#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307452.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_4307452
loop_
_publ_author_name
'Xiao-Ping Zhou'
'Wen-Xiu Ni'
'Shun-Ze Zhan'
'Jia Ni'
'Dan Li'
'Ye-Gao Yin'
_publ_section_title
;
From Encapsulation to Polypseudorotaxane: Unusual Anion Networks Driven
by Predesigned Metal Bis(terpyridine) Complex Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2345
_journal_page_last               2347
_journal_paper_doi               10.1021/ic061927o
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C52 H34 Cu6 Fe N14'
_chemical_formula_weight         1292.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.554(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.495(6)
_cell_length_b                   18.290(3)
_cell_length_c                   16.306(3)
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.23
_cell_volume                     10291(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_T_max  0.5952
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0898P)²+44.9462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                5792
_reflns_number_total             9039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061927osi20070210_104654_2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.11513(10) 0.7500 0.0737(5) Uani 1 2 d S . .
Cu2 Cu 0.5000 0.95334(8) 0.7500 0.0583(4) Uani 1 2 d S . .
Cu3 Cu 0.42518(3) 0.94542(5) 0.45881(6) 0.0503(3) Uani 1 1 d . . .
Cu4 Cu 0.29123(3) 1.00636(4) 0.30834(6) 0.0425(2) Uani 1 1 d . . .
Cu5 Cu 0.20774(3) 1.00091(4) 0.01621(6) 0.0429(2) Uani 1 1 d . . .
Cu6 Cu 0.07406(3) 0.94338(5) 0.03387(6) 0.0527(3) Uani 1 1 d . . .
Cu7 Cu 0.0000 0.95552(9) 0.2500 0.0597(4) Uani 1 2 d S . .
Cu8 Cu 0.0000 0.87871(11) -0.2500 0.0768(5) Uani 1 2 d S . .
Fe1 Fe 0.13702(2) 0.24924(4) 0.82190(5) 0.0250(2) Uani 1 1 d . . .
N1 N 0.5283(2) 1.1093(5) 0.6635(6) 0.085(2) Uani 1 1 d . . .
N2 N 0.45276(19) 0.9483(4) 0.5764(5) 0.0595(18) Uani 1 1 d . . .
N3 N 0.3439(2) 0.9919(3) 0.3677(4) 0.0527(16) Uani 1 1 d . . .
N4 N 0.25471(18) 1.0051(4) 0.3833(4) 0.0539(17) Uani 1 1 d . . .
N5 N 0.24371(17) 1.0157(3) 0.1283(4) 0.0445(14) Uani 1 1 d . . .
N6 N 0.1250(2) 0.9762(3) 0.0297(4) 0.0562(17) Uani 1 1 d . . .
N7 N 0.0444(2) 0.8981(4) -0.0731(5) 0.0661(19) Uani 1 1 d . . .
N8 N 0.02930(19) 0.9516(4) 0.1704(5) 0.0632(19) Uani 1 1 d . . .
N9 N 0.17708(13) 0.2469(2) 0.7558(3) 0.0251(11) Uani 1 1 d . . .
N10 N 0.13734(13) 0.1484(2) 0.8004(3) 0.0254(11) Uani 1 1 d . . .
N11 N 0.09705(14) 0.2182(3) 0.8815(3) 0.0304(12) Uani 1 1 d . . .
N12 N 0.17546(14) 0.2502(2) 0.9321(3) 0.0272(11) Uani 1 1 d . . .
N13 N 0.13797(13) 0.3503(2) 0.8437(3) 0.0242(10) Uani 1 1 d . . .
N14 N 0.09826(14) 0.2814(3) 0.7197(3) 0.0292(11) Uani 1 1 d . . .
C1 C 0.47041(19) 0.9497(4) 0.6435(5) 0.0430(17) Uani 1 1 d . . .
C2 C 0.4552(2) 0.9042(4) 0.3847(5) 0.0462(19) Uani 1 1 d . . .
C3 C 0.37525(19) 0.9768(4) 0.4036(4) 0.0335(14) Uani 1 1 d . . .
C4 C 0.2640(2) 1.0160(4) 0.1948(5) 0.0371(16) Uani 1 1 d . . .
C5 C 0.2345(2) 0.9974(4) -0.0705(5) 0.0431(17) Uani 1 1 d . . .
C6 C 0.1564(2) 0.9901(4) 0.0240(4) 0.0341(15) Uani 1 1 d . . .
C7 C 0.0274(2) 0.8831(5) -0.1377(6) 0.061(2) Uani 1 1 d . . .
C8 C 0.04699(19) 0.9487(4) 0.1190(5) 0.0415(16) Uani 1 1 d . . .
C9 C 0.19591(17) 0.3038(3) 0.7319(4) 0.0333(14) Uani 1 1 d . . .
H9 H 0.1900 0.3517 0.7478 0.040 Uiso 1 1 calc R . .
C10 C 0.22331(19) 0.2956(3) 0.6856(4) 0.0403(16) Uani 1 1 d . . .
H10 H 0.2363 0.3371 0.6706 0.048 Uiso 1 1 calc R . .
C11 C 0.23172(19) 0.2269(4) 0.6612(5) 0.0409(17) Uani 1 1 d . . .
H11 H 0.2505 0.2205 0.6287 0.049 Uiso 1 1 calc R . .
C12 C 0.21272(18) 0.1672(3) 0.6842(4) 0.0350(15) Uani 1 1 d . . .
H12 H 0.2185 0.1192 0.6686 0.042 Uiso 1 1 calc R . .
C13 C 0.18515(17) 0.1783(3) 0.7302(4) 0.0273(13) Uani 1 1 d . . .
C14 C 0.16178(16) 0.1215(3) 0.7570(4) 0.0260(13) Uani 1 1 d . . .
C15 C 0.16294(17) 0.0462(3) 0.7402(4) 0.0278(13) Uani 1 1 d . . .
H15 H 0.1807 0.0273 0.7101 0.033 Uiso 1 1 calc R . .
C16 C 0.13734(17) -0.0002(3) 0.7687(4) 0.0272(13) Uani 1 1 d . . .
C17 C 0.13688(17) -0.0794(3) 0.7486(4) 0.0286(13) Uani 1 1 d . . .
C18 C 0.17111(18) -0.1161(3) 0.7493(4) 0.0349(15) Uani 1 1 d . . .
H18 H 0.1950 -0.0904 0.7625 0.042 Uiso 1 1 calc R . .
C19 C 0.17077(19) -0.1894(3) 0.7310(4) 0.0399(16) Uani 1 1 d . . .
H19 H 0.1946 -0.2137 0.7323 0.048 Uiso 1 1 calc R . .
C20 C 0.1363(2) -0.2291(3) 0.7105(5) 0.0405(17) Uani 1 1 d . . .
C21 C 0.1363(2) -0.3091(3) 0.6879(6) 0.055(2) Uani 1 1 d . . .
H21A H 0.1116 -0.3312 0.6918 0.082 Uiso 1 1 calc R . .
H21B H 0.1577 -0.3338 0.7272 0.082 Uiso 1 1 calc R . .
H21C H 0.1397 -0.3142 0.6303 0.082 Uiso 1 1 calc R . .
C22 C 0.1021(2) -0.1915(3) 0.7089(5) 0.0441(17) Uani 1 1 d . . .
H22 H 0.0781 -0.2169 0.6942 0.053 Uiso 1 1 calc R . .
C23 C 0.10238(19) -0.1176(3) 0.7286(4) 0.0389(16) Uani 1 1 d . . .
H23 H 0.0787 -0.0933 0.7282 0.047 Uiso 1 1 calc R . .
C24 C 0.11308(17) 0.0291(3) 0.8160(4) 0.0287(14) Uani 1 1 d . . .
H24 H 0.0963 -0.0019 0.8379 0.034 Uiso 1 1 calc R . .
C25 C 0.11342(16) 0.1038(3) 0.8311(4) 0.0258(13) Uani 1 1 d . . .
C26 C 0.09007(16) 0.1449(3) 0.8795(4) 0.0289(13) Uani 1 1 d . . .
C27 C 0.06448(18) 0.1144(3) 0.9217(4) 0.0361(15) Uani 1 1 d . . .
H27 H 0.0599 0.0633 0.9186 0.043 Uiso 1 1 calc R . .
C28 C 0.04545(19) 0.1583(4) 0.9687(5) 0.0441(18) Uani 1 1 d . . .
H28 H 0.0279 0.1379 0.9984 0.053 Uiso 1 1 calc R . .
C29 C 0.0530(2) 0.2330(4) 0.9708(5) 0.0476(18) Uani 1 1 d . . .
H29 H 0.0409 0.2647 1.0030 0.057 Uiso 1 1 calc R . .
C30 C 0.07842(18) 0.2608(3) 0.9252(4) 0.0386(16) Uani 1 1 d . . .
H30 H 0.0826 0.3121 0.9253 0.046 Uiso 1 1 calc R . .
C31 C 0.19237(18) 0.1922(3) 0.9766(4) 0.0341(15) Uani 1 1 d . . .
H31 H 0.1871 0.1448 0.9529 0.041 Uiso 1 1 calc R . .
C32 C 0.21703(19) 0.1987(3) 1.0550(4) 0.0402(16) Uani 1 1 d . . .
H32 H 0.2284 0.1566 1.0850 0.048 Uiso 1 1 calc R . .
C33 C 0.22499(19) 0.2678(3) 1.0896(4) 0.0384(16) Uani 1 1 d . . .
H33 H 0.2418 0.2739 1.1438 0.046 Uiso 1 1 calc R . .
C34 C 0.20786(18) 0.3282(3) 1.0435(4) 0.0337(14) Uani 1 1 d . . .
H34 H 0.2132 0.3761 1.0656 0.040 Uiso 1 1 calc R . .
C35 C 0.18327(16) 0.3181(3) 0.9662(4) 0.0270(13) Uani 1 1 d . . .
C36 C 0.16213(16) 0.3764(3) 0.9138(4) 0.0256(13) Uani 1 1 d . . .
C37 C 0.16447(16) 0.4508(3) 0.9303(4) 0.0264(13) Uani 1 1 d . . .
H37 H 0.1821 0.4690 0.9792 0.032 Uiso 1 1 calc R . .
C38 C 0.14066(17) 0.4991(3) 0.8743(4) 0.0276(13) Uani 1 1 d . . .
C39 C 0.14138(18) 0.5785(3) 0.8945(4) 0.0320(14) Uani 1 1 d . . .
C40 C 0.1763(2) 0.6125(3) 0.9302(4) 0.0395(16) Uani 1 1 d . . .
H40 H 0.1998 0.5856 0.9410 0.047 Uiso 1 1 calc R . .
C41 C 0.1764(2) 0.6855(3) 0.9498(5) 0.0440(17) Uani 1 1 d . . .
H41 H 0.2005 0.7084 0.9744 0.053 Uiso 1 1 calc R . .
C42 C 0.1432(2) 0.7269(4) 0.9351(5) 0.051(2) Uani 1 1 d . . .
C43 C 0.1447(3) 0.8079(4) 0.9574(6) 0.067(3) Uani 1 1 d . . .
H43A H 0.1206 0.8219 0.9729 0.101 Uiso 1 1 calc R . .
H43B H 0.1476 0.8367 0.9086 0.101 Uiso 1 1 calc R . .
H43C H 0.1668 0.8171 1.0050 0.101 Uiso 1 1 calc R . .
C44 C 0.1085(2) 0.6919(4) 0.8993(5) 0.0509(19) Uani 1 1 d . . .
H44 H 0.0851 0.7190 0.8891 0.061 Uiso 1 1 calc R . .
C45 C 0.1073(2) 0.6186(3) 0.8782(5) 0.0429(17) Uani 1 1 d . . .
H45 H 0.0833 0.5960 0.8527 0.052 Uiso 1 1 calc R . .
C46 C 0.11599(17) 0.4709(3) 0.8027(4) 0.0290(13) Uani 1 1 d . . .
H46 H 0.0995 0.5025 0.7640 0.035 Uiso 1 1 calc R . .
C47 C 0.11535(16) 0.3958(3) 0.7874(4) 0.0254(13) Uani 1 1 d . . .
C48 C 0.09203(16) 0.3556(3) 0.7150(4) 0.0274(13) Uani 1 1 d . . .
C49 C 0.06637(18) 0.3865(3) 0.6470(4) 0.0359(15) Uani 1 1 d . . .
H49 H 0.0615 0.4376 0.6456 0.043 Uiso 1 1 calc R . .
C50 C 0.0478(2) 0.3423(4) 0.5807(5) 0.0474(18) Uani 1 1 d . . .
H50 H 0.0306 0.3629 0.5327 0.057 Uiso 1 1 calc R . .
C51 C 0.0546(2) 0.2684(4) 0.5854(5) 0.0488(19) Uani 1 1 d . . .
H51 H 0.0423 0.2372 0.5405 0.059 Uiso 1 1 calc R . .
C52 C 0.07966(19) 0.2397(3) 0.6565(4) 0.0392(16) Uani 1 1 d . . .
H52 H 0.0837 0.1884 0.6600 0.047 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 173.7(5) . 2_656 ?
N1 Cu1 Cu2 86.8(3) . . ?
N1 Cu1 Cu2 86.8(3) 2_656 . ?
C1 Cu2 C1 175.8(5) . 2_656 ?
C1 Cu2 Cu1 92.1(2) . . ?
C1 Cu2 Cu1 92.1(2) 2_656 . ?
C3 Cu3 N2 131.8(3) . . ?
C3 Cu3 C2 114.4(3) . . ?
N2 Cu3 C2 113.8(3) . . ?
C4 Cu4 N3 136.5(3) . . ?
C4 Cu4 N4 110.4(3) . . ?
N3 Cu4 N4 113.0(3) . . ?
C6 Cu5 C5 136.1(3) . . ?
C6 Cu5 N5 112.3(3) . . ?
C5 Cu5 N5 111.5(3) . . ?
C8 Cu6 N6 131.5(3) . . ?
C8 Cu6 N7 114.4(3) . . ?
N6 Cu6 N7 114.0(3) . . ?
N8 Cu7 N8 175.5(4) 2 . ?
N8 Cu7 Cu8 92.2(2) 2 5_575 ?
N8 Cu7 Cu8 92.2(2) . 5_575 ?
C7 Cu8 C7 175.0(6) . 2_554 ?
C7 Cu8 Cu7 87.5(3) . 5_575 ?
C7 Cu8 Cu7 87.5(3) 2_554 5_575 ?
N10 Fe1 N13 178.7(2) . . ?
N10 Fe1 N9 80.78(19) . . ?
N13 Fe1 N9 98.12(19) . . ?
N10 Fe1 N11 81.2(2) . . ?
N13 Fe1 N11 99.9(2) . . ?
N9 Fe1 N11 161.99(19) . . ?
N10 Fe1 N12 98.3(2) . . ?
N13 Fe1 N12 80.92(19) . . ?
N9 Fe1 N12 93.69(19) . . ?
N11 Fe1 N12 88.7(2) . . ?
N10 Fe1 N14 99.7(2) . . ?
N13 Fe1 N14 81.1(2) . . ?
N9 Fe1 N14 89.7(2) . . ?
N11 Fe1 N14 93.5(2) . . ?
N12 Fe1 N14 162.01(19) . . ?
C2 N1 Cu1 170.3(8) 5_676 . ?
C1 N2 Cu3 176.7(6) . . ?
C3 N3 Cu4 174.3(6) . . ?
C5 N4 Cu4 177.1(6) 6_576 . ?
C4 N5 Cu5 172.2(6) . . ?
C6 N6 Cu6 173.8(6) . . ?
C7 N7 Cu6 169.5(8) . . ?
C8 N8 Cu7 178.5(7) . . ?
C9 N9 C13 117.8(5) . . ?
C9 N9 Fe1 127.7(4) . . ?
C13 N9 Fe1 114.4(4) . . ?
C14 N10 C25 121.0(5) . . ?
C14 N10 Fe1 119.6(4) . . ?
C25 N10 Fe1 119.3(4) . . ?
C30 N11 C26 118.6(5) . . ?
C30 N11 Fe1 126.7(4) . . ?
C26 N11 Fe1 114.6(4) . . ?
C31 N12 C35 118.4(5) . . ?
C31 N12 Fe1 127.4(4) . . ?
C35 N12 Fe1 114.1(4) . . ?
C36 N13 C47 121.1(5) . . ?
C36 N13 Fe1 119.3(4) . . ?
C47 N13 Fe1 119.6(4) . . ?
C52 N14 C48 118.7(5) . . ?
C52 N14 Fe1 127.0(4) . . ?
C48 N14 Fe1 114.2(4) . . ?
N2 C1 Cu2 178.2(7) . . ?
N1 C2 Cu3 169.4(8) 5_676 . ?
N3 C3 Cu3 175.8(6) . . ?
N5 C4 Cu4 170.8(6) . . ?
N4 C5 Cu5 172.4(7) 6_575 . ?
N6 C6 Cu5 173.6(6) . . ?
N7 C7 Cu8 168.1(9) . . ?
N8 C8 Cu6 178.2(7) . . ?
N9 C9 C10 122.6(6) . . ?
N9 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 119.5(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N9 C13 C12 121.6(5) . . ?
N9 C13 C14 112.7(5) . . ?
C12 C13 C14 125.7(5) . . ?
N10 C14 C15 121.1(5) . . ?
N10 C14 C13 112.5(5) . . ?
C15 C14 C13 126.4(5) . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C24 C16 C15 119.0(5) . . ?
C24 C16 C17 121.5(5) . . ?
C15 C16 C17 119.5(5) . . ?
C23 C17 C18 118.9(5) . . ?
C23 C17 C16 120.7(5) . . ?
C18 C17 C16 120.5(5) . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.5(6) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C22 C20 C19 117.4(6) . . ?
C22 C20 C21 121.8(6) . . ?
C19 C20 C21 120.7(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 121.3(6) . . ?
C20 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C17 C23 C22 120.3(6) . . ?
C17 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C16 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C16 C24 H24 120.1 . . ?
N10 C25 C24 120.5(5) . . ?
N10 C25 C26 111.7(5) . . ?
C24 C25 C26 127.8(5) . . ?
N11 C26 C27 121.5(5) . . ?
N11 C26 C25 113.1(5) . . ?
C27 C26 C25 125.3(5) . . ?
C26 C27 C28 120.3(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 117.7(6) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C28 C29 C30 119.3(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
N11 C30 C29 122.5(6) . . ?
N11 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
N12 C31 C32 122.7(6) . . ?
N12 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 118.8(6) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 118.8(6) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N12 C35 C34 121.7(5) . . ?
N12 C35 C36 113.5(5) . . ?
C34 C35 C36 124.7(5) . . ?
N13 C36 C37 120.7(5) . . ?
N13 C36 C35 112.1(5) . . ?
C37 C36 C35 127.2(6) . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C46 C38 C37 118.6(5) . . ?
C46 C38 C39 121.7(5) . . ?
C37 C38 C39 119.6(5) . . ?
C40 C39 C45 119.8(6) . . ?
C40 C39 C38 119.9(5) . . ?
C45 C39 C38 120.3(6) . . ?
C41 C40 C39 119.3(6) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 122.6(7) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C44 117.3(6) . . ?
C41 C42 C43 120.9(7) . . ?
C44 C42 C43 121.7(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C42 121.7(7) . . ?
C45 C44 H44 119.1 . . ?
C42 C44 H44 119.1 . . ?
C44 C45 C39 119.3(7) . . ?
C44 C45 H45 120.3 . . ?
C39 C45 H45 120.3 . . ?
C38 C46 C47 119.9(6) . . ?
C38 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
N13 C47 C46 120.1(5) . . ?
N13 C47 C48 111.7(5) . . ?
C46 C47 C48 128.1(5) . . ?
N14 C48 C49 121.1(5) . . ?
N14 C48 C47 113.3(5) . . ?
C49 C48 C47 125.6(5) . . ?
C48 C49 C50 119.4(6) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 119.1(7) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 119.2(7) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
N14 C52 C51 122.5(6) . . ?
N14 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.916(10) . ?
Cu1 N1 1.916(10) 2_656 ?
Cu1 Cu2 2.959(2) . ?
Cu2 C1 1.808(7) . ?
Cu2 C1 1.808(7) 2_656 ?
Cu3 C3 1.880(7) . ?
Cu3 N2 1.938(8) . ?
Cu3 C2 1.941(7) . ?
Cu4 C4 1.885(8) . ?
Cu4 N3 1.910(8) . ?
Cu4 N4 1.979(7) . ?
Cu5 C6 1.866(7) . ?
Cu5 C5 1.880(8) . ?
Cu5 N5 1.987(7) . ?
Cu6 C8 1.867(7) . ?
Cu6 N6 1.920(8) . ?
Cu6 N7 1.994(8) . ?
Cu7 N8 1.845(8) 2 ?
Cu7 N8 1.845(8) . ?
Cu7 Cu8 3.032(3) 5_575 ?
Cu8 C7 1.863(9) . ?
Cu8 C7 1.863(9) 2_554 ?
Cu8 Cu7 3.032(3) 5_575 ?
Fe1 N10 1.878(4) . ?
Fe1 N13 1.881(4) . ?
Fe1 N9 1.976(5) . ?
Fe1 N11 1.981(5) . ?
Fe1 N12 1.985(5) . ?
Fe1 N14 1.985(5) . ?
N1 C2 1.114(10) 5_676 ?
N2 C1 1.126(9) . ?
N3 C3 1.164(9) . ?
N4 C5 1.157(9) 6_576 ?
N5 C4 1.154(9) . ?
N6 C6 1.171(9) . ?
N7 C7 1.118(10) . ?
N8 C8 1.160(9) . ?
N9 C9 1.343(7) . ?
N9 C13 1.373(7) . ?
N10 C14 1.335(7) . ?
N10 C25 1.356(7) . ?
N11 C30 1.332(8) . ?
N11 C26 1.363(7) . ?
N12 C31 1.344(7) . ?
N12 C35 1.362(7) . ?
N13 C36 1.345(7) . ?
N13 C47 1.354(7) . ?
N14 C52 1.328(8) . ?
N14 C48 1.374(7) . ?
C2 N1 1.114(10) 5_676 ?
C5 N4 1.157(9) 6_575 ?
C9 C10 1.372(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.459(8) . ?
C14 C15 1.407(8) . ?
C15 C16 1.401(8) . ?
C15 H15 0.9500 . ?
C16 C24 1.391(8) . ?
C16 C17 1.484(8) . ?
C17 C23 1.382(8) . ?
C17 C18 1.386(8) . ?
C18 C19 1.373(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(9) . ?
C19 H19 0.9500 . ?
C20 C22 1.387(9) . ?
C20 C21 1.509(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.388(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.388(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.476(8) . ?
C26 C27 1.379(8) . ?
C27 C28 1.389(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.375(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.460(8) . ?
C36 C37 1.386(8) . ?
C37 C38 1.402(8) . ?
C37 H37 0.9500 . ?
C38 C46 1.386(8) . ?
C38 C39 1.487(8) . ?
C39 C40 1.386(9) . ?
C39 C45 1.388(9) . ?
C40 C41 1.373(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(10) . ?
C41 H41 0.9500 . ?
C42 C44 1.390(11) . ?
C42 C43 1.523(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.381(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.394(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.470(8) . ?
C48 C49 1.380(8) . ?
C49 C50 1.386(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
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
N1 Cu1 Cu2 C1 -65.1(3) . . . . ?
N1 Cu1 Cu2 C1 114.9(3) 2_656 . . . ?
N1 Cu1 Cu2 C1 114.9(3) . . . 2_656 ?
N1 Cu1 Cu2 C1 -65.1(3) 2_656 . . 2_656 ?
N1 Cu1 N1 C2 -7(5) 2_656 . . 5_676 ?
Cu2 Cu1 N1 C2 -7(5) . . . 5_676 ?
C3 Cu3 N2 C1 -158(12) . . . . ?
C2 Cu3 N2 C1 21(12) . . . . ?
C4 Cu4 N3 C3 -94(6) . . . . ?
N4 Cu4 N3 C3 81(6) . . . . ?
C4 Cu4 N4 C5 154(14) . . . 6_576 ?
N3 Cu4 N4 C5 -23(14) . . . 6_576 ?
C6 Cu5 N5 C4 74(4) . . . . ?
C5 Cu5 N5 C4 -104(4) . . . . ?
C8 Cu6 N6 C6 134(6) . . . . ?
N7 Cu6 N6 C6 -48(6) . . . . ?
C8 Cu6 N7 C7 107(4) . . . . ?
N6 Cu6 N7 C7 -71(4) . . . . ?
N8 Cu7 N8 C8 75(27) 2 . . . ?
Cu8 Cu7 N8 C8 -105(27) 5_575 . . . ?
N10 Fe1 N9 C9 177.1(5) . . . . ?
N13 Fe1 N9 C9 -3.7(5) . . . . ?
N11 Fe1 N9 C9 177.6(6) . . . . ?
N12 Fe1 N9 C9 -85.1(5) . . . . ?
N14 Fe1 N9 C9 77.2(5) . . . . ?
N10 Fe1 N9 C13 -1.0(4) . . . . ?
N13 Fe1 N9 C13 178.2(4) . . . . ?
N11 Fe1 N9 C13 -0.5(9) . . . . ?
N12 Fe1 N9 C13 96.8(4) . . . . ?
N14 Fe1 N9 C13 -100.9(4) . . . . ?
N13 Fe1 N10 C14 -35(9) . . . . ?
N9 Fe1 N10 C14 1.3(4) . . . . ?
N11 Fe1 N10 C14 -178.5(5) . . . . ?
N12 Fe1 N10 C14 -91.1(5) . . . . ?
N14 Fe1 N10 C14 89.4(5) . . . . ?
N13 Fe1 N10 C25 144(9) . . . . ?
N9 Fe1 N10 C25 179.5(5) . . . . ?
N11 Fe1 N10 C25 -0.3(4) . . . . ?
N12 Fe1 N10 C25 87.1(5) . . . . ?
N14 Fe1 N10 C25 -92.4(5) . . . . ?
N10 Fe1 N11 C30 177.5(6) . . . . ?
N13 Fe1 N11 C30 -1.7(6) . . . . ?
N9 Fe1 N11 C30 177.0(6) . . . . ?
N12 Fe1 N11 C30 78.9(6) . . . . ?
N14 Fe1 N11 C30 -83.2(6) . . . . ?
N10 Fe1 N11 C26 0.9(4) . . . . ?
N13 Fe1 N11 C26 -178.3(4) . . . . ?
N9 Fe1 N11 C26 0.4(9) . . . . ?
N12 Fe1 N11 C26 -97.7(4) . . . . ?
N14 Fe1 N11 C26 100.2(4) . . . . ?
N10 Fe1 N12 C31 -5.2(5) . . . . ?
N13 Fe1 N12 C31 175.9(5) . . . . ?
N9 Fe1 N12 C31 -86.5(5) . . . . ?
N11 Fe1 N12 C31 75.7(5) . . . . ?
N14 Fe1 N12 C31 173.2(6) . . . . ?
N10 Fe1 N12 C35 178.4(4) . . . . ?
N13 Fe1 N12 C35 -0.5(4) . . . . ?
N9 Fe1 N12 C35 97.1(4) . . . . ?
N11 Fe1 N12 C35 -100.7(4) . . . . ?
N14 Fe1 N12 C35 -3.2(9) . . . . ?
N10 Fe1 N13 C36 -55(9) . . . . ?
N9 Fe1 N13 C36 -90.4(4) . . . . ?
N11 Fe1 N13 C36 89.2(4) . . . . ?
N12 Fe1 N13 C36 2.1(4) . . . . ?
N14 Fe1 N13 C36 -178.7(4) . . . . ?
N10 Fe1 N13 C47 123(9) . . . . ?
N9 Fe1 N13 C47 87.5(4) . . . . ?
N11 Fe1 N13 C47 -93.0(4) . . . . ?
N12 Fe1 N13 C47 179.9(4) . . . . ?
N14 Fe1 N13 C47 -0.9(4) . . . . ?
N10 Fe1 N14 C52 -0.9(6) . . . . ?
N13 Fe1 N14 C52 178.0(6) . . . . ?
N9 Fe1 N14 C52 79.7(5) . . . . ?
N11 Fe1 N14 C52 -82.6(5) . . . . ?
N12 Fe1 N14 C52 -179(34) . . . . ?
N10 Fe1 N14 C48 -178.2(4) . . . . ?
N13 Fe1 N14 C48 0.7(4) . . . . ?
N9 Fe1 N14 C48 -97.6(4) . . . . ?
N11 Fe1 N14 C48 100.2(4) . . . . ?
N12 Fe1 N14 C48 3.4(9) . . . . ?
Cu3 N2 C1 Cu2 28(36) . . . . ?
C1 Cu2 C1 N2 -115(26) 2_656 . . . ?
Cu1 Cu2 C1 N2 65(26) . . . . ?
C3 Cu3 C2 N1 61(4) . . . 5_676 ?
N2 Cu3 C2 N1 -118(4) . . . 5_676 ?
Cu4 N3 C3 Cu3 18(14) . . . . ?
N2 Cu3 C3 N3 -122(8) . . . . ?
C2 Cu3 C3 N3 59(8) . . . . ?
Cu5 N5 C4 Cu4 -40(7) . . . . ?
N3 Cu4 C4 N5 137(4) . . . . ?
N4 Cu4 C4 N5 -38(4) . . . . ?
C6 Cu5 C5 N4 -167(5) . . . 6_575 ?
N5 Cu5 C5 N4 10(5) . . . 6_575 ?
Cu6 N6 C6 Cu5 -29(10) . . . . ?
C5 Cu5 C6 N6 87(5) . . . . ?
N5 Cu5 C6 N6 -90(5) . . . . ?
Cu6 N7 C7 Cu8 2(8) . . . . ?
C7 Cu8 C7 N7 -10(4) 2_554 . . . ?
Cu7 Cu8 C7 N7 -10(4) 5_575 . . . ?
Cu7 N8 C8 Cu6 3(47) . . . . ?
N6 Cu6 C8 N8 164(23) . . . . ?
N7 Cu6 C8 N8 -14(23) . . . . ?
C13 N9 C9 C10 -1.8(9) . . . . ?
Fe1 N9 C9 C10 -179.9(5) . . . . ?
N9 C9 C10 C11 1.0(10) . . . . ?
C9 C10 C11 C12 -0.6(11) . . . . ?
C10 C11 C12 C13 1.1(10) . . . . ?
C9 N9 C13 C12 2.4(9) . . . . ?
Fe1 N9 C13 C12 -179.3(5) . . . . ?
C9 N9 C13 C14 -177.6(5) . . . . ?
Fe1 N9 C13 C14 0.7(6) . . . . ?
C11 C12 C13 N9 -2.1(10) . . . . ?
C11 C12 C13 C14 178.0(6) . . . . ?
C25 N10 C14 C15 1.4(9) . . . . ?
Fe1 N10 C14 C15 179.6(4) . . . . ?
C25 N10 C14 C13 -179.5(5) . . . . ?
Fe1 N10 C14 C13 -1.3(7) . . . . ?
N9 C13 C14 N10 0.3(7) . . . . ?
C12 C13 C14 N10 -179.7(6) . . . . ?
N9 C13 C14 C15 179.4(6) . . . . ?
C12 C13 C14 C15 -0.6(10) . . . . ?
N10 C14 C15 C16 1.1(9) . . . . ?
C13 C14 C15 C16 -177.9(6) . . . . ?
C14 C15 C16 C24 -3.1(9) . . . . ?
C14 C15 C16 C17 177.4(6) . . . . ?
C24 C16 C17 C23 39.1(9) . . . . ?
C15 C16 C17 C23 -141.4(6) . . . . ?
C24 C16 C17 C18 -141.2(6) . . . . ?
C15 C16 C17 C18 38.2(9) . . . . ?
C23 C17 C18 C19 -0.5(10) . . . . ?
C16 C17 C18 C19 179.8(6) . . . . ?
C17 C18 C19 C20 0.6(11) . . . . ?
C18 C19 C20 C22 0.2(11) . . . . ?
C18 C19 C20 C21 178.1(7) . . . . ?
C19 C20 C22 C23 -1.2(11) . . . . ?
C21 C20 C22 C23 -179.0(7) . . . . ?
C18 C17 C23 C22 -0.4(10) . . . . ?
C16 C17 C23 C22 179.3(6) . . . . ?
C20 C22 C23 C17 1.3(11) . . . . ?
C15 C16 C24 C25 2.7(9) . . . . ?
C17 C16 C24 C25 -177.8(6) . . . . ?
C14 N10 C25 C24 -1.9(9) . . . . ?
Fe1 N10 C25 C24 179.9(4) . . . . ?
C14 N10 C25 C26 177.9(5) . . . . ?
Fe1 N10 C25 C26 -0.3(7) . . . . ?
C16 C24 C25 N10 -0.2(9) . . . . ?
C16 C24 C25 C26 -179.9(6) . . . . ?
C30 N11 C26 C27 -0.2(9) . . . . ?
Fe1 N11 C26 C27 176.7(5) . . . . ?
C30 N11 C26 C25 -178.2(6) . . . . ?
Fe1 N11 C26 C25 -1.3(7) . . . . ?
N10 C25 C26 N11 1.1(7) . . . . ?
C24 C25 C26 N11 -179.2(6) . . . . ?
N10 C25 C26 C27 -176.8(6) . . . . ?
C24 C25 C26 C27 2.9(11) . . . . ?
N11 C26 C27 C28 -0.9(10) . . . . ?
C25 C26 C27 C28 176.8(6) . . . . ?
C26 C27 C28 C29 0.5(11) . . . . ?
C27 C28 C29 C30 1.1(11) . . . . ?
C26 N11 C30 C29 1.9(10) . . . . ?
Fe1 N11 C30 C29 -174.6(5) . . . . ?
C28 C29 C30 N11 -2.3(11) . . . . ?
C35 N12 C31 C32 0.2(9) . . . . ?
Fe1 N12 C31 C32 -176.0(5) . . . . ?
N12 C31 C32 C33 -0.4(10) . . . . ?
C31 C32 C33 C34 -0.3(10) . . . . ?
C32 C33 C34 C35 1.0(10) . . . . ?
C31 N12 C35 C34 0.5(9) . . . . ?
Fe1 N12 C35 C34 177.3(5) . . . . ?
C31 N12 C35 C36 -177.7(5) . . . . ?
Fe1 N12 C35 C36 -1.0(6) . . . . ?
C33 C34 C35 N12 -1.2(9) . . . . ?
C33 C34 C35 C36 176.9(6) . . . . ?
C47 N13 C36 C37 0.1(8) . . . . ?
Fe1 N13 C36 C37 177.8(4) . . . . ?
C47 N13 C36 C35 179.1(5) . . . . ?
Fe1 N13 C36 C35 -3.2(6) . . . . ?
N12 C35 C36 N13 2.5(7) . . . . ?
C34 C35 C36 N13 -175.6(5) . . . . ?
N12 C35 C36 C37 -178.5(5) . . . . ?
C34 C35 C36 C37 3.3(10) . . . . ?
N13 C36 C37 C38 1.6(8) . . . . ?
C35 C36 C37 C38 -177.2(5) . . . . ?
C36 C37 C38 C46 -1.5(8) . . . . ?
C36 C37 C38 C39 176.3(5) . . . . ?
C46 C38 C39 C40 -142.5(6) . . . . ?
C37 C38 C39 C40 39.7(9) . . . . ?
C46 C38 C39 C45 37.8(9) . . . . ?
C37 C38 C39 C45 -140.0(6) . . . . ?
C45 C39 C40 C41 0.8(10) . . . . ?
C38 C39 C40 C41 -179.0(6) . . . . ?
C39 C40 C41 C42 -0.3(11) . . . . ?
C40 C41 C42 C44 0.3(12) . . . . ?
C40 C41 C42 C43 -179.7(7) . . . . ?
C41 C42 C44 C45 -0.8(12) . . . . ?
C43 C42 C44 C45 179.2(8) . . . . ?
C42 C44 C45 C39 1.3(12) . . . . ?
C40 C39 C45 C44 -1.2(11) . . . . ?
C38 C39 C45 C44 178.5(7) . . . . ?
C37 C38 C46 C47 -0.2(9) . . . . ?
C39 C38 C46 C47 -178.0(5) . . . . ?
C36 N13 C47 C46 -1.8(8) . . . . ?
Fe1 N13 C47 C46 -179.6(4) . . . . ?
C36 N13 C47 C48 178.7(5) . . . . ?
Fe1 N13 C47 C48 0.9(6) . . . . ?
C38 C46 C47 N13 1.9(8) . . . . ?
C38 C46 C47 C48 -178.8(5) . . . . ?
C52 N14 C48 C49 1.4(8) . . . . ?
Fe1 N14 C48 C49 178.9(4) . . . . ?
C52 N14 C48 C47 -177.9(5) . . . . ?
Fe1 N14 C48 C47 -0.4(6) . . . . ?
N13 C47 C48 N14 -0.3(7) . . . . ?
C46 C47 C48 N14 -179.7(6) . . . . ?
N13 C47 C48 C49 -179.6(5) . . . . ?
C46 C47 C48 C49 1.0(10) . . . . ?
N14 C48 C49 C50 -2.7(9) . . . . ?
C47 C48 C49 C50 176.5(6) . . . . ?
C48 C49 C50 C51 1.8(10) . . . . ?
C49 C50 C51 C52 0.4(11) . . . . ?
C48 N14 C52 C51 0.9(10) . . . . ?
Fe1 N14 C52 C51 -176.3(5) . . . . ?
C50 C51 C52 N14 -1.8(11) . . . . ?
