#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015528.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_7015528
loop_
_publ_author_name
'Brotherton, Wendy S.'
'Guha, Pampa M.'
'Phan, Hoa'
'Clark, Ronald J.'
'Shatruk, Michael'
'Zhu, Lei'
_publ_section_title
;
 Tridentate complexes of
 2,6-bis(4-substituted-1,2,3-triazol-1-ylmethyl)pyridine and its
 organic azide precursors: an application of the copper(II)
 acetate-accelerated azide-alkyne cycloaddition.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3655
_journal_page_last               3665
_journal_paper_doi               10.1039/c0dt01702g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C46 H38 Fe N14, C4 H10 O, C2 H3 N, 2(Cl O4)'
_chemical_formula_sum            'C52 H51 Cl2 Fe N15 O9'
_chemical_formula_weight         1156.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.1500(10)
_cell_angle_beta                 101.2550(10)
_cell_angle_gamma                96.1870(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4446(9)
_cell_length_b                   14.6888(10)
_cell_length_c                   17.0173(12)
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.33
_cell_volume                     2722.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19804
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_correction_T_min  0.8350
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         8347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.003
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0542
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6226
_reflns_number_total             8347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01702g.txt
_cod_data_source_block           zhu48
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015528
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75164(4) 0.80079(4) 0.55692(3) 0.02664(15) Uani 1 1 d . . .
C1 C 0.7578(3) 1.1921(3) 0.8332(3) 0.0464(11) Uani 1 1 d . . .
H1 H 0.8048 1.1777 0.7937 0.056 Uiso 1 1 calc R . .
C2 C 0.7860(4) 1.2837(3) 0.9097(3) 0.0553(12) Uani 1 1 d . . .
H2 H 0.8515 1.3322 0.9217 0.066 Uiso 1 1 calc R . .
C3 C 0.7205(4) 1.3050(3) 0.9681(3) 0.0566(12) Uani 1 1 d . . .
H3 H 0.7416 1.3671 1.0215 0.068 Uiso 1 1 calc R . .
C4 C 0.6242(4) 1.2362(3) 0.9494(3) 0.0561(12) Uani 1 1 d . . .
H4 H 0.5776 1.2514 0.9892 0.067 Uiso 1 1 calc R . .
C5 C 0.5946(3) 1.1444(3) 0.8722(3) 0.0461(11) Uani 1 1 d . . .
H5 H 0.5277 1.0974 0.8596 0.055 Uiso 1 1 calc R . .
C6 C 0.6613(3) 1.1208(3) 0.8136(2) 0.0347(9) Uani 1 1 d . . .
C7 C 0.6350(3) 1.0207(3) 0.7366(2) 0.0305(9) Uani 1 1 d . . .
C8 C 0.5421(3) 0.9427(3) 0.7005(2) 0.0352(9) Uani 1 1 d . . .
H8 H 0.4738 0.9437 0.7175 0.042 Uiso 1 1 calc R . .
C9 C 0.5055(3) 0.7602(2) 0.5798(2) 0.0325(9) Uani 1 1 d . . .
H9A H 0.4874 0.7483 0.5166 0.039 Uiso 1 1 calc R . .
H9B H 0.4341 0.7508 0.5956 0.039 Uiso 1 1 calc R . .
C10 C 0.5701(3) 0.6834(2) 0.5899(2) 0.0283(9) Uani 1 1 d . . .
C11 C 0.5225(3) 0.6131(3) 0.6144(2) 0.0407(10) Uani 1 1 d . . .
H11 H 0.4527 0.6172 0.6288 0.049 Uiso 1 1 calc R . .
C12 C 0.5764(3) 0.5373(3) 0.6178(3) 0.0467(11) Uani 1 1 d . . .
H12 H 0.5444 0.4885 0.6345 0.056 Uiso 1 1 calc R . .
C13 C 0.6771(3) 0.5338(3) 0.5967(2) 0.0395(10) Uani 1 1 d . . .
H13 H 0.7149 0.4810 0.5970 0.047 Uiso 1 1 calc R . .
C14 C 0.7234(3) 0.6072(3) 0.5749(2) 0.0286(9) Uani 1 1 d . . .
C15 C 0.8371(3) 0.6029(3) 0.5563(2) 0.0324(9) Uani 1 1 d . . .
H15A H 0.8948 0.6548 0.6095 0.039 Uiso 1 1 calc R . .
H15B H 0.8534 0.5350 0.5461 0.039 Uiso 1 1 calc R . .
C16 C 0.8705(3) 0.5616(3) 0.4038(3) 0.0381(10) Uani 1 1 d . . .
H16 H 0.8842 0.4946 0.3865 0.046 Uiso 1 1 calc R . .
C17 C 0.8726(3) 0.6190(3) 0.3572(2) 0.0350(10) Uani 1 1 d . . .
C18 C 0.8942(3) 0.5968(3) 0.2695(3) 0.0463(11) Uani 1 1 d . . .
C19 C 0.9488(4) 0.5198(4) 0.2315(3) 0.0686(14) Uani 1 1 d . . .
H19 H 0.9731 0.4805 0.2615 0.082 Uiso 1 1 calc R . .
C20 C 0.9682(4) 0.4997(4) 0.1468(4) 0.0911(19) Uani 1 1 d . . .
H20 H 1.0062 0.4472 0.1199 0.109 Uiso 1 1 calc R . .
C21 C 0.9317(5) 0.5565(5) 0.1048(4) 0.099(2) Uani 1 1 d . . .
H21 H 0.9440 0.5426 0.0480 0.119 Uiso 1 1 calc R . .
C22 C 0.8776(5) 0.6333(4) 0.1426(3) 0.0869(18) Uani 1 1 d . . .
H22 H 0.8527 0.6721 0.1124 0.104 Uiso 1 1 calc R . .
C23 C 0.8597(4) 0.6536(3) 0.2253(3) 0.0616(13) Uani 1 1 d . . .
H23 H 0.8232 0.7074 0.2521 0.074 Uiso 1 1 calc R . .
N1 N 0.7138(2) 0.9873(2) 0.69210(18) 0.0300(7) Uani 1 1 d . . .
N2 N 0.6719(2) 0.8924(2) 0.63129(18) 0.0285(7) Uani 1 1 d . . .
N3 N 0.5679(2) 0.8648(2) 0.63614(19) 0.0300(7) Uani 1 1 d . . .
N4 N 0.6719(2) 0.68343(19) 0.57166(17) 0.0254(7) Uani 1 1 d . . .
N5 N 0.8450(2) 0.6206(2) 0.4791(2) 0.0302(7) Uani 1 1 d . . .
N6 N 0.8316(2) 0.7103(2) 0.48060(18) 0.0273(7) Uani 1 1 d . . .
N7 N 0.8481(2) 0.7103(2) 0.40601(19) 0.0305(7) Uani 1 1 d . . .
C24 C 1.0553(4) 0.8942(3) 0.9532(3) 0.0646(14) Uani 1 1 d . . .
H24 H 1.1152 0.9323 0.9449 0.077 Uiso 1 1 calc R . .
C25 C 1.0663(4) 0.8894(4) 1.0339(3) 0.0789(16) Uani 1 1 d . . .
H25 H 1.1337 0.9230 1.0802 0.095 Uiso 1 1 calc R . .
C26 C 0.9800(5) 0.8366(4) 1.0466(3) 0.0851(17) Uani 1 1 d . . .
H26 H 0.9863 0.8355 1.1028 0.102 Uiso 1 1 calc R . .
C27 C 0.8848(4) 0.7851(5) 0.9795(4) 0.106(2) Uani 1 1 d . . .
H27 H 0.8259 0.7462 0.9880 0.127 Uiso 1 1 calc R . .
C28 C 0.8741(4) 0.7897(4) 0.8980(3) 0.0819(17) Uani 1 1 d . . .
H28 H 0.8073 0.7544 0.8514 0.098 Uiso 1 1 calc R . .
C29 C 0.9589(3) 0.8446(3) 0.8847(3) 0.0477(11) Uani 1 1 d . . .
C30 C 0.9463(3) 0.8519(3) 0.7998(2) 0.0373(10) Uani 1 1 d . . .
C31 C 1.0252(3) 0.8934(3) 0.7703(2) 0.0401(10) Uani 1 1 d . . .
H31 H 1.1016 0.9246 0.8010 0.048 Uiso 1 1 calc R . .
C32 C 1.0112(3) 0.9051(2) 0.6239(2) 0.0296(9) Uani 1 1 d . . .
H32A H 1.0101 0.8412 0.5718 0.036 Uiso 1 1 calc R . .
H32B H 1.0898 0.9437 0.6510 0.036 Uiso 1 1 calc R . .
C33 C 0.9412(3) 0.9673(3) 0.5931(2) 0.0267(9) Uani 1 1 d . . .
C34 C 0.9904(3) 1.0633(3) 0.6076(2) 0.0311(9) Uani 1 1 d . . .
H34 H 1.0660 1.0924 0.6419 0.037 Uiso 1 1 calc R . .
C35 C 0.9294(3) 1.1168(3) 0.5720(2) 0.0345(9) Uani 1 1 d . . .
H35 H 0.9612 1.1841 0.5831 0.041 Uiso 1 1 calc R . .
C36 C 0.8218(3) 1.0708(2) 0.5202(2) 0.0324(9) Uani 1 1 d . . .
H36 H 0.7802 1.1035 0.4907 0.039 Uiso 1 1 calc R . .
C37 C 0.7746(3) 0.9765(2) 0.5114(2) 0.0268(9) Uani 1 1 d . . .
C38 C 0.6526(3) 0.9338(2) 0.4602(2) 0.0310(9) Uani 1 1 d . . .
H38A H 0.6062 0.9498 0.5033 0.037 Uiso 1 1 calc R . .
H38B H 0.6320 0.9683 0.4219 0.037 Uiso 1 1 calc R . .
C39 C 0.5791(3) 0.7705(3) 0.3166(2) 0.0311(9) Uani 1 1 d . . .
H39 H 0.5603 0.7965 0.2741 0.037 Uiso 1 1 calc R . .
C40 C 0.5636(3) 0.6701(3) 0.3010(2) 0.0274(9) Uani 1 1 d . . .
C41 C 0.5154(3) 0.5780(3) 0.2176(2) 0.0328(9) Uani 1 1 d . . .
C42 C 0.4495(3) 0.5829(3) 0.1452(3) 0.0542(12) Uani 1 1 d . . .
H42 H 0.4359 0.6470 0.1496 0.065 Uiso 1 1 calc R . .
C43 C 0.4021(4) 0.4950(3) 0.0655(3) 0.0665(14) Uani 1 1 d . . .
H43 H 0.3576 0.4998 0.0157 0.080 Uiso 1 1 calc R . .
C44 C 0.4194(4) 0.4023(3) 0.0587(3) 0.0594(13) Uani 1 1 d . . .
H44 H 0.3847 0.3420 0.0052 0.071 Uiso 1 1 calc R . .
C45 C 0.4878(4) 0.3971(3) 0.1303(3) 0.0529(12) Uani 1 1 d . . .
H45 H 0.5024 0.3331 0.1256 0.063 Uiso 1 1 calc R . .
C46 C 0.5358(3) 0.4850(3) 0.2096(2) 0.0412(10) Uani 1 1 d . . .
H46 H 0.5829 0.4806 0.2585 0.049 Uiso 1 1 calc R . .
N8 N 0.8472(2) 0.8165(2) 0.73631(19) 0.0350(8) Uani 1 1 d . . .
N9 N 0.8634(2) 0.8330(2) 0.66785(18) 0.0283(7) Uani 1 1 d . . .
N10 N 0.9709(2) 0.8801(2) 0.68880(18) 0.0315(7) Uani 1 1 d . . .
N11 N 0.8308(2) 0.92370(19) 0.54829(17) 0.0251(7) Uani 1 1 d . . .
N12 N 0.6265(2) 0.8242(2) 0.40460(18) 0.0269(7) Uani 1 1 d . . .
N13 N 0.6410(2) 0.7613(2) 0.44302(18) 0.0266(7) Uani 1 1 d . . .
N14 N 0.6019(2) 0.6659(2) 0.37971(18) 0.0280(7) Uani 1 1 d . . .
Cl1 Cl 0.18398(8) 0.69874(7) 0.55974(7) 0.0421(3) Uani 1 1 d . . .
O1 O 0.0883(2) 0.6801(2) 0.5893(2) 0.0762(10) Uani 1 1 d . . .
O2 O 0.1502(3) 0.6727(3) 0.4680(2) 0.1146(14) Uani 1 1 d . . .
O3 O 0.2420(2) 0.80278(18) 0.6097(2) 0.0662(9) Uani 1 1 d . . .
O4 O 0.2570(2) 0.63515(18) 0.5743(2) 0.0665(9) Uani 1 1 d . . .
Cl2 Cl 0.27585(9) 0.10531(8) 0.80352(7) 0.0537(3) Uani 1 1 d . . .
O5 O 0.1614(2) 0.1122(2) 0.79793(19) 0.0753(9) Uani 1 1 d . . .
O6 O 0.2888(3) 0.0580(2) 0.7156(2) 0.0981(13) Uani 1 1 d . . .
O7 O 0.3456(2) 0.2046(2) 0.84879(18) 0.0761(10) Uani 1 1 d . . .
O8 O 0.3029(3) 0.0462(3) 0.8490(3) 0.1322(16) Uani 1 1 d . . .
C51 C 0.3219(4) 0.7589(4) 0.3647(3) 0.0565(13) Uani 1 1 d . . .
C52 C 0.2383(4) 0.6687(4) 0.2984(3) 0.0868(17) Uani 1 1 d . . .
H52A H 0.2160 0.6259 0.3264 0.130 Uiso 1 1 calc R . .
H52B H 0.2701 0.6299 0.2497 0.130 Uiso 1 1 calc R . .
H52C H 0.1725 0.6899 0.2746 0.130 Uiso 1 1 calc R . .
N51 N 0.3860(3) 0.8281(3) 0.4157(3) 0.0694(12) Uani 1 1 d . . .
O61 O 0.5681(6) 0.1902(4) 0.1441(4) 0.188(2) Uani 1 1 d . . .
C64 C 0.7705(9) 0.2885(6) 0.1998(5) 0.235(6) Uani 1 1 d . . .
H64A H 0.7660 0.3126 0.1536 0.352 Uiso 1 1 calc R . .
H64B H 0.8459 0.2767 0.2163 0.352 Uiso 1 1 calc R . .
H64C H 0.7547 0.3400 0.2525 0.352 Uiso 1 1 calc R . .
C63 C 0.6966(8) 0.2028(7) 0.1689(6) 0.167(4) Uani 1 1 d . . .
H63A H 0.7141 0.1758 0.2135 0.200 Uiso 1 1 calc R . .
H63B H 0.7146 0.1550 0.1146 0.200 Uiso 1 1 calc R . .
C62 C 0.4726(9) 0.1153(7) 0.1117(8) 0.245(7) Uani 1 1 d . . .
H62A H 0.4903 0.0602 0.0615 0.294 Uiso 1 1 calc R . .
H62B H 0.4793 0.0919 0.1590 0.294 Uiso 1 1 calc R . .
C61 C 0.3695(7) 0.1021(9) 0.0844(9) 0.251(7) Uani 1 1 d . . .
H61A H 0.3399 0.1450 0.1331 0.376 Uiso 1 1 calc R . .
H61B H 0.3352 0.0303 0.0638 0.376 Uiso 1 1 calc R . .
H61C H 0.3519 0.1207 0.0349 0.376 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Fe1 N6 178.74(12) . . ?
N2 Fe1 N9 86.49(11) . . ?
N6 Fe1 N9 94.28(11) . . ?
N2 Fe1 N13 95.96(11) . . ?
N6 Fe1 N13 83.29(11) . . ?
N9 Fe1 N13 177.06(12) . . ?
N2 Fe1 N4 90.15(11) . . ?
N6 Fe1 N4 90.87(11) . . ?
N9 Fe1 N4 87.61(11) . . ?
N13 Fe1 N4 90.76(11) . . ?
N2 Fe1 N11 87.22(11) . . ?
N6 Fe1 N11 91.78(11) . . ?
N9 Fe1 N11 90.89(11) . . ?
N13 Fe1 N11 90.85(11) . . ?
N4 Fe1 N11 177.05(11) . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 118.2(4) . . ?
C5 C6 C7 120.6(3) . . ?
C1 C6 C7 121.1(4) . . ?
N1 C7 C8 108.0(3) . . ?
N1 C7 C6 120.5(3) . . ?
C8 C7 C6 131.3(4) . . ?
N3 C8 C7 105.7(3) . . ?
N3 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N3 C9 C10 112.2(3) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N4 C10 C11 122.5(3) . . ?
N4 C10 C9 118.7(3) . . ?
C11 C10 C9 118.8(3) . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N4 C14 C13 122.7(3) . . ?
N4 C14 C15 119.6(3) . . ?
C13 C14 C15 117.7(3) . . ?
N5 C15 C14 113.2(3) . . ?
N5 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
N5 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
N5 C16 C17 105.1(3) . . ?
N5 C16 H16 127.4 . . ?
C17 C16 H16 127.4 . . ?
N7 C17 C16 108.3(3) . . ?
N7 C17 C18 120.1(4) . . ?
C16 C17 C18 131.7(4) . . ?
C19 C18 C23 119.8(4) . . ?
C19 C18 C17 120.3(4) . . ?
C23 C18 C17 119.9(4) . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.3(6) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.4(6) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 119.3(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 120.9(5) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N2 N1 C7 108.0(3) . . ?
N1 N2 N3 108.4(3) . . ?
N1 N2 Fe1 126.4(2) . . ?
N3 N2 Fe1 124.7(2) . . ?
C8 N3 N2 109.8(3) . . ?
C8 N3 C9 130.6(3) . . ?
N2 N3 C9 119.4(3) . . ?
C10 N4 C14 116.6(3) . . ?
C10 N4 Fe1 121.5(2) . . ?
C14 N4 Fe1 121.4(2) . . ?
N6 N5 C16 110.7(3) . . ?
N6 N5 C15 119.0(3) . . ?
C16 N5 C15 130.2(3) . . ?
N7 N6 N5 107.9(3) . . ?
N7 N6 Fe1 125.2(2) . . ?
N5 N6 Fe1 123.7(2) . . ?
N6 N7 C17 108.0(3) . . ?
C29 C24 C25 121.0(4) . . ?
C29 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C24 118.4(4) . . ?
C28 C29 C30 120.7(4) . . ?
C24 C29 C30 120.9(4) . . ?
N8 C30 C31 108.7(3) . . ?
N8 C30 C29 122.2(3) . . ?
C31 C30 C29 129.1(3) . . ?
N10 C31 C30 105.2(3) . . ?
N10 C31 H31 127.4 . . ?
C30 C31 H31 127.4 . . ?
N10 C32 C33 112.0(3) . . ?
N10 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
N10 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N11 C33 C34 122.7(3) . . ?
N11 C33 C32 117.9(3) . . ?
C34 C33 C32 119.3(3) . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 118.6(3) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N11 C37 C36 123.3(3) . . ?
N11 C37 C38 119.7(3) . . ?
C36 C37 C38 117.0(3) . . ?
N12 C38 C37 113.9(3) . . ?
N12 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
N12 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N12 C39 C40 105.4(3) . . ?
N12 C39 H39 127.3 . . ?
C40 C39 H39 127.3 . . ?
N14 C40 C39 108.6(3) . . ?
N14 C40 C41 121.7(3) . . ?
C39 C40 C41 129.7(3) . . ?
C46 C41 C42 118.8(3) . . ?
C46 C41 C40 120.8(3) . . ?
C42 C41 C40 120.4(3) . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.1(4) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.5(4) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
N9 N8 C30 107.7(3) . . ?
N8 N9 N10 108.2(3) . . ?
N8 N9 Fe1 127.1(2) . . ?
N10 N9 Fe1 124.7(2) . . ?
C31 N10 N9 110.2(3) . . ?
C31 N10 C32 130.6(3) . . ?
N9 N10 C32 119.2(3) . . ?
C37 N11 C33 116.1(3) . . ?
C37 N11 Fe1 122.2(2) . . ?
C33 N11 Fe1 120.8(2) . . ?
N13 N12 C39 110.4(3) . . ?
N13 N12 C38 119.4(3) . . ?
C39 N12 C38 130.0(3) . . ?
N14 N13 N12 107.9(2) . . ?
N14 N13 Fe1 124.8(2) . . ?
N12 N13 Fe1 123.1(2) . . ?
N13 N14 C40 107.7(3) . . ?
O2 Cl1 O1 109.2(2) . . ?
O2 Cl1 O3 110.9(2) . . ?
O1 Cl1 O3 110.96(18) . . ?
O2 Cl1 O4 109.7(2) . . ?
O1 Cl1 O4 107.33(18) . . ?
O3 Cl1 O4 108.67(16) . . ?
O8 Cl2 O6 110.5(3) . . ?
O8 Cl2 O7 111.1(2) . . ?
O6 Cl2 O7 108.67(18) . . ?
O8 Cl2 O5 108.1(2) . . ?
O6 Cl2 O5 108.5(2) . . ?
O7 Cl2 O5 109.94(19) . . ?
N51 C51 C52 179.9(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 O61 C63 139.9(7) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C64 C63 O61 126.1(8) . . ?
C64 C63 H63A 105.8 . . ?
O61 C63 H63A 105.8 . . ?
C64 C63 H63B 105.8 . . ?
O61 C63 H63B 105.8 . . ?
H63A C63 H63B 106.2 . . ?
C61 C62 O61 140.6(10) . . ?
C61 C62 H62A 101.9 . . ?
O61 C62 H62A 101.9 . . ?
C61 C62 H62B 101.9 . . ?
O61 C62 H62B 101.9 . . ?
H62A C62 H62B 104.7 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.945(3) . ?
Fe1 N6 1.954(3) . ?
Fe1 N9 1.955(3) . ?
Fe1 N13 1.964(3) . ?
Fe1 N4 2.025(3) . ?
Fe1 N11 2.035(2) . ?
C1 C2 1.384(5) . ?
C1 C6 1.391(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.463(5) . ?
C7 N1 1.366(4) . ?
C7 C8 1.374(4) . ?
C8 N3 1.342(4) . ?
C8 H8 0.9500 . ?
C9 N3 1.459(4) . ?
C9 C10 1.500(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.361(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.375(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 N4 1.364(4) . ?
C14 C15 1.511(4) . ?
C15 N5 1.460(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N5 1.343(4) . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 N7 1.362(4) . ?
C17 C18 1.479(5) . ?
C18 C19 1.378(5) . ?
C18 C23 1.382(5) . ?
C19 C20 1.423(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N1 N2 1.318(3) . ?
N2 N3 1.343(3) . ?
N5 N6 1.336(3) . ?
N6 N7 1.325(3) . ?
C24 C29 1.379(5) . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.470(5) . ?
C30 N8 1.357(4) . ?
C30 C31 1.379(4) . ?
C31 N10 1.343(4) . ?
C31 H31 0.9500 . ?
C32 N10 1.453(4) . ?
C32 C33 1.502(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N11 1.371(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C37 N11 1.352(4) . ?
C37 C38 1.513(4) . ?
C38 N12 1.453(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N12 1.342(4) . ?
C39 C40 1.371(4) . ?
C39 H39 0.9500 . ?
C40 N14 1.360(4) . ?
C40 C41 1.459(4) . ?
C41 C46 1.372(4) . ?
C41 C42 1.373(5) . ?
C42 C43 1.395(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.363(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N8 N9 1.330(3) . ?
N9 N10 1.345(3) . ?
N12 N13 1.341(3) . ?
N13 N14 1.332(3) . ?
Cl1 O2 1.408(3) . ?
Cl1 O1 1.421(3) . ?
Cl1 O3 1.428(2) . ?
Cl1 O4 1.429(2) . ?
Cl2 O8 1.406(3) . ?
Cl2 O6 1.419(3) . ?
Cl2 O7 1.421(2) . ?
Cl2 O5 1.426(3) . ?
C51 N51 1.121(5) . ?
C51 C52 1.460(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O61 C62 1.376(8) . ?
O61 C63 1.542(8) . ?
C64 C63 1.314(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C62 C61 1.240(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
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
C6 C1 C2 C3 1.1(6) . . . . ?
C1 C2 C3 C4 -2.0(7) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C1 -1.1(6) . . . . ?
C4 C5 C6 C7 174.7(3) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C2 C1 C6 C7 -175.4(3) . . . . ?
C5 C6 C7 N1 -163.2(3) . . . . ?
C1 C6 C7 N1 12.5(5) . . . . ?
C5 C6 C7 C8 10.4(6) . . . . ?
C1 C6 C7 C8 -173.9(4) . . . . ?
N1 C7 C8 N3 0.5(4) . . . . ?
C6 C7 C8 N3 -173.7(3) . . . . ?
N3 C9 C10 N4 -58.6(4) . . . . ?
N3 C9 C10 C11 123.5(3) . . . . ?
N4 C10 C11 C12 -2.5(5) . . . . ?
C9 C10 C11 C12 175.3(3) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 1.7(6) . . . . ?
C12 C13 C14 N4 -1.3(5) . . . . ?
C12 C13 C14 C15 177.2(3) . . . . ?
N4 C14 C15 N5 -44.3(4) . . . . ?
C13 C14 C15 N5 137.1(3) . . . . ?
N5 C16 C17 N7 -0.1(4) . . . . ?
N5 C16 C17 C18 -179.2(4) . . . . ?
N7 C17 C18 C19 161.7(3) . . . . ?
C16 C17 C18 C19 -19.2(6) . . . . ?
N7 C17 C18 C23 -18.2(5) . . . . ?
C16 C17 C18 C23 160.8(4) . . . . ?
C23 C18 C19 C20 -0.3(6) . . . . ?
C17 C18 C19 C20 179.8(4) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C19 C20 C21 C22 0.6(9) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C19 C18 C23 C22 1.0(6) . . . . ?
C17 C18 C23 C22 -179.1(4) . . . . ?
C21 C22 C23 C18 -0.9(7) . . . . ?
C8 C7 N1 N2 -0.3(4) . . . . ?
C6 C7 N1 N2 174.6(3) . . . . ?
C7 N1 N2 N3 0.1(3) . . . . ?
C7 N1 N2 Fe1 -172.7(2) . . . . ?
N9 Fe1 N2 N1 52.5(3) . . . . ?
N13 Fe1 N2 N1 -129.1(3) . . . . ?
N4 Fe1 N2 N1 140.1(3) . . . . ?
N11 Fe1 N2 N1 -38.6(3) . . . . ?
N9 Fe1 N2 N3 -119.2(3) . . . . ?
N13 Fe1 N2 N3 59.2(3) . . . . ?
N4 Fe1 N2 N3 -31.6(3) . . . . ?
N11 Fe1 N2 N3 149.8(3) . . . . ?
C7 C8 N3 N2 -0.4(4) . . . . ?
C7 C8 N3 C9 174.9(3) . . . . ?
N1 N2 N3 C8 0.2(4) . . . . ?
Fe1 N2 N3 C8 173.2(2) . . . . ?
N1 N2 N3 C9 -175.7(3) . . . . ?
Fe1 N2 N3 C9 -2.8(4) . . . . ?
C10 C9 N3 C8 -121.5(4) . . . . ?
C10 C9 N3 N2 53.4(4) . . . . ?
C11 C10 N4 C14 2.8(5) . . . . ?
C9 C10 N4 C14 -175.0(3) . . . . ?
C11 C10 N4 Fe1 -169.2(3) . . . . ?
C9 C10 N4 Fe1 13.0(4) . . . . ?
C13 C14 N4 C10 -0.9(5) . . . . ?
C15 C14 N4 C10 -179.4(3) . . . . ?
C13 C14 N4 Fe1 171.1(3) . . . . ?
C15 C14 N4 Fe1 -7.4(4) . . . . ?
N2 Fe1 N4 C10 25.5(3) . . . . ?
N6 Fe1 N4 C10 -153.8(2) . . . . ?
N9 Fe1 N4 C10 111.9(3) . . . . ?
N13 Fe1 N4 C10 -70.5(3) . . . . ?
N2 Fe1 N4 C14 -146.2(3) . . . . ?
N6 Fe1 N4 C14 34.5(3) . . . . ?
N9 Fe1 N4 C14 -59.7(3) . . . . ?
N13 Fe1 N4 C14 117.8(3) . . . . ?
C17 C16 N5 N6 0.0(4) . . . . ?
C17 C16 N5 C15 -176.2(3) . . . . ?
C14 C15 N5 N6 62.0(4) . . . . ?
C14 C15 N5 C16 -122.1(4) . . . . ?
C16 N5 N6 N7 0.1(3) . . . . ?
C15 N5 N6 N7 176.8(3) . . . . ?
C16 N5 N6 Fe1 160.8(2) . . . . ?
C15 N5 N6 Fe1 -22.6(4) . . . . ?
N9 Fe1 N6 N7 -135.0(2) . . . . ?
N13 Fe1 N6 N7 46.6(2) . . . . ?
N4 Fe1 N6 N7 137.3(2) . . . . ?
N11 Fe1 N6 N7 -44.0(2) . . . . ?
N9 Fe1 N6 N5 67.7(2) . . . . ?
N13 Fe1 N6 N5 -110.7(2) . . . . ?
N4 Fe1 N6 N5 -20.0(2) . . . . ?
N11 Fe1 N6 N5 158.7(2) . . . . ?
N5 N6 N7 C17 -0.2(3) . . . . ?
Fe1 N6 N7 C17 -160.5(2) . . . . ?
C16 C17 N7 N6 0.2(4) . . . . ?
C18 C17 N7 N6 179.4(3) . . . . ?
C29 C24 C25 C26 -1.2(8) . . . . ?
C24 C25 C26 C27 2.6(8) . . . . ?
C25 C26 C27 C28 -2.3(9) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C27 C28 C29 C24 0.7(7) . . . . ?
C27 C28 C29 C30 -178.2(5) . . . . ?
C25 C24 C29 C28 -0.4(7) . . . . ?
C25 C24 C29 C30 178.5(4) . . . . ?
C28 C29 C30 N8 8.6(6) . . . . ?
C24 C29 C30 N8 -170.3(4) . . . . ?
C28 C29 C30 C31 -172.1(4) . . . . ?
C24 C29 C30 C31 9.0(7) . . . . ?
N8 C30 C31 N10 -0.9(4) . . . . ?
C29 C30 C31 N10 179.7(4) . . . . ?
N10 C32 C33 N11 -63.2(4) . . . . ?
N10 C32 C33 C34 119.4(3) . . . . ?
N11 C33 C34 C35 -3.6(5) . . . . ?
C32 C33 C34 C35 173.8(3) . . . . ?
C33 C34 C35 C36 -2.3(5) . . . . ?
C34 C35 C36 C37 5.5(5) . . . . ?
C35 C36 C37 N11 -3.1(5) . . . . ?
C35 C36 C37 C38 174.8(3) . . . . ?
N11 C37 C38 N12 -40.0(4) . . . . ?
C36 C37 C38 N12 142.1(3) . . . . ?
N12 C39 C40 N14 0.0(4) . . . . ?
N12 C39 C40 C41 179.9(3) . . . . ?
N14 C40 C41 C46 -19.3(5) . . . . ?
C39 C40 C41 C46 160.9(4) . . . . ?
N14 C40 C41 C42 161.3(4) . . . . ?
C39 C40 C41 C42 -18.5(6) . . . . ?
C46 C41 C42 C43 1.2(6) . . . . ?
C40 C41 C42 C43 -179.4(4) . . . . ?
C41 C42 C43 C44 1.0(7) . . . . ?
C42 C43 C44 C45 -2.6(7) . . . . ?
C43 C44 C45 C46 2.0(7) . . . . ?
C42 C41 C46 C45 -1.8(6) . . . . ?
C40 C41 C46 C45 178.8(3) . . . . ?
C44 C45 C46 C41 0.2(6) . . . . ?
C31 C30 N8 N9 1.3(4) . . . . ?
C29 C30 N8 N9 -179.3(3) . . . . ?
C30 N8 N9 N10 -1.2(4) . . . . ?
C30 N8 N9 Fe1 -179.0(2) . . . . ?
N2 Fe1 N9 N8 60.5(3) . . . . ?
N6 Fe1 N9 N8 -120.5(3) . . . . ?
N4 Fe1 N9 N8 -29.8(3) . . . . ?
N11 Fe1 N9 N8 147.6(3) . . . . ?
N2 Fe1 N9 N10 -116.9(3) . . . . ?
N6 Fe1 N9 N10 62.1(3) . . . . ?
N4 Fe1 N9 N10 152.8(3) . . . . ?
N11 Fe1 N9 N10 -29.8(3) . . . . ?
C30 C31 N10 N9 0.1(4) . . . . ?
C30 C31 N10 C32 -177.6(3) . . . . ?
N8 N9 N10 C31 0.7(4) . . . . ?
Fe1 N9 N10 C31 178.5(2) . . . . ?
N8 N9 N10 C32 178.7(3) . . . . ?
Fe1 N9 N10 C32 -3.5(4) . . . . ?
C33 C32 N10 C31 -127.6(4) . . . . ?
C33 C32 N10 N9 54.8(4) . . . . ?
C36 C37 N11 C33 -2.6(5) . . . . ?
C38 C37 N11 C33 179.7(3) . . . . ?
C36 C37 N11 Fe1 166.7(3) . . . . ?
C38 C37 N11 Fe1 -11.0(4) . . . . ?
C34 C33 N11 C37 5.9(5) . . . . ?
C32 C33 N11 C37 -171.5(3) . . . . ?
C34 C33 N11 Fe1 -163.6(3) . . . . ?
C32 C33 N11 Fe1 19.1(4) . . . . ?
N2 Fe1 N11 C37 -61.7(3) . . . . ?
N6 Fe1 N11 C37 117.6(3) . . . . ?
N9 Fe1 N11 C37 -148.1(3) . . . . ?
N13 Fe1 N11 C37 34.3(3) . . . . ?
N2 Fe1 N11 C33 107.1(3) . . . . ?
N6 Fe1 N11 C33 -73.6(3) . . . . ?
N9 Fe1 N11 C33 20.7(3) . . . . ?
N13 Fe1 N11 C33 -156.9(3) . . . . ?
C40 C39 N12 N13 0.3(4) . . . . ?
C40 C39 N12 C38 -173.8(3) . . . . ?
C37 C38 N12 N13 62.7(4) . . . . ?
C37 C38 N12 C39 -123.6(4) . . . . ?
C39 N12 N13 N14 -0.5(3) . . . . ?
C38 N12 N13 N14 174.3(3) . . . . ?
C39 N12 N13 Fe1 157.4(2) . . . . ?
C38 N12 N13 Fe1 -27.8(4) . . . . ?
N2 Fe1 N13 N14 -133.7(2) . . . . ?
N6 Fe1 N13 N14 47.3(2) . . . . ?
N4 Fe1 N13 N14 -43.5(2) . . . . ?
N11 Fe1 N13 N14 139.0(2) . . . . ?
N2 Fe1 N13 N12 72.1(3) . . . . ?
N6 Fe1 N13 N12 -106.9(3) . . . . ?
N4 Fe1 N13 N12 162.3(3) . . . . ?
N11 Fe1 N13 N12 -15.2(3) . . . . ?
N12 N13 N14 C40 0.5(3) . . . . ?
Fe1 N13 N14 C40 -157.0(2) . . . . ?
C39 C40 N14 N13 -0.3(4) . . . . ?
C41 C40 N14 N13 179.8(3) . . . . ?
C62 O61 C63 C64 179.9(11) . . . . ?
C63 O61 C62 C61 -171.8(17) . . . . ?
