#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/59/4315967.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_4315967
loop_
_publ_author_name
'Mark Irwin'
'Rhiannon K. Jenkins'
'Mark S. Denning'
'Tobias Krämer'
'Fernande Grandjean'
'Gary J. Long'
'Radovan Herchel'
'John E. McGrady'
'Jose M. Goicoechea'
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       jose.goicoechea@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 275961'
_publ_section_title
;
 Experimental and Computational Study of the Structural and Electronic
 Properties of FeII(2,2'-bipyridine)(mes)2 and
 [FeII(2,2'-bipyridine)(mes)2]-, a Complex Containing a 2,2'-Bipyridyl
 Radical Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6160
_journal_page_last               6171
_journal_paper_doi               10.1021/ic100817s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H30 Fe N2, C18 H36 K N2 O6'
_chemical_formula_sum            'C46 H66 Fe K N4 O6'
_chemical_formula_weight         865.98
_chemical_name_systematic
; 
[K(2,2,2-crypt)][Fe(2,2'bipy)(C9H11)2]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.96440(10)
_cell_length_b                   14.59890(10)
_cell_length_c                   22.6777(2)
_cell_measurement_reflns_used    83546
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     4623.19(6)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '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  0.053
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10530
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.8964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple-black
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0300
_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)+(0.0339P)²+0.9985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                9499
_reflns_number_total             10530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100817s_si_003_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_contact_author_fax' replaced with
'_publ_contact_author_fax' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_atom_site_symetry_multiplicity' replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4315967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.026038(16) 0.485097(15) 0.071039(10) 0.02446(6) Uani 1 1 d . . .
N1 N 0.07317(12) 0.61266(10) 0.04094(6) 0.0329(3) Uani 1 1 d . . .
N2 N 0.14969(10) 0.45258(10) 0.02402(6) 0.0279(3) Uani 1 1 d . . .
C1 C 0.02565(19) 0.69329(12) 0.04457(8) 0.0435(5) Uani 1 1 d . . .
H1 H -0.0355 0.6932 0.0630 0.052 Uiso 1 1 calc R . .
C2 C 0.0597(2) 0.77509(14) 0.02352(10) 0.0575(7) Uani 1 1 d . . .
H2 H 0.0229 0.8295 0.0270 0.069 Uiso 1 1 calc R . .
C3 C 0.1501(2) 0.77636(15) -0.00317(10) 0.0599(7) Uani 1 1 d . . .
H3 H 0.1764 0.8322 -0.0173 0.072 Uiso 1 1 calc R . .
C4 C 0.19958(18) 0.69718(14) -0.00856(9) 0.0478(5) Uani 1 1 d . . .
H4 H 0.2611 0.6977 -0.0265 0.057 Uiso 1 1 calc R . .
C5 C 0.16074(14) 0.61329(13) 0.01225(8) 0.0331(4) Uani 1 1 d . . .
C6 C 0.20351(12) 0.52610(13) 0.00413(7) 0.0300(4) Uani 1 1 d . . .
C7 C 0.29189(13) 0.51145(15) -0.02507(8) 0.0385(4) Uani 1 1 d . . .
H7 H 0.3290 0.5625 -0.0374 0.046 Uiso 1 1 calc R . .
C8 C 0.32427(13) 0.42475(16) -0.03569(9) 0.0412(5) Uani 1 1 d . . .
H8 H 0.3830 0.4151 -0.0559 0.049 Uiso 1 1 calc R . .
C9 C 0.26935(13) 0.35034(15) -0.01635(9) 0.0379(4) Uani 1 1 d . . .
H9 H 0.2895 0.2892 -0.0236 0.045 Uiso 1 1 calc R . .
C10 C 0.18567(13) 0.36789(13) 0.01324(8) 0.0328(4) Uani 1 1 d . . .
H10 H 0.1502 0.3168 0.0273 0.039 Uiso 1 1 calc R . .
C11 C -0.11394(12) 0.46103(10) 0.04055(7) 0.0249(3) Uani 1 1 d . . .
C12 C -0.13939(12) 0.39905(11) -0.00477(7) 0.0252(3) Uani 1 1 d . . .
C13 C -0.23440(12) 0.38552(12) -0.02211(8) 0.0290(4) Uani 1 1 d . . .
H13 H -0.2480 0.3432 -0.0528 0.035 Uiso 1 1 calc R . .
C14 C -0.30954(12) 0.43247(12) 0.00440(8) 0.0304(4) Uani 1 1 d . . .
C15 C -0.28684(12) 0.49152(12) 0.05010(7) 0.0303(4) Uani 1 1 d . . .
H15 H -0.3368 0.5235 0.0697 0.036 Uiso 1 1 calc R . .
C16 C -0.19218(12) 0.50525(11) 0.06819(7) 0.0276(3) Uani 1 1 d . . .
C17 C -0.06331(12) 0.34355(13) -0.03573(8) 0.0324(4) Uani 1 1 d . . .
H17A H -0.0003 0.3594 -0.0197 0.049 Uiso 0.50 1 calc PR . .
H17B H -0.0647 0.3571 -0.0780 0.049 Uiso 0.50 1 calc PR . .
H17C H -0.0756 0.2782 -0.0295 0.049 Uiso 0.50 1 calc PR . .
H17D H -0.0934 0.3037 -0.0652 0.049 Uiso 0.50 1 calc PR . .
H17E H -0.0290 0.3060 -0.0068 0.049 Uiso 0.50 1 calc PR . .
H17F H -0.0181 0.3849 -0.0553 0.049 Uiso 0.50 1 calc PR . .
C18 C -0.41161(14) 0.42052(15) -0.01678(10) 0.0430(5) Uani 1 1 d . . .
H18A H -0.4130 0.3761 -0.0492 0.065 Uiso 0.50 1 calc PR . .
H18B H -0.4364 0.4795 -0.0306 0.065 Uiso 0.50 1 calc PR . .
H18C H -0.4514 0.3982 0.0158 0.065 Uiso 0.50 1 calc PR . .
H18D H -0.4542 0.4597 0.0065 0.065 Uiso 0.50 1 calc PR . .
H18E H -0.4308 0.3564 -0.0121 0.065 Uiso 0.50 1 calc PR . .
H18F H -0.4158 0.4377 -0.0585 0.065 Uiso 0.50 1 calc PR . .
C19 C -0.17644(15) 0.57084(15) 0.11928(9) 0.0406(4) Uani 1 1 d . . .
H19A H -0.1079 0.5748 0.1281 0.061 Uiso 0.50 1 calc PR . .
H19B H -0.2107 0.5484 0.1541 0.061 Uiso 0.50 1 calc PR . .
H19C H -0.2006 0.6317 0.1086 0.061 Uiso 0.50 1 calc PR . .
H19D H -0.2383 0.5951 0.1325 0.061 Uiso 0.50 1 calc PR . .
H19E H -0.1354 0.6215 0.1064 0.061 Uiso 0.50 1 calc PR . .
H19F H -0.1455 0.5382 0.1519 0.061 Uiso 0.50 1 calc PR . .
C21 C 0.04684(11) 0.44783(11) 0.15932(7) 0.0249(3) Uani 1 1 d . . .
C22 C 0.07028(11) 0.51022(12) 0.20474(7) 0.0268(3) Uani 1 1 d . . .
C23 C 0.08356(11) 0.48171(14) 0.26314(7) 0.0305(3) Uani 1 1 d . . .
H23 H 0.0984 0.5259 0.2925 0.037 Uiso 1 1 calc R . .
C24 C 0.07553(12) 0.39029(14) 0.27905(8) 0.0325(4) Uani 1 1 d . . .
C25 C 0.05069(12) 0.32832(13) 0.23544(8) 0.0315(4) Uani 1 1 d . . .
H25 H 0.0434 0.2655 0.2455 0.038 Uiso 1 1 calc R . .
C26 C 0.03605(12) 0.35558(11) 0.17717(7) 0.0273(3) Uani 1 1 d . . .
C27 C 0.08249(16) 0.61081(13) 0.19119(9) 0.0389(4) Uani 1 1 d . . .
H27A H 0.0711 0.6214 0.1491 0.058 Uiso 0.50 1 calc PR . .
H27B H 0.1478 0.6299 0.2013 0.058 Uiso 0.50 1 calc PR . .
H27C H 0.0365 0.6465 0.2144 0.058 Uiso 0.50 1 calc PR . .
H27D H 0.0991 0.6437 0.2274 0.058 Uiso 0.50 1 calc PR . .
H27E H 0.0225 0.6353 0.1752 0.058 Uiso 0.50 1 calc PR . .
H27F H 0.1338 0.6187 0.1621 0.058 Uiso 0.50 1 calc PR . .
C28 C 0.09117(18) 0.35979(18) 0.34201(9) 0.0524(6) Uani 1 1 d . . .
H28A H 0.1083 0.4128 0.3663 0.079 Uiso 0.50 1 calc PR . .
H28B H 0.1431 0.3147 0.3433 0.079 Uiso 0.50 1 calc PR . .
H28C H 0.0322 0.3320 0.3572 0.079 Uiso 0.50 1 calc PR . .
H28D H 0.0808 0.2936 0.3449 0.079 Uiso 0.50 1 calc PR . .
H28E H 0.0460 0.3917 0.3679 0.079 Uiso 0.50 1 calc PR . .
H28F H 0.1568 0.3744 0.3540 0.079 Uiso 0.50 1 calc PR . .
C29 C 0.00772(15) 0.28311(12) 0.13242(8) 0.0375(4) Uani 1 1 d . . .
H29A H -0.0002 0.3117 0.0936 0.056 Uiso 0.50 1 calc PR . .
H29B H -0.0527 0.2546 0.1445 0.056 Uiso 0.50 1 calc PR . .
H29C H 0.0579 0.2363 0.1303 0.056 Uiso 0.50 1 calc PR . .
H29D H 0.0035 0.2234 0.1520 0.056 Uiso 0.50 1 calc PR . .
H29E H 0.0560 0.2804 0.1011 0.056 Uiso 0.50 1 calc PR . .
H29F H -0.0546 0.2988 0.1153 0.056 Uiso 0.50 1 calc PR . .
K1 K 0.91174(2) 0.52297(2) 0.748848(15) 0.02501(7) Uani 1 1 d . . .
N11 N 1.09394(10) 0.47339(11) 0.68433(6) 0.0324(3) Uani 1 1 d . . .
N12 N 0.73194(10) 0.57060(10) 0.81339(6) 0.0264(3) Uani 1 1 d . . .
O11 O 0.96100(9) 0.61540(8) 0.64314(5) 0.0314(3) Uani 1 1 d . . .
O12 O 0.80698(8) 0.68065(8) 0.71318(5) 0.0297(3) Uani 1 1 d . . .
O13 O 1.08851(8) 0.53429(9) 0.80885(5) 0.0348(3) Uani 1 1 d . . .
O14 O 0.91594(9) 0.55655(10) 0.86962(5) 0.0363(3) Uani 1 1 d . . .
O15 O 0.94794(9) 0.33803(9) 0.71545(7) 0.0410(3) Uani 1 1 d . . .
O16 O 0.76708(9) 0.38966(8) 0.75950(5) 0.0321(3) Uani 1 1 d . . .
C101 C 1.09248(12) 0.51438(14) 0.62506(7) 0.0347(4) Uani 1 1 d . . .
H10A H 1.0507 0.4769 0.5994 0.042 Uiso 1 1 calc R . .
H10B H 1.1580 0.5121 0.6085 0.042 Uiso 1 1 calc R . .
C102 C 1.05798(12) 0.61158(14) 0.62355(8) 0.0353(4) Uani 1 1 d . . .
H10C H 1.0986 0.6500 0.6494 0.042 Uiso 1 1 calc R . .
H10D H 1.0626 0.6358 0.5829 0.042 Uiso 1 1 calc R . .
C103 C 0.92136(14) 0.70494(12) 0.63681(8) 0.0355(4) Uani 1 1 d . . .
H10E H 0.9295 0.7263 0.5957 0.043 Uiso 1 1 calc R . .
H10F H 0.9552 0.7482 0.6632 0.043 Uiso 1 1 calc R . .
C104 C 0.81722(13) 0.70239(13) 0.65216(8) 0.0313(4) Uani 1 1 d . . .
H10G H 0.7876 0.7627 0.6439 0.038 Uiso 1 1 calc R . .
H10H H 0.7843 0.6556 0.6279 0.038 Uiso 1 1 calc R . .
C105 C 0.70886(12) 0.67894(13) 0.72950(8) 0.0319(4) Uani 1 1 d . . .
H10I H 0.6754 0.6294 0.7079 0.038 Uiso 1 1 calc R . .
H10J H 0.6782 0.7379 0.7192 0.038 Uiso 1 1 calc R . .
C106 C 0.70139(13) 0.66268(12) 0.79536(8) 0.0310(4) Uani 1 1 d . . .
H10K H 0.7413 0.7086 0.8161 0.037 Uiso 1 1 calc R . .
H10L H 0.6341 0.6721 0.8078 0.037 Uiso 1 1 calc R . .
C107 C 1.17395(12) 0.51234(19) 0.71829(8) 0.0464(5) Uani 1 1 d . . .
H10M H 1.1742 0.5797 0.7130 0.056 Uiso 1 1 calc R . .
H10N H 1.2349 0.4883 0.7023 0.056 Uiso 1 1 calc R . .
C108 C 1.16915(13) 0.4908(2) 0.78354(9) 0.0563(7) Uani 1 1 d . . .
H10O H 1.1645 0.4238 0.7893 0.068 Uiso 1 1 calc R . .
H10P H 1.2282 0.5126 0.8032 0.068 Uiso 1 1 calc R . .
C109 C 1.07784(13) 0.50764(16) 0.86916(7) 0.0393(4) Uani 1 1 d . . .
H10Q H 1.1401 0.5131 0.8897 0.047 Uiso 1 1 calc R . .
H10R H 1.0571 0.4429 0.8713 0.047 Uiso 1 1 calc R . .
C110 C 1.00579(13) 0.56701(15) 0.89856(8) 0.0376(4) Uani 1 1 d . . .
H11A H 0.9997 0.5495 0.9406 0.045 Uiso 1 1 calc R . .
H11B H 1.0265 0.6318 0.8967 0.045 Uiso 1 1 calc R . .
C111 C 0.84181(13) 0.60784(14) 0.89736(8) 0.0346(4) Uani 1 1 d . . .
H11C H 0.8466 0.6732 0.8860 0.042 Uiso 1 1 calc R . .
H11D H 0.8478 0.6034 0.9408 0.042 Uiso 1 1 calc R . .
C112 C 0.74714(12) 0.56927(13) 0.87779(8) 0.0312(4) Uani 1 1 d . . .
H11E H 0.7422 0.5052 0.8918 0.037 Uiso 1 1 calc R . .
H11F H 0.6952 0.6047 0.8968 0.037 Uiso 1 1 calc R . .
C113 C 1.10409(16) 0.37390(15) 0.67934(12) 0.0521(6) Uani 1 1 d . . .
H11G H 1.1314 0.3498 0.7165 0.062 Uiso 1 1 calc R . .
H11H H 1.1498 0.3599 0.6472 0.062 Uiso 1 1 calc R . .
C114 C 1.01122(18) 0.32574(15) 0.66704(12) 0.0587(6) Uani 1 1 d . . .
H11I H 0.9819 0.3509 0.6308 0.070 Uiso 1 1 calc R . .
H11J H 1.0231 0.2596 0.6608 0.070 Uiso 1 1 calc R . .
C115 C 0.86547(15) 0.28130(13) 0.71049(11) 0.0463(5) Uani 1 1 d . . .
H11K H 0.8849 0.2161 0.7096 0.056 Uiso 1 1 calc R . .
H11L H 0.8312 0.2952 0.6733 0.056 Uiso 1 1 calc R . .
C116 C 0.80128(15) 0.29797(13) 0.76162(10) 0.0436(5) Uani 1 1 d . . .
H11M H 0.7466 0.2548 0.7604 0.052 Uiso 1 1 calc R . .
H11N H 0.8367 0.2877 0.7988 0.052 Uiso 1 1 calc R . .
C117 C 0.69311(14) 0.40512(14) 0.80125(10) 0.0401(5) Uani 1 1 d . . .
H11O H 0.7174 0.3926 0.8415 0.048 Uiso 1 1 calc R . .
H11P H 0.6391 0.3629 0.7934 0.048 Uiso 1 1 calc R . .
C118 C 0.65861(12) 0.50300(13) 0.79749(8) 0.0352(4) Uani 1 1 d . . .
H11Q H 0.6367 0.5153 0.7567 0.042 Uiso 1 1 calc R . .
H11R H 0.6029 0.5107 0.8240 0.042 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'
K K 0.2009 0.2494 '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 N1 77.00(6) . . ?
N2 Fe1 C21 108.35(6) . . ?
N1 Fe1 C21 119.99(6) . . ?
N2 Fe1 C11 124.32(6) . . ?
N1 Fe1 C11 109.53(6) . . ?
C21 Fe1 C11 113.56(6) . . ?
C1 N1 C5 117.09(16) . . ?
C1 N1 Fe1 126.91(14) . . ?
C5 N1 Fe1 115.94(12) . . ?
C10 N2 C6 116.51(15) . . ?
C10 N2 Fe1 127.34(12) . . ?
C6 N2 Fe1 116.07(12) . . ?
N1 C1 C2 124.5(2) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C6 115.26(15) . . ?
N1 C5 C4 119.93(19) . . ?
C6 C5 C4 124.77(19) . . ?
N2 C6 C7 120.51(18) . . ?
N2 C6 C5 115.13(15) . . ?
C7 C6 C5 124.26(17) . . ?
C8 C7 C6 120.72(18) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.85(17) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 118.36(19) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 125.02(18) . . ?
N2 C10 H10 117.5 . . ?
C9 C10 H10 117.5 . . ?
C12 C11 C16 114.80(15) . . ?
C12 C11 Fe1 125.39(12) . . ?
C16 C11 Fe1 119.72(12) . . ?
C13 C12 C11 122.22(15) . . ?
C13 C12 C17 117.48(15) . . ?
C11 C12 C17 120.30(15) . . ?
C14 C13 C12 121.68(16) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 117.25(16) . . ?
C15 C14 C18 121.64(16) . . ?
C13 C14 C18 121.10(17) . . ?
C14 C15 C16 121.67(15) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 122.31(15) . . ?
C15 C16 C19 116.79(15) . . ?
C11 C16 C19 120.90(15) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17D 109.5 . . ?
H17A C17 H17D 141.1 . . ?
H17B C17 H17D 56.3 . . ?
H17C C17 H17D 56.3 . . ?
C12 C17 H17E 109.5 . . ?
H17A C17 H17E 56.3 . . ?
H17B C17 H17E 141.1 . . ?
H17C C17 H17E 56.3 . . ?
H17D C17 H17E 109.5 . . ?
C12 C17 H17F 109.5 . . ?
H17A C17 H17F 56.3 . . ?
H17B C17 H17F 56.3 . . ?
H17C C17 H17F 141.1 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C18 H18D 109.5 . . ?
H18A C18 H18D 141.1 . . ?
H18B C18 H18D 56.3 . . ?
H18C C18 H18D 56.3 . . ?
C14 C18 H18E 109.5 . . ?
H18A C18 H18E 56.3 . . ?
H18B C18 H18E 141.1 . . ?
H18C C18 H18E 56.3 . . ?
H18D C18 H18E 109.5 . . ?
C14 C18 H18F 109.5 . . ?
H18A C18 H18F 56.3 . . ?
H18B C18 H18F 56.3 . . ?
H18C C18 H18F 141.1 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19D 109.5 . . ?
H19A C19 H19D 141.1 . . ?
H19B C19 H19D 56.3 . . ?
H19C C19 H19D 56.3 . . ?
C16 C19 H19E 109.5 . . ?
H19A C19 H19E 56.3 . . ?
H19B C19 H19E 141.1 . . ?
H19C C19 H19E 56.3 . . ?
H19D C19 H19E 109.5 . . ?
C16 C19 H19F 109.5 . . ?
H19A C19 H19F 56.3 . . ?
H19B C19 H19F 56.3 . . ?
H19C C19 H19F 141.1 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C22 C21 C26 115.45(15) . . ?
C22 C21 Fe1 124.14(12) . . ?
C26 C21 Fe1 120.40(12) . . ?
C23 C22 C21 121.89(16) . . ?
C23 C22 C27 117.80(15) . . ?
C21 C22 C27 120.31(15) . . ?
C24 C23 C22 121.41(16) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 117.60(16) . . ?
C25 C24 C28 121.22(18) . . ?
C23 C24 C28 121.17(18) . . ?
C24 C25 C26 121.78(17) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 121.82(16) . . ?
C25 C26 C29 118.19(15) . . ?
C21 C26 C29 119.99(15) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
C22 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
C22 C27 H27F 109.5 . . ?
H27A C27 H27F 56.3 . . ?
H27B C27 H27F 56.3 . . ?
H27C C27 H27F 141.1 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C28 H28D 109.5 . . ?
H28A C28 H28D 141.1 . . ?
H28B C28 H28D 56.3 . . ?
H28C C28 H28D 56.3 . . ?
C24 C28 H28E 109.5 . . ?
H28A C28 H28E 56.3 . . ?
H28B C28 H28E 141.1 . . ?
H28C C28 H28E 56.3 . . ?
H28D C28 H28E 109.5 . . ?
C24 C28 H28F 109.5 . . ?
H28A C28 H28F 56.3 . . ?
H28B C28 H28F 56.3 . . ?
H28C C28 H28F 141.1 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C29 H29D 109.5 . . ?
H29A C29 H29D 141.1 . . ?
H29B C29 H29D 56.3 . . ?
H29C C29 H29D 56.3 . . ?
C26 C29 H29E 109.5 . . ?
H29A C29 H29E 56.3 . . ?
H29B C29 H29E 141.1 . . ?
H29C C29 H29E 56.3 . . ?
H29D C29 H29E 109.5 . . ?
C26 C29 H29F 109.5 . . ?
H29A C29 H29F 56.3 . . ?
H29B C29 H29F 56.3 . . ?
H29C C29 H29F 141.1 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
O14 K1 O16 93.01(4) . . ?
O14 K1 O13 59.80(4) . . ?
O16 K1 O13 128.78(4) . . ?
O14 K1 O11 137.99(4) . . ?
O16 K1 O11 125.14(4) . . ?
O13 K1 O11 99.64(4) . . ?
O14 K1 O12 98.51(4) . . ?
O16 K1 O12 102.40(4) . . ?
O13 K1 O12 122.63(4) . . ?
O11 K1 O12 59.96(3) . . ?
O14 K1 O15 115.14(4) . . ?
O16 K1 O15 59.67(4) . . ?
O13 K1 O15 91.63(4) . . ?
O11 K1 O15 100.56(4) . . ?
O12 K1 O15 141.48(4) . . ?
O14 K1 N12 59.65(4) . . ?
O16 K1 N12 61.05(4) . . ?
O13 K1 N12 119.00(4) . . ?
O11 K1 N12 120.47(4) . . ?
O12 K1 N12 61.24(4) . . ?
O15 K1 N12 119.98(4) . . ?
O14 K1 N11 120.05(4) . . ?
O16 K1 N11 118.68(4) . . ?
O13 K1 N11 60.76(4) . . ?
O11 K1 N11 60.04(4) . . ?
O12 K1 N11 119.27(4) . . ?
O15 K1 N11 59.68(4) . . ?
N12 K1 N11 179.48(4) . . ?
C113 N11 C107 110.51(17) . . ?
C113 N11 C101 109.53(16) . . ?
C107 N11 C101 109.36(15) . . ?
C113 N11 K1 110.89(11) . . ?
C107 N11 K1 107.05(10) . . ?
C101 N11 K1 109.46(10) . . ?
C118 N12 C106 110.15(14) . . ?
C118 N12 C112 109.55(14) . . ?
C106 N12 C112 109.23(13) . . ?
C118 N12 K1 108.03(10) . . ?
C106 N12 K1 108.71(10) . . ?
C112 N12 K1 111.15(9) . . ?
C102 O11 C103 111.89(14) . . ?
C102 O11 K1 118.36(10) . . ?
C103 O11 K1 115.27(10) . . ?
C105 O12 C104 110.70(13) . . ?
C105 O12 K1 114.08(10) . . ?
C104 O12 K1 113.84(9) . . ?
C108 O13 C109 110.44(14) . . ?
C108 O13 K1 118.31(11) . . ?
C109 O13 K1 110.74(9) . . ?
C111 O14 C110 112.37(14) . . ?
C111 O14 K1 120.80(10) . . ?
C110 O14 K1 119.40(10) . . ?
C114 O15 C115 111.64(16) . . ?
C114 O15 K1 115.81(12) . . ?
C115 O15 K1 115.40(10) . . ?
C117 O16 C116 111.82(15) . . ?
C117 O16 K1 118.00(10) . . ?
C116 O16 K1 114.37(10) . . ?
N11 C101 C102 114.22(14) . . ?
N11 C101 H10A 108.7 . . ?
C102 C101 H10A 108.7 . . ?
N11 C101 H10B 108.7 . . ?
C102 C101 H10B 108.7 . . ?
H10A C101 H10B 107.6 . . ?
O11 C102 C101 109.58(15) . . ?
O11 C102 H10C 109.8 . . ?
C101 C102 H10C 109.8 . . ?
O11 C102 H10D 109.8 . . ?
C101 C102 H10D 109.8 . . ?
H10C C102 H10D 108.2 . . ?
O11 C103 C104 109.33(14) . . ?
O11 C103 H10E 109.8 . . ?
C104 C103 H10E 109.8 . . ?
O11 C103 H10F 109.8 . . ?
C104 C103 H10F 109.8 . . ?
H10E C103 H10F 108.3 . . ?
O12 C104 C103 109.18(14) . . ?
O12 C104 H10G 109.8 . . ?
C103 C104 H10G 109.8 . . ?
O12 C104 H10H 109.8 . . ?
C103 C104 H10H 109.8 . . ?
H10G C104 H10H 108.3 . . ?
O12 C105 C106 109.03(14) . . ?
O12 C105 H10I 109.9 . . ?
C106 C105 H10I 109.9 . . ?
O12 C105 H10J 109.9 . . ?
C106 C105 H10J 109.9 . . ?
H10I C105 H10J 108.3 . . ?
N12 C106 C105 113.43(14) . . ?
N12 C106 H10K 108.9 . . ?
C105 C106 H10K 108.9 . . ?
N12 C106 H10L 108.9 . . ?
C105 C106 H10L 108.9 . . ?
H10K C106 H10L 107.7 . . ?
N11 C107 C108 113.44(17) . . ?
N11 C107 H10M 108.9 . . ?
C108 C107 H10M 108.9 . . ?
N11 C107 H10N 108.9 . . ?
C108 C107 H10N 108.9 . . ?
H10M C107 H10N 107.7 . . ?
O13 C108 C107 109.82(17) . . ?
O13 C108 H10O 109.7 . . ?
C107 C108 H10O 109.7 . . ?
O13 C108 H10P 109.7 . . ?
C107 C108 H10P 109.7 . . ?
H10O C108 H10P 108.2 . . ?
O13 C109 C110 109.94(15) . . ?
O13 C109 H10Q 109.7 . . ?
C110 C109 H10Q 109.7 . . ?
O13 C109 H10R 109.7 . . ?
C110 C109 H10R 109.7 . . ?
H10Q C109 H10R 108.2 . . ?
O14 C110 C109 109.11(15) . . ?
O14 C110 H11A 109.9 . . ?
C109 C110 H11A 109.9 . . ?
O14 C110 H11B 109.9 . . ?
C109 C110 H11B 109.9 . . ?
H11A C110 H11B 108.3 . . ?
O14 C111 C112 108.17(15) . . ?
O14 C111 H11C 110.1 . . ?
C112 C111 H11C 110.1 . . ?
O14 C111 H11D 110.1 . . ?
C112 C111 H11D 110.1 . . ?
H11C C111 H11D 108.4 . . ?
N12 C112 C111 114.43(14) . . ?
N12 C112 H11E 108.7 . . ?
C111 C112 H11E 108.7 . . ?
N12 C112 H11F 108.7 . . ?
C111 C112 H11F 108.7 . . ?
H11E C112 H11F 107.6 . . ?
N11 C113 C114 113.29(17) . . ?
N11 C113 H11G 108.9 . . ?
C114 C113 H11G 108.9 . . ?
N11 C113 H11H 108.9 . . ?
C114 C113 H11H 108.9 . . ?
H11G C113 H11H 107.7 . . ?
O15 C114 C113 109.5(2) . . ?
O15 C114 H11I 109.8 . . ?
C113 C114 H11I 109.8 . . ?
O15 C114 H11J 109.8 . . ?
C113 C114 H11J 109.8 . . ?
H11I C114 H11J 108.2 . . ?
O15 C115 C116 109.35(17) . . ?
O15 C115 H11K 109.8 . . ?
C116 C115 H11K 109.8 . . ?
O15 C115 H11L 109.8 . . ?
C116 C115 H11L 109.8 . . ?
H11K C115 H11L 108.3 . . ?
O16 C116 C115 109.30(16) . . ?
O16 C116 H11M 109.8 . . ?
C115 C116 H11M 109.8 . . ?
O16 C116 H11N 109.8 . . ?
C115 C116 H11N 109.8 . . ?
H11M C116 H11N 108.3 . . ?
O16 C117 C118 110.18(15) . . ?
O16 C117 H11O 109.6 . . ?
C118 C117 H11O 109.6 . . ?
O16 C117 H11P 109.6 . . ?
C118 C117 H11P 109.6 . . ?
H11O C117 H11P 108.1 . . ?
N12 C118 C117 113.57(15) . . ?
N12 C118 H11Q 108.9 . . ?
C117 C118 H11Q 108.9 . . ?
N12 C118 H11R 108.9 . . ?
C117 C118 H11R 108.9 . . ?
H11Q C118 H11R 107.7 . . ?
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 2.0842(15) . ?
Fe1 N1 2.0897(15) . ?
Fe1 C21 2.0949(16) . ?
Fe1 C11 2.1029(17) . ?
N1 C1 1.354(3) . ?
N1 C5 1.385(2) . ?
N2 C10 1.357(2) . ?
N2 C6 1.386(2) . ?
C1 C2 1.371(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.352(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(3) . ?
C6 C7 1.417(3) . ?
C7 C8 1.365(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.415(2) . ?
C11 C16 1.415(2) . ?
C12 C13 1.398(2) . ?
C12 C17 1.509(2) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 C18 1.514(3) . ?
C15 C16 1.399(2) . ?
C15 H15 0.9500 . ?
C16 C19 1.519(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C21 C22 1.413(2) . ?
C21 C26 1.414(2) . ?
C22 C23 1.400(2) . ?
C22 C27 1.510(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 C28 1.512(3) . ?
C25 C26 1.395(2) . ?
C25 H25 0.9500 . ?
C26 C29 1.519(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
K1 O14 2.7830(12) . ?
K1 O16 2.8155(13) . ?
K1 O13 2.8235(12) . ?
K1 O11 2.8355(12) . ?
K1 O12 2.8449(12) . ?
K1 O15 2.8493(13) . ?
K1 N12 2.9883(14) . ?
K1 N11 3.0229(14) . ?
N11 C113 1.464(3) . ?
N11 C107 1.471(2) . ?
N11 C101 1.471(2) . ?
N12 C118 1.467(2) . ?
N12 C106 1.468(2) . ?
N12 C112 1.476(2) . ?
O11 C102 1.426(2) . ?
O11 C103 1.427(2) . ?
O12 C105 1.420(2) . ?
O12 C104 1.427(2) . ?
O13 C108 1.414(2) . ?
O13 C109 1.430(2) . ?
O14 C111 1.424(2) . ?
O14 C110 1.424(2) . ?
O15 C114 1.421(3) . ?
O15 C115 1.423(2) . ?
O16 C117 1.419(2) . ?
O16 C116 1.422(2) . ?
C101 C102 1.499(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.496(3) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.516(2) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.514(3) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.486(3) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.504(3) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.501(3) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.486(3) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.510(3) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
