#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312344.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_4312344
loop_
_publ_author_name
'Ryo Horikoshi'
'Chisato Nambu'
'Tomoyuki Mochida'
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science, Toho University Miyama 2-2-1, 
Funabashi, Chiba, 274-8510, Japan 
;
_publ_contact_author_email       ' mochida@chem.sci.toho-u.ac.jp '
_publ_contact_author_fax         ' +81-47-472-4406 '
_publ_contact_author_name        ' Dr. Tomoyuki Mochida '
_publ_contact_author_phone       ' +81-47-472-4406 '
_publ_section_title
;
 Metal-Centered Ferrocene Clusters from 5-Ferrocenylpyrimidine and
 Ferrocenylpyrazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6868
_journal_page_last               6875
_journal_paper_doi               10.1021/ic034684y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C42 H36 Cu Fe3 N8 O6 '
_chemical_formula_sum            'C42 H36 Cu Fe3 N8 O6'
_chemical_formula_weight         979.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.31(3)
_cell_angle_beta                 106.65(3)
_cell_angle_gamma                119.14(2)
_cell_formula_units_Z            2
_cell_length_a                   13.455(3)
_cell_length_b                   13.841(3)
_cell_length_c                   13.350(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.2
_cell_volume                     1985.9(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 1.0010
_diffrn_measured_fraction_theta_max 1.0010
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9507
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.14
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5765
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.08000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                5765
_reflns_number_total             9119
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic034684ysi20030624_114254_4.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        1986(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C42 H36 Cu Fe3 N8 O6 '
_cod_database_code               4312344
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.20735(5) 0.23679(4) 0.33867(4) 0.0322(1) Uani 1.00 d . . .
Fe(1) Fe 0.17598(6) 0.29899(6) 0.83250(5) 0.0471(2) Uani 1.00 d . . .
Fe(2) Fe 0.60325(6) 0.17759(5) 0.20629(5) 0.0351(2) Uani 1.00 d . . .
Fe(3) Fe 0.31455(7) 0.69560(6) 0.27757(5) 0.0493(2) Uani 1.00 d . . .
O(1) O 0.3901(3) 0.3454(3) 0.4029(2) 0.0410(8) Uani 1.00 d . . .
O(2) O 0.3643(4) 0.3843(3) 0.2478(3) 0.063(1) Uani 1.00 d . . .
O(3) O 0.5479(3) 0.4612(3) 0.3703(4) 0.076(1) Uani 1.00 d . . .
O(4) O 0.0251(3) 0.1305(3) 0.2723(3) 0.0439(8) Uani 1.00 d . . .
O(5) O 0.0293(4) 0.2422(3) 0.1688(3) 0.066(1) Uani 1.00 d . . .
O(6) O -0.1434(3) 0.1131(4) 0.1745(3) 0.078(1) Uani 1.00 d . . .
N(1) N 0.2168(4) 0.1646(3) 0.4839(3) 0.043(1) Uani 1.00 d . . .
N(2) N 0.1377(5) -0.0063(4) 0.5383(4) 0.065(1) Uani 1.00 d . . .
N(3) N 0.2208(3) 0.1294(3) 0.2341(3) 0.0347(9) Uani 1.00 d . . .
N(4) N 0.1421(4) 0.0111(4) 0.0528(3) 0.055(1) Uani 1.00 d . . .
N(5) N 0.1854(3) 0.3594(3) 0.4091(3) 0.0353(9) Uani 1.00 d . . .
N(6) N 0.0558(4) 0.4047(3) 0.4622(3) 0.045(1) Uani 1.00 d . . .
N(7) N 0.4361(4) 0.3989(3) 0.3387(4) 0.045(1) Uani 1.00 d . . .
N(8) N -0.0318(4) 0.1634(4) 0.2029(3) 0.048(1) Uani 1.00 d . . .
C(1) C 0.1572(5) 0.0500(4) 0.4648(4) 0.056(2) Uani 1.00 d . . .
C(2) C 0.1793(5) 0.0600(5) 0.6407(4) 0.055(2) Uani 1.00 d . . .
C(3) C 0.2378(4) 0.1792(4) 0.6695(4) 0.042(1) Uani 1.00 d . . .
C(4) C 0.2577(4) 0.2270(4) 0.5863(4) 0.042(1) Uani 1.00 d . . .
C(5) C 0.2770(5) 0.2484(5) 0.7811(4) 0.054(1) Uani 1.00 d . . .
C(6) C 0.3427(5) 0.3707(6) 0.8217(5) 0.074(2) Uani 1.00 d . . .
C(7) C 0.3559(6) 0.4007(8) 0.9311(6) 0.098(2) Uani 1.00 d . . .
C(8) C 0.3009(8) 0.2993(10) 0.9604(5) 0.104(3) Uani 1.00 d . . .
C(9) C 0.2499(6) 0.2031(7) 0.8676(5) 0.077(2) Uani 1.00 d . . .
C(10) C 0.0146(5) 0.2445(4) 0.7048(4) 0.056(1) Uani 1.00 d . . .
C(11) C 0.0870(6) 0.3663(5) 0.7466(5) 0.064(2) Uani 1.00 d . . .
C(12) C 0.1062(6) 0.3965(5) 0.8584(6) 0.075(2) Uani 1.00 d . . .
C(13) C 0.0464(6) 0.2947(6) 0.8860(5) 0.073(2) Uani 1.00 d . . .
C(14) C -0.0099(5) 0.2012(5) 0.7906(5) 0.064(2) Uani 1.00 d . . .
C(15) C 0.1370(4) 0.0751(4) 0.1300(4) 0.045(1) Uani 1.00 d . . .
C(16) C 0.2390(4) 0.0015(4) 0.0809(4) 0.047(1) Uani 1.00 d . . .
C(17) C 0.3333(4) 0.0555(3) 0.1851(3) 0.0316(10) Uani 1.00 d . . .
C(18) C 0.3177(4) 0.1177(3) 0.2604(3) 0.0334(10) Uani 1.00 d . . .
C(19) C 0.4442(4) 0.0504(4) 0.2108(3) 0.036(1) Uani 1.00 d . . .
C(20) C 0.5433(4) 0.0979(4) 0.3154(4) 0.041(1) Uani 1.00 d . . .
C(21) C 0.6355(4) 0.0804(4) 0.3011(4) 0.048(1) Uani 1.00 d . . .
C(22) C 0.5934(5) 0.0238(4) 0.1892(5) 0.052(2) Uani 1.00 d . . .
C(23) C 0.4762(4) 0.0048(4) 0.1321(4) 0.041(1) Uani 1.00 d . . .
C(24) C 0.5786(5) 0.3066(4) 0.1691(4) 0.051(1) Uani 1.00 d . . .
C(25) C 0.6774(5) 0.3504(4) 0.2703(4) 0.056(1) Uani 1.00 d . . .
C(26) C 0.7664(5) 0.3320(4) 0.2522(5) 0.062(2) Uani 1.00 d . . .
C(27) C 0.7215(6) 0.2771(5) 0.1400(6) 0.070(2) Uani 1.00 d . . .
C(28) C 0.6051(6) 0.2607(5) 0.0886(4) 0.062(2) Uani 1.00 d . . .
C(29) C 0.0898(4) 0.3334(4) 0.4394(4) 0.041(1) Uani 1.00 d . . .
C(30) C 0.1220(4) 0.5119(4) 0.4551(4) 0.042(1) Uani 1.00 d . . .
C(31) C 0.2235(4) 0.5493(4) 0.4274(3) 0.035(1) Uani 1.00 d . . .
C(32) C 0.2517(4) 0.4677(4) 0.4057(3) 0.036(1) Uani 1.00 d . . .
C(33) C 0.2980(4) 0.6664(4) 0.4195(3) 0.038(1) Uani 1.00 d . . .
C(34) C 0.4237(5) 0.7237(4) 0.4319(4) 0.046(1) Uani 1.00 d . . .
C(35) C 0.4576(6) 0.8320(4) 0.4095(4) 0.060(2) Uani 1.00 d . . .
C(36) C 0.3530(6) 0.8393(4) 0.3832(4) 0.062(2) Uani 1.00 d . . .
C(37) C 0.2542(5) 0.7388(4) 0.3889(4) 0.050(1) Uani 1.00 d . . .
C(38) C 0.2216(8) 0.5408(5) 0.1588(5) 0.076(2) Uani 1.00 d . . .
C(39) C 0.3425(9) 0.6030(7) 0.1724(5) 0.086(3) Uani 1.00 d . . .
C(40) C 0.3730(9) 0.7048(8) 0.1533(6) 0.104(3) Uani 1.00 d . . .
C(41) C 0.268(1) 0.7102(7) 0.1252(5) 0.102(3) Uani 1.00 d . . .
C(42) C 0.1708(7) 0.6078(8) 0.1282(5) 0.089(2) Uani 1.00 d . . .
H(1) H 0.1254 0.0044 0.3914 0.0760 Uiso 1.00 calc . . .
H(2) H 0.1682 0.0231 0.6961 0.0760 Uiso 1.00 calc . . .
H(3) H 0.3031 0.3091 0.6031 0.0760 Uiso 1.00 calc . . .
H(4) H 0.3716 0.4235 0.7815 0.0760 Uiso 1.00 calc . . .
H(5) H 0.3960 0.4773 0.9773 0.0760 Uiso 1.00 calc . . .
H(6) H 0.2965 0.2949 1.0298 0.0760 Uiso 1.00 calc . . .
H(7) H 0.2056 0.1234 0.8639 0.0760 Uiso 1.00 calc . . .
H(8) H -0.0127 0.2002 0.6318 0.0760 Uiso 1.00 calc . . .
H(9) H 0.1174 0.4190 0.7066 0.0760 Uiso 1.00 calc . . .
H(10) H 0.1518 0.4732 0.9064 0.0760 Uiso 1.00 calc . . .
H(11) H 0.0434 0.2893 0.9556 0.0760 Uiso 1.00 calc . . .
H(12) H -0.0565 0.1213 0.7857 0.0760 Uiso 1.00 calc . . .
H(13) H 0.0685 0.0834 0.1104 0.0760 Uiso 1.00 calc . . .
H(14) H 0.2444 -0.0447 0.0271 0.0760 Uiso 1.00 calc . . .
H(15) H 0.3777 0.1537 0.3335 0.0760 Uiso 1.00 calc . . .
H(16) H 0.5472 0.1342 0.3823 0.0760 Uiso 1.00 calc . . .
H(17) H 0.7123 0.1043 0.3567 0.0760 Uiso 1.00 calc . . .
H(18) H 0.6378 0.0036 0.1568 0.0760 Uiso 1.00 calc . . .
H(19) H 0.4273 -0.0318 0.0559 0.0760 Uiso 1.00 calc . . .
H(20) H 0.5056 0.3069 0.1571 0.0760 Uiso 1.00 calc . . .
H(21) H 0.6837 0.3863 0.3386 0.0760 Uiso 1.00 calc . . .
H(22) H 0.8433 0.3537 0.3062 0.0760 Uiso 1.00 calc . . .
H(23) H 0.7626 0.2548 0.1048 0.0760 Uiso 1.00 calc . . .
H(24) H 0.5537 0.2252 0.0127 0.0760 Uiso 1.00 calc . . .
H(25) H 0.0434 0.2574 0.4447 0.0760 Uiso 1.00 calc . . .
H(26) H 0.0982 0.5644 0.4697 0.0760 Uiso 1.00 calc . . .
H(27) H 0.3216 0.4898 0.3876 0.0760 Uiso 1.00 calc . . .
H(28) H 0.4761 0.6955 0.4520 0.0760 Uiso 1.00 calc . . .
H(29) H 0.5362 0.8882 0.4115 0.0760 Uiso 1.00 calc . . .
H(30) H 0.3489 0.9012 0.3628 0.0760 Uiso 1.00 calc . . .
H(31) H 0.1730 0.7218 0.3742 0.0760 Uiso 1.00 calc . . .
H(32) H 0.1790 0.4660 0.1677 0.0760 Uiso 1.00 calc . . .
H(33) H 0.3981 0.5785 0.1942 0.0760 Uiso 1.00 calc . . .
H(34) H 0.4521 0.7624 0.1569 0.0760 Uiso 1.00 calc . . .
H(35) H 0.2634 0.7724 0.1061 0.0760 Uiso 1.00 calc . . .
H(36) H 0.0879 0.5863 0.1109 0.0760 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
C C 0.003 0.002
;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)
;
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)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
O(1) Cu O(4) 178.7(1) . . 0_555 yes
O(1) Cu N(1) 90.6(1) . . 0_555 yes
O(1) Cu N(3) 90.4(1) . . 0_555 yes
O(1) Cu N(5) 91.3(1) . . 0_555 yes
O(4) Cu N(1) 90.7(1) . . 0_555 yes
O(4) Cu N(3) 89.6(1) . . 0_555 yes
O(4) Cu N(5) 88.4(1) . . 0_555 yes
N(1) Cu N(3) 101.3(1) . . 0_555 yes
N(1) Cu N(5) 93.6(1) . . 0_555 yes
N(3) Cu N(5) 165.1(1) . . 0_555 yes
C(5) Fe(1) C(6) 40.8(2) . . 0_555 yes
C(5) Fe(1) C(7) 69.0(3) . . 0_555 yes
C(5) Fe(1) C(8) 69.0(2) . . 0_555 yes
C(5) Fe(1) C(9) 41.1(2) . . 0_555 yes
C(5) Fe(1) C(10) 110.2(2) . . 0_555 yes
C(5) Fe(1) C(11) 124.0(2) . . 0_555 yes
C(5) Fe(1) C(12) 158.4(3) . . 0_555 yes
C(5) Fe(1) C(13) 161.1(3) . . 0_555 yes
C(5) Fe(1) C(14) 126.1(2) . . 0_555 yes
C(6) Fe(1) C(7) 40.9(3) . . 0_555 yes
C(6) Fe(1) C(8) 68.5(3) . . 0_555 yes
C(6) Fe(1) C(9) 68.8(3) . . 0_555 yes
C(6) Fe(1) C(10) 124.1(3) . . 0_555 yes
C(6) Fe(1) C(11) 107.0(3) . . 0_555 yes
C(6) Fe(1) C(12) 120.9(3) . . 0_555 yes
C(6) Fe(1) C(13) 156.0(3) . . 0_555 yes
C(6) Fe(1) C(14) 161.1(2) . . 0_555 yes
C(7) Fe(1) C(8) 40.5(3) . . 0_555 yes
C(7) Fe(1) C(9) 69.0(4) . . 0_555 yes
C(7) Fe(1) C(10) 158.1(3) . . 0_555 yes
C(7) Fe(1) C(11) 120.7(3) . . 0_555 yes
C(7) Fe(1) C(12) 104.2(3) . . 0_555 yes
C(7) Fe(1) C(13) 119.8(3) . . 0_555 yes
C(7) Fe(1) C(14) 157.7(3) . . 0_555 yes
C(8) Fe(1) C(9) 41.3(3) . . 0_555 yes
C(8) Fe(1) C(10) 161.1(4) . . 0_555 yes
C(8) Fe(1) C(11) 156.0(3) . . 0_555 yes
C(8) Fe(1) C(12) 119.8(3) . . 0_555 yes
C(8) Fe(1) C(13) 106.0(3) . . 0_555 yes
C(8) Fe(1) C(14) 124.1(3) . . 0_555 yes
C(9) Fe(1) C(10) 125.8(2) . . 0_555 yes
C(9) Fe(1) C(11) 161.2(2) . . 0_555 yes
C(9) Fe(1) C(12) 157.4(3) . . 0_555 yes
C(9) Fe(1) C(13) 123.3(3) . . 0_555 yes
C(9) Fe(1) C(14) 110.3(3) . . 0_555 yes
C(10) Fe(1) C(11) 40.3(2) . . 0_555 yes
C(10) Fe(1) C(12) 68.1(2) . . 0_555 yes
C(10) Fe(1) C(13) 68.3(2) . . 0_555 yes
C(10) Fe(1) C(14) 40.1(2) . . 0_555 yes
C(11) Fe(1) C(12) 40.7(3) . . 0_555 yes
C(11) Fe(1) C(13) 68.0(3) . . 0_555 yes
C(11) Fe(1) C(14) 67.4(2) . . 0_555 yes
C(12) Fe(1) C(13) 40.0(3) . . 0_555 yes
C(12) Fe(1) C(14) 67.5(2) . . 0_555 yes
C(13) Fe(1) C(14) 40.6(2) . . 0_555 yes
C(19) Fe(2) C(20) 41.1(2) . . 0_555 yes
C(19) Fe(2) C(21) 68.8(2) . . 0_555 yes
C(19) Fe(2) C(22) 68.6(2) . . 0_555 yes
C(19) Fe(2) C(23) 41.4(2) . . 0_555 yes
C(19) Fe(2) C(24) 108.1(2) . . 0_555 yes
C(19) Fe(2) C(25) 123.5(2) . . 0_555 yes
C(19) Fe(2) C(26) 159.9(2) . . 0_555 yes
C(19) Fe(2) C(27) 158.1(2) . . 0_555 yes
C(19) Fe(2) C(28) 122.5(2) . . 0_555 yes
C(20) Fe(2) C(21) 41.0(2) . . 0_555 yes
C(20) Fe(2) C(22) 68.5(2) . . 0_555 yes
C(20) Fe(2) C(23) 69.3(2) . . 0_555 yes
C(20) Fe(2) C(24) 122.1(2) . . 0_555 yes
C(20) Fe(2) C(25) 107.0(2) . . 0_555 yes
C(20) Fe(2) C(26) 123.1(2) . . 0_555 yes
C(20) Fe(2) C(27) 159.7(3) . . 0_555 yes
C(20) Fe(2) C(28) 157.9(2) . . 0_555 yes
C(21) Fe(2) C(22) 40.2(2) . . 0_555 yes
C(21) Fe(2) C(23) 68.5(2) . . 0_555 yes
C(21) Fe(2) C(24) 157.7(2) . . 0_555 yes
C(21) Fe(2) C(25) 122.0(2) . . 0_555 yes
C(21) Fe(2) C(26) 107.2(2) . . 0_555 yes
C(21) Fe(2) C(27) 123.6(3) . . 0_555 yes
C(21) Fe(2) C(28) 160.2(2) . . 0_555 yes
C(22) Fe(2) C(23) 40.5(2) . . 0_555 yes
C(22) Fe(2) C(24) 161.1(2) . . 0_555 yes
C(22) Fe(2) C(25) 157.5(2) . . 0_555 yes
C(22) Fe(2) C(26) 121.9(2) . . 0_555 yes
C(22) Fe(2) C(27) 108.2(2) . . 0_555 yes
C(22) Fe(2) C(28) 124.7(2) . . 0_555 yes
C(23) Fe(2) C(24) 124.7(2) . . 0_555 yes
C(23) Fe(2) C(25) 160.7(2) . . 0_555 yes
C(23) Fe(2) C(26) 157.2(2) . . 0_555 yes
C(23) Fe(2) C(27) 122.0(2) . . 0_555 yes
C(23) Fe(2) C(28) 108.2(2) . . 0_555 yes
C(24) Fe(2) C(25) 40.0(2) . . 0_555 yes
C(24) Fe(2) C(26) 67.7(2) . . 0_555 yes
C(24) Fe(2) C(27) 67.5(2) . . 0_555 yes
C(24) Fe(2) C(28) 40.1(2) . . 0_555 yes
C(25) Fe(2) C(26) 40.7(2) . . 0_555 yes
C(25) Fe(2) C(27) 67.9(2) . . 0_555 yes
C(25) Fe(2) C(28) 67.6(2) . . 0_555 yes
C(26) Fe(2) C(27) 40.4(2) . . 0_555 yes
C(26) Fe(2) C(28) 67.9(2) . . 0_555 yes
C(27) Fe(2) C(28) 40.3(3) . . 0_555 yes
C(33) Fe(3) C(34) 41.1(2) . . 0_555 yes
C(33) Fe(3) C(35) 69.0(2) . . 0_555 yes
C(33) Fe(3) C(36) 68.4(2) . . 0_555 yes
C(33) Fe(3) C(37) 41.1(2) . . 0_555 yes
C(33) Fe(3) C(38) 109.5(2) . . 0_555 yes
C(33) Fe(3) C(39) 125.2(3) . . 0_555 yes
C(33) Fe(3) C(40) 159.1(4) . . 0_555 yes
C(33) Fe(3) C(41) 159.2(4) . . 0_555 yes
C(33) Fe(3) C(42) 123.4(3) . . 0_555 yes
C(34) Fe(3) C(35) 41.3(2) . . 0_555 yes
C(34) Fe(3) C(36) 68.6(2) . . 0_555 yes
C(34) Fe(3) C(37) 69.0(2) . . 0_555 yes
C(34) Fe(3) C(38) 122.3(2) . . 0_555 yes
C(34) Fe(3) C(39) 108.1(3) . . 0_555 yes
C(34) Fe(3) C(40) 122.2(3) . . 0_555 yes
C(34) Fe(3) C(41) 158.6(4) . . 0_555 yes
C(34) Fe(3) C(42) 158.8(3) . . 0_555 yes
C(35) Fe(3) C(36) 40.3(2) . . 0_555 yes
C(35) Fe(3) C(37) 68.4(2) . . 0_555 yes
C(35) Fe(3) C(38) 157.0(3) . . 0_555 yes
C(35) Fe(3) C(39) 121.9(3) . . 0_555 yes
C(35) Fe(3) C(40) 106.5(3) . . 0_555 yes
C(35) Fe(3) C(41) 122.4(3) . . 0_555 yes
C(35) Fe(3) C(42) 159.1(3) . . 0_555 yes
C(36) Fe(3) C(37) 40.3(2) . . 0_555 yes
C(36) Fe(3) C(38) 162.2(3) . . 0_555 yes
C(36) Fe(3) C(39) 156.7(3) . . 0_555 yes
C(36) Fe(3) C(40) 122.2(3) . . 0_555 yes
C(36) Fe(3) C(41) 108.0(3) . . 0_555 yes
C(36) Fe(3) C(42) 124.3(3) . . 0_555 yes
C(37) Fe(3) C(38) 126.5(3) . . 0_555 yes
C(37) Fe(3) C(39) 162.0(3) . . 0_555 yes
C(37) Fe(3) C(40) 158.1(3) . . 0_555 yes
C(37) Fe(3) C(41) 122.9(3) . . 0_555 yes
C(37) Fe(3) C(42) 108.8(3) . . 0_555 yes
C(38) Fe(3) C(39) 39.0(3) . . 0_555 yes
C(38) Fe(3) C(40) 66.2(3) . . 0_555 yes
C(38) Fe(3) C(41) 67.3(3) . . 0_555 yes
C(38) Fe(3) C(42) 40.9(3) . . 0_555 yes
C(39) Fe(3) C(40) 38.6(3) . . 0_555 yes
C(39) Fe(3) C(41) 66.2(3) . . 0_555 yes
C(39) Fe(3) C(42) 67.1(3) . . 0_555 yes
C(40) Fe(3) C(41) 40.4(4) . . 0_555 yes
C(40) Fe(3) C(42) 67.8(3) . . 0_555 yes
C(41) Fe(3) C(42) 40.4(3) . . 0_555 yes
Cu O(1) N(7) 115.0(3) . . 0_555 yes
Cu O(4) N(8) 114.7(3) . . 0_555 yes
Cu N(1) C(1) 118.8(3) . . 0_555 yes
Cu N(1) C(4) 123.8(3) . . 0_555 yes
C(1) N(1) C(4) 116.1(4) . . 0_555 yes
C(1) N(2) C(2) 115.7(4) . . 0_555 yes
Cu N(3) C(15) 120.3(3) . . 0_555 yes
Cu N(3) C(18) 122.8(3) . . 0_555 yes
C(15) N(3) C(18) 116.6(4) . . 0_555 yes
C(15) N(4) C(16) 116.7(4) . . 0_555 yes
Cu N(5) C(29) 123.1(3) . . 0_555 yes
Cu N(5) C(32) 119.3(3) . . 0_555 yes
C(29) N(5) C(32) 116.2(4) . . 0_555 yes
C(29) N(6) C(30) 117.0(4) . . 0_555 yes
O(1) N(7) O(2) 118.4(4) . . 0_555 yes
O(1) N(7) O(3) 118.5(4) . . 0_555 yes
O(2) N(7) O(3) 123.2(5) . . 0_555 yes
O(4) N(8) O(5) 118.7(4) . . 0_555 yes
O(4) N(8) O(6) 117.3(5) . . 0_555 yes
O(5) N(8) O(6) 124.0(5) . . 0_555 yes
N(1) C(1) N(2) 126.2(4) . . 0_555 yes
N(2) C(2) C(3) 123.3(4) . . 0_555 yes
C(2) C(3) C(4) 114.8(4) . . 0_555 yes
C(2) C(3) C(5) 121.9(5) . . 0_555 yes
C(4) C(3) C(5) 123.3(4) . . 0_555 yes
N(1) C(4) C(3) 123.6(4) . . 0_555 yes
Fe(1) C(5) C(3) 125.0(3) . . 0_555 yes
Fe(1) C(5) C(6) 68.8(3) . . 0_555 yes
Fe(1) C(5) C(9) 69.1(3) . . 0_555 yes
C(3) C(5) C(6) 127.1(5) . . 0_555 yes
C(3) C(5) C(9) 125.6(5) . . 0_555 yes
C(6) C(5) C(9) 107.2(5) . . 0_555 yes
Fe(1) C(6) C(5) 70.3(3) . . 0_555 yes
Fe(1) C(6) C(7) 69.0(4) . . 0_555 yes
C(5) C(6) C(7) 108.5(7) . . 0_555 yes
Fe(1) C(7) C(6) 70.1(3) . . 0_555 yes
Fe(1) C(7) C(8) 70.4(4) . . 0_555 yes
C(6) C(7) C(8) 108.6(7) . . 0_555 yes
Fe(1) C(8) C(7) 69.1(4) . . 0_555 yes
Fe(1) C(8) C(9) 69.7(4) . . 0_555 yes
C(7) C(8) C(9) 108.2(6) . . 0_555 yes
Fe(1) C(9) C(5) 69.8(3) . . 0_555 yes
Fe(1) C(9) C(8) 69.0(4) . . 0_555 yes
C(5) C(9) C(8) 107.4(7) . . 0_555 yes
Fe(1) C(10) C(11) 69.4(3) . . 0_555 yes
Fe(1) C(10) C(14) 69.4(3) . . 0_555 yes
C(11) C(10) C(14) 107.1(5) . . 0_555 yes
Fe(1) C(11) C(10) 70.2(3) . . 0_555 yes
Fe(1) C(11) C(12) 69.5(4) . . 0_555 yes
C(10) C(11) C(12) 108.1(5) . . 0_555 yes
Fe(1) C(12) C(11) 69.8(3) . . 0_555 yes
Fe(1) C(12) C(13) 70.3(4) . . 0_555 yes
C(11) C(12) C(13) 108.4(5) . . 0_555 yes
Fe(1) C(13) C(12) 69.7(4) . . 0_555 yes
Fe(1) C(13) C(14) 69.3(3) . . 0_555 yes
C(12) C(13) C(14) 107.0(5) . . 0_555 yes
Fe(1) C(14) C(10) 70.5(3) . . 0_555 yes
Fe(1) C(14) C(13) 70.1(3) . . 0_555 yes
C(10) C(14) C(13) 109.3(5) . . 0_555 yes
N(3) C(15) N(4) 125.4(4) . . 0_555 yes
N(4) C(16) C(17) 123.4(4) . . 0_555 yes
C(16) C(17) C(18) 115.4(4) . . 0_555 yes
C(16) C(17) C(19) 121.9(4) . . 0_555 yes
C(18) C(17) C(19) 122.7(4) . . 0_555 yes
N(3) C(18) C(17) 122.4(4) . . 0_555 yes
Fe(2) C(19) C(17) 122.3(3) . . 0_555 yes
Fe(2) C(19) C(20) 69.8(2) . . 0_555 yes
Fe(2) C(19) C(23) 69.7(2) . . 0_555 yes
C(17) C(19) C(20) 126.5(4) . . 0_555 yes
C(17) C(19) C(23) 125.3(4) . . 0_555 yes
C(20) C(19) C(23) 108.0(4) . . 0_555 yes
Fe(2) C(20) C(19) 69.1(2) . . 0_555 yes
Fe(2) C(20) C(21) 70.2(3) . . 0_555 yes
C(19) C(20) C(21) 107.5(4) . . 0_555 yes
Fe(2) C(21) C(20) 68.8(3) . . 0_555 yes
Fe(2) C(21) C(22) 69.7(3) . . 0_555 yes
C(20) C(21) C(22) 107.9(4) . . 0_555 yes
Fe(2) C(22) C(21) 70.1(3) . . 0_555 yes
Fe(2) C(22) C(23) 69.3(3) . . 0_555 yes
C(21) C(22) C(23) 109.2(4) . . 0_555 yes
Fe(2) C(23) C(19) 68.9(2) . . 0_555 yes
Fe(2) C(23) C(22) 70.2(3) . . 0_555 yes
C(19) C(23) C(22) 107.4(4) . . 0_555 yes
Fe(2) C(24) C(25) 69.6(3) . . 0_555 yes
Fe(2) C(24) C(28) 69.6(3) . . 0_555 yes
C(25) C(24) C(28) 108.3(5) . . 0_555 yes
Fe(2) C(25) C(24) 70.4(3) . . 0_555 yes
Fe(2) C(25) C(26) 69.2(3) . . 0_555 yes
C(24) C(25) C(26) 107.8(5) . . 0_555 yes
Fe(2) C(26) C(25) 70.2(3) . . 0_555 yes
Fe(2) C(26) C(27) 70.0(3) . . 0_555 yes
C(25) C(26) C(27) 107.8(5) . . 0_555 yes
Fe(2) C(27) C(26) 69.6(3) . . 0_555 yes
Fe(2) C(27) C(28) 70.1(3) . . 0_555 yes
C(26) C(27) C(28) 108.1(5) . . 0_555 yes
Fe(2) C(28) C(24) 70.4(3) . . 0_555 yes
Fe(2) C(28) C(27) 69.6(3) . . 0_555 yes
C(24) C(28) C(27) 108.0(5) . . 0_555 yes
N(5) C(29) N(6) 125.3(4) . . 0_555 yes
N(6) C(30) C(31) 122.9(4) . . 0_555 yes
C(30) C(31) C(32) 115.4(4) . . 0_555 yes
C(30) C(31) C(33) 124.0(4) . . 0_555 yes
C(32) C(31) C(33) 120.6(4) . . 0_555 yes
N(5) C(32) C(31) 123.2(4) . . 0_555 yes
Fe(3) C(33) C(31) 122.4(3) . . 0_555 yes
Fe(3) C(33) C(34) 69.1(3) . . 0_555 yes
Fe(3) C(33) C(37) 70.1(3) . . 0_555 yes
C(31) C(33) C(34) 125.9(4) . . 0_555 yes
C(31) C(33) C(37) 126.0(4) . . 0_555 yes
C(34) C(33) C(37) 107.9(4) . . 0_555 yes
Fe(3) C(34) C(33) 69.8(3) . . 0_555 yes
Fe(3) C(34) C(35) 70.0(3) . . 0_555 yes
C(33) C(34) C(35) 107.8(5) . . 0_555 yes
Fe(3) C(35) C(34) 68.7(3) . . 0_555 yes
Fe(3) C(35) C(36) 70.0(3) . . 0_555 yes
C(34) C(35) C(36) 107.5(5) . . 0_555 yes
Fe(3) C(36) C(35) 69.7(3) . . 0_555 yes
Fe(3) C(36) C(37) 70.0(3) . . 0_555 yes
C(35) C(36) C(37) 109.4(5) . . 0_555 yes
Fe(3) C(37) C(33) 68.9(3) . . 0_555 yes
Fe(3) C(37) C(36) 69.7(3) . . 0_555 yes
C(33) C(37) C(36) 107.5(5) . . 0_555 yes
Fe(3) C(38) C(39) 70.1(4) . . 0_555 yes
Fe(3) C(38) C(42) 69.4(3) . . 0_555 yes
C(39) C(38) C(42) 107.6(6) . . 0_555 yes
Fe(3) C(39) C(38) 70.9(4) . . 0_555 yes
Fe(3) C(39) C(40) 70.2(4) . . 0_555 yes
C(38) C(39) C(40) 110.6(8) . . 0_555 yes
Fe(3) C(40) C(39) 71.2(4) . . 0_555 yes
Fe(3) C(40) C(41) 69.5(4) . . 0_555 yes
C(39) C(40) C(41) 107.9(8) . . 0_555 yes
Fe(3) C(41) C(40) 70.1(4) . . 0_555 yes
Fe(3) C(41) C(42) 70.9(4) . . 0_555 yes
C(40) C(41) C(42) 108.5(7) . . 0_555 yes
Fe(3) C(42) C(38) 69.7(3) . . 0_555 yes
Fe(3) C(42) C(41) 68.7(4) . . 0_555 yes
C(38) C(42) C(41) 105.3(7) . . 0_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O(1) 1.987(3) . . yes
Cu O(4) 1.979(3) . . yes
Cu N(1) 2.276(4) . . yes
Cu N(3) 2.035(3) . . yes
Cu N(5) 2.036(3) . . yes
Fe(1) C(5) 2.041(5) . . yes
Fe(1) C(6) 2.021(6) . . yes
Fe(1) C(7) 2.006(6) . . yes
Fe(1) C(8) 2.022(7) . . yes
Fe(1) C(9) 2.031(7) . . yes
Fe(1) C(10) 2.048(5) . . yes
Fe(1) C(11) 2.038(6) . . yes
Fe(1) C(12) 2.035(7) . . yes
Fe(1) C(13) 2.043(6) . . yes
Fe(1) C(14) 2.033(6) . . yes
Fe(2) C(19) 2.027(4) . . yes
Fe(2) C(20) 2.037(4) . . yes
Fe(2) C(21) 2.056(5) . . yes
Fe(2) C(22) 2.051(5) . . yes
Fe(2) C(23) 2.038(4) . . yes
Fe(2) C(24) 2.056(5) . . yes
Fe(2) C(25) 2.046(5) . . yes
Fe(2) C(26) 2.033(5) . . yes
Fe(2) C(27) 2.038(5) . . yes
Fe(2) C(28) 2.045(5) . . yes
Fe(3) C(33) 2.031(4) . . yes
Fe(3) C(34) 2.021(5) . . yes
Fe(3) C(35) 2.039(5) . . yes
Fe(3) C(36) 2.043(5) . . yes
Fe(3) C(37) 2.047(5) . . yes
Fe(3) C(38) 2.044(6) . . yes
Fe(3) C(39) 2.033(7) . . yes
Fe(3) C(40) 2.020(7) . . yes
Fe(3) C(41) 2.013(6) . . yes
Fe(3) C(42) 2.040(6) . . yes
O(1) N(7) 1.290(5) . . yes
O(2) N(7) 1.237(5) . . yes
O(3) N(7) 1.215(5) . . yes
O(4) N(8) 1.294(5) . . yes
O(5) N(8) 1.234(6) . . yes
O(6) N(8) 1.217(5) . . yes
N(1) C(1) 1.334(6) . . yes
N(1) C(4) 1.328(5) . . yes
N(2) C(1) 1.324(6) . . yes
N(2) C(2) 1.345(6) . . yes
N(3) C(15) 1.347(5) . . yes
N(3) C(18) 1.343(5) . . yes
N(4) C(15) 1.324(6) . . yes
N(4) C(16) 1.326(6) . . yes
N(5) C(29) 1.353(5) . . yes
N(5) C(32) 1.335(5) . . yes
N(6) C(29) 1.315(6) . . yes
N(6) C(30) 1.341(6) . . yes
C(2) C(3) 1.383(7) . . yes
C(3) C(4) 1.380(6) . . yes
C(3) C(5) 1.469(6) . . yes
C(5) C(6) 1.417(8) . . yes
C(5) C(9) 1.428(8) . . yes
C(6) C(7) 1.408(9) . . yes
C(7) C(8) 1.39(1) . . yes
C(8) C(9) 1.428(10) . . yes
C(10) C(11) 1.408(7) . . yes
C(10) C(14) 1.398(8) . . yes
C(11) C(12) 1.416(9) . . yes
C(12) C(13) 1.396(9) . . yes
C(13) C(14) 1.415(8) . . yes
C(16) C(17) 1.393(6) . . yes
C(17) C(18) 1.380(5) . . yes
C(17) C(19) 1.471(6) . . yes
C(19) C(20) 1.427(6) . . yes
C(19) C(23) 1.437(6) . . yes
C(20) C(21) 1.434(6) . . yes
C(21) C(22) 1.411(7) . . yes
C(22) C(23) 1.415(7) . . yes
C(24) C(25) 1.402(7) . . yes
C(24) C(28) 1.406(8) . . yes
C(25) C(26) 1.418(8) . . yes
C(26) C(27) 1.404(8) . . yes
C(27) C(28) 1.407(9) . . yes
C(30) C(31) 1.383(6) . . yes
C(31) C(32) 1.382(6) . . yes
C(31) C(33) 1.469(6) . . yes
C(33) C(34) 1.421(7) . . yes
C(33) C(37) 1.430(6) . . yes
C(34) C(35) 1.433(7) . . yes
C(35) C(36) 1.406(9) . . yes
C(36) C(37) 1.410(8) . . yes
C(38) C(39) 1.36(1) . . yes
C(38) C(42) 1.43(1) . . yes
C(39) C(40) 1.34(1) . . yes
C(40) C(41) 1.39(1) . . yes
C(41) C(42) 1.40(1) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(3) 3.409(5) . 2_666 ?
O(1) C(34) 3.419(6) . 2_666 ?
O(3) C(32) 3.055(6) . 2_666 ?
O(3) N(5) 3.373(5) . 2_666 ?
O(3) C(31) 3.541(6) . 2_666 ?
O(4) C(2) 3.363(6) . 2_556 ?
O(5) N(4) 3.506(6) . 2_555 ?
O(6) C(16) 3.179(6) . 2_555 ?
O(6) C(22) 3.208(6) . 1_455 ?
O(6) N(4) 3.328(6) . 2_555 ?
O(6) C(27) 3.527(8) . 1_455 ?
O(6) C(2) 3.593(7) . 2_556 ?
N(2) C(10) 3.586(7) . 2_556 ?
N(4) C(15) 3.351(6) . 2_555 ?
N(4) N(8) 3.389(5) . 2_555 ?
N(4) N(4) 3.519(8) . 2_555 ?
N(6) C(30) 3.494(6) . 2_566 ?
C(1) C(10) 3.589(7) . 2_556 ?
C(7) C(7) 3.22(1) . 2_667 ?
C(25) C(30) 3.485(7) . 2_666 ?
C(28) C(40) 3.391(8) . 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
Cu O(1) N(7) O(2) 4.5(5) 0_555 5_1 5_555 55_5 yes
Cu O(1) N(7) O(3) -175.6(3) 0_555 5_1 5_555 55_5 yes
Cu O(4) N(8) O(5) 13.4(5) 0_555 5_1 5_555 55_5 yes
Cu O(4) N(8) O(6) -167.3(3) 0_555 5_1 5_555 55_5 yes
Cu N(1) C(1) N(2) -169.2(5) 0_555 5_1 5_555 55_5 yes
Cu N(1) C(4) C(3) 164.7(4) 0_555 5_1 5_555 55_5 yes
Cu N(3) C(15) N(4) 174.2(4) 0_555 5_1 5_555 55_5 yes
Cu N(3) C(18) C(17) -172.2(3) 0_555 5_1 5_555 55_5 yes
Cu N(5) C(29) N(6) -164.1(4) 0_555 5_1 5_555 55_5 yes
Cu N(5) C(32) C(31) 164.3(3) 0_555 5_1 5_555 55_5 yes
Fe(1) C(5) C(3) C(2) -94.6(6) 0_555 5_1 5_555 55_5 yes
Fe(1) C(5) C(3) C(4) 86.4(6) 0_555 5_1 5_555 55_5 yes
Fe(1) C(5) C(6) C(7) 58.6(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(5) C(9) C(8) -59.0(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(6) C(5) C(3) 118.6(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(6) C(5) C(9) -58.6(4) 0_555 5_1 5_555 55_5 yes
Fe(1) C(6) C(7) C(8) 60.1(6) 0_555 5_1 5_555 55_5 yes
Fe(1) C(7) C(6) C(5) -59.4(4) 0_555 5_1 5_555 55_5 yes
Fe(1) C(7) C(8) C(9) 58.9(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(8) C(7) C(6) -59.9(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(8) C(9) C(5) 59.5(4) 0_555 5_1 5_555 55_5 yes
Fe(1) C(9) C(5) C(3) -118.8(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(9) C(5) C(6) 58.4(4) 0_555 5_1 5_555 55_5 yes
Fe(1) C(9) C(8) C(7) -58.5(6) 0_555 5_1 5_555 55_5 yes
Fe(1) C(10) C(11) C(12) -59.4(4) 0_555 5_1 5_555 55_5 yes
Fe(1) C(10) C(14) C(13) 59.5(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(11) C(10) C(14) 59.4(4) 0_555 5_1 5_555 55_5 yes
Fe(1) C(11) C(12) C(13) -59.9(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(12) C(11) C(10) 59.9(4) 0_555 5_1 5_555 55_5 yes
Fe(1) C(12) C(13) C(14) -59.5(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(13) C(12) C(11) 59.6(5) 0_555 5_1 5_555 55_5 yes
Fe(1) C(13) C(14) C(10) -59.8(4) 0_555 5_1 5_555 55_5 yes
Fe(1) C(14) C(10) C(11) -59.5(4) 0_555 5_1 5_555 55_5 yes
Fe(1) C(14) C(13) C(12) 59.7(5) 0_555 5_1 5_555 55_5 yes
Fe(2) C(19) C(17) C(16) 95.4(5) 0_555 5_1 5_555 55_5 yes
Fe(2) C(19) C(17) C(18) -81.7(5) 0_555 5_1 5_555 55_5 yes
Fe(2) C(19) C(20) C(21) -60.0(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(19) C(23) C(22) 60.0(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(20) C(19) C(17) -115.8(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(20) C(19) C(23) 59.4(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(20) C(21) C(22) -58.9(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(21) C(20) C(19) 59.3(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(21) C(22) C(23) -58.4(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(22) C(21) C(20) 58.3(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(22) C(23) C(19) -59.1(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(23) C(19) C(17) 115.8(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(23) C(19) C(20) -59.5(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(23) C(22) C(21) 58.9(3) 0_555 5_1 5_555 55_5 yes
Fe(2) C(24) C(25) C(26) 59.3(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(24) C(28) C(27) -59.6(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(25) C(24) C(28) -59.0(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(25) C(26) C(27) 60.1(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(26) C(25) C(24) -60.1(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(26) C(27) C(28) 59.8(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(27) C(26) C(25) -60.2(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(27) C(28) C(24) 60.1(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(28) C(24) C(25) 59.0(4) 0_555 5_1 5_555 55_5 yes
Fe(2) C(28) C(27) C(26) -59.5(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(33) C(31) C(30) -118.4(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(33) C(31) C(32) 60.9(5) 0_555 5_1 5_555 55_5 yes
Fe(3) C(33) C(34) C(35) 60.0(3) 0_555 5_1 5_555 55_5 yes
Fe(3) C(33) C(37) C(36) -59.2(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(34) C(33) C(31) 115.5(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(34) C(33) C(37) -59.6(3) 0_555 5_1 5_555 55_5 yes
Fe(3) C(34) C(35) C(36) 59.5(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(35) C(34) C(33) -59.9(3) 0_555 5_1 5_555 55_5 yes
Fe(3) C(35) C(36) C(37) 58.9(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(36) C(35) C(34) -58.6(3) 0_555 5_1 5_555 55_5 yes
Fe(3) C(36) C(37) C(33) 58.7(3) 0_555 5_1 5_555 55_5 yes
Fe(3) C(37) C(33) C(31) -116.1(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(37) C(33) C(34) 59.0(3) 0_555 5_1 5_555 55_5 yes
Fe(3) C(37) C(36) C(35) -58.7(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(38) C(39) C(40) -59.2(5) 0_555 5_1 5_555 55_5 yes
Fe(3) C(38) C(42) C(41) 59.8(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(39) C(38) C(42) 59.5(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(39) C(40) C(41) -60.1(5) 0_555 5_1 5_555 55_5 yes
Fe(3) C(40) C(39) C(38) 59.6(5) 0_555 5_1 5_555 55_5 yes
Fe(3) C(40) C(41) C(42) -60.7(5) 0_555 5_1 5_555 55_5 yes
Fe(3) C(41) C(40) C(39) 61.1(5) 0_555 5_1 5_555 55_5 yes
Fe(3) C(41) C(42) C(38) -60.5(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(42) C(38) C(39) -59.9(4) 0_555 5_1 5_555 55_5 yes
Fe(3) C(42) C(41) C(40) 60.3(5) 0_555 5_1 5_555 55_5 yes
O(1) Cu O(4) N(8) -9(5) 0_555 5_1 5_555 55_5 yes
O(1) Cu N(1) C(1) -130.5(4) 0_555 5_1 5_555 55_5 yes
O(1) Cu N(1) C(4) 63.0(4) 0_555 5_1 5_555 55_5 yes
O(1) Cu N(3) C(15) -141.2(4) 0_555 5_1 5_555 55_5 yes
O(1) Cu N(3) C(18) 32.0(3) 0_555 5_1 5_555 55_5 yes
O(1) Cu N(5) C(29) -150.3(4) 0_555 5_1 5_555 55_5 yes
O(1) Cu N(5) C(32) 43.9(3) 0_555 5_1 5_555 55_5 yes
O(4) Cu O(1) N(7) -22(5) 0_555 5_1 5_555 55_5 yes
O(4) Cu N(1) C(1) 49.8(4) 0_555 5_1 5_555 55_5 yes
O(4) Cu N(1) C(4) -116.7(4) 0_555 5_1 5_555 55_5 yes
O(4) Cu N(3) C(15) 37.5(4) 0_555 5_1 5_555 55_5 yes
O(4) Cu N(3) C(18) -149.2(3) 0_555 5_1 5_555 55_5 yes
O(4) Cu N(5) C(29) 31.0(3) 0_555 5_1 5_555 55_5 yes
O(4) Cu N(5) C(32) -134.9(3) 0_555 5_1 5_555 55_5 yes
N(1) Cu O(1) N(7) 169.9(3) 0_555 5_1 5_555 55_5 yes
N(1) Cu O(4) N(8) 157.6(3) 0_555 5_1 5_555 55_5 yes
N(1) Cu N(3) C(15) 128.1(3) 0_555 5_1 5_555 55_5 yes
N(1) Cu N(3) C(18) -58.6(3) 0_555 5_1 5_555 55_5 yes
N(1) Cu N(5) C(29) -59.6(4) 0_555 5_1 5_555 55_5 yes
N(1) Cu N(5) C(32) 134.6(3) 0_555 5_1 5_555 55_5 yes
N(1) C(1) N(2) C(2) 2.3(9) 0_555 5_1 5_555 55_5 yes
N(1) C(4) C(3) C(2) 4.6(7) 0_555 5_1 5_555 55_5 yes
N(1) C(4) C(3) C(5) -176.4(5) 0_555 5_1 5_555 55_5 yes
N(2) C(1) N(1) C(4) -1.6(9) 0_555 5_1 5_555 55_5 yes
N(2) C(2) C(3) C(4) -3.8(8) 0_555 5_1 5_555 55_5 yes
N(2) C(2) C(3) C(5) 177.1(5) 0_555 5_1 5_555 55_5 yes
N(3) Cu O(1) N(7) 68.6(3) 0_555 5_1 5_555 55_5 yes
N(3) Cu O(4) N(8) -101.1(3) 0_555 5_1 5_555 55_5 yes
N(3) Cu N(1) C(1) -39.9(4) 0_555 5_1 5_555 55_5 yes
N(3) Cu N(1) C(4) 153.6(4) 0_555 5_1 5_555 55_5 yes
N(3) Cu N(5) C(29) 113.4(6) 0_555 5_1 5_555 55_5 yes
N(3) Cu N(5) C(32) -52.4(7) 0_555 5_1 5_555 55_5 yes
N(3) C(15) N(4) C(16) -0.8(8) 0_555 5_1 5_555 55_5 yes
N(3) C(18) C(17) C(16) -2.6(6) 0_555 5_1 5_555 55_5 yes
N(3) C(18) C(17) C(19) 174.7(4) 0_555 5_1 5_555 55_5 yes
N(4) C(15) N(3) C(18) 0.5(7) 0_555 5_1 5_555 55_5 yes
N(4) C(16) C(17) C(18) 2.3(7) 0_555 5_1 5_555 55_5 yes
N(4) C(16) C(17) C(19) -175.0(5) 0_555 5_1 5_555 55_5 yes
N(5) Cu O(1) N(7) -96.5(3) 0_555 5_1 5_555 55_5 yes
N(5) Cu O(4) N(8) 64.1(3) 0_555 5_1 5_555 55_5 yes
N(5) Cu N(1) C(1) 138.2(4) 0_555 5_1 5_555 55_5 yes
N(5) Cu N(1) C(4) -28.3(4) 0_555 5_1 5_555 55_5 yes
N(5) Cu N(3) C(15) -44.8(7) 0_555 5_1 5_555 55_5 yes
N(5) Cu N(3) C(18) 128.5(5) 0_555 5_1 5_555 55_5 yes
N(5) C(29) N(6) C(30) -0.3(7) 0_555 5_1 5_555 55_5 yes
N(5) C(32) C(31) C(30) 1.1(6) 0_555 5_1 5_555 55_5 yes
N(5) C(32) C(31) C(33) -178.4(4) 0_555 5_1 5_555 55_5 yes
N(6) C(29) N(5) C(32) 2.1(7) 0_555 5_1 5_555 55_5 yes
N(6) C(30) C(31) C(32) 0.9(7) 0_555 5_1 5_555 55_5 yes
N(6) C(30) C(31) C(33) -179.7(4) 0_555 5_1 5_555 55_5 yes
C(1) N(1) C(4) C(3) -2.1(7) 0_555 5_1 5_555 55_5 yes
C(1) N(2) C(2) C(3) 0.6(9) 0_555 5_1 5_555 55_5 yes
C(2) C(3) C(5) C(6) 176.7(5) 0_555 5_1 5_555 55_5 yes
C(2) C(3) C(5) C(9) -6.6(8) 0_555 5_1 5_555 55_5 yes
C(3) C(5) Fe(1) C(6) -121.3(6) 0_555 5_1 5_555 55_5 yes
C(3) C(5) Fe(1) C(7) -158.7(6) 0_555 5_1 5_555 55_5 yes
C(3) C(5) Fe(1) C(8) 157.7(6) 0_555 5_1 5_555 55_5 yes
C(3) C(5) Fe(1) C(9) 119.5(6) 0_555 5_1 5_555 55_5 yes
C(3) C(5) Fe(1) C(10) -2.1(5) 0_555 5_1 5_555 55_5 yes
C(3) C(5) Fe(1) C(11) -45.1(6) 0_555 5_1 5_555 55_5 yes
C(3) C(5) Fe(1) C(12) -83.7(8) 0_555 5_1 5_555 55_5 yes
C(3) C(5) Fe(1) C(13) 79.7(9) 0_555 5_1 5_555 55_5 yes
C(3) C(5) Fe(1) C(14) 40.1(6) 0_555 5_1 5_555 55_5 yes
C(3) C(5) C(6) C(7) 177.1(6) 0_555 5_1 5_555 55_5 yes
C(3) C(5) C(9) C(8) -177.8(5) 0_555 5_1 5_555 55_5 yes
C(4) C(3) C(5) C(6) -2.2(8) 0_555 5_1 5_555 55_5 yes
C(4) C(3) C(5) C(9) 174.4(5) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(6) C(7) -119.9(7) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(7) C(6) 37.4(5) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(7) C(8) -81.9(5) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(8) C(7) 81.8(5) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(8) C(9) -38.0(4) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(9) C(8) 118.8(6) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(10) C(11) -119.1(4) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(10) C(14) 122.4(4) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(11) C(10) 81.4(4) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(11) C(12) -159.4(4) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(12) C(11) 52.4(7) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(12) C(13) 171.7(5) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(13) C(12) -170.6(6) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(13) C(14) -52.3(9) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(14) C(10) -78.4(4) 0_555 5_1 5_555 55_5 yes
C(5) Fe(1) C(14) C(13) 161.5(4) 0_555 5_1 5_555 55_5 yes
C(5) C(6) Fe(1) C(7) 119.9(7) 0_555 5_1 5_555 55_5 yes
C(5) C(6) Fe(1) C(8) 82.4(4) 0_555 5_1 5_555 55_5 yes
C(5) C(6) Fe(1) C(9) 37.9(3) 0_555 5_1 5_555 55_5 yes
C(5) C(6) Fe(1) C(10) -81.7(4) 0_555 5_1 5_555 55_5 yes
C(5) C(6) Fe(1) C(11) -122.7(4) 0_555 5_1 5_555 55_5 yes
C(5) C(6) Fe(1) C(12) -164.9(3) 0_555 5_1 5_555 55_5 yes
C(5) C(6) Fe(1) C(13) 163.4(6) 0_555 5_1 5_555 55_5 yes
C(5) C(6) Fe(1) C(14) -52(1) 0_555 5_1 5_555 55_5 yes
C(5) C(6) C(7) C(8) 0.7(8) 0_555 5_1 5_555 55_5 yes
C(5) C(9) Fe(1) C(6) -37.7(3) 0_555 5_1 5_555 55_5 yes
C(5) C(9) Fe(1) C(7) -81.7(4) 0_555 5_1 5_555 55_5 yes
C(5) C(9) Fe(1) C(8) -118.8(6) 0_555 5_1 5_555 55_5 yes
C(5) C(9) Fe(1) C(10) 79.8(4) 0_555 5_1 5_555 55_5 yes
C(5) C(9) Fe(1) C(11) 42(1) 0_555 5_1 5_555 55_5 yes
C(5) C(9) Fe(1) C(12) -157.9(6) 0_555 5_1 5_555 55_5 yes
C(5) C(9) Fe(1) C(13) 165.6(3) 0_555 5_1 5_555 55_5 yes
C(5) C(9) Fe(1) C(14) 122.1(4) 0_555 5_1 5_555 55_5 yes
C(5) C(9) C(8) C(7) 1.0(9) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(5) C(9) 119.2(5) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(7) C(8) -119.3(7) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(8) C(7) 37.9(4) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(8) C(9) -82.0(5) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(9) C(8) 81.1(5) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(10) C(11) -75.5(4) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(10) C(14) 166.0(4) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(11) C(10) 123.0(4) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(11) C(12) -117.9(4) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(12) C(11) 80.1(4) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(12) C(13) -160.6(4) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(13) C(12) 44.6(9) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(13) C(14) 162.9(6) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(14) C(10) -38(1) 0_555 5_1 5_555 55_5 yes
C(6) Fe(1) C(14) C(13) -158.3(8) 0_555 5_1 5_555 55_5 yes
C(6) C(5) Fe(1) C(7) -37.5(5) 0_555 5_1 5_555 55_5 yes
C(6) C(5) Fe(1) C(8) -81.0(5) 0_555 5_1 5_555 55_5 yes
C(6) C(5) Fe(1) C(9) -119.2(5) 0_555 5_1 5_555 55_5 yes
C(6) C(5) Fe(1) C(10) 119.1(4) 0_555 5_1 5_555 55_5 yes
C(6) C(5) Fe(1) C(11) 76.1(4) 0_555 5_1 5_555 55_5 yes
C(6) C(5) Fe(1) C(12) 37.6(7) 0_555 5_1 5_555 55_5 yes
C(6) C(5) Fe(1) C(13) -159.0(7) 0_555 5_1 5_555 55_5 yes
C(6) C(5) Fe(1) C(14) 161.4(4) 0_555 5_1 5_555 55_5 yes
C(6) C(5) C(9) C(8) -0.6(7) 0_555 5_1 5_555 55_5 yes
C(6) C(7) Fe(1) C(8) 119.3(7) 0_555 5_1 5_555 55_5 yes
C(6) C(7) Fe(1) C(9) 81.5(5) 0_555 5_1 5_555 55_5 yes
C(6) C(7) Fe(1) C(10) -54.9(9) 0_555 5_1 5_555 55_5 yes
C(6) C(7) Fe(1) C(11) -80.6(5) 0_555 5_1 5_555 55_5 yes
C(6) C(7) Fe(1) C(12) -121.1(5) 0_555 5_1 5_555 55_5 yes
C(6) C(7) Fe(1) C(13) -161.2(5) 0_555 5_1 5_555 55_5 yes
C(6) C(7) Fe(1) C(14) 173.9(7) 0_555 5_1 5_555 55_5 yes
C(6) C(7) C(8) C(9) -1.0(9) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(5) C(9) 81.7(5) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(8) C(9) -119.9(6) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(9) C(8) 37.1(5) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(10) C(11) -35.2(8) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(10) C(14) -153.7(7) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(11) C(10) 165.5(4) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(11) C(12) -75.3(5) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(12) C(11) 120.9(4) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(12) C(13) -119.8(5) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(13) C(12) 75.9(5) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(13) C(14) -165.8(5) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(14) C(10) 154.2(8) 0_555 5_1 5_555 55_5 yes
C(7) Fe(1) C(14) C(13) 34(1) 0_555 5_1 5_555 55_5 yes
C(7) C(6) Fe(1) C(8) -37.5(5) 0_555 5_1 5_555 55_5 yes
C(7) C(6) Fe(1) C(9) -82.0(6) 0_555 5_1 5_555 55_5 yes
C(7) C(6) Fe(1) C(10) 158.4(5) 0_555 5_1 5_555 55_5 yes
C(7) C(6) Fe(1) C(11) 117.4(6) 0_555 5_1 5_555 55_5 yes
C(7) C(6) Fe(1) C(12) 75.3(6) 0_555 5_1 5_555 55_5 yes
C(7) C(6) Fe(1) C(13) 43.5(10) 0_555 5_1 5_555 55_5 yes
C(7) C(6) Fe(1) C(14) -172.9(8) 0_555 5_1 5_555 55_5 yes
C(7) C(6) C(5) C(9) 0.0(7) 0_555 5_1 5_555 55_5 yes
C(7) C(8) Fe(1) C(9) 119.9(6) 0_555 5_1 5_555 55_5 yes
C(7) C(8) Fe(1) C(10) 173.2(6) 0_555 5_1 5_555 55_5 yes
C(7) C(8) Fe(1) C(11) -45.8(9) 0_555 5_1 5_555 55_5 yes
C(7) C(8) Fe(1) C(12) -76.3(5) 0_555 5_1 5_555 55_5 yes
C(7) C(8) Fe(1) C(13) -117.4(5) 0_555 5_1 5_555 55_5 yes
C(7) C(8) Fe(1) C(14) -158.0(4) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(5) C(9) 38.2(5) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(10) C(11) 156.6(7) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(10) C(14) 38.2(9) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(11) C(10) -161.7(7) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(11) C(12) -42.5(9) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(12) C(11) 161.5(5) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(12) C(13) -79.2(5) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(13) C(12) 117.5(5) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(13) C(14) -124.2(5) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(14) C(10) -166.0(4) 0_555 5_1 5_555 55_5 yes
C(8) Fe(1) C(14) C(13) 73.9(5) 0_555 5_1 5_555 55_5 yes
C(8) C(7) Fe(1) C(9) -37.8(4) 0_555 5_1 5_555 55_5 yes
C(8) C(7) Fe(1) C(10) -174.1(6) 0_555 5_1 5_555 55_5 yes
C(8) C(7) Fe(1) C(11) 160.2(4) 0_555 5_1 5_555 55_5 yes
C(8) C(7) Fe(1) C(12) 119.6(5) 0_555 5_1 5_555 55_5 yes
C(8) C(7) Fe(1) C(13) 79.5(5) 0_555 5_1 5_555 55_5 yes
C(8) C(7) Fe(1) C(14) 54(1) 0_555 5_1 5_555 55_5 yes
C(8) C(9) Fe(1) C(10) -161.4(5) 0_555 5_1 5_555 55_5 yes
C(8) C(9) Fe(1) C(11) 161.8(8) 0_555 5_1 5_555 55_5 yes
C(8) C(9) Fe(1) C(12) -39.1(10) 0_555 5_1 5_555 55_5 yes
C(8) C(9) Fe(1) C(13) -75.6(6) 0_555 5_1 5_555 55_5 yes
C(8) C(9) Fe(1) C(14) -119.0(5) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(10) C(11) -162.7(4) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(10) C(14) 78.9(4) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(11) C(10) 48.7(10) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(11) C(12) 167.9(8) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(12) C(11) -169.9(6) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(12) C(13) -50.6(9) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(13) C(12) 159.2(4) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(13) C(14) -82.5(4) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(14) C(10) -121.9(3) 0_555 5_1 5_555 55_5 yes
C(9) Fe(1) C(14) C(13) 118.0(4) 0_555 5_1 5_555 55_5 yes
C(9) C(5) Fe(1) C(10) -121.7(4) 0_555 5_1 5_555 55_5 yes
C(9) C(5) Fe(1) C(11) -164.7(4) 0_555 5_1 5_555 55_5 yes
C(9) C(5) Fe(1) C(12) 156.8(6) 0_555 5_1 5_555 55_5 yes
C(9) C(5) Fe(1) C(13) -39.8(8) 0_555 5_1 5_555 55_5 yes
C(9) C(5) Fe(1) C(14) -79.4(4) 0_555 5_1 5_555 55_5 yes
C(9) C(8) Fe(1) C(10) 53.4(10) 0_555 5_1 5_555 55_5 yes
C(9) C(8) Fe(1) C(11) -165.7(6) 0_555 5_1 5_555 55_5 yes
C(9) C(8) Fe(1) C(12) 163.8(4) 0_555 5_1 5_555 55_5 yes
C(9) C(8) Fe(1) C(13) 122.7(5) 0_555 5_1 5_555 55_5 yes
C(9) C(8) Fe(1) C(14) 82.1(5) 0_555 5_1 5_555 55_5 yes
C(10) Fe(1) C(11) C(12) 119.2(5) 0_555 5_1 5_555 55_5 yes
C(10) Fe(1) C(12) C(11) -37.5(3) 0_555 5_1 5_555 55_5 yes
C(10) Fe(1) C(12) C(13) 81.8(4) 0_555 5_1 5_555 55_5 yes
C(10) Fe(1) C(13) C(12) -81.4(4) 0_555 5_1 5_555 55_5 yes
C(10) Fe(1) C(13) C(14) 36.9(4) 0_555 5_1 5_555 55_5 yes
C(10) Fe(1) C(14) C(13) -120.1(5) 0_555 5_1 5_555 55_5 yes
C(10) C(11) Fe(1) C(12) -119.2(5) 0_555 5_1 5_555 55_5 yes
C(10) C(11) Fe(1) C(13) -81.9(4) 0_555 5_1 5_555 55_5 yes
C(10) C(11) Fe(1) C(14) -37.8(3) 0_555 5_1 5_555 55_5 yes
C(10) C(11) C(12) C(13) -0.1(8) 0_555 5_1 5_555 55_5 yes
C(10) C(14) Fe(1) C(11) 38.1(3) 0_555 5_1 5_555 55_5 yes
C(10) C(14) Fe(1) C(12) 82.3(4) 0_555 5_1 5_555 55_5 yes
C(10) C(14) Fe(1) C(13) 120.1(5) 0_555 5_1 5_555 55_5 yes
C(10) C(14) C(13) C(12) -0.1(8) 0_555 5_1 5_555 55_5 yes
C(11) Fe(1) C(10) C(14) -118.5(5) 0_555 5_1 5_555 55_5 yes
C(11) Fe(1) C(12) C(13) 119.3(5) 0_555 5_1 5_555 55_5 yes
C(11) Fe(1) C(13) C(12) -37.8(4) 0_555 5_1 5_555 55_5 yes
C(11) Fe(1) C(13) C(14) 80.5(4) 0_555 5_1 5_555 55_5 yes
C(11) Fe(1) C(14) C(13) -82.0(4) 0_555 5_1 5_555 55_5 yes
C(11) C(10) Fe(1) C(12) 37.8(4) 0_555 5_1 5_555 55_5 yes
C(11) C(10) Fe(1) C(13) 81.1(4) 0_555 5_1 5_555 55_5 yes
C(11) C(10) Fe(1) C(14) 118.5(5) 0_555 5_1 5_555 55_5 yes
C(11) C(10) C(14) C(13) 0.1(7) 0_555 5_1 5_555 55_5 yes
C(11) C(12) Fe(1) C(13) -119.3(5) 0_555 5_1 5_555 55_5 yes
C(11) C(12) Fe(1) C(14) -81.0(4) 0_555 5_1 5_555 55_5 yes
C(11) C(12) C(13) C(14) 0.1(8) 0_555 5_1 5_555 55_5 yes
C(12) Fe(1) C(10) C(14) -80.6(4) 0_555 5_1 5_555 55_5 yes
C(12) Fe(1) C(13) C(14) 118.3(6) 0_555 5_1 5_555 55_5 yes
C(12) Fe(1) C(14) C(13) -37.8(4) 0_555 5_1 5_555 55_5 yes
C(12) C(11) Fe(1) C(13) 37.2(4) 0_555 5_1 5_555 55_5 yes
C(12) C(11) Fe(1) C(14) 81.3(4) 0_555 5_1 5_555 55_5 yes
C(12) C(11) C(10) C(14) 0.0(7) 0_555 5_1 5_555 55_5 yes
C(12) C(13) Fe(1) C(14) -118.3(6) 0_555 5_1 5_555 55_5 yes
C(13) Fe(1) C(10) C(14) -37.3(4) 0_555 5_1 5_555 55_5 yes
C(13) C(12) Fe(1) C(14) 38.4(4) 0_555 5_1 5_555 55_5 yes
C(15) N(3) C(18) C(17) 1.3(6) 0_555 5_1 5_555 55_5 yes
C(15) N(4) C(16) C(17) -0.7(8) 0_555 5_1 5_555 55_5 yes
C(16) C(17) C(19) C(20) -177.0(4) 0_555 5_1 5_555 55_5 yes
C(16) C(17) C(19) C(23) 8.6(7) 0_555 5_1 5_555 55_5 yes
C(17) C(19) Fe(2) C(20) 121.1(4) 0_555 5_1 5_555 55_5 yes
C(17) C(19) Fe(2) C(21) 159.3(4) 0_555 5_1 5_555 55_5 yes
C(17) C(19) Fe(2) C(22) -157.5(4) 0_555 5_1 5_555 55_5 yes
C(17) C(19) Fe(2) C(23) -119.7(5) 0_555 5_1 5_555 55_5 yes
C(17) C(19) Fe(2) C(24) 2.7(4) 0_555 5_1 5_555 55_5 yes
C(17) C(19) Fe(2) C(25) 44.1(4) 0_555 5_1 5_555 55_5 yes
C(17) C(19) Fe(2) C(26) 77.1(7) 0_555 5_1 5_555 55_5 yes
C(17) C(19) Fe(2) C(27) -71.9(7) 0_555 5_1 5_555 55_5 yes
C(17) C(19) Fe(2) C(28) -39.0(4) 0_555 5_1 5_555 55_5 yes
C(17) C(19) C(20) C(21) -175.8(4) 0_555 5_1 5_555 55_5 yes
C(17) C(19) C(23) C(22) 175.8(4) 0_555 5_1 5_555 55_5 yes
C(18) C(17) C(19) C(20) 5.9(7) 0_555 5_1 5_555 55_5 yes
C(18) C(17) C(19) C(23) -168.5(4) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(20) C(21) 118.7(4) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(21) C(20) -38.2(3) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(21) C(22) 81.5(3) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(22) C(21) -82.1(3) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(22) C(23) 38.6(3) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(23) C(22) -118.6(4) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(24) C(25) 121.0(3) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(24) C(28) -119.3(3) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(25) C(24) -77.9(4) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(25) C(26) 163.3(3) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(26) C(25) -44.2(8) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(26) C(27) -162.7(5) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(27) C(26) 164.1(5) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(27) C(28) 45.0(7) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(28) C(24) 79.3(4) 0_555 5_1 5_555 55_5 yes
C(19) Fe(2) C(28) C(27) -161.8(3) 0_555 5_1 5_555 55_5 yes
C(19) C(20) Fe(2) C(21) -118.7(4) 0_555 5_1 5_555 55_5 yes
C(19) C(20) Fe(2) C(22) -81.6(3) 0_555 5_1 5_555 55_5 yes
C(19) C(20) Fe(2) C(23) -38.1(2) 0_555 5_1 5_555 55_5 yes
C(19) C(20) Fe(2) C(24) 80.7(3) 0_555 5_1 5_555 55_5 yes
C(19) C(20) Fe(2) C(25) 121.8(3) 0_555 5_1 5_555 55_5 yes
C(19) C(20) Fe(2) C(26) 163.5(3) 0_555 5_1 5_555 55_5 yes
C(19) C(20) Fe(2) C(27) -166.0(6) 0_555 5_1 5_555 55_5 yes
C(19) C(20) Fe(2) C(28) 49.5(6) 0_555 5_1 5_555 55_5 yes
C(19) C(20) C(21) C(22) 0.4(5) 0_555 5_1 5_555 55_5 yes
C(19) C(23) Fe(2) C(20) 37.9(3) 0_555 5_1 5_555 55_5 yes
C(19) C(23) Fe(2) C(21) 82.0(3) 0_555 5_1 5_555 55_5 yes
C(19) C(23) Fe(2) C(22) 118.6(4) 0_555 5_1 5_555 55_5 yes
C(19) C(23) Fe(2) C(24) -77.6(3) 0_555 5_1 5_555 55_5 yes
C(19) C(23) Fe(2) C(25) -44.7(7) 0_555 5_1 5_555 55_5 yes
C(19) C(23) Fe(2) C(26) 165.2(5) 0_555 5_1 5_555 55_5 yes
C(19) C(23) Fe(2) C(27) -161.0(3) 0_555 5_1 5_555 55_5 yes
C(19) C(23) Fe(2) C(28) -118.8(3) 0_555 5_1 5_555 55_5 yes
C(19) C(23) C(22) C(21) -0.3(5) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(19) C(23) -119.2(4) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(21) C(22) 119.7(4) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(22) C(21) -37.8(3) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(22) C(23) 82.9(3) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(23) C(22) -80.7(3) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(24) C(25) 77.9(4) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(24) C(28) -162.4(3) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(25) C(24) -119.9(3) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(25) C(26) 121.3(4) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(26) C(25) -77.2(4) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(26) C(27) 164.2(4) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(27) C(26) -41.0(8) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(27) C(28) -160.2(5) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(28) C(24) 43.0(7) 0_555 5_1 5_555 55_5 yes
C(20) Fe(2) C(28) C(27) 161.8(5) 0_555 5_1 5_555 55_5 yes
C(20) C(19) Fe(2) C(21) 38.1(3) 0_555 5_1 5_555 55_5 yes
C(20) C(19) Fe(2) C(22) 81.4(3) 0_555 5_1 5_555 55_5 yes
C(20) C(19) Fe(2) C(23) 119.2(4) 0_555 5_1 5_555 55_5 yes
C(20) C(19) Fe(2) C(24) -118.4(3) 0_555 5_1 5_555 55_5 yes
C(20) C(19) Fe(2) C(25) -77.0(3) 0_555 5_1 5_555 55_5 yes
C(20) C(19) Fe(2) C(26) -44.0(7) 0_555 5_1 5_555 55_5 yes
C(20) C(19) Fe(2) C(27) 167.0(6) 0_555 5_1 5_555 55_5 yes
C(20) C(19) Fe(2) C(28) -160.1(3) 0_555 5_1 5_555 55_5 yes
C(20) C(19) C(23) C(22) 0.5(5) 0_555 5_1 5_555 55_5 yes
C(20) C(21) Fe(2) C(22) -119.7(4) 0_555 5_1 5_555 55_5 yes
C(20) C(21) Fe(2) C(23) -82.8(3) 0_555 5_1 5_555 55_5 yes
C(20) C(21) Fe(2) C(24) 47.9(6) 0_555 5_1 5_555 55_5 yes
C(20) C(21) Fe(2) C(25) 78.9(3) 0_555 5_1 5_555 55_5 yes
C(20) C(21) Fe(2) C(26) 120.9(3) 0_555 5_1 5_555 55_5 yes
C(20) C(21) Fe(2) C(27) 162.2(3) 0_555 5_1 5_555 55_5 yes
C(20) C(21) Fe(2) C(28) -166.8(6) 0_555 5_1 5_555 55_5 yes
C(20) C(21) C(22) C(23) -0.1(6) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(19) C(23) -81.0(3) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(22) C(23) 120.7(4) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(23) C(22) -36.6(3) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(24) C(25) 42.9(7) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(24) C(28) 162.6(5) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(25) C(24) -162.3(3) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(25) C(26) 78.9(4) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(26) C(25) -119.4(3) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(26) C(27) 122.0(4) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(27) C(26) -76.5(4) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(27) C(28) 164.4(3) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(28) C(24) -160.4(5) 0_555 5_1 5_555 55_5 yes
C(21) Fe(2) C(28) C(27) -41.6(8) 0_555 5_1 5_555 55_5 yes
C(21) C(20) Fe(2) C(22) 37.0(3) 0_555 5_1 5_555 55_5 yes
C(21) C(20) Fe(2) C(23) 80.6(3) 0_555 5_1 5_555 55_5 yes
C(21) C(20) Fe(2) C(24) -160.6(3) 0_555 5_1 5_555 55_5 yes
C(21) C(20) Fe(2) C(25) -119.5(3) 0_555 5_1 5_555 55_5 yes
C(21) C(20) Fe(2) C(26) -77.9(4) 0_555 5_1 5_555 55_5 yes
C(21) C(20) Fe(2) C(27) -47.4(7) 0_555 5_1 5_555 55_5 yes
C(21) C(20) Fe(2) C(28) 168.2(5) 0_555 5_1 5_555 55_5 yes
C(21) C(20) C(19) C(23) -0.5(5) 0_555 5_1 5_555 55_5 yes
C(21) C(22) Fe(2) C(23) -120.7(4) 0_555 5_1 5_555 55_5 yes
C(21) C(22) Fe(2) C(24) -165.5(6) 0_555 5_1 5_555 55_5 yes
C(21) C(22) Fe(2) C(25) 44.9(7) 0_555 5_1 5_555 55_5 yes
C(21) C(22) Fe(2) C(26) 78.7(4) 0_555 5_1 5_555 55_5 yes
C(21) C(22) Fe(2) C(27) 120.9(3) 0_555 5_1 5_555 55_5 yes
C(21) C(22) Fe(2) C(28) 162.4(3) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(19) C(23) -37.8(3) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(24) C(25) -162.4(6) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(24) C(28) -42.7(8) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(25) C(24) 165.2(5) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(25) C(26) 46.4(7) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(26) C(25) -160.9(3) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(26) C(27) 80.5(4) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(27) C(26) -118.2(4) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(27) C(28) 122.7(4) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(28) C(24) 164.5(3) 0_555 5_1 5_555 55_5 yes
C(22) Fe(2) C(28) C(27) -76.7(4) 0_555 5_1 5_555 55_5 yes
C(22) C(21) Fe(2) C(23) 36.9(3) 0_555 5_1 5_555 55_5 yes
C(22) C(21) Fe(2) C(24) 167.6(5) 0_555 5_1 5_555 55_5 yes
C(22) C(21) Fe(2) C(25) -161.4(3) 0_555 5_1 5_555 55_5 yes
C(22) C(21) Fe(2) C(26) -119.3(3) 0_555 5_1 5_555 55_5 yes
C(22) C(21) Fe(2) C(27) -78.1(4) 0_555 5_1 5_555 55_5 yes
C(22) C(21) Fe(2) C(28) -47.1(7) 0_555 5_1 5_555 55_5 yes
C(22) C(23) Fe(2) C(24) 163.8(3) 0_555 5_1 5_555 55_5 yes
C(22) C(23) Fe(2) C(25) -163.3(6) 0_555 5_1 5_555 55_5 yes
C(22) C(23) Fe(2) C(26) 46.6(7) 0_555 5_1 5_555 55_5 yes
C(22) C(23) Fe(2) C(27) 80.4(4) 0_555 5_1 5_555 55_5 yes
C(22) C(23) Fe(2) C(28) 122.6(3) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(24) C(25) 163.8(3) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(24) C(28) -76.5(4) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(25) C(24) -44.0(8) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(25) C(26) -162.8(6) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(26) C(25) 165.3(5) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(26) C(27) 46.8(7) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(27) C(26) -160.5(3) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(27) C(28) 80.3(4) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(28) C(24) 122.7(3) 0_555 5_1 5_555 55_5 yes
C(23) Fe(2) C(28) C(27) -118.4(4) 0_555 5_1 5_555 55_5 yes
C(23) C(19) Fe(2) C(24) 122.4(3) 0_555 5_1 5_555 55_5 yes
C(23) C(19) Fe(2) C(25) 163.8(3) 0_555 5_1 5_555 55_5 yes
C(23) C(19) Fe(2) C(26) -163.2(6) 0_555 5_1 5_555 55_5 yes
C(23) C(19) Fe(2) C(27) 47.9(7) 0_555 5_1 5_555 55_5 yes
C(23) C(19) Fe(2) C(28) 80.7(3) 0_555 5_1 5_555 55_5 yes
C(23) C(22) Fe(2) C(24) -44.8(7) 0_555 5_1 5_555 55_5 yes
C(23) C(22) Fe(2) C(25) 165.6(5) 0_555 5_1 5_555 55_5 yes
C(23) C(22) Fe(2) C(26) -160.6(3) 0_555 5_1 5_555 55_5 yes
C(23) C(22) Fe(2) C(27) -118.4(3) 0_555 5_1 5_555 55_5 yes
C(23) C(22) Fe(2) C(28) -76.9(4) 0_555 5_1 5_555 55_5 yes
C(24) Fe(2) C(25) C(26) -118.8(5) 0_555 5_1 5_555 55_5 yes
C(24) Fe(2) C(26) C(25) 37.5(3) 0_555 5_1 5_555 55_5 yes
C(24) Fe(2) C(26) C(27) -81.1(4) 0_555 5_1 5_555 55_5 yes
C(24) Fe(2) C(27) C(26) 81.5(4) 0_555 5_1 5_555 55_5 yes
C(24) Fe(2) C(27) C(28) -37.6(3) 0_555 5_1 5_555 55_5 yes
C(24) Fe(2) C(28) C(27) 118.9(5) 0_555 5_1 5_555 55_5 yes
C(24) C(25) Fe(2) C(26) 118.8(5) 0_555 5_1 5_555 55_5 yes
C(24) C(25) Fe(2) C(27) 80.9(4) 0_555 5_1 5_555 55_5 yes
C(24) C(25) Fe(2) C(28) 37.2(3) 0_555 5_1 5_555 55_5 yes
C(24) C(25) C(26) C(27) 0.1(6) 0_555 5_1 5_555 55_5 yes
C(24) C(28) Fe(2) C(25) -37.1(3) 0_555 5_1 5_555 55_5 yes
C(24) C(28) Fe(2) C(26) -81.2(4) 0_555 5_1 5_555 55_5 yes
C(24) C(28) Fe(2) C(27) -118.9(5) 0_555 5_1 5_555 55_5 yes
C(24) C(28) C(27) C(26) 0.6(6) 0_555 5_1 5_555 55_5 yes
C(25) Fe(2) C(24) C(28) 119.7(5) 0_555 5_1 5_555 55_5 yes
C(25) Fe(2) C(26) C(27) -118.5(5) 0_555 5_1 5_555 55_5 yes
C(25) Fe(2) C(27) C(26) 38.2(3) 0_555 5_1 5_555 55_5 yes
C(25) Fe(2) C(27) C(28) -81.0(4) 0_555 5_1 5_555 55_5 yes
C(25) Fe(2) C(28) C(27) 81.7(4) 0_555 5_1 5_555 55_5 yes
C(25) C(24) Fe(2) C(26) -38.1(3) 0_555 5_1 5_555 55_5 yes
C(25) C(24) Fe(2) C(27) -81.9(4) 0_555 5_1 5_555 55_5 yes
C(25) C(24) Fe(2) C(28) -119.7(5) 0_555 5_1 5_555 55_5 yes
C(25) C(24) C(28) C(27) -0.6(6) 0_555 5_1 5_555 55_5 yes
C(25) C(26) Fe(2) C(27) 118.5(5) 0_555 5_1 5_555 55_5 yes
C(25) C(26) Fe(2) C(28) 81.0(4) 0_555 5_1 5_555 55_5 yes
C(25) C(26) C(27) C(28) -0.4(6) 0_555 5_1 5_555 55_5 yes
C(26) Fe(2) C(24) C(28) 81.6(4) 0_555 5_1 5_555 55_5 yes
C(26) Fe(2) C(27) C(28) -119.1(5) 0_555 5_1 5_555 55_5 yes
C(26) Fe(2) C(28) C(27) 37.6(4) 0_555 5_1 5_555 55_5 yes
C(26) C(25) Fe(2) C(27) -37.9(4) 0_555 5_1 5_555 55_5 yes
C(26) C(25) Fe(2) C(28) -81.6(4) 0_555 5_1 5_555 55_5 yes
C(26) C(25) C(24) C(28) 0.3(6) 0_555 5_1 5_555 55_5 yes
C(26) C(27) Fe(2) C(28) 119.1(5) 0_555 5_1 5_555 55_5 yes
C(27) Fe(2) C(24) C(28) 37.8(4) 0_555 5_1 5_555 55_5 yes
C(27) C(26) Fe(2) C(28) -37.6(4) 0_555 5_1 5_555 55_5 yes
C(29) N(5) C(32) C(31) -2.5(6) 0_555 5_1 5_555 55_5 yes
C(29) N(6) C(30) C(31) -1.3(7) 0_555 5_1 5_555 55_5 yes
C(30) C(31) C(33) C(34) 155.1(4) 0_555 5_1 5_555 55_5 yes
C(30) C(31) C(33) C(37) -30.6(7) 0_555 5_1 5_555 55_5 yes
C(31) C(33) Fe(3) C(34) -120.1(5) 0_555 5_1 5_555 55_5 yes
C(31) C(33) Fe(3) C(35) -158.5(4) 0_555 5_1 5_555 55_5 yes
C(31) C(33) Fe(3) C(36) 158.2(5) 0_555 5_1 5_555 55_5 yes
C(31) C(33) Fe(3) C(37) 120.7(5) 0_555 5_1 5_555 55_5 yes
C(31) C(33) Fe(3) C(38) -2.9(5) 0_555 5_1 5_555 55_5 yes
C(31) C(33) Fe(3) C(39) -43.5(5) 0_555 5_1 5_555 55_5 yes
C(31) C(33) Fe(3) C(40) -77.0(9) 0_555 5_1 5_555 55_5 yes
C(31) C(33) Fe(3) C(41) 74.3(8) 0_555 5_1 5_555 55_5 yes
C(31) C(33) Fe(3) C(42) 40.4(5) 0_555 5_1 5_555 55_5 yes
C(31) C(33) C(34) C(35) 175.5(4) 0_555 5_1 5_555 55_5 yes
C(31) C(33) C(37) C(36) -175.3(4) 0_555 5_1 5_555 55_5 yes
C(32) C(31) C(33) C(34) -25.5(6) 0_555 5_1 5_555 55_5 yes
C(32) C(31) C(33) C(37) 148.8(4) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(34) C(35) -118.7(4) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(35) C(34) 38.1(3) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(35) C(36) -81.0(3) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(36) C(35) 82.6(3) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(36) C(37) -38.1(3) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(37) C(36) 119.1(4) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(38) C(39) -122.3(4) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(38) C(42) 119.0(4) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(39) C(38) 77.1(5) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(39) C(40) -161.6(5) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(40) C(39) 46(1) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(40) C(41) 164.7(6) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(41) C(40) -164.7(6) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(41) C(42) -45.8(9) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(42) C(38) -81.3(5) 0_555 5_1 5_555 55_5 yes
C(33) Fe(3) C(42) C(41) 162.2(5) 0_555 5_1 5_555 55_5 yes
C(33) C(34) Fe(3) C(35) 118.7(4) 0_555 5_1 5_555 55_5 yes
C(33) C(34) Fe(3) C(36) 81.3(3) 0_555 5_1 5_555 55_5 yes
C(33) C(34) Fe(3) C(37) 37.9(3) 0_555 5_1 5_555 55_5 yes
C(33) C(34) Fe(3) C(38) -82.8(4) 0_555 5_1 5_555 55_5 yes
C(33) C(34) Fe(3) C(39) -123.3(4) 0_555 5_1 5_555 55_5 yes
C(33) C(34) Fe(3) C(40) -163.3(4) 0_555 5_1 5_555 55_5 yes
C(33) C(34) Fe(3) C(41) 166.0(7) 0_555 5_1 5_555 55_5 yes
C(33) C(34) Fe(3) C(42) -50.2(8) 0_555 5_1 5_555 55_5 yes
C(33) C(34) C(35) C(36) -0.4(6) 0_555 5_1 5_555 55_5 yes
C(33) C(37) Fe(3) C(34) -37.9(3) 0_555 5_1 5_555 55_5 yes
C(33) C(37) Fe(3) C(35) -82.4(3) 0_555 5_1 5_555 55_5 yes
C(33) C(37) Fe(3) C(36) -119.1(4) 0_555 5_1 5_555 55_5 yes
C(33) C(37) Fe(3) C(38) 77.5(4) 0_555 5_1 5_555 55_5 yes
C(33) C(37) Fe(3) C(39) 46.0(10) 0_555 5_1 5_555 55_5 yes
C(33) C(37) Fe(3) C(40) -163.0(8) 0_555 5_1 5_555 55_5 yes
C(33) C(37) Fe(3) C(41) 162.1(4) 0_555 5_1 5_555 55_5 yes
C(33) C(37) Fe(3) C(42) 119.7(4) 0_555 5_1 5_555 55_5 yes
C(33) C(37) C(36) C(35) 0.0(6) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(33) C(37) 119.2(4) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(35) C(36) -119.1(4) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(36) C(35) 38.3(3) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(36) C(37) -82.4(3) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(37) C(36) 81.2(4) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(38) C(39) -78.6(5) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(38) C(42) 162.7(4) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(39) C(38) 119.4(4) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(39) C(40) -119.3(6) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(40) C(39) 78.4(6) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(40) C(41) -163.3(4) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(41) C(40) 41.9(10) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(41) C(42) 160.7(6) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(42) C(38) -44.0(9) 0_555 5_1 5_555 55_5 yes
C(34) Fe(3) C(42) C(41) -160.6(7) 0_555 5_1 5_555 55_5 yes
C(34) C(33) Fe(3) C(35) -38.4(3) 0_555 5_1 5_555 55_5 yes
C(34) C(33) Fe(3) C(36) -81.7(3) 0_555 5_1 5_555 55_5 yes
C(34) C(33) Fe(3) C(37) -119.2(4) 0_555 5_1 5_555 55_5 yes
C(34) C(33) Fe(3) C(38) 117.2(4) 0_555 5_1 5_555 55_5 yes
C(34) C(33) Fe(3) C(39) 76.6(4) 0_555 5_1 5_555 55_5 yes
C(34) C(33) Fe(3) C(40) 43.0(8) 0_555 5_1 5_555 55_5 yes
C(34) C(33) Fe(3) C(41) -165.6(7) 0_555 5_1 5_555 55_5 yes
C(34) C(33) Fe(3) C(42) 160.5(4) 0_555 5_1 5_555 55_5 yes
C(34) C(33) C(37) C(36) -0.2(5) 0_555 5_1 5_555 55_5 yes
C(34) C(35) Fe(3) C(36) 119.1(4) 0_555 5_1 5_555 55_5 yes
C(34) C(35) Fe(3) C(37) 82.3(3) 0_555 5_1 5_555 55_5 yes
C(34) C(35) Fe(3) C(38) -52.5(7) 0_555 5_1 5_555 55_5 yes
C(34) C(35) Fe(3) C(39) -81.1(4) 0_555 5_1 5_555 55_5 yes
C(34) C(35) Fe(3) C(40) -120.3(4) 0_555 5_1 5_555 55_5 yes
C(34) C(35) Fe(3) C(41) -161.5(5) 0_555 5_1 5_555 55_5 yes
C(34) C(35) Fe(3) C(42) 168.7(7) 0_555 5_1 5_555 55_5 yes
C(34) C(35) C(36) C(37) 0.3(6) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(33) C(37) 80.8(3) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(36) C(37) -120.7(4) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(37) C(36) 36.7(3) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(38) C(39) -40.3(8) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(38) C(42) -159.0(6) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(39) C(38) 162.7(4) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(39) C(40) -76.0(6) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(40) C(39) 120.8(5) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(40) C(41) -120.9(5) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(41) C(40) 77.0(6) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(41) C(42) -164.2(5) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(42) C(38) 156.9(7) 0_555 5_1 5_555 55_5 yes
C(35) Fe(3) C(42) C(41) 40(1) 0_555 5_1 5_555 55_5 yes
C(35) C(34) Fe(3) C(36) -37.4(3) 0_555 5_1 5_555 55_5 yes
C(35) C(34) Fe(3) C(37) -80.8(3) 0_555 5_1 5_555 55_5 yes
C(35) C(34) Fe(3) C(38) 158.5(4) 0_555 5_1 5_555 55_5 yes
C(35) C(34) Fe(3) C(39) 118.1(4) 0_555 5_1 5_555 55_5 yes
C(35) C(34) Fe(3) C(40) 78.1(5) 0_555 5_1 5_555 55_5 yes
C(35) C(34) Fe(3) C(41) 47.3(9) 0_555 5_1 5_555 55_5 yes
C(35) C(34) Fe(3) C(42) -168.9(7) 0_555 5_1 5_555 55_5 yes
C(35) C(34) C(33) C(37) 0.4(5) 0_555 5_1 5_555 55_5 yes
C(35) C(36) Fe(3) C(37) 120.7(4) 0_555 5_1 5_555 55_5 yes
C(35) C(36) Fe(3) C(38) 169.2(7) 0_555 5_1 5_555 55_5 yes
C(35) C(36) Fe(3) C(39) -47.7(8) 0_555 5_1 5_555 55_5 yes
C(35) C(36) Fe(3) C(40) -77.1(5) 0_555 5_1 5_555 55_5 yes
C(35) C(36) Fe(3) C(41) -119.2(5) 0_555 5_1 5_555 55_5 yes
C(35) C(36) Fe(3) C(42) -160.8(4) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(33) C(37) 37.4(3) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(38) C(39) 157.8(7) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(38) C(42) 39.0(9) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(39) C(38) -163.0(6) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(39) C(40) -41.7(10) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(40) C(39) 161.9(5) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(40) C(41) -79.8(6) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(41) C(40) 118.9(5) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(41) C(42) -122.2(5) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(42) C(38) -166.5(4) 0_555 5_1 5_555 55_5 yes
C(36) Fe(3) C(42) C(41) 77.0(6) 0_555 5_1 5_555 55_5 yes
C(36) C(35) Fe(3) C(37) -36.7(3) 0_555 5_1 5_555 55_5 yes
C(36) C(35) Fe(3) C(38) -171.6(5) 0_555 5_1 5_555 55_5 yes
C(36) C(35) Fe(3) C(39) 159.8(4) 0_555 5_1 5_555 55_5 yes
C(36) C(35) Fe(3) C(40) 120.7(4) 0_555 5_1 5_555 55_5 yes
C(36) C(35) Fe(3) C(41) 79.5(5) 0_555 5_1 5_555 55_5 yes
C(36) C(35) Fe(3) C(42) 49.7(9) 0_555 5_1 5_555 55_5 yes
C(36) C(37) Fe(3) C(38) -163.4(4) 0_555 5_1 5_555 55_5 yes
C(36) C(37) Fe(3) C(39) 165.2(8) 0_555 5_1 5_555 55_5 yes
C(36) C(37) Fe(3) C(40) -43.9(9) 0_555 5_1 5_555 55_5 yes
C(36) C(37) Fe(3) C(41) -78.8(5) 0_555 5_1 5_555 55_5 yes
C(36) C(37) Fe(3) C(42) -121.2(4) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(38) C(39) -165.2(4) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(38) C(42) 76.1(5) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(39) C(38) 41(1) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(39) C(40) 163.1(8) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(40) C(39) -166.1(6) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(40) C(41) -47(1) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(41) C(40) 160.8(5) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(41) C(42) -80.3(5) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(42) C(38) -124.4(4) 0_555 5_1 5_555 55_5 yes
C(37) Fe(3) C(42) C(41) 119.0(5) 0_555 5_1 5_555 55_5 yes
C(37) C(33) Fe(3) C(38) -123.6(4) 0_555 5_1 5_555 55_5 yes
C(37) C(33) Fe(3) C(39) -164.2(4) 0_555 5_1 5_555 55_5 yes
C(37) C(33) Fe(3) C(40) 162.2(8) 0_555 5_1 5_555 55_5 yes
C(37) C(33) Fe(3) C(41) -46.5(8) 0_555 5_1 5_555 55_5 yes
C(37) C(33) Fe(3) C(42) -80.3(4) 0_555 5_1 5_555 55_5 yes
C(37) C(36) Fe(3) C(38) 48.5(8) 0_555 5_1 5_555 55_5 yes
C(37) C(36) Fe(3) C(39) -168.5(6) 0_555 5_1 5_555 55_5 yes
C(37) C(36) Fe(3) C(40) 162.2(4) 0_555 5_1 5_555 55_5 yes
C(37) C(36) Fe(3) C(41) 120.0(5) 0_555 5_1 5_555 55_5 yes
C(37) C(36) Fe(3) C(42) 78.5(4) 0_555 5_1 5_555 55_5 yes
C(38) Fe(3) C(39) C(40) 121.3(7) 0_555 5_1 5_555 55_5 yes
C(38) Fe(3) C(40) C(39) -36.0(5) 0_555 5_1 5_555 55_5 yes
C(38) Fe(3) C(40) C(41) 82.4(5) 0_555 5_1 5_555 55_5 yes
C(38) Fe(3) C(41) C(40) -79.4(6) 0_555 5_1 5_555 55_5 yes
C(38) Fe(3) C(41) C(42) 39.4(5) 0_555 5_1 5_555 55_5 yes
C(38) Fe(3) C(42) C(41) -116.5(7) 0_555 5_1 5_555 55_5 yes
C(38) C(39) Fe(3) C(40) -121.3(7) 0_555 5_1 5_555 55_5 yes
C(38) C(39) Fe(3) C(41) -82.7(5) 0_555 5_1 5_555 55_5 yes
C(38) C(39) Fe(3) C(42) -38.6(4) 0_555 5_1 5_555 55_5 yes
C(38) C(39) C(40) C(41) -0.4(8) 0_555 5_1 5_555 55_5 yes
C(38) C(42) Fe(3) C(39) 36.8(4) 0_555 5_1 5_555 55_5 yes
C(38) C(42) Fe(3) C(40) 78.7(5) 0_555 5_1 5_555 55_5 yes
C(38) C(42) Fe(3) C(41) 116.5(7) 0_555 5_1 5_555 55_5 yes
C(38) C(42) C(41) C(40) -0.2(8) 0_555 5_1 5_555 55_5 yes
C(39) Fe(3) C(38) C(42) -118.7(6) 0_555 5_1 5_555 55_5 yes
C(39) Fe(3) C(40) C(41) 118.3(8) 0_555 5_1 5_555 55_5 yes
C(39) Fe(3) C(41) C(40) -36.9(5) 0_555 5_1 5_555 55_5 yes
C(39) Fe(3) C(41) C(42) 82.0(5) 0_555 5_1 5_555 55_5 yes
C(39) Fe(3) C(42) C(41) -79.7(5) 0_555 5_1 5_555 55_5 yes
C(39) C(38) Fe(3) C(40) 35.6(5) 0_555 5_1 5_555 55_5 yes
C(39) C(38) Fe(3) C(41) 79.8(5) 0_555 5_1 5_555 55_5 yes
C(39) C(38) Fe(3) C(42) 118.7(6) 0_555 5_1 5_555 55_5 yes
C(39) C(38) C(42) C(41) -0.1(7) 0_555 5_1 5_555 55_5 yes
C(39) C(40) Fe(3) C(41) -118.3(8) 0_555 5_1 5_555 55_5 yes
C(39) C(40) Fe(3) C(42) -80.6(6) 0_555 5_1 5_555 55_5 yes
C(39) C(40) C(41) C(42) 0.4(8) 0_555 5_1 5_555 55_5 yes
C(40) Fe(3) C(38) C(42) -83.1(5) 0_555 5_1 5_555 55_5 yes
C(40) Fe(3) C(41) C(42) 118.9(7) 0_555 5_1 5_555 55_5 yes
C(40) Fe(3) C(42) C(41) -37.8(5) 0_555 5_1 5_555 55_5 yes
C(40) C(39) Fe(3) C(41) 38.6(5) 0_555 5_1 5_555 55_5 yes
C(40) C(39) Fe(3) C(42) 82.7(6) 0_555 5_1 5_555 55_5 yes
C(40) C(39) C(38) C(42) 0.3(8) 0_555 5_1 5_555 55_5 yes
C(40) C(41) Fe(3) C(42) -118.9(7) 0_555 5_1 5_555 55_5 yes
C(41) Fe(3) C(38) C(42) -38.9(5) 0_555 5_1 5_555 55_5 yes
C(41) C(40) Fe(3) C(42) 37.8(5) 0_555 5_1 5_555 55_5 yes
C(41) C(40) Fe(3) C(42) 37.8(5) 0_555 5_1 5_555 55_5 yes
