#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:32:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009179.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_7009179
loop_
_publ_author_name
'Dawson, David M.'
'Walker, Dennis A.'
'Thornton-Pett, Mark'
'Bochmann, Manfred'
_publ_section_title
;
 Synthesis and reactivity of sterically hindered iminopyrrolato
 complexes of zirconium, iron, cobalt and nickel
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              459
_journal_paper_doi               10.1039/a909125d
_journal_year                    2000
_chemical_formula_sum            'C60 H76 Fe N6'
_chemical_formula_weight         937.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.2920(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.64980(10)
_cell_length_b                   21.2477(2)
_cell_length_c                   24.3318(3)
_cell_measurement_temperature    190(2)
_cell_volume                     5461.36(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'KCCD (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20488
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.8320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0552P)²+1.9324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                8977
_reflns_number_total             10540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909125d.txt
_cod_data_source_block           MB41
_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_original_sg_symbol_H-M      P21/n
_cod_database_code               7009179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
N1 N 0.71522(12) 0.26494(6) 0.21251(6) 0.0410(3) Uani 1 1 d . . .
C11 C 0.63568(15) 0.21771(8) 0.18275(7) 0.0431(4) Uani 1 1 d . . .
C12 C 0.62900(17) 0.15812(8) 0.20681(7) 0.0498(4) Uani 1 1 d . . .
C121 C 0.7014(2) 0.14242(9) 0.26307(8) 0.0603(5) Uani 1 1 d . . .
H121 H 0.7308 0.1829 0.2813 0.072 Uiso 1 1 calc R . .
C122 C 0.8179(3) 0.10361(13) 0.25585(12) 0.1012(10) Uani 1 1 d . . .
H12A H 0.7919 0.0637 0.2377 0.152 Uiso 1 1 calc R . .
H12B H 0.8658 0.0952 0.2922 0.152 Uiso 1 1 calc R . .
H12C H 0.8714 0.1269 0.2329 0.152 Uiso 1 1 calc R . .
C123 C 0.6181(3) 0.10935(15) 0.30062(11) 0.1063(11) Uani 1 1 d . . .
H12D H 0.5403 0.1337 0.3018 0.159 Uiso 1 1 calc R . .
H12E H 0.6638 0.1059 0.3381 0.159 Uiso 1 1 calc R . .
H12F H 0.5965 0.0672 0.2861 0.159 Uiso 1 1 calc R . .
C13 C 0.55359(19) 0.11270(9) 0.17760(8) 0.0600(5) Uani 1 1 d . . .
H13 H 0.5487 0.0718 0.1930 0.072 Uiso 1 1 calc R . .
C14 C 0.4859(2) 0.12567(10) 0.12678(8) 0.0624(5) Uani 1 1 d . . .
H14 H 0.4350 0.0940 0.1075 0.075 Uiso 1 1 calc R . .
C15 C 0.49234(18) 0.18463(10) 0.10416(8) 0.0578(5) Uani 1 1 d . . .
H15 H 0.4450 0.1933 0.0692 0.069 Uiso 1 1 calc R . .
C16 C 0.56679(16) 0.23225(8) 0.13121(7) 0.0487(4) Uani 1 1 d . . .
C161 C 0.56807(19) 0.29671(10) 0.10429(8) 0.0592(5) Uani 1 1 d . . .
H161 H 0.6365 0.3221 0.1258 0.071 Uiso 1 1 calc R . .
C162 C 0.5975(2) 0.29262(13) 0.04458(9) 0.0752(6) Uani 1 1 d . . .
H16A H 0.6759 0.2688 0.0435 0.113 Uiso 1 1 calc R . .
H16B H 0.6077 0.3351 0.0302 0.113 Uiso 1 1 calc R . .
H16C H 0.5277 0.2713 0.0217 0.113 Uiso 1 1 calc R . .
C163 C 0.4420(2) 0.33109(11) 0.10680(10) 0.0720(6) Uani 1 1 d . . .
H16D H 0.3728 0.3065 0.0869 0.108 Uiso 1 1 calc R . .
H16E H 0.4452 0.3726 0.0895 0.108 Uiso 1 1 calc R . .
H16F H 0.4277 0.3361 0.1456 0.108 Uiso 1 1 calc R . .
C1 C 0.65926(15) 0.31228(8) 0.23298(7) 0.0444(4) Uani 1 1 d . . .
H1 H 0.5694 0.3142 0.2281 0.053 Uiso 1 1 calc R . .
C2 C 0.72909(15) 0.36102(8) 0.26231(7) 0.0444(4) Uani 1 1 d . . .
C21 C 0.69057(16) 0.41497(9) 0.28849(8) 0.0549(4) Uani 1 1 d . . .
H21 H 0.6061 0.4288 0.2895 0.066 Uiso 1 1 calc R . .
N2 N 0.85876(12) 0.35654(6) 0.26918(6) 0.0417(3) Uani 1 1 d . . .
C3 C 0.90186(15) 0.40735(7) 0.30007(7) 0.0442(4) Uani 1 1 d . . .
C31 C 0.79985(17) 0.44422(9) 0.31269(8) 0.0541(4) Uani 1 1 d . . .
H31 H 0.8049 0.4820 0.3338 0.065 Uiso 1 1 calc R . .
C4 C 1.03566(16) 0.41681(8) 0.31695(7) 0.0465(4) Uani 1 1 d . . .
H4 H 1.0942 0.3861 0.3076 0.056 Uiso 1 1 calc R . .
N4 N 1.07654(13) 0.46540(7) 0.34413(7) 0.0520(4) Uani 1 1 d . . .
C41 C 1.20934(16) 0.47087(8) 0.36126(8) 0.0522(4) Uani 1 1 d . . .
C42 C 1.29126(18) 0.49031(9) 0.32391(9) 0.0589(5) Uani 1 1 d . . .
C421 C 1.2454(2) 0.50604(13) 0.26400(11) 0.0781(6) Uani 1 1 d . . .
H421 H 1.1508 0.5039 0.2594 0.094 Uiso 1 1 calc R . .
C422 C 1.2916(3) 0.4561(2) 0.22553(13) 0.1202(12) Uani 1 1 d . . .
H42A H 1.2580 0.4656 0.1870 0.180 Uiso 1 1 calc R . .
H42B H 1.2619 0.4145 0.2355 0.180 Uiso 1 1 calc R . .
H42C H 1.3843 0.4563 0.2295 0.180 Uiso 1 1 calc R . .
C423 C 1.2814(4) 0.57260(19) 0.24875(18) 0.1372(15) Uani 1 1 d . . .
H42D H 1.2510 0.6026 0.2746 0.206 Uiso 1 1 calc R . .
H42E H 1.2428 0.5822 0.2110 0.206 Uiso 1 1 calc R . .
H42F H 1.3737 0.5758 0.2508 0.206 Uiso 1 1 calc R . .
C43 C 1.42013(19) 0.49418(10) 0.34370(11) 0.0688(6) Uani 1 1 d . . .
H43 H 1.4780 0.5072 0.3193 0.083 Uiso 1 1 calc R . .
C44 C 1.4649(2) 0.47975(12) 0.39741(12) 0.0792(7) Uani 1 1 d . . .
H44 H 1.5533 0.4807 0.4094 0.095 Uiso 1 1 calc R . .
C45 C 1.3817(2) 0.46380(12) 0.43424(11) 0.0779(7) Uani 1 1 d . . .
H45 H 1.4135 0.4551 0.4717 0.093 Uiso 1 1 calc R . .
C46 C 1.25218(19) 0.46031(10) 0.41740(9) 0.0628(5) Uani 1 1 d . . .
C461 C 1.1596(2) 0.44311(13) 0.45769(10) 0.0774(6) Uani 1 1 d . . .
H461 H 1.0733 0.4555 0.4399 0.093 Uiso 1 1 calc R . .
C462 C 1.1586(3) 0.37166(15) 0.46559(14) 0.1118(11) Uani 1 1 d . . .
H46A H 1.1342 0.3512 0.4297 0.168 Uiso 1 1 calc R . .
H46B H 1.0977 0.3606 0.4910 0.168 Uiso 1 1 calc R . .
H46C H 1.2433 0.3574 0.4811 0.168 Uiso 1 1 calc R . .
C463 C 1.1840(3) 0.47837(17) 0.51246(12) 0.1063(10) Uani 1 1 d . . .
H46D H 1.2666 0.4661 0.5319 0.159 Uiso 1 1 calc R . .
H46E H 1.1177 0.4679 0.5354 0.159 Uiso 1 1 calc R . .
H46F H 1.1832 0.5238 0.5053 0.159 Uiso 1 1 calc R . .
N5 N 1.02013(13) 0.29022(7) 0.16458(6) 0.0504(3) Uani 1 1 d . . .
C51 C 0.98546(16) 0.29984(9) 0.10610(8) 0.0504(4) Uani 1 1 d . . .
C52 C 0.95946(16) 0.36097(9) 0.08558(8) 0.0505(4) Uani 1 1 d . . .
C521 C 0.96655(18) 0.41757(9) 0.12370(9) 0.0585(5) Uani 1 1 d . . .
H521 H 1.0164 0.4051 0.1596 0.070 Uiso 1 1 calc R . .
C522 C 1.0331(3) 0.47391(13) 0.10102(13) 0.0987(9) Uani 1 1 d . . .
H52A H 1.1166 0.4609 0.0923 0.148 Uiso 1 1 calc R . .
H52B H 1.0431 0.5074 0.1289 0.148 Uiso 1 1 calc R . .
H52C H 0.9823 0.4895 0.0674 0.148 Uiso 1 1 calc R . .
C523 C 0.8350(2) 0.43629(12) 0.13554(12) 0.0786(7) Uani 1 1 d . . .
H52D H 0.7842 0.4493 0.1010 0.118 Uiso 1 1 calc R . .
H52E H 0.8415 0.4713 0.1619 0.118 Uiso 1 1 calc R . .
H52F H 0.7945 0.4003 0.1514 0.118 Uiso 1 1 calc R . .
C53 C 0.92371(17) 0.36748(10) 0.02895(8) 0.0590(5) Uani 1 1 d . . .
H53 H 0.9061 0.4083 0.0139 0.071 Uiso 1 1 calc R . .
C54 C 0.91325(18) 0.31617(12) -0.00593(9) 0.0654(5) Uani 1 1 d . . .
H54 H 0.8884 0.3217 -0.0445 0.079 Uiso 1 1 calc R . .
C55 C 0.9388(2) 0.25686(11) 0.01529(10) 0.0671(5) Uani 1 1 d . . .
H55 H 0.9312 0.2218 -0.0091 0.081 Uiso 1 1 calc R . .
C56 C 0.97534(19) 0.24701(10) 0.07121(9) 0.0598(5) Uani 1 1 d . A .
C561 C 1.0036(3) 0.18044(11) 0.09296(14) 0.0850(7) Uani 1 1 d . . .
H56A H 0.9692 0.1593 0.0575 0.102 Uiso 0.534(16) 1 calc PR A 1
H56B H 1.0159 0.1925 0.1330 0.102 Uiso 0.466(16) 1 d PR A 2
C62A C 0.9129(9) 0.1551(3) 0.1234(5) 0.076(2) Uani 0.534(16) 1 d P A 1
H62A H 0.9143 0.1091 0.1209 0.114 Uiso 0.534(16) 1 calc PR A 1
H62B H 0.8289 0.1707 0.1085 0.114 Uiso 0.534(16) 1 calc PR A 1
H62C H 0.9321 0.1678 0.1623 0.114 Uiso 0.534(16) 1 calc PR A 1
C63A C 1.1261(7) 0.1602(4) 0.0915(5) 0.081(2) Uani 0.534(16) 1 d P A 1
H63A H 1.1825 0.1813 0.1208 0.121 Uiso 0.534(16) 1 calc PR A 1
H63B H 1.1524 0.1703 0.0554 0.121 Uiso 0.534(16) 1 calc PR A 1
H63C H 1.1305 0.1146 0.0974 0.121 Uiso 0.534(16) 1 calc PR A 1
C62B C 0.8887(8) 0.1405(5) 0.0953(6) 0.084(3) Uani 0.466(16) 1 d P A 2
H62D H 0.8527 0.1288 0.0576 0.126 Uiso 0.466(16) 1 calc PR A 2
H62E H 0.8257 0.1642 0.1129 0.126 Uiso 0.466(16) 1 calc PR A 2
H62F H 0.9122 0.1024 0.1168 0.126 Uiso 0.466(16) 1 calc PR A 2
C63B C 1.0992(13) 0.1432(5) 0.0639(7) 0.101(4) Uani 0.466(16) 1 d P A 2
H63D H 1.1760 0.1684 0.0631 0.152 Uiso 0.466(16) 1 calc PR A 2
H63E H 1.0621 0.1334 0.0260 0.152 Uiso 0.466(16) 1 calc PR A 2
H63F H 1.1207 0.1040 0.0842 0.152 Uiso 0.466(16) 1 calc PR A 2
C5 C 1.13913(18) 0.28557(11) 0.18316(9) 0.0636(5) Uani 1 1 d . . .
H5 H 1.2014 0.2934 0.1593 0.076 Uiso 1 1 calc R . .
C6 C 1.17641(18) 0.26881(11) 0.23927(9) 0.0645(6) Uani 1 1 d . . .
C61 C 1.2934(2) 0.26524(17) 0.27189(12) 0.1047(11) Uani 1 1 d . . .
H61 H 1.3737 0.2738 0.2605 0.126 Uiso 1 1 calc R . .
N6 N 1.08244(12) 0.25245(7) 0.27015(6) 0.0464(3) Uani 1 1 d . . .
C7 C 1.13963(16) 0.23893(10) 0.32183(8) 0.0543(4) Uani 1 1 d . . .
C71 C 1.27000(19) 0.24696(15) 0.32377(11) 0.0903(9) Uani 1 1 d . . .
H71 H 1.3314 0.2409 0.3552 0.108 Uiso 1 1 calc R . .
C8 C 1.06969(16) 0.21627(8) 0.36483(7) 0.0478(4) Uani 1 1 d . . .
H8 H 1.1125 0.2107 0.4012 0.057 Uiso 1 1 calc R . .
N8 N 0.95266(12) 0.20357(7) 0.35548(6) 0.0432(3) Uani 1 1 d . . .
C81 C 0.89157(14) 0.17541(8) 0.39795(6) 0.0435(4) Uani 1 1 d . . .
C82 C 0.92364(16) 0.11429(9) 0.41736(7) 0.0478(4) Uani 1 1 d . . .
C821 C 1.02695(17) 0.07492(9) 0.39616(8) 0.0519(4) Uani 1 1 d . . .
H821 H 1.0497 0.0954 0.3618 0.062 Uiso 1 1 calc R . .
C822 C 0.9831(2) 0.00770(10) 0.38125(11) 0.0740(6) Uani 1 1 d . . .
H82A H 0.9636 -0.0140 0.4147 0.111 Uiso 1 1 calc R . .
H82B H 1.0504 -0.0149 0.3656 0.111 Uiso 1 1 calc R . .
H82C H 0.9071 0.0091 0.3539 0.111 Uiso 1 1 calc R . .
C823 C 1.14663(19) 0.07264(11) 0.43843(9) 0.0662(5) Uani 1 1 d . . .
H82D H 1.1788 0.1154 0.4457 0.099 Uiso 1 1 calc R . .
H82E H 1.2113 0.0472 0.4236 0.099 Uiso 1 1 calc R . .
H82F H 1.1263 0.0538 0.4730 0.099 Uiso 1 1 calc R . .
C83 C 0.85496(18) 0.08873(10) 0.45719(8) 0.0587(5) Uani 1 1 d . . .
H83 H 0.8752 0.0477 0.4710 0.070 Uiso 1 1 calc R . .
C84 C 0.75852(19) 0.12155(11) 0.47697(9) 0.0659(5) Uani 1 1 d . . .
H84 H 0.7138 0.1034 0.5044 0.079 Uiso 1 1 calc R . .
C85 C 0.72718(18) 0.18083(11) 0.45681(8) 0.0615(5) Uani 1 1 d . . .
H85 H 0.6608 0.2032 0.4707 0.074 Uiso 1 1 calc R . .
C86 C 0.79063(16) 0.20865(9) 0.41648(7) 0.0500(4) Uani 1 1 d . . .
C861 C 0.75385(18) 0.27375(9) 0.39431(8) 0.0558(4) Uani 1 1 d . . .
H861 H 0.7912 0.2790 0.3589 0.067 Uiso 1 1 calc R . .
C862 C 0.6108(2) 0.28153(13) 0.38070(12) 0.0860(8) Uani 1 1 d . . .
H86A H 0.5768 0.2474 0.3561 0.129 Uiso 1 1 calc R . .
H86B H 0.5921 0.3221 0.3623 0.129 Uiso 1 1 calc R . .
H86C H 0.5716 0.2801 0.4150 0.129 Uiso 1 1 calc R . .
C863 C 0.8104(3) 0.32418(13) 0.43360(12) 0.1021(9) Uani 1 1 d . . .
H86D H 0.7769 0.3200 0.4691 0.153 Uiso 1 1 calc R . .
H86E H 0.7883 0.3657 0.4177 0.153 Uiso 1 1 calc R . .
H86F H 0.9027 0.3196 0.4394 0.153 Uiso 1 1 calc R . .
Fe1 Fe 0.91150(2) 0.276461(11) 0.231547(10) 0.04172(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 N1 C11 117.43(13) . . ?
C1 N1 Fe1 108.52(10) . . ?
C11 N1 Fe1 134.06(11) . . ?
C12 C11 C16 121.57(15) . . ?
C12 C11 N1 118.38(14) . . ?
C16 C11 N1 120.04(15) . . ?
C13 C12 C11 118.03(16) . . ?
C13 C12 C121 120.11(16) . . ?
C11 C12 C121 121.86(15) . . ?
C122 C121 C12 110.10(19) . . ?
C122 C121 C123 111.4(2) . . ?
C12 C121 C123 111.93(17) . . ?
C14 C13 C12 121.47(18) . . ?
C15 C14 C13 119.65(17) . . ?
C14 C15 C16 121.74(17) . . ?
C15 C16 C11 117.52(16) . . ?
C15 C16 C161 119.03(16) . . ?
C11 C16 C161 123.44(15) . . ?
C16 C161 C162 111.91(18) . . ?
C16 C161 C163 110.84(16) . . ?
C162 C161 C163 110.53(17) . . ?
N1 C1 C2 121.50(14) . . ?
N2 C2 C21 110.50(14) . . ?
N2 C2 C1 117.84(14) . . ?
C21 C2 C1 131.64(15) . . ?
C31 C21 C2 106.42(15) . . ?
C3 N2 C2 105.99(13) . . ?
C3 N2 Fe1 144.56(11) . . ?
C2 N2 Fe1 109.42(10) . . ?
N2 C3 C31 110.31(14) . . ?
N2 C3 C4 121.20(15) . . ?
C31 C3 C4 128.46(15) . . ?
C21 C31 C3 106.77(16) . . ?
N4 C4 C3 121.35(16) . . ?
C4 N4 C41 118.60(15) . . ?
C42 C41 C46 121.81(17) . . ?
C42 C41 N4 120.70(17) . . ?
C46 C41 N4 117.34(18) . . ?
C43 C42 C41 117.3(2) . . ?
C43 C42 C421 120.1(2) . . ?
C41 C42 C421 122.58(17) . . ?
C42 C421 C423 112.2(2) . . ?
C42 C421 C422 110.2(2) . . ?
C423 C421 C422 112.5(3) . . ?
C44 C43 C42 121.6(2) . . ?
C43 C44 C45 120.1(2) . . ?
C44 C45 C46 121.1(2) . . ?
C45 C46 C41 117.8(2) . . ?
C45 C46 C461 121.5(2) . . ?
C41 C46 C461 120.61(17) . . ?
C46 C461 C463 113.2(2) . . ?
C46 C461 C462 109.6(2) . . ?
C463 C461 C462 112.4(2) . . ?
C5 N5 C51 118.25(15) . . ?
C5 N5 Fe1 108.94(13) . . ?
C51 N5 Fe1 132.73(11) . . ?
C56 C51 C52 121.84(18) . . ?
C56 C51 N5 118.37(17) . . ?
C52 C51 N5 119.77(17) . . ?
C53 C52 C51 117.44(18) . . ?
C53 C52 C521 120.95(17) . . ?
C51 C52 C521 121.59(17) . . ?
C52 C521 C523 110.40(17) . . ?
C52 C521 C522 112.95(19) . . ?
C523 C521 C522 110.2(2) . . ?
C54 C53 C52 121.5(2) . . ?
C55 C54 C53 119.8(2) . . ?
C54 C55 C56 121.7(2) . . ?
C55 C56 C51 117.7(2) . . ?
C55 C56 C561 120.0(2) . . ?
C51 C56 C561 122.3(2) . . ?
C63A C561 C62A 127.8(6) . . ?
C63A C561 C62B 127.3(6) . . ?
C62A C561 C62B 30.5(3) . . ?
C63A C561 C56 115.2(4) . . ?
C62A C561 C56 114.9(3) . . ?
C62B C561 C56 114.3(4) . . ?
C63A C561 C63B 30.7(5) . . ?
C62A C561 C63B 126.2(6) . . ?
C62B C561 C63B 108.7(10) . . ?
C56 C561 C63B 115.6(5) . . ?
N5 C5 C6 119.83(17) . . ?
N6 C6 C61 109.67(18) . . ?
N6 C6 C5 117.19(17) . . ?
C61 C6 C5 133.14(19) . . ?
C71 C61 C6 106.62(18) . . ?
C7 N6 C6 106.79(14) . . ?
C7 N6 Fe1 139.64(12) . . ?
C6 N6 Fe1 111.18(12) . . ?
N6 C7 C71 109.49(17) . . ?
N6 C7 C8 122.06(15) . . ?
C71 C7 C8 128.35(18) . . ?
C61 C71 C7 107.43(19) . . ?
N8 C8 C7 121.84(16) . . ?
C8 N8 C81 119.31(14) . . ?
C86 C81 C82 121.18(15) . . ?
C86 C81 N8 117.41(15) . . ?
C82 C81 N8 121.19(15) . . ?
C83 C82 C81 117.71(17) . . ?
C83 C82 C821 119.09(17) . . ?
C81 C82 C821 123.19(15) . . ?
C82 C821 C822 112.35(16) . . ?
C82 C821 C823 111.38(16) . . ?
C822 C821 C823 109.39(17) . . ?
C84 C83 C82 121.68(19) . . ?
C85 C84 C83 119.74(18) . . ?
C84 C85 C86 121.47(19) . . ?
C85 C86 C81 118.14(18) . . ?
C85 C86 C861 120.74(17) . . ?
C81 C86 C861 121.11(16) . . ?
C863 C861 C86 110.95(18) . . ?
C863 C861 C862 111.6(2) . . ?
C86 C861 C862 112.41(17) . . ?
N6 Fe1 N2 106.65(6) . . ?
N6 Fe1 N1 153.35(6) . . ?
N2 Fe1 N1 82.72(5) . . ?
N6 Fe1 N5 81.06(6) . . ?
N2 Fe1 N5 115.74(6) . . ?
N1 Fe1 N5 117.96(6) . . ?
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
N1 C1 1.300(2) . ?
N1 C11 1.447(2) . ?
N1 Fe1 2.0972(13) . ?
C11 C12 1.401(2) . ?
C11 C16 1.404(2) . ?
C12 C13 1.392(2) . ?
C12 C121 1.520(2) . ?
C121 C122 1.518(3) . ?
C121 C123 1.524(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.374(3) . ?
C15 C16 1.398(2) . ?
C16 C161 1.519(3) . ?
C161 C162 1.527(3) . ?
C161 C163 1.536(3) . ?
C1 C2 1.414(2) . ?
C2 N2 1.373(2) . ?
C2 C21 1.398(2) . ?
C21 C31 1.383(3) . ?
N2 C3 1.361(2) . ?
N2 Fe1 2.0444(13) . ?
C3 C31 1.405(2) . ?
C3 C4 1.446(2) . ?
C4 N4 1.273(2) . ?
N4 C41 1.427(2) . ?
C41 C42 1.400(3) . ?
C41 C46 1.402(3) . ?
C42 C43 1.398(3) . ?
C42 C421 1.515(3) . ?
C421 C423 1.524(4) . ?
C421 C422 1.536(4) . ?
C43 C44 1.368(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.390(3) . ?
C46 C461 1.520(3) . ?
C461 C463 1.522(4) . ?
C461 C462 1.530(4) . ?
N5 C5 1.294(2) . ?
N5 C51 1.439(2) . ?
N5 Fe1 2.1347(14) . ?
C51 C56 1.403(3) . ?
C51 C52 1.406(3) . ?
C52 C53 1.389(3) . ?
C52 C521 1.515(3) . ?
C521 C523 1.518(3) . ?
C521 C522 1.529(3) . ?
C53 C54 1.377(3) . ?
C54 C55 1.376(3) . ?
C55 C56 1.383(3) . ?
C56 C561 1.527(3) . ?
C561 C63A 1.378(8) . ?
C561 C62A 1.398(7) . ?
C561 C62B 1.496(9) . ?
C561 C63B 1.530(9) . ?
C5 C6 1.418(3) . ?
C6 N6 1.370(2) . ?
C6 C61 1.392(3) . ?
C61 C71 1.373(3) . ?
N6 C7 1.357(2) . ?
N6 Fe1 2.0057(14) . ?
C7 C71 1.394(3) . ?
C7 C8 1.442(2) . ?
C8 N8 1.267(2) . ?
N8 C81 1.421(2) . ?
C81 C86 1.407(2) . ?
C81 C82 1.409(2) . ?
C82 C83 1.396(2) . ?
C82 C821 1.523(3) . ?
C821 C822 1.532(3) . ?
C821 C823 1.534(3) . ?
C83 C84 1.378(3) . ?
C84 C85 1.377(3) . ?
C85 C86 1.392(3) . ?
C86 C861 1.518(3) . ?
C861 C863 1.510(3) . ?
C861 C862 1.527(3) . ?
