(3) 0.0482(2) Uani 1.00 d SP
O1 O 0.8060(2) -0.5212(2) 0.29363(4) 0.0614(6) Uani 1.00 d .
O2 O 0.8116(2) -0.6615(2) 0.34451(4) 0.0636(7) Uani 1.00 d .
O3 O 0.9772(9) 0.008(1) 0.14258(10) 0.064(2) Uiso 0.33 d P
N1 N 1.0000 0.0000 0.30490(6) 0.0573(6) Uani 1.00 d SP
N2 N 0.8357(2) -0.1165(2) 0.27010(4) 0.0505(6) Uani 1.00 d .
C1 C 0.8811(3) -0.0412(3) 0.31177(5) 0.0660(10) Uani 1.00 d .
C2 C 0.8019(3) -0.1308(3) 0.29418(5) 0.0584(9) Uani 1.00 d .
C3 C 0.7002(3) -0.2258(3) 0.29710(6) 0.067(1) Uani 1.00 d .
C4 C 0.6658(3) -0.2761(3) 0.27391(7) 0.0633(9) Uani 1.00 d .
C5 C 0.7495(3) -0.2087(3) 0.25793(5) 0.0525(8) Uani 1.00 d .
C6 C 0.7590(2) -0.2261(3) 0.23243(5) 0.0536(8) Uani 1.00 d .
C7 C 0.7052(3) -0.3359(3) 0.22272(6) 0.072(1) Uani 1.00 d .
C8 C 0.7159(4) -0.3549(4) 0.19851(8) 0.086(1) Uani 1.00 d .
C9 C 0.7792(4) -0.2672(5) 0.18358(6) 0.090(1) Uani 1.00 d .
C10 C 0.8343(3) -0.1559(4) 0.19223(6) 0.088(1) Uani 1.00 d .
C11 C 0.8226(3) -0.1356(3) 0.21662(5) 0.0679(10) Uani 1.00 d .
C12 C 0.7813(3) -0.4740(4) 0.27277(7) 0.089(1) Uani 1.00 d .
C13 C 0.8870(4) -0.3712(4) 0.26615(10) 0.112(2) Uani 1.00 d .
C14 C 0.9800(4) -0.3852(4) 0.27649(8) 0.094(1) Uani 1.00 d .
C15 C 0.9249(3) -0.4611(3) 0.29797(7) 0.076(1) Uani 1.00 d .
C16 C 0.8554(4) -0.5980(4) 0.36632(7) 0.088(1) Uani 1.00 d .
C17 C 0.8978(4) -0.6611(4) 0.38049(8) 0.094(1) Uani 1.00 d .
C18 C 0.9372(5) -0.7092(5) 0.36177(9) 0.123(2) Uani 1.00 d .
C19 C 0.8515(4) -0.7400(5) 0.34178(8) 0.094(2) Uani 1.00 d .
C20 C 1.0280(7) 0.1043(7) 0.1281(2) 0.071(2) Uiso 0.42 d P
C21 C 1.020(1) 0.0728(9) 0.1018(2) 0.070(2) Uiso 0.42 d P
C22 C 0.917(1) -0.001(2) 0.1297(3) 0.084(4) Uiso 0.25 d P
C23 C 0.959(2) 0.016(2) 0.1018(3) 0.066(4) Uiso 0.25 d P
H1 H 0.6602 -0.2558 0.3123 0.0812 Uiso 1.00 calc .
H2 H 0.5960 -0.3440 0.2700 0.0793 Uiso 1.00 calc .
H3 H 0.6583 -0.4011 0.2331 0.0898 Uiso 1.00 calc .
H4 H 0.6772 -0.4343 0.1926 0.1040 Uiso 1.00 calc .
H5 H 0.7841 -0.2791 0.1669 0.1181 Uiso 1.00 calc .
H6 H 0.8818 -0.0907 0.1816 0.1054 Uiso 1.00 calc .
H7 H 0.8607 -0.0581 0.2225 0.0816 Uiso 1.00 calc .
H8 H 0.8686 -0.0681 0.3277 0.0821 Uiso 1.00 calc .
H9 H 0.8679 0.0231 0.3110 0.0821 Uiso 1.00 calc .
H10 H 0.7523 -0.5232 0.2600 0.1143 Uiso 1.00 calc .
H11 H 0.7267 -0.4489 0.2773 0.1143 Uiso 1.00 calc .
H12 H 0.8918 -0.3651 0.2487 0.1497 Uiso 1.00 calc .
H13 H 0.8909 -0.3043 0.2724 0.1497 Uiso 1.00 calc .
H14 H 1.0036 -0.4257 0.2648 0.1152 Uiso 1.00 calc .
H15 H 1.0459 -0.3167 0.2803 0.1152 Uiso 1.00 calc .
H16 H 0.9422 -0.4141 0.3125 0.0942 Uiso 1.00 calc .
H17 H 0.9525 -0.5127 0.3011 0.0942 Uiso 1.00 calc .
H18 H 0.9114 -0.5234 0.3632 0.1054 Uiso 1.00 calc .
H19 H 0.7923 -0.5967 0.3747 0.1054 Uiso 1.00 calc .
H20 H 0.9575 -0.6142 0.3912 0.1199 Uiso 1.00 calc .
H21 H 0.8381 -0.7219 0.3904 0.1199 Uiso 1.00 calc .
H22 H 1.0117 -0.6601 0.3573 0.1623 Uiso 1.00 calc .
H23 H 0.9353 -0.7799 0.3682 0.1623 Uiso 1.00 calc .
H24 H 0.7872 -0.8182 0.3425 0.1193 Uiso 1.00 calc .
H25 H 0.8844 -0.7333 0.3258 0.1193 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Na Na 0.036 0.025
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 FE1 N2 82.71(6) . . . ?
N1 FE1 N2 82.71(6) 1_555 1_555 2_645 ?
N1 FE1 N2 82.71(6) 1_555 1_555 3_765 ?
N2 FE1 N2 118.42(3) 1_555 1_555 2_645 ?
N2 FE1 N2 118.42(3) 1_555 1_555 3_765 ?
N2 FE1 N2 118.42(3) 2_645 1_555 3_765 ?
O1 NA1 O1 89.07(8) 1_555 1_555 2_535 ?
O1 NA1 O1 89.07(8) 1_555 1_555 3_755 ?
O1 NA1 O2 91.22(7) . . . ?
O1 NA1 O2 90.84(7) 1_555 1_555 2_535 ?
O1 NA1 O2 179.69(9) 1_555 1_555 3_755 ?
O1 NA1 O1 89.07(8) 2_535 1_555 3_755 ?
O1 NA1 O2 179.69(9) 2_535 1_555 1_555 ?
O1 NA1 O2 91.22(7) 2_535 1_555 2_535 ?
O1 NA1 O2 90.84(8) 2_535 1_555 3_755 ?
O1 NA1 O2 90.84(7) 3_755 1_555 1_555 ?
O1 NA1 O2 179.69(9) 3_755 1_555 2_535 ?
O1 NA1 O2 91.22(7) 3_755 1_555 3_755 ?
O2 NA1 O2 88.86(8) 1_555 1_555 2_535 ?
O2 NA1 O2 88.86(8) 1_555 1_555 3_755 ?
O2 NA1 O2 88.86(8) 2_535 1_555 3_755 ?
NA1 O1 C12 125.0(2) . . . ?
NA1 O1 C15 125.4(2) . . . ?
C12 O1 C15 109.3(3) . . . ?
NA1 O2 C16 127.0(2) . . . ?
NA1 O2 C19 122.1(2) . . . ?
C16 O2 C19 110.0(3) . . . ?
O3 O3 O3 60.000(3) 2_645 1_555 3_765 ?
O3 O3 C20 123(1) 2_645 1_555 1_555 ?
O3 O3 C20 76(1) 2_645 1_555 2_645 ?
O3 O3 C22 116(2) 2_645 1_555 1_555 ?
O3 O3 C22 26.9(7) 2_645 1_555 2_645 ?
O3 O3 C22 88(1) 2_645 1_555 3_765 ?
O3 O3 C20 76(1) 3_765 1_555 1_555 ?
O3 O3 C20 124(1) 3_765 1_555 2_645 ?
O3 O3 C22 136(1) 3_765 1_555 1_555 ?
O3 O3 C22 66(1) 3_765 1_555 2_645 ?
O3 O3 C22 39(1) 3_765 1_555 3_765 ?
C20 O3 C20 105.3(7) 1_555 1_555 2_645 ?
C20 O3 C22 73(1) . . . ?
C20 O3 C22 105.8(8) 1_555 1_555 2_645 ?
C20 O3 C22 37.6(8) 1_555 1_555 3_765 ?
C20 O3 C22 41(1) 2_645 1_555 1_555 ?
C20 O3 C22 59.1(8) 2_645 1_555 2_645 ?
C20 O3 C22 113.3(8) 2_645 1_555 3_765 ?
C22 O3 C22 93(1) 1_555 1_555 2_645 ?
C22 O3 C22 100(1) 1_555 1_555 3_765 ?
C22 O3 C22 79.4(8) 2_645 1_555 3_765 ?
FE1 N1 C1 105.0(2) . . . ?
FE1 N1 C1 105.0(2) 1_555 1_555 2_645 ?
FE1 N1 C1 105.0(2) 1_555 1_555 3_765 ?
C1 N1 C1 113.6(1) 1_555 1_555 2_645 ?
C1 N1 C1 113.6(1) 1_555 1_555 3_765 ?
C1 N1 C1 113.6(1) 2_645 1_555 3_765 ?
FE1 N2 C2 113.1(2) . . . ?
FE1 N2 C5 139.0(2) . . . ?
C2 N2 C5 105.5(2) . . . ?
N1 C1 C2 110.2(2) . . . ?
N2 C2 C1 116.9(3) . . . ?
N2 C2 C3 110.9(3) . . . ?
C1 C2 C3 132.2(3) . . . ?
C2 C3 C4 106.6(3) . . . ?
C3 C4 C5 107.3(3) . . . ?
N2 C5 C4 109.6(3) . . . ?
N2 C5 C6 121.1(2) . . . ?
C4 C5 C6 129.2(3) . . . ?
C5 C6 C7 120.5(3) . . . ?
C5 C6 C11 122.1(3) . . . ?
C7 C6 C11 117.5(3) . . . ?
C6 C7 C8 121.5(4) . . . ?
C7 C8 C9 120.5(4) . . . ?
C8 C9 C10 120.5(3) . . . ?
C9 C10 C11 119.4(4) . . . ?
C6 C11 C10 120.6(3) . . . ?
O1 C12 C13 106.8(3) . . . ?
C12 C13 C14 105.9(3) . . . ?
C13 C14 C15 103.2(3) . . . ?
O1 C15 C14 107.1(3) . . . ?
O2 C16 C17 105.2(3) . . . ?
C16 C17 C18 102.8(4) . . . ?
C17 C18 C19 103.8(4) . . . ?
O2 C19 C18 104.1(3) . . . ?
O3 C20 O3 27.4(5) 1_555 1_555 3_765 ?
O3 C20 C21 111.0(8) . . . ?
O3 C20 C22 42.7(7) . . . ?
O3 C20 C22 75(1) 1_555 1_555 3_765 ?
O3 C20 C23 89.3(9) . . . ?
O3 C20 C23 97.9(8) 1_555 1_555 3_765 ?
O3 C20 C21 110.9(8) 3_765 1_555 1_555 ?
O3 C20 C22 67.3(9) 3_765 1_555 1_555 ?
O3 C20 C22 49(1) 3_765 1_555 3_765 ?
O3 C20 C23 98.3(9) 3_765 1_555 1_555 ?
O3 C20 C23 89.0(9) 3_765 1_555 3_765 ?
C21 C20 C22 83.6(10) . . . ?
C21 C20 C22 87(1) 1_555 1_555 3_765 ?
C21 C20 C23 25.8(5) . . . ?
C21 C20 C23 25.7(5) 1_555 1_555 3_765 ?
C22 C20 C22 106(1) 1_555 1_555 3_765 ?
C22 C20 C23 57.8(10) . . . ?
C22 C20 C23 86.9(10) 1_555 1_555 3_765 ?
C22 C20 C23 95(1) 3_765 1_555 1_555 ?
C22 C20 C23 62(1) 3_765 1_555 3_765 ?
C23 C20 C23 38.2(9) 1_555 1_555 3_765 ?
C20 C21 C21 102.6(6) 1_555 1_555 2_645 ?
C20 C21 C21 103.1(6) 1_555 1_555 3_765 ?
C20 C21 C22 32.1(7) 1_555 1_555 3_765 ?
C20 C21 C23 99(1) . . . ?
C20 C21 C23 104.9(9) 1_555 1_555 2_645 ?
C20 C21 C23 100(1) 1_555 1_555 3_765 ?
C21 C21 C21 60.000(5) 2_645 1_555 3_765 ?
C21 C21 C22 100.9(7) 2_645 1_555 3_765 ?
C21 C21 C23 17(1) 2_645 1_555 1_555 ?
C21 C21 C23 30.0(6) 2_645 1_555 2_645 ?
C21 C21 C23 77(1) 2_645 1_555 3_765 ?
C21 C21 C22 74.9(10) 3_765 1_555 3_765 ?
C21 C21 C23 77(1) 3_765 1_555 1_555 ?
C21 C21 C23 30.0(6) 3_765 1_555 2_645 ?
C21 C21 C23 17(1) 3_765 1_555 3_765 ?
C22 C21 C23 107(1) 3_765 1_555 1_555 ?
C22 C21 C23 87(1) 3_765 1_555 2_645 ?
C22 C21 C23 68(1) 3_765 1_555 3_765 ?
C23 C21 C23 47(1) 1_555 1_555 2_645 ?
C23 C21 C23 95(2) 1_555 1_555 3_765 ?
C23 C21 C23 47(1) 2_645 1_555 3_765 ?
O3 C22 O3 23.7(8) 1_555 1_555 2_645 ?
O3 C22 O3 16.5(5) 1_555 1_555 3_765 ?
O3 C22 C20 64(1) . . . ?
O3 C22 C20 89(1) 1_555 1_555 2_645 ?
O3 C22 C21 115(1) 1_555 1_555 2_645 ?
O3 C22 C23 115(1) . . . ?
O3 C22 O3 24.4(4) 2_645 1_555 3_765 ?
O3 C22 C20 77.3(10) 2_645 1_555 1_555 ?
O3 C22 C20 66(1) 2_645 1_555 2_645 ?
O3 C22 C21 96(1) 2_645 1_555 2_645 ?
O3 C22 C23 104(1) 2_645 1_555 1_555 ?
O3 C22 C20 53.5(8) 3_765 1_555 1_555 ?
O3 C22 C20 89(1) 3_765 1_555 2_645 ?
O3 C22 C21 102(1) 3_765 1_555 2_645 ?
O3 C22 C23 98(1) 3_765 1_555 1_555 ?
C20 C22 C20 132(1) 1_555 1_555 2_645 ?
C20 C22 C21 95(1) 1_555 1_555 2_645 ?
C20 C22 C23 71(1) . . . ?
C20 C22 C21 60(1) 2_645 1_555 2_645 ?
C20 C22 C23 87(1) 2_645 1_555 1_555 ?
C21 C22 C23 27.6(7) 2_645 1_555 1_555 ?
C20 C23 C20 74.2(8) 1_555 1_555 2_645 ?
C20 C23 C21 54(1) . . . ?
C20 C23 C21 124(1) 1_555 1_555 2_645 ?
C20 C23 C21 88(1) 1_555 1_555 3_765 ?
C20 C23 C22 50.4(9) . . . ?
C20 C23 C23 106(1) 1_555 1_555 2_645 ?
C20 C23 C23 71(1) 1_555 1_555 3_765 ?
C20 C23 C21 124(1) 2_645 1_555 1_555 ?
C20 C23 C21 54(1) 2_645 1_555 2_645 ?
C20 C23 C21 87(1) 2_645 1_555 3_765 ?
C20 C23 C22 30.1(8) 2_645 1_555 1_555 ?
C20 C23 C23 70(1) 2_645 1_555 2_645 ?
C20 C23 C23 105(1) 2_645 1_555 3_765 ?
C21 C23 C21 144(2) 1_555 1_555 2_645 ?
C21 C23 C21 72(1) 1_555 1_555 3_765 ?
C21 C23 C22 105(1) . . . ?
C21 C23 C23 102(1) 1_555 1_555 2_645 ?
C21 C23 C23 42(1) 1_555 1_555 3_765 ?
C21 C23 C21 72(1) 2_645 1_555 3_765 ?
C21 C23 C22 83(1) 2_645 1_555 1_555 ?
C21 C23 C23 42(1) 2_645 1_555 2_645 ?
C21 C23 C23 102(1) 2_645 1_555 3_765 ?
C21 C23 C22 103(1) 3_765 1_555 1_555 ?
C21 C23 C23 30.0(8) 3_765 1_555 2_645 ?
C21 C23 C23 30.0(8) 3_765 1_555 3_765 ?
C22 C23 C23 96(1) 1_555 1_555 2_645 ?
C22 C23 C23 107.8(8) 1_555 1_555 3_765 ?
C23 C23 C23 60.000(2) 2_645 1_555 3_765 ?
N1 C1 H8 109.963 . . . no
N1 C1 H9 107.811 . . . no
C2 C1 H8 112.041 . . . no
C2 C1 H9 108.592 . . . no
H8 C1 H9 108.072 . . . no
C2 C3 H1 126.559 . . . no
C4 C3 H1 126.734 . . . no
C3 C4 H2 126.615 . . . no
C5 C4 H2 126.046 . . . no
C6 C7 H3 119.862 . . . no
C8 C7 H3 118.657 . . . no
C7 C8 H4 118.232 . . . no
C9 C8 H4 121.268 . . . no
C8 C9 H5 121.030 . . . no
C10 C9 H5 118.349 . . . no
C9 C10 H6 121.623 . . . no
C11 C10 H6 118.944 . . . no
C6 C11 H7 120.428 . . . no
C10 C11 H7 118.985 . . . no
O1 C12 H10 113.740 . . . no
O1 C12 H11 109.604 . . . no
C13 C12 H10 111.282 . . . no
C13 C12 H11 106.279 . . . no
H10 C12 H11 108.856 . . . no
C12 C13 H12 108.857 . . . no
C12 C13 H13 112.404 . . . no
C14 C13 H12 111.659 . . . no
C14 C13 H13 109.829 . . . no
H12 C13 H13 108.231 . . . no
C13 C14 H14 110.483 . . . no
C13 C14 H15 114.174 . . . no
C15 C14 H14 108.635 . . . no
C15 C14 H15 113.995 . . . no
H14 C14 H15 106.332 . . . no
O1 C15 H16 110.298 . . . no
O1 C15 H17 110.910 . . . no
C14 C15 H16 109.120 . . . no
C14 C15 H17 113.453 . . . no
H16 C15 H17 105.939 . . . no
O2 C16 H18 111.498 . . . no
O2 C16 H19 107.727 . . . no
C17 C16 H18 112.840 . . . no
C17 C16 H19 111.077 . . . no
H18 C16 H19 108.341 . . . no
C16 C17 H20 113.227 . . . no
C16 C17 H21 112.695 . . . no
C18 C17 H20 111.225 . . . no
C18 C17 H21 110.556 . . . no
H20 C17 H21 106.464 . . . no
C17 C18 H22 112.359 . . . no
C17 C18 H23 109.462 . . . no
C19 C18 H22 114.841 . . . no
C19 C18 H23 110.169 . . . no
H22 C18 H23 106.161 . . . no
O2 C19 H24 109.787 . . . no
O2 C19 H25 110.676 . . . no
C18 C19 H24 114.783 . . . no
C18 C19 H25 112.722 . . . no
H24 C19 H25 104.825 . . . no
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 N1 2.179(4) . yes
FE1 N2 2.006(2) . yes
FE1 N2 2.006(2) 2_645 yes
FE1 N2 2.006(2) 3_765 yes
NA1 O1 2.392(2) . yes
NA1 O1 2.392(2) 2_535 yes
NA1 O1 2.392(2) 3_755 yes
NA1 O2 2.396(2) . yes
NA1 O2 2.396(2) 2_535 yes
NA1 O2 2.396(2) 3_755 yes
O1 C12 1.440(4) . yes
O1 C15 1.421(4) . yes
O2 C16 1.428(4) . yes
O2 C19 1.427(5) . yes
O3 O3 0.66(1) 2_645 yes
O3 O3 0.66(1) 3_765 yes
O3 C20 1.39(1) . yes
O3 C20 1.38(2) 2_645 yes
O3 C22 1.05(2) . yes
O3 C22 1.59(2) 2_645 yes
O3 C22 1.46(2) 3_765 yes
N1 C1 1.471(4) . yes
N1 C1 1.471(4) 2_645 yes
N1 C1 1.471(4) 3_765 yes
N2 C2 1.391(3) . yes
N2 C5 1.389(4) . yes
C1 C2 1.509(5) . yes
C2 C3 1.350(5) . yes
C3 C4 1.418(5) . yes
C4 C5 1.369(4) . yes
C5 C6 1.446(4) . yes
C6 C7 1.400(4) . yes
C6 C11 1.401(4) . yes
C7 C8 1.385(5) . yes
C8 C9 1.349(6) . yes
C9 C10 1.395(7) . yes
C10 C11 1.402(4) . yes
C12 C13 1.465(6) . yes
C13 C14 1.485(6) . yes
C14 C15 1.505(5) . yes
C16 C17 1.476(6) . yes
C17 C18 1.462(6) . yes
C18 C19 1.505(6) . yes
C20 C21 1.51(1) . yes
C20 C22 1.48(2) . yes
C20 C22 0.92(2) 3_765 yes
C20 C23 1.82(2) . yes
C20 C23 1.83(2) 3_765 yes
C21 C21 1.53(2) 2_645 yes
C21 C21 1.53(2) 3_765 yes
C21 C22 1.73(2) 3_765 yes
C21 C23 0.80(2) . yes
C21 C23 1.57(1) 2_645 yes
C21 C23 0.81(2) 3_765 yes
C22 C23 1.62(2) . yes
C23 C23 1.19(3) 2_645 yes
C23 C23 1.19(3) 3_765 yes
C1 H8 0.938 . no
C1 H9 0.978 . no
C3 H1 0.971 . no
C4 H2 0.961 . no
C7 H3 0.978 . no
C8 H4 0.990 . no
C9 H5 0.946 . no
C10 H6 0.989 . no
C11 H7 0.969 . no
C12 H10 0.915 . no
C12 H11 0.991 . no
C13 H12 0.965 . no
C13 H13 0.949 . no
C14 H14 1.000 . no
C14 H15 0.938 . no
C15 H16 0.981 . no
C15 H17 0.962 . no
C16 H18 0.931 . no
C16 H19 0.982 . no
C17 H20 0.950 . no
C17 H21 0.987 . no
C18 H22 0.926 . no
C18 H23 1.013 . no
C19 H24 0.983 . no
C19 H25 0.974 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
NA1 C19 3.378(4) .
NA1 C19 3.378(4) 2_535
NA1 C19 3.378(4) 3_755
NA1 C15 3.418(4) .
NA1 C15 3.418(4) 2_535
NA1 C15 3.418(4) 3_755
NA1 C12 3.427(4) .
NA1 C12 3.427(4) 2_535
NA1 C12 3.427(4) 3_755
NA1 C16 3.450(4) .
NA1 C16 3.450(4) 2_535
NA1 C16 3.450(4) 3_755
O1 O1 3.356(4) 2_535
O1 O1 3.356(4) 3_755
O1 C12 3.403(4) 3_755
O1 C19 3.409(4) 2_535
O1 O2 3.411(3) 2_535
O1 O2 3.422(3) .
O2 O2 3.355(4) 2_535
O2 O2 3.355(4) 3_755
O2 C16 3.447(5) 3_755
O2 C15 3.497(4) .
O3 C10 3.372(9) 3_765
O3 C10 3.457(10) .
C3 C22 3.38(2) 18_644
C4 C22 3.32(2) 18_644
C4 C23 3.51(2) 18_644
C5 C13 3.566(5) .
C14 C20 3.39(1) 16_654
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
FE1 N1 C1 C2 36.0(2) 1_555 1_555 1_555 1_555 yes
FE1 N1 C1 C2 36.0(2) 1_555 1_555 2_645 2_645 yes
FE1 N1 C1 C2 36.0(2) 1_555 1_555 3_765 3_765 yes
FE1 N2 C2 C1 14.2(3) 1_555 1_555 1_555 1_555 yes
FE1 N2 C2 C3 -166.2(2) 1_555 1_555 1_555 1_555 yes
FE1 N2 C5 C4 160.4(2) 1_555 1_555 1_555 1_555 yes
FE1 N2 C5 C6 -16.1(5) 1_555 1_555 1_555 1_555 yes
FE1 N2 C2 C1 14.2(3) 1_555 2_645 2_645 2_645 yes
FE1 N2 C2 C3 -166.2(2) 1_555 2_645 2_645 2_645 yes
FE1 N2 C5 C4 160.4(2) 1_555 2_645 2_645 2_645 yes
FE1 N2 C5 C6 -16.1(5) 1_555 2_645 2_645 2_645 yes
FE1 N2 C2 C1 14.2(3) 1_555 3_765 3_765 3_765 yes
FE1 N2 C2 C3 -166.2(2) 1_555 3_765 3_765 3_765 yes
FE1 N2 C5 C4 160.4(2) 1_555 3_765 3_765 3_765 yes
FE1 N2 C5 C6 -16.1(5) 1_555 3_765 3_765 3_765 yes
NA1 O1 C12 C13 166.8(3) 1_555 1_555 1_555 1_555 yes
NA1 O1 C15 C14 175.4(2) 1_555 1_555 1_555 1_555 yes
NA1 O1 C12 C13 166.8(3) 1_555 2_535 2_535 2_535 yes
NA1 O1 C15 C14 175.4(2) 1_555 2_535 2_535 2_535 yes
NA1 O1 C12 C13 166.8(3) 1_555 3_755 3_755 3_755 yes
NA1 O1 C15 C14 175.4(2) 1_555 3_755 3_755 3_755 yes
NA1 O2 C16 C17 154.0(3) 1_555 1_555 1_555 1_555 yes
NA1 O2 C19 C18 -177.9(3) 1_555 1_555 1_555 1_555 yes
NA1 O2 C16 C17 154.0(3) 1_555 2_535 2_535 2_535 yes
NA1 O2 C19 C18 -177.9(3) 1_555 2_535 2_535 2_535 yes
NA1 O2 C16 C17 154.0(3) 1_555 3_755 3_755 3_755 yes
NA1 O2 C19 C18 -177.9(3) 1_555 3_755 3_755 3_755 yes
O1 NA1 O1 C12 90.0(3) 1_555 1_555 2_535 2_535 yes
O1 NA1 O1 C15 -95.9(3) 1_555 1_555 2_535 2_535 yes
O1 NA1 O1 C12 1.0(3) 1_555 1_555 3_755 3_755 yes
O1 NA1 O1 C15 175.0(3) 1_555 1_555 3_755 3_755 yes
O1 NA1 O2 C16 94.6(3) 1_555 1_555 1_555 1_555 yes
O1 NA1 O2 C19 -97.1(3) 1_555 1_555 1_555 1_555 yes
O1 NA1 O2 C16 -176.3(3) 1_555 1_555 2_535 2_535 yes
O1 NA1 O2 C19 -8.0(3) 1_555 1_555 2_535 2_535 yes
O1 NA1 O2 C16 -102(17) 1_555 1_555 3_755 3_755 yes
O1 NA1 O2 C19 66(17) 1_555 1_555 3_755 3_755 yes
O1 C12 C13 C14 22.7(5) 1_555 1_555 1_555 1_555 yes
O1 C15 C14 C13 23.1(5) 1_555 1_555 1_555 1_555 yes
O2 NA1 O1 C12 -179.1(3) 1_555 1_555 1_555 1_555 yes
O2 NA1 O1 C15 -5.1(3) 1_555 1_555 1_555 1_555 yes
O2 NA1 O1 C12 -73(17) 1_555 1_555 2_535 2_535 yes
O2 NA1 O1 C15 100(17) 1_555 1_555 2_535 2_535 yes
O2 NA1 O1 C12 -90.2(3) 1_555 1_555 3_755 3_755 yes
O2 NA1 O1 C15 83.8(3) 1_555 1_555 3_755 3_755 yes
O2 NA1 O2 C16 -85.1(3) 1_555 1_555 2_535 2_535 yes
O2 NA1 O2 C19 83.2(3) 1_555 1_555 2_535 2_535 yes
O2 NA1 O2 C16 3.8(3) 1_555 1_555 3_755 3_755 yes
O2 NA1 O2 C19 172.1(3) 1_555 1_555 3_755 3_755 yes
O2 C16 C17 C18 32.7(5) 1_555 1_555 1_555 1_555 yes
O2 C19 C18 C17 28.2(6) 1_555 1_555 1_555 1_555 yes
O3 O3 O3 C20 -44(1) 1_555 2_645 3_765 1_555 yes
O3 O3 O3 C20 -143.5(4) 1_555 2_645 3_765 3_765 yes
O3 O3 O3 C22 -29.2(7) 1_555 2_645 3_765 1_555 yes
O3 O3 O3 C22 -130(1) 1_555 2_645 3_765 2_645 yes
O3 O3 O3 C22 -97(3) 1_555 2_645 3_765 3_765 yes
O3 O3 C20 C21 95(1) 1_555 2_645 2_645 2_645 yes
O3 O3 C20 C22 13(1) 1_555 2_645 2_645 1_555 yes
O3 O3 C20 C22 149(1) 1_555 2_645 2_645 2_645 yes
O3 O3 C20 C23 72(1) 1_555 2_645 2_645 1_555 yes
O3 O3 C20 C23 109(1) 1_555 2_645 2_645 2_645 yes
O3 O3 C20 C21 -57(2) 1_555 2_645 3_765 3_765 yes
O3 O3 C20 C22 -123(2) 1_555 2_645 3_765 2_645 yes
O3 O3 C20 C22 16(1) 1_555 2_645 3_765 3_765 yes
O3 O3 C20 C23 -70(2) 1_555 2_645 3_765 2_645 yes
O3 O3 C20 C23 -33(2) 1_555 2_645 3_765 3_765 yes
O3 O3 C22 C20 53(2) 1_555 2_645 1_555 1_555 yes
O3 O3 C22 C20 -159(2) 1_555 2_645 1_555 2_645 yes
O3 O3 C22 C21 146(2) 1_555 2_645 1_555 2_645 yes
O3 O3 C22 C23 120(2) 1_555 2_645 1_555 1_555 yes
O3 O3 C22 C20 -46(3) 1_555 2_645 2_645 2_645 yes
O3 O3 C22 C20 92(4) 1_555 2_645 2_645 3_765 yes
O3 O3 C22 C21 35(4) 1_555 2_645 2_645 3_765 yes
O3 O3 C22 C23 5(4) 1_555 2_645 2_645 2_645 yes
O3 O3 C22 C20 -18(1) 1_555 2_645 3_765 1_555 yes
O3 O3 C22 C20 -165(1) 1_555 2_645 3_765 3_765 yes
O3 O3 C22 C21 -78(1) 1_555 2_645 3_765 1_555 yes
O3 O3 C22 C23 -106(1) 1_555 2_645 3_765 3_765 yes
O3 O3 O3 C20 43(1) 1_555 3_765 2_645 2_645 yes
O3 O3 O3 C20 143.5(4) 1_555 3_765 2_645 3_765 yes
O3 O3 O3 C22 29.2(7) 1_555 3_765 2_645 1_555 yes
O3 O3 O3 C22 130(1) 1_555 3_765 2_645 2_645 yes
O3 O3 O3 C22 97(3) 1_555 3_765 2_645 3_765 yes
O3 O3 C20 C21 -95(1) 1_555 3_765 1_555 1_555 yes
O3 O3 C20 C22 -22(1) 1_555 3_765 1_555 1_555 yes
O3 O3 C20 C22 -162(2) 1_555 3_765 1_555 3_765 yes
O3 O3 C20 C23 -72(1) 1_555 3_765 1_555 1_555 yes
O3 O3 C20 C23 -109(1) 1_555 3_765 1_555 3_765 yes
O3 O3 C20 C21 56(2) 1_555 3_765 3_765 3_765 yes
O3 O3 C20 C22 -24(2) 1_555 3_765 3_765 2_645 yes
O3 O3 C20 C22 110(2) 1_555 3_765 3_765 3_765 yes
O3 O3 C20 C23 34(2) 1_555 3_765 3_765 2_645 yes
O3 O3 C20 C23 71(1) 1_555 3_765 3_765 3_765 yes
O3 O3 C22 C20 125(4) 1_555 3_765 1_555 1_555 yes
O3 O3 C22 C20 -87(4) 1_555 3_765 1_555 2_645 yes
O3 O3 C22 C21 -147(4) 1_555 3_765 1_555 2_645 yes
O3 O3 C22 C23 -175(4) 1_555 3_765 1_555 1_555 yes
O3 O3 C22 C20 11(1) 1_555 3_765 2_645 2_645 yes
O3 O3 C22 C20 159(1) 1_555 3_765 2_645 3_765 yes
O3 O3 C22 C21 105(1) 1_555 3_765 2_645 3_765 yes
O3 O3 C22 C23 78(1) 1_555 3_765 2_645 2_645 yes
O3 O3 C22 C20 19(2) 1_555 3_765 3_765 1_555 yes
O3 O3 C22 C20 -119(2) 1_555 3_765 3_765 3_765 yes
O3 O3 C22 C21 -37(3) 1_555 3_765 3_765 1_555 yes
O3 O3 C22 C23 -67(3) 1_555 3_765 3_765 3_765 yes
O3 C20 O3 C20 121(1) 1_555 1_555 3_765 3_765 yes
O3 C20 O3 C22 22(1) 1_555 1_555 3_765 1_555 yes
O3 C20 O3 C22 82(1) 1_555 1_555 3_765 2_645 yes
O3 C20 O3 C22 162(2) 1_555 1_555 3_765 3_765 yes
O3 C20 C21 C21 17(1) 1_555 1_555 1_555 2_645 yes
O3 C20 C21 C21 -44(1) 1_555 1_555 1_555 3_765 yes
O3 C20 C21 C22 -73(1) 1_555 1_555 1_555 3_765 yes
O3 C20 C21 C23 34(2) 1_555 1_555 1_555 1_555 yes
O3 C20 C21 C23 -13(1) 1_555 1_555 1_555 2_645 yes
O3 C20 C21 C23 -62(2) 1_555 1_555 1_555 3_765 yes
O3 C20 C22 C20 -62(2) 1_555 1_555 1_555 2_645 yes
O3 C20 C22 C21 -116(1) 1_555 1_555 1_555 2_645 yes
O3 C20 C22 C23 -131(1) 1_555 1_555 1_555 1_555 yes
O3 C20 C22 C20 44(2) 1_555 1_555 3_765 3_765 yes
O3 C20 C22 C21 112.4(8) 1_555 1_555 3_765 1_555 yes
O3 C20 C22 C23 107(1) 1_555 1_555 3_765 3_765 yes
O3 C20 C23 C20 9.5(5) 1_555 1_555 1_555 2_645 yes
O3 C20 C23 C21 -147(2) 1_555 1_555 1_555 1_555 yes
O3 C20 C23 C21 -11(2) 1_555 1_555 1_555 2_645 yes
O3 C20 C23 C21 -78(1) 1_555 1_555 1_555 3_765 yes
O3 C20 C23 C22 30.6(9) 1_555 1_555 1_555 1_555 yes
O3 C20 C23 C23 -54(2) 1_555 1_555 1_555 2_645 yes
O3 C20 C23 C23 -103(1) 1_555 1_555 1_555 3_765 yes
O3 C20 C23 C20 -35.5(6) 1_555 1_555 3_765 3_765 yes
O3 C20 C23 C21 123(1) 1_555 1_555 3_765 1_555 yes
O3 C20 C23 C21 53(1) 1_555 1_555 3_765 2_645 yes
O3 C20 C23 C21 -12(2) 1_555 1_555 3_765 3_765 yes
O3 C20 C23 C22 -69(1) 1_555 1_555 3_765 3_765 yes
O3 C20 C23 C23 78(1) 1_555 1_555 3_765 1_555 yes
O3 C20 C23 C23 29(2) 1_555 1_555 3_765 2_645 yes
O3 C20 O3 C20 -122(1) 1_555 2_645 2_645 3_765 yes
O3 C20 O3 C22 -13(1) 1_555 2_645 2_645 1_555 yes
O3 C20 O3 C22 -149(1) 1_555 2_645 2_645 2_645 yes
O3 C20 O3 C22 -60(1) 1_555 2_645 2_645 3_765 yes
O3 C20 C21 C21 -15(1) 1_555 2_645 2_645 1_555 yes
O3 C20 C21 C21 46(1) 1_555 2_645 2_645 3_765 yes
O3 C20 C21 C22 -44(1) 1_555 2_645 2_645 1_555 yes
O3 C20 C21 C23 -33(2) 1_555 2_645 2_645 1_555 yes
O3 C20 C21 C23 64(2) 1_555 2_645 2_645 2_645 yes
O3 C20 C21 C23 15(1) 1_555 2_645 2_645 3_765 yes
O3 C20 C22 C20 52(1) 1_555 2_645 1_555 1_555 yes
O3 C20 C22 C21 120(1) 1_555 2_645 1_555 2_645 yes
O3 C20 C22 C23 115(1) 1_555 2_645 1_555 1_555 yes
O3 C20 C22 C20 -47(2) 1_555 2_645 2_645 3_765 yes
O3 C20 C22 C21 -101.6(10) 1_555 2_645 2_645 3_765 yes
O3 C20 C22 C23 -116.5(10) 1_555 2_645 2_645 2_645 yes
O3 C20 C23 C20 -9.5(5) 1_555 2_645 1_555 1_555 yes
O3 C20 C23 C21 13(2) 1_555 2_645 1_555 1_555 yes
O3 C20 C23 C21 149(1) 1_555 2_645 1_555 2_645 yes
O3 C20 C23 C21 79(1) 1_555 2_645 1_555 3_765 yes
O3 C20 C23 C22 -43(1) 1_555 2_645 1_555 1_555 yes
O3 C20 C23 C23 104(1) 1_555 2_645 1_555 2_645 yes
O3 C20 C23 C23 55(2) 1_555 2_645 1_555 3_765 yes
O3 C20 C23 C20 35.4(6) 1_555 2_645 2_645 3_765 yes
O3 C20 C23 C21 -52(1) 1_555 2_645 2_645 1_555 yes
O3 C20 C23 C21 -121(2) 1_555 2_645 2_645 2_645 yes
O3 C20 C23 C21 14(2) 1_555 2_645 2_645 3_765 yes
O3 C20 C23 C22 56(1) 1_555 2_645 2_645 2_645 yes
O3 C20 C23 C23 -77(1) 1_555 2_645 2_645 1_555 yes
O3 C20 C23 C23 -28(2) 1_555 2_645 2_645 3_765 yes
O3 C22 O3 C20 159(2) 1_555 1_555 2_645 2_645 yes
O3 C22 O3 C20 -115(2) 1_555 1_555 2_645 3_765 yes
O3 C22 O3 C22 -157(2) 1_555 1_555 2_645 2_645 yes
O3 C22 O3 C22 -66(2) 1_555 1_555 2_645 3_765 yes
O3 C22 O3 C20 -125(4) 1_555 1_555 3_765 1_555 yes
O3 C22 O3 C20 135(4) 1_555 1_555 3_765 3_765 yes
O3 C22 O3 C22 108(4) 1_555 1_555 3_765 2_645 yes
O3 C22 O3 C22 -150(4) 1_555 1_555 3_765 3_765 yes
O3 C22 C20 C21 130(1) 1_555 1_555 1_555 1_555 yes
O3 C22 C20 C22 45(1) 1_555 1_555 1_555 3_765 yes
O3 C22 C20 C23 131(1) 1_555 1_555 1_555 1_555 yes
O3 C22 C20 C23 105(1) 1_555 1_555 1_555 3_765 yes
O3 C22 C20 C21 -120(1) 1_555 1_555 2_645 2_645 yes
O3 C22 C20 C22 -38(1) 1_555 1_555 2_645 2_645 yes
O3 C22 C20 C23 -115(1) 1_555 1_555 2_645 1_555 yes
O3 C22 C20 C23 -96(1) 1_555 1_555 2_645 2_645 yes
O3 C22 C21 C20 73(2) 1_555 1_555 2_645 2_645 yes
O3 C22 C21 C21 -77(2) 1_555 1_555 2_645 1_555 yes
O3 C22 C21 C21 -23(2) 1_555 1_555 2_645 3_765 yes
O3 C22 C21 C23 -95(2) 1_555 1_555 2_645 1_555 yes
O3 C22 C21 C23 -6(3) 1_555 1_555 2_645 2_645 yes
O3 C22 C21 C23 -50(2) 1_555 1_555 2_645 3_765 yes
O3 C22 C23 C20 -48(1) 1_555 1_555 1_555 1_555 yes
O3 C22 C23 C20 88(2) 1_555 1_555 1_555 2_645 yes
O3 C22 C23 C21 -46(3) 1_555 1_555 1_555 1_555 yes
O3 C22 C23 C21 97(2) 1_555 1_555 1_555 2_645 yes
O3 C22 C23 C21 28(2) 1_555 1_555 1_555 3_765 yes
O3 C22 C23 C23 57(3) 1_555 1_555 1_555 2_645 yes
O3 C22 C23 C23 -2(3) 1_555 1_555 1_555 3_765 yes
O3 C22 O3 C20 46(3) 1_555 2_645 2_645 2_645 yes
O3 C22 O3 C20 -92(4) 1_555 2_645 2_645 3_765 yes
O3 C22 O3 C22 20(3) 1_555 2_645 2_645 1_555 yes
O3 C22 O3 C22 -58(3) 1_555 2_645 2_645 3_765 yes
O3 C22 O3 C20 -74(1) 1_555 2_645 3_765 1_555 yes
O3 C22 O3 C20 -159(1) 1_555 2_645 3_765 3_765 yes
O3 C22 O3 C22 -25(1) 1_555 2_645 3_765 1_555 yes
O3 C22 O3 C22 -116(1) 1_555 2_645 3_765 3_765 yes
O3 C22 C20 C21 115.8(8) 1_555 2_645 2_645 2_645 yes
O3 C22 C20 C22 30(1) 1_555 2_645 2_645 1_555 yes
O3 C22 C20 C23 90.2(9) 1_555 2_645 2_645 1_555 yes
O3 C22 C20 C23 116.5(10) 1_555 2_645 2_645 2_645 yes
O3 C22 C20 C21 -104.2(8) 1_555 2_645 3_765 3_765 yes
O3 C22 C20 C22 -21(1) 1_555 2_645 3_765 3_765 yes
O3 C22 C20 C23 -98(1) 1_555 2_645 3_765 2_645 yes
O3 C22 C20 C23 -79(1) 1_555 2_645 3_765 3_765 yes
O3 C22 C21 C20 82(1) 1_555 2_645 3_765 3_765 yes
O3 C22 C21 C21 -13(1) 1_555 2_645 3_765 1_555 yes
O3 C22 C21 C21 -68(1) 1_555 2_645 3_765 2_645 yes
O3 C22 C21 C23 -40(1) 1_555 2_645 3_765 1_555 yes
O3 C22 C21 C23 -85(2) 1_555 2_645 3_765 2_645 yes
O3 C22 C21 C23 3(2) 1_555 2_645 3_765 3_765 yes
O3 C22 C23 C20 -46.7(8) 1_555 2_645 2_645 2_645 yes
O3 C22 C23 C20 89(1) 1_555 2_645 2_645 3_765 yes
O3 C22 C23 C21 29(2) 1_555 2_645 2_645 1_555 yes
O3 C22 C23 C21 -45(2) 1_555 2_645 2_645 2_645 yes
O3 C22 C23 C21 99(2) 1_555 2_645 2_645 3_765 yes
O3 C22 C23 C23 -1(2) 1_555 2_645 2_645 1_555 yes
O3 C22 C23 C23 59(2) 1_555 2_645 2_645 3_765 yes
O3 C22 O3 C20 66(1) 1_555 3_765 2_645 2_645 yes
O3 C22 O3 C20 165(1) 1_555 3_765 2_645 3_765 yes
O3 C22 O3 C22 39(1) 1_555 3_765 2_645 1_555 yes
O3 C22 O3 C22 140(1) 1_555 3_765 2_645 2_645 yes
O3 C22 O3 C20 -19(2) 1_555 3_765 3_765 1_555 yes
O3 C22 O3 C20 119(2) 1_555 3_765 3_765 3_765 yes
O3 C22 O3 C22 14(1) 1_555 3_765 3_765 1_555 yes
O3 C22 O3 C22 94(2) 1_555 3_765 3_765 2_645 yes
O3 C22 C20 C21 -112.4(8) 1_555 3_765 1_555 1_555 yes
O3 C22 C20 C22 -29(1) 1_555 3_765 1_555 1_555 yes
O3 C22 C20 C23 -87.9(9) 1_555 3_765 1_555 1_555 yes
O3 C22 C20 C23 -107(1) 1_555 3_765 1_555 3_765 yes
O3 C22 C20 C21 109.7(8) 1_555 3_765 3_765 3_765 yes
O3 C22 C20 C22 24(1) 1_555 3_765 3_765 2_645 yes
O3 C22 C20 C23 84.1(9) 1_555 3_765 3_765 2_645 yes
O3 C22 C20 C23 110(1) 1_555 3_765 3_765 3_765 yes
O3 C22 C21 C20 58(1) 1_555 3_765 1_555 1_555 yes
O3 C22 C21 C21 -37(1) 1_555 3_765 1_555 2_645 yes
O3 C22 C21 C21 -92(1) 1_555 3_765 1_555 3_765 yes
O3 C22 C21 C23 -20(2) 1_555 3_765 1_555 1_555 yes
O3 C22 C21 C23 -64(1) 1_555 3_765 1_555 2_645 yes
O3 C22 C21 C23 -109(2) 1_555 3_765 1_555 3_765 yes
O3 C22 C23 C20 65(1) 1_555 3_765 3_765 1_555 yes
O3 C22 C23 C20 -70(1) 1_555 3_765 3_765 3_765 yes
O3 C22 C23 C21 75(2) 1_555 3_765 3_765 1_555 yes
O3 C22 C23 C21 5(2) 1_555 3_765 3_765 2_645 yes
O3 C22 C23 C21 -69(2) 1_555 3_765 3_765 3_765 yes
O3 C22 C23 C23 34(2) 1_555 3_765 3_765 1_555 yes
O3 C22 C23 C23 -25(3) 1_555 3_765 3_765 2_645 yes
N1 FE1 N2 C2 5.7(2) 1_555 1_555 1_555 1_555 yes
N1 FE1 N2 C5 -153.2(3) 1_555 1_555 1_555 1_555 yes
N1 FE1 N2 C2 5.7(2) 1_555 1_555 2_645 2_645 yes
N1 FE1 N2 C5 -153.2(3) 1_555 1_555 2_645 2_645 yes
N1 FE1 N2 C2 5.7(2) 1_555 1_555 3_765 3_765 yes
N1 FE1 N2 C5 -153.2(3) 1_555 1_555 3_765 3_765 yes
N1 C1 C2 N2 -35.7(4) 1_555 1_555 1_555 1_555 yes
N1 C1 C2 C3 144.9(4) 1_555 1_555 1_555 1_555 yes
N1 C1 C2 N2 -35.7(4) 1_555 2_645 2_645 2_645 yes
N1 C1 C2 C3 144.9(4) 1_555 2_645 2_645 2_645 yes
N1 C1 C2 N2 -35.7(4) 1_555 3_765 3_765 3_765 yes
N1 C1 C2 C3 144.9(4) 1_555 3_765 3_765 3_765 yes
N2 FE1 N1 C1 -23.6(2) 1_555 1_555 1_555 1_555 yes
N2 FE1 N1 C1 96.4(2) 1_555 1_555 1_555 2_645 yes
N2 FE1 N1 C1 -143.6(2) 1_555 1_555 1_555 3_765 yes
N2 FE1 N2 C2 -71.9(2) 1_555 1_555 2_645 2_645 yes
N2 FE1 N2 C5 129.2(3) 1_555 1_555 2_645 2_645 yes
N2 FE1 N2 C2 83.3(2) 1_555 1_555 3_765 3_765 yes
N2 FE1 N2 C5 -75.6(3) 1_555 1_555 3_765 3_765 yes
N2 C2 C3 C4 0.1(4) 1_555 1_555 1_555 1_555 yes
N2 C5 C4 C3 -0.5(3) 1_555 1_555 1_555 1_555 yes
N2 C5 C6 C7 150.4(3) 1_555 1_555 1_555 1_555 yes
N2 C5 C6 C11 -28.8(4) 1_555 1_555 1_555 1_555 yes
C1 N1 C1 C2 150.0(3) 1_555 1_555 2_645 2_645 yes
C1 N1 C1 C2 -78.1(4) 1_555 1_555 3_765 3_765 yes
C1 C2 N2 C5 -180.0(3) 1_555 1_555 1_555 1_555 yes
C1 C2 C3 C4 179.6(3) 1_555 1_555 1_555 1_555 yes
C2 N2 C5 C4 0.5(3) 1_555 1_555 1_555 1_555 yes
C2 N2 C5 C6 -176.0(3) 1_555 1_555 1_555 1_555 yes
C2 C3 C4 C5 0.2(4) 1_555 1_555 1_555 1_555 yes
C3 C2 N2 C5 -0.4(4) 1_555 1_555 1_555 1_555 yes
C3 C4 C5 C6 175.7(3) 1_555 1_555 1_555 1_555 yes
C4 C5 C6 C7 -25.4(5) 1_555 1_555 1_555 1_555 yes
C4 C5 C6 C11 155.4(3) 1_555 1_555 1_555 1_555 yes
C5 C6 C7 C8 -178.0(3) 1_555 1_555 1_555 1_555 yes
C5 C6 C11 C10 177.0(3) 1_555 1_555 1_555 1_555 yes
C6 C7 C8 C9 0.1(6) 1_555 1_555 1_555 1_555 yes
C6 C11 C10 C9 1.9(5) 1_555 1_555 1_555 1_555 yes
C7 C6 C11 C10 -2.2(5) 1_555 1_555 1_555 1_555 yes
C7 C8 C9 C10 -0.4(6) 1_555 1_555 1_555 1_555 yes
C8 C7 C6 C11 1.1(5) 1_555 1_555 1_555 1_555 yes
C8 C9 C10 C11 -0.6(6) 1_555 1_555 1_555 1_555 yes
C12 O1 C15 C14 -9.7(4) 1_555 1_555 1_555 1_555 yes
C12 C13 C14 C15 -27.7(5) 1_555 1_555 1_555 1_555 yes
C13 C12 O1 C15 -8.0(5) 1_555 1_555 1_555 1_555 yes
C16 O2 C19 C18 -7.8(5) 1_555 1_555 1_555 1_555 yes
C16 C17 C18 C19 -37.2(6) 1_555 1_555 1_555 1_555 yes
C17 C16 O2 C19 -15.4(5) 1_555 1_555 1_555 1_555 yes
C20 O3 O3 C20 -99(1) 1_555 1_555 2_645 2_645 yes
C20 O3 O3 C20 0(2) 1_555 1_555 2_645 3_765 yes
C20 O3 O3 C22 -86(1) 1_555 1_555 2_645 1_555 yes
C20 O3 O3 C22 -53(4) 1_555 1_555 2_645 2_645 yes
C20 O3 O3 C22 14(1) 1_555 1_555 2_645 3_765 yes
C20 O3 O3 C20 -99(1) 1_555 1_555 3_765 3_765 yes
C20 O3 O3 C22 -45(3) 1_555 1_555 3_765 1_555 yes
C20 O3 O3 C22 -114.3(8) 1_555 1_555 3_765 2_645 yes
C20 O3 O3 C22 -12(1) 1_555 1_555 3_765 3_765 yes
C20 O3 C20 O3 121(1) 1_555 1_555 2_645 2_645 yes
C20 O3 C20 C21 26.2(9) 1_555 1_555 2_645 2_645 yes
C20 O3 C20 C22 -40(1) 1_555 1_555 2_645 1_555 yes
C20 O3 C20 C22 99.5(8) 1_555 1_555 2_645 2_645 yes
C20 O3 C20 C23 12.5(7) 1_555 1_555 2_645 1_555 yes
C20 O3 C20 C23 49.6(7) 1_555 1_555 2_645 2_645 yes
C20 O3 C22 C21 82(1) 1_555 1_555 1_555 2_645 yes
C20 O3 C22 C23 52(1) 1_555 1_555 1_555 1_555 yes
C20 O3 C22 C21 -11(1) 1_555 1_555 2_645 3_765 yes
C20 O3 C22 C23 -39(1) 1_555 1_555 2_645 2_645 yes
C20 O3 C22 C21 -54(1) 1_555 1_555 3_765 1_555 yes
C20 O3 C22 C23 -80(1) 1_555 1_555 3_765 3_765 yes
C20 O3 O3 C20 99(1) 1_555 3_765 1_555 2_645 yes
C20 O3 O3 C22 45(3) 1_555 3_765 1_555 1_555 yes
C20 O3 O3 C22 114.3(8) 1_555 3_765 1_555 2_645 yes
C20 O3 O3 C22 12(1) 1_555 3_765 1_555 3_765 yes
C20 O3 O3 C20 0(2) 1_555 3_765 2_645 2_645 yes
C20 O3 O3 C20 99(1) 1_555 3_765 2_645 3_765 yes
C20 O3 O3 C22 -15(1) 1_555 3_765 2_645 1_555 yes
C20 O3 O3 C22 86(3) 1_555 3_765 2_645 2_645 yes
C20 O3 O3 C22 53(2) 1_555 3_765 2_645 3_765 yes
C20 O3 C20 O3 -122(1) 1_555 3_765 3_765 2_645 yes
C20 O3 C20 C21 -27.0(9) 1_555 3_765 3_765 3_765 yes
C20 O3 C20 C22 -108(1) 1_555 3_765 3_765 2_645 yes
C20 O3 C20 C22 26(1) 1_555 3_765 3_765 3_765 yes
C20 O3 C20 C23 -49.9(7) 1_555 3_765 3_765 2_645 yes
C20 O3 C20 C23 -12.5(7) 1_555 3_765 3_765 3_765 yes
C20 O3 C22 C21 87(1) 1_555 3_765 1_555 2_645 yes
C20 O3 C22 C23 59(1) 1_555 3_765 1_555 1_555 yes
C20 O3 C22 C21 30(1) 1_555 3_765 2_645 3_765 yes
C20 O3 C22 C23 4(1) 1_555 3_765 2_645 2_645 yes
C20 O3 C22 C21 -56(1) 1_555 3_765 3_765 1_555 yes
C20 O3 C22 C23 -86(2) 1_555 3_765 3_765 3_765 yes
C20 C21 C21 C20 0(1) 1_555 1_555 2_645 2_645 yes
C20 C21 C21 C21 -98.0(8) 1_555 1_555 2_645 3_765 yes
C20 C21 C21 C22 14(1) 1_555 1_555 2_645 1_555 yes
C20 C21 C21 C23 81(4) 1_555 1_555 2_645 1_555 yes
C20 C21 C21 C23 -97(1) 1_555 1_555 2_645 2_645 yes
C20 C21 C21 C23 -97(1) 1_555 1_555 2_645 3_765 yes
C20 C21 C21 C20 0(1) 1_555 1_555 3_765 3_765 yes
C20 C21 C21 C21 97.1(8) 1_555 1_555 3_765 2_645 yes
C20 C21 C21 C22 31(1) 1_555 1_555 3_765 2_645 yes
C20 C21 C21 C23 97(1) 1_555 1_555 3_765 1_555 yes
C20 C21 C21 C23 97(1) 1_555 1_555 3_765 2_645 yes
C20 C21 C21 C23 -82(4) 1_555 1_555 3_765 3_765 yes
C20 C21 C22 C23 168(2) 1_555 1_555 3_765 3_765 yes
C20 C21 C23 C21 -101(4) 1_555 1_555 1_555 2_645 yes
C20 C21 C23 C21 -101.5(9) 1_555 1_555 1_555 3_765 yes
C20 C21 C23 C22 -1(1) 1_555 1_555 1_555 1_555 yes
C20 C21 C23 C23 -101.5(9) 1_555 1_555 1_555 2_645 yes
C20 C21 C23 C23 -101(1) 1_555 1_555 1_555 3_765 yes
C20 C21 C23 C21 89(1) 1_555 1_555 2_645 2_645 yes
C20 C21 C23 C21 -90(1) 1_555 1_555 2_645 3_765 yes
C20 C21 C23 C22 -12(2) 1_555 1_555 2_645 2_645 yes
C20 C21 C23 C23 89(1) 1_555 1_555 2_645 1_555 yes
C20 C21 C23 C23 -90(1) 1_555 1_555 2_645 3_765 yes
C20 C21 C23 C21 100.8(9) 1_555 1_555 3_765 2_645 yes
C20 C21 C23 C21 100(4) 1_555 1_555 3_765 3_765 yes
C20 C21 C23 C22 -6(1) 1_555 1_555 3_765 3_765 yes
C20 C21 C23 C23 100(1) 1_555 1_555 3_765 1_555 yes
C20 C21 C23 C23 100.8(9) 1_555 1_555 3_765 2_645 yes
C20 C22 O3 C22 -105.6(7) 1_555 1_555 1_555 2_645 yes
C20 C22 O3 C22 -25.8(10) 1_555 1_555 1_555 3_765 yes
C20 C22 O3 C22 -104(1) 1_555 1_555 2_645 2_645 yes
C20 C22 O3 C22 -13(1) 1_555 1_555 2_645 3_765 yes
C20 C22 O3 C22 -125.6(6) 1_555 1_555 3_765 2_645 yes
C20 C22 O3 C22 -25(1) 1_555 1_555 3_765 3_765 yes
C20 C22 C20 C21 -67(2) 1_555 1_555 2_645 2_645 yes
C20 C22 C20 C22 14(3) 1_555 1_555 2_645 2_645 yes
C20 C22 C20 C23 -62(2) 1_555 1_555 2_645 1_555 yes
C20 C22 C20 C23 -43(2) 1_555 1_555 2_645 2_645 yes
C20 C22 C21 C21 -14(1) 1_555 1_555 2_645 1_555 yes
C20 C22 C21 C21 40(1) 1_555 1_555 2_645 3_765 yes
C20 C22 C21 C23 -32(1) 1_555 1_555 2_645 1_555 yes
C20 C22 C21 C23 57(2) 1_555 1_555 2_645 2_645 yes
C20 C22 C21 C23 13(1) 1_555 1_555 2_645 3_765 yes
C20 C22 C23 C21 1(2) 1_555 1_555 1_555 1_555 yes
C20 C22 C23 C21 146(1) 1_555 1_555 1_555 2_645 yes
C20 C22 C23 C21 76(1) 1_555 1_555 1_555 3_765 yes
C20 C22 C23 C23 105(2) 1_555 1_555 1_555 2_645 yes
C20 C22 C23 C23 45(2) 1_555 1_555 1_555 3_765 yes
C20 C22 O3 C22 43(1) 1_555 3_765 1_555 1_555 yes
C20 C22 O3 C22 134.4(9) 1_555 3_765 1_555 2_645 yes
C20 C22 O3 C22 21(1) 1_555 3_765 2_645 1_555 yes
C20 C22 O3 C22 121(1) 1_555 3_765 2_645 2_645 yes
C20 C22 O3 C22 33(1) 1_555 3_765 3_765 1_555 yes
C20 C22 O3 C22 113.1(10) 1_555 3_765 3_765 2_645 yes
C20 C22 C20 C21 68(2) 1_555 3_765 3_765 3_765 yes
C20 C22 C20 C22 -17(3) 1_555 3_765 3_765 2_645 yes
C20 C22 C20 C23 42(2) 1_555 3_765 3_765 2_645 yes
C20 C22 C20 C23 68(2) 1_555 3_765 3_765 3_765 yes
C20 C22 C21 C21 -96(1) 1_555 3_765 1_555 2_645 yes
C20 C22 C21 C21 -150(1) 1_555 3_765 1_555 3_765 yes
C20 C22 C21 C23 -79(2) 1_555 3_765 1_555 1_555 yes
C20 C22 C21 C23 -123(1) 1_555 3_765 1_555 2_645 yes
C20 C22 C21 C23 -168(2) 1_555 3_765 1_555 3_765 yes
C20 C22 C23 C21 9(2) 1_555 3_765 3_765 1_555 yes
C20 C22 C23 C21 -59(2) 1_555 3_765 3_765 2_645 yes
C20 C22 C23 C21 -134(2) 1_555 3_765 3_765 3_765 yes
C20 C22 C23 C23 -30(2) 1_555 3_765 3_765 1_555 yes
C20 C22 C23 C23 -90(2) 1_555 3_765 3_765 2_645 yes
C20 C23 C20 C21 -158(2) 1_555 1_555 2_645 2_645 yes
C20 C23 C20 C22 33(1) 1_555 1_555 2_645 1_555 yes
C20 C23 C20 C22 -76.8(8) 1_555 1_555 2_645 2_645 yes
C20 C23 C20 C23 -114(1) 1_555 1_555 2_645 2_645 yes
C20 C23 C21 C21 101(4) 1_555 1_555 1_555 2_645 yes
C20 C23 C21 C21 101.5(9) 1_555 1_555 1_555 3_765 yes
C20 C23 C21 C22 32.0(8) 1_555 1_555 1_555 3_765 yes
C20 C23 C21 C23 101.5(9) 1_555 1_555 1_555 2_645 yes
C20 C23 C21 C23 101(1) 1_555 1_555 1_555 3_765 yes
C20 C23 C21 C21 -75(4) 1_555 1_555 2_645 1_555 yes
C20 C23 C21 C21 -75(1) 1_555 1_555 2_645 3_765 yes
C20 C23 C21 C22 31(1) 1_555 1_555 2_645 1_555 yes
C20 C23 C21 C23 -75(2) 1_555 1_555 2_645 2_645 yes
C20 C23 C21 C23 -75(1) 1_555 1_555 2_645 3_765 yes
C20 C23 C21 C21 -53(1) 1_555 1_555 3_765 1_555 yes
C20 C23 C21 C21 126(1) 1_555 1_555 3_765 2_645 yes
C20 C23 C21 C22 63(1) 1_555 1_555 3_765 2_645 yes
C20 C23 C21 C23 126(1) 1_555 1_555 3_765 2_645 yes
C20 C23 C21 C23 -53(1) 1_555 1_555 3_765 3_765 yes
C20 C23 C22 C21 -146(1) 1_555 1_555 1_555 2_645 yes
C20 C23 C23 C20 66(1) 1_555 1_555 2_645 2_645 yes
C20 C23 C23 C20 0(2) 1_555 1_555 2_645 3_765 yes
C20 C23 C23 C21 -56(1) 1_555 1_555 2_645 1_555 yes
C20 C23 C23 C21 123(2) 1_555 1_555 2_645 2_645 yes
C20 C23 C23 C21 -56(1) 1_555 1_555 2_645 3_765 yes
C20 C23 C23 C22 30(2) 1_555 1_555 2_645 2_645 yes
C20 C23 C23 C23 -56(1) 1_555 1_555 2_645 3_765 yes
C20 C23 C23 C20 66(1) 1_555 1_555 3_765 3_765 yes
C20 C23 C23 C21 -57(1) 1_555 1_555 3_765 1_555 yes
C20 C23 C23 C21 122(1) 1_555 1_555 3_765 2_645 yes
C20 C23 C23 C21 122(1) 1_555 1_555 3_765 3_765 yes
C20 C23 C23 C22 15(1) 1_555 1_555 3_765 3_765 yes
C20 C23 C23 C23 122.5(4) 1_555 1_555 3_765 2_645 yes
C20 C23 C20 C21 157(2) 1_555 3_765 3_765 3_765 yes
C20 C23 C20 C22 84(1) 1_555 3_765 3_765 2_645 yes
C20 C23 C20 C22 -21.1(10) 1_555 3_765 3_765 3_765 yes
C20 C23 C20 C23 113(1) 1_555 3_765 3_765 2_645 yes
C20 C23 C21 C21 -100.8(9) 1_555 3_765 1_555 2_645 yes
C20 C23 C21 C21 -100(4) 1_555 3_765 1_555 3_765 yes
C20 C23 C21 C22 6(1) 1_555 3_765 1_555 3_765 yes
C20 C23 C21 C23 -100(1) 1_555 3_765 1_555 1_555 yes
C20 C23 C21 C23 -100.8(9) 1_555 3_765 1_555 2_645 yes
C20 C23 C21 C21 52(1) 1_555 3_765 2_645 1_555 yes
C20 C23 C21 C21 -127(1) 1_555 3_765 2_645 3_765 yes
C20 C23 C21 C22 -10(1) 1_555 3_765 2_645 1_555 yes
C20 C23 C21 C23 52(1) 1_555 3_765 2_645 1_555 yes
C20 C23 C21 C23 -127(1) 1_555 3_765 2_645 2_645 yes
C20 C23 C21 C21 74(4) 1_555 3_765 3_765 1_555 yes
C20 C23 C21 C21 74(1) 1_555 3_765 3_765 2_645 yes
C20 C23 C21 C22 4(2) 1_555 3_765 3_765 2_645 yes
C20 C23 C21 C23 74(1) 1_555 3_765 3_765 1_555 yes
C20 C23 C21 C23 74(2) 1_555 3_765 3_765 2_645 yes
C20 C23 C22 C21 -9(2) 1_555 3_765 3_765 1_555 yes
C20 C23 C23 C20 -66(1) 1_555 3_765 1_555 2_645 yes
C20 C23 C23 C21 57(1) 1_555 3_765 1_555 1_555 yes
C20 C23 C23 C21 -122(1) 1_555 3_765 1_555 2_645 yes
C20 C23 C23 C21 -122(1) 1_555 3_765 1_555 3_765 yes
C20 C23 C23 C22 -35(1) 1_555 3_765 1_555 1_555 yes
C20 C23 C23 C23 -122.5(4) 1_555 3_765 1_555 2_645 yes
C20 C23 C23 C20 0(2) 1_555 3_765 2_645 2_645 yes
C20 C23 C23 C20 -66(1) 1_555 3_765 2_645 3_765 yes
C20 C23 C23 C21 55(1) 1_555 3_765 2_645 1_555 yes
C20 C23 C23 C21 55(1) 1_555 3_765 2_645 2_645 yes
C20 C23 C23 C21 -124(2) 1_555 3_765 2_645 3_765 yes
C20 C23 C23 C22 -51(2) 1_555 3_765 2_645 2_645 yes
C20 C23 C23 C23 55(1) 1_555 3_765 2_645 1_555 yes
C21 C20 O3 C22 -53(1) 1_555 1_555 1_555 1_555 yes
C21 C20 O3 C22 34(1) 1_555 1_555 1_555 2_645 yes
C21 C20 O3 C22 81(1) 1_555 1_555 1_555 3_765 yes
C21 C20 O3 C22 -73(1) 1_555 1_555 3_765 1_555 yes
C21 C20 O3 C22 -12(1) 1_555 1_555 3_765 2_645 yes
C21 C20 O3 C22 66(1) 1_555 1_555 3_765 3_765 yes
C21 C20 C22 C23 0(1) 1_555 1_555 1_555 1_555 yes
C21 C20 C22 C23 -5(1) 1_555 1_555 3_765 3_765 yes
C21 C20 C23 C22 178(2) 1_555 1_555 1_555 1_555 yes
C21 C20 C23 C23 93(1) 1_555 1_555 1_555 2_645 yes
C21 C20 C23 C23 43(1) 1_555 1_555 1_555 3_765 yes
C21 C20 C23 C22 167(2) 1_555 1_555 3_765 3_765 yes
C21 C20 C23 C23 -44(1) 1_555 1_555 3_765 1_555 yes
C21 C20 C23 C23 -93(1) 1_555 1_555 3_765 2_645 yes
C21 C21 C20 C22 28(1) 1_555 2_645 2_645 1_555 yes
C21 C21 C20 C22 -78(1) 1_555 2_645 2_645 2_645 yes
C21 C21 C20 C23 17(1) 1_555 2_645 2_645 1_555 yes
C21 C21 C20 C23 -79(1) 1_555 2_645 2_645 2_645 yes
C21 C21 C21 C22 112.5(6) 1_555 2_645 3_765 2_645 yes
C21 C21 C21 C23 0(1) 1_555 2_645 3_765 1_555 yes
C21 C21 C21 C23 179(4) 1_555 2_645 3_765 2_645 yes
C21 C21 C21 C23 0(1) 1_555 2_645 3_765 3_765 yes
C21 C21 C22 C23 17(1) 1_555 2_645 1_555 1_555 yes
C21 C21 C23 C22 -107(4) 1_555 2_645 1_555 1_555 yes
C21 C21 C23 C23 0(5) 1_555 2_645 1_555 2_645 yes
C21 C21 C23 C23 0(4) 1_555 2_645 1_555 3_765 yes
C21 C21 C23 C22 100(1) 1_555 2_645 2_645 2_645 yes
C21 C21 C23 C23 0(1) 1_555 2_645 2_645 1_555 yes
C21 C21 C23 C23 0.000(2) 1_555 2_645 2_645 3_765 yes
C21 C21 C23 C22 78(1) 1_555 2_645 3_765 3_765 yes
C21 C21 C23 C23 0(2) 1_555 2_645 3_765 1_555 yes
C21 C21 C23 C23 180.000(4) 1_555 2_645 3_765 2_645 yes
C21 C21 C20 C22 90(1) 1_555 3_765 3_765 2_645 yes
C21 C21 C20 C22 -16(1) 1_555 3_765 3_765 3_765 yes
C21 C21 C20 C23 79(1) 1_555 3_765 3_765 2_645 yes
C21 C21 C20 C23 -17(1) 1_555 3_765 3_765 3_765 yes
C21 C21 C21 C22 -65.3(9) 1_555 3_765 2_645 1_555 yes
C21 C21 C21 C23 0(1) 1_555 3_765 2_645 1_555 yes
C21 C21 C21 C23 -179(4) 1_555 3_765 2_645 2_645 yes
C21 C21 C21 C23 0(1) 1_555 3_765 2_645 3_765 yes
C21 C21 C22 C23 72(1) 1_555 3_765 2_645 2_645 yes
C21 C21 C23 C22 -101(2) 1_555 3_765 1_555 1_555 yes
C21 C21 C23 C23 180.000(4) 1_555 3_765 1_555 2_645 yes
C21 C21 C23 C23 0(2) 1_555 3_765 1_555 3_765 yes
C21 C21 C23 C22 -106.9(8) 1_555 3_765 2_645 2_645 yes
C21 C21 C23 C23 0.000(2) 1_555 3_765 2_645 1_555 yes
C21 C21 C23 C23 0(1) 1_555 3_765 2_645 3_765 yes
C21 C21 C23 C22 100(4) 1_555 3_765 3_765 3_765 yes
C21 C21 C23 C23 0(4) 1_555 3_765 3_765 1_555 yes
C21 C21 C23 C23 0(5) 1_555 3_765 3_765 2_645 yes
C21 C22 O3 C22 -10(1) 1_555 3_765 1_555 1_555 yes
C21 C22 O3 C22 80.4(5) 1_555 3_765 1_555 2_645 yes
C21 C22 O3 C22 -38.4(9) 1_555 3_765 2_645 1_555 yes
C21 C22 O3 C22 62.0(10) 1_555 3_765 2_645 2_645 yes
C21 C22 O3 C22 -22(1) 1_555 3_765 3_765 1_555 yes
C21 C22 O3 C22 56(1) 1_555 3_765 3_765 2_645 yes
C21 C22 C20 C22 82(1) 1_555 3_765 1_555 1_555 yes
C21 C22 C20 C23 24.6(7) 1_555 3_765 1_555 1_555 yes
C21 C22 C20 C23 5(1) 1_555 3_765 1_555 3_765 yes
C21 C22 C20 C22 -71(1) 1_555 3_765 3_765 2_645 yes
C21 C22 C20 C23 -11(1) 1_555 3_765 3_765 2_645 yes
C21 C22 C20 C23 15.0(7) 1_555 3_765 3_765 3_765 yes
C21 C22 C23 C23 -40(1) 1_555 3_765 3_765 1_555 yes
C21 C22 C23 C23 -100(2) 1_555 3_765 3_765 2_645 yes
C21 C23 C20 C22 -178(2) 1_555 1_555 1_555 1_555 yes
C21 C23 C20 C22 -72(2) 1_555 1_555 1_555 3_765 yes
C21 C23 C20 C23 -43(1) 1_555 1_555 1_555 3_765 yes
C21 C23 C20 C22 56(2) 1_555 1_555 2_645 1_555 yes
C21 C23 C20 C22 -54(2) 1_555 1_555 2_645 2_645 yes
C21 C23 C20 C23 -91(1) 1_555 1_555 2_645 2_645 yes
C21 C23 C21 C22 107(4) 1_555 1_555 2_645 1_555 yes
C21 C23 C21 C23 0(5) 1_555 1_555 2_645 2_645 yes
C21 C23 C21 C23 0(4) 1_555 1_555 2_645 3_765 yes
C21 C23 C21 C22 116(1) 1_555 1_555 3_765 2_645 yes
C21 C23 C21 C23 -180.000(4) 1_555 1_555 3_765 2_645 yes
C21 C23 C21 C23 0(2) 1_555 1_555 3_765 3_765 yes
C21 C23 C23 C21 -179(3) 1_555 1_555 2_645 2_645 yes
C21 C23 C23 C21 0.000(3) 1_555 1_555 2_645 3_765 yes
C21 C23 C23 C22 87(2) 1_555 1_555 2_645 2_645 yes
C21 C23 C23 C23 0(1) 1_555 1_555 2_645 3_765 yes
C21 C23 C23 C21 -179(3) 1_555 1_555 3_765 2_645 yes
C21 C23 C23 C21 -179(3) 1_555 1_555 3_765 3_765 yes
C21 C23 C23 C22 73(2) 1_555 1_555 3_765 3_765 yes
C21 C23 C23 C23 -179(2) 1_555 1_555 3_765 2_645 yes
C21 C23 C20 C22 -3(1) 1_555 2_645 2_645 1_555 yes
C21 C23 C20 C22 -109(1) 1_555 2_645 2_645 2_645 yes
C21 C23 C20 C23 24.9(8) 1_555 2_645 2_645 1_555 yes
C21 C23 C20 C22 122(1) 1_555 2_645 3_765 2_645 yes
C21 C23 C20 C22 12(1) 1_555 2_645 3_765 3_765 yes
C21 C23 C20 C23 -25.0(9) 1_555 2_645 3_765 3_765 yes
C21 C23 C21 C22 -69(1) 1_555 2_645 2_645 1_555 yes
C21 C23 C21 C23 0(1) 1_555 2_645 2_645 1_555 yes
C21 C23 C21 C23 0.000(2) 1_555 2_645 2_645 3_765 yes
C21 C23 C21 C22 106.9(8) 1_555 2_645 3_765 2_645 yes
C21 C23 C21 C23 0.000(2) 1_555 2_645 3_765 1_555 yes
C21 C23 C21 C23 0(1) 1_555 2_645 3_765 3_765 yes
C21 C23 C23 C21 179(3) 1_555 2_645 1_555 2_645 yes
C21 C23 C23 C21 -0.000(3) 1_555 2_645 1_555 3_765 yes
C21 C23 C23 C22 -106(1) 1_555 2_645 1_555 1_555 yes
C21 C23 C23 C23 0(1) 1_555 2_645 1_555 3_765 yes
C21 C23 C23 C21 -0.000(3) 1_555 2_645 3_765 2_645 yes
C21 C23 C23 C21 -179(3) 1_555 2_645 3_765 3_765 yes
C21 C23 C23 C22 87(2) 1_555 2_645 3_765 3_765 yes
C21 C23 C23 C23 0(1) 1_555 2_645 3_765 1_555 yes
C21 C23 C20 C22 81(2) 1_555 3_765 1_555 1_555 yes
C21 C23 C20 C22 -167(2) 1_555 3_765 1_555 3_765 yes
C21 C23 C20 C23 44(1) 1_555 3_765 1_555 1_555 yes
C21 C23 C20 C22 63(2) 1_555 3_765 3_765 2_645 yes
C21 C23 C20 C22 -42(2) 1_555 3_765 3_765 3_765 yes
C21 C23 C20 C23 92(1) 1_555 3_765 3_765 2_645 yes
C21 C23 C21 C22 -63(1) 1_555 3_765 2_645 1_555 yes
C21 C23 C21 C23 0(2) 1_555 3_765 2_645 1_555 yes
C21 C23 C21 C23 -180.000(4) 1_555 3_765 2_645 2_645 yes
C21 C23 C21 C22 -69(4) 1_555 3_765 3_765 2_645 yes
C21 C23 C21 C23 0(4) 1_555 3_765 3_765 1_555 yes
C21 C23 C21 C23 0(5) 1_555 3_765 3_765 2_645 yes
C21 C23 C23 C21 179(3) 1_555 3_765 1_555 2_645 yes
C21 C23 C23 C21 179(3) 1_555 3_765 1_555 3_765 yes
C21 C23 C23 C22 -92(2) 1_555 3_765 1_555 1_555 yes
C21 C23 C23 C23 179(2) 1_555 3_765 1_555 2_645 yes
C21 C23 C23 C21 0.000(3) 1_555 3_765 2_645 2_645 yes
C21 C23 C23 C21 179(3) 1_555 3_765 2_645 3_765 yes
C21 C23 C23 C22 -106(1) 1_555 3_765 2_645 2_645 yes
C21 C23 C23 C23 0(1) 1_555 3_765 2_645 1_555 yes
C22 O3 O3 C22 32(5) 1_555 1_555 2_645 2_645 yes
C22 O3 O3 C22 101(2) 1_555 1_555 2_645 3_765 yes
C22 O3 O3 C22 -68(3) 1_555 1_555 3_765 2_645 yes
C22 O3 O3 C22 32(5) 1_555 1_555 3_765 3_765 yes
C22 O3 C20 C23 -39(1) 1_555 1_555 1_555 1_555 yes
C22 O3 C20 C23 -76(1) 1_555 1_555 1_555 3_765 yes
C22 O3 C20 C23 53(1) 1_555 1_555 2_645 1_555 yes
C22 O3 C20 C23 90(1) 1_555 1_555 2_645 2_645 yes
C22 O3 C22 O3 -150(4) 1_555 1_555 2_645 2_645 yes
C22 O3 C22 O3 140(1) 1_555 1_555 2_645 3_765 yes
C22 O3 C22 C23 34(1) 1_555 1_555 2_645 2_645 yes
C22 O3 C22 O3 -116(1) 1_555 1_555 3_765 2_645 yes
C22 O3 C22 O3 -157(2) 1_555 1_555 3_765 3_765 yes
C22 O3 C22 C23 -37(1) 1_555 1_555 3_765 3_765 yes
C22 O3 O3 C22 -32(5) 1_555 2_645 1_555 2_645 yes
C22 O3 O3 C22 -101(2) 1_555 2_645 1_555 3_765 yes
C22 O3 O3 C22 -101(2) 1_555 2_645 3_765 2_645 yes
C22 O3 O3 C22 -68(3) 1_555 2_645 3_765 3_765 yes
C22 O3 C20 C23 58(1) 1_555 2_645 2_645 1_555 yes
C22 O3 C20 C23 95(1) 1_555 2_645 2_645 2_645 yes
C22 O3 C20 C23 -26(1) 1_555 2_645 3_765 2_645 yes
C22 O3 C20 C23 10(1) 1_555 2_645 3_765 3_765 yes
C22 O3 C22 O3 20(3) 1_555 2_645 2_645 1_555 yes
C22 O3 C22 O3 94(2) 1_555 2_645 2_645 3_765 yes
C22 O3 C22 C23 26(1) 1_555 2_645 2_645 2_645 yes
C22 O3 C22 O3 39(1) 1_555 2_645 3_765 1_555 yes
C22 O3 C22 O3 108(4) 1_555 2_645 3_765 3_765 yes
C22 O3 C22 C23 -66(1) 1_555 2_645 3_765 3_765 yes
C22 O3 O3 C22 68(3) 1_555 3_765 1_555 2_645 yes
C22 O3 O3 C22 -32(5) 1_555 3_765 1_555 3_765 yes
C22 O3 O3 C22 101(2) 1_555 3_765 2_645 2_645 yes
C22 O3 O3 C22 68(3) 1_555 3_765 2_645 3_765 yes
C22 O3 C20 C23 -49.9(10) 1_555 3_765 1_555 1_555 yes
C22 O3 C20 C23 -87.1(10) 1_555 3_765 1_555 3_765 yes
C22 O3 C20 C23 11(1) 1_555 3_765 3_765 2_645 yes
C22 O3 C20 C23 49.1(9) 1_555 3_765 3_765 3_765 yes
C22 O3 C22 O3 -25(1) 1_555 3_765 2_645 1_555 yes
C22 O3 C22 O3 -66(2) 1_555 3_765 2_645 2_645 yes
C22 O3 C22 C23 53(1) 1_555 3_765 2_645 2_645 yes
C22 O3 C22 O3 14(1) 1_555 3_765 3_765 1_555 yes
C22 O3 C22 O3 -58(3) 1_555 3_765 3_765 2_645 yes
C22 O3 C22 C23 -53(1) 1_555 3_765 3_765 3_765 yes
C22 C20 C21 C23 1(2) 1_555 1_555 1_555 1_555 yes
C22 C20 C21 C23 -47(1) 1_555 1_555 1_555 2_645 yes
C22 C20 C21 C23 -96(2) 1_555 1_555 1_555 3_765 yes
C22 C20 C22 C20 14(3) 1_555 1_555 3_765 3_765 yes
C22 C20 C22 C23 77(1) 1_555 1_555 3_765 3_765 yes
C22 C20 C23 C23 -84(2) 1_555 1_555 1_555 2_645 yes
C22 C20 C23 C23 -134(2) 1_555 1_555 1_555 3_765 yes
C22 C20 C23 C23 37(1) 1_555 1_555 3_765 1_555 yes
C22 C20 C23 C23 -11(2) 1_555 1_555 3_765 2_645 yes
C22 C20 C21 C23 10(2) 1_555 2_645 2_645 1_555 yes
C22 C20 C21 C23 108(2) 1_555 2_645 2_645 2_645 yes
C22 C20 C21 C23 59(2) 1_555 2_645 2_645 3_765 yes
C22 C20 C22 C20 -17(3) 1_555 2_645 2_645 3_765 yes
C22 C20 C22 C23 -86(1) 1_555 2_645 2_645 2_645 yes
C22 C20 C23 C23 147(2) 1_555 2_645 1_555 2_645 yes
C22 C20 C23 C23 98(2) 1_555 2_645 1_555 3_765 yes
C22 C20 C23 C23 -28(2) 1_555 2_645 2_645 1_555 yes
C22 C20 C23 C23 21(2) 1_555 2_645 2_645 3_765 yes
C22 C21 C20 C23 -10(2) 1_555 2_645 2_645 1_555 yes
C22 C21 C20 C23 -108(2) 1_555 2_645 2_645 2_645 yes
C22 C21 C21 C22 47(1) 1_555 2_645 1_555 3_765 yes
C22 C21 C21 C23 -67(4) 1_555 2_645 1_555 1_555 yes
C22 C21 C21 C23 112(1) 1_555 2_645 1_555 2_645 yes
C22 C21 C21 C23 112(1) 1_555 2_645 1_555 3_765 yes
C22 C21 C21 C22 47(1) 1_555 2_645 3_765 2_645 yes
C22 C21 C21 C23 -65(1) 1_555 2_645 3_765 1_555 yes
C22 C21 C21 C23 114(4) 1_555 2_645 3_765 2_645 yes
C22 C21 C21 C23 -65(1) 1_555 2_645 3_765 3_765 yes
C22 C21 C23 C23 106(1) 1_555 2_645 1_555 2_645 yes
C22 C21 C23 C23 106.9(8) 1_555 2_645 1_555 3_765 yes
C22 C21 C23 C23 -69(1) 1_555 2_645 2_645 1_555 yes
C22 C21 C23 C23 -69(1) 1_555 2_645 2_645 3_765 yes
C22 C21 C23 C23 -63(1) 1_555 2_645 3_765 1_555 yes
C22 C21 C23 C23 116(1) 1_555 2_645 3_765 2_645 yes
C22 C23 C20 C23 134(2) 1_555 1_555 1_555 3_765 yes
C22 C23 C20 C23 -147(2) 1_555 1_555 2_645 2_645 yes
C22 C23 C21 C23 100(1) 1_555 1_555 1_555 2_645 yes
C22 C23 C21 C23 100(1) 1_555 1_555 1_555 3_765 yes
C22 C23 C21 C23 -106(1) 1_555 1_555 2_645 2_645 yes
C22 C23 C21 C23 -106.9(8) 1_555 1_555 2_645 3_765 yes
C22 C23 C21 C23 78(2) 1_555 1_555 3_765 2_645 yes
C22 C23 C21 C23 -101(1) 1_555 1_555 3_765 3_765 yes
C22 C23 C23 C22 -19(2) 1_555 1_555 2_645 2_645 yes
C22 C23 C23 C23 -106(1) 1_555 1_555 2_645 3_765 yes
C22 C23 C23 C22 -19(2) 1_555 1_555 3_765 3_765 yes
C22 C23 C23 C23 87(1) 1_555 1_555 3_765 2_645 yes
C23 C20 C23 C20 -114(1) 1_555 1_555 3_765 3_765 yes
C23 C20 C23 C20 113(1) 1_555 2_645 2_645 3_765 yes
C23 C21 C21 C23 -179(6) 1_555 1_555 2_645 2_645 yes
C23 C21 C21 C23 -179(6) 1_555 1_555 2_645 3_765 yes
C23 C21 C21 C23 0.000(3) 1_555 1_555 3_765 2_645 yes
C23 C21 C21 C23 -179(6) 1_555 1_555 3_765 3_765 yes
C23 C21 C23 C21 0(2) 1_555 1_555 2_645 2_645 yes
C23 C21 C23 C21 -180.000(4) 1_555 1_555 2_645 3_765 yes
C23 C21 C23 C21 0(1) 1_555 1_555 3_765 2_645 yes
C23 C21 C23 C21 0(5) 1_555 1_555 3_765 3_765 yes
C23 C21 C21 C23 179(6) 1_555 2_645 1_555 2_645 yes
C23 C21 C21 C23 179(6) 1_555 2_645 1_555 3_765 yes
C23 C21 C21 C23 179(6) 1_555 2_645 3_765 2_645 yes
C23 C21 C21 C23 0.000(3) 1_555 2_645 3_765 3_765 yes
C23 C21 C23 C21 0(1) 1_555 2_645 2_645 1_555 yes
C23 C21 C23 C21 0(5) 1_555 2_645 2_645 3_765 yes
C23 C21 C23 C21 0(2) 1_555 2_645 3_765 1_555 yes
C23 C21 C23 C21 -180.000(4) 1_555 2_645 3_765 3_765 yes
C23 C21 C21 C23 -0.000(3) 1_555 3_765 1_555 2_645 yes
C23 C21 C21 C23 179(6) 1_555 3_765 1_555 3_765 yes
C23 C21 C21 C23 -179(6) 1_555 3_765 2_645 2_645 yes
C23 C21 C21 C23 -0.000(3) 1_555 3_765 2_645 3_765 yes
C23 C21 C23 C21 0.000(2) 1_555 3_765 2_645 1_555 yes
C23 C21 C23 C21 0(4) 1_555 3_765 2_645 2_645 yes
C23 C21 C23 C21 0(4) 1_555 3_765 3_765 1_555 yes
C23 C21 C23 C21 0.000(2) 1_555 3_765 3_765 2_645 yes
