#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314422.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_4314422
loop_
_publ_author_name
'Patrina Paraskevopoulou'
'Lin Ai'
'Qiuwen Wang'
'Devender Pinnapareddy'
'Rama Acharyya'
'Rupam Dinda'
'Purak Das'
'Remle Çelenligil-Çetin'
'Georgios Floros'
'Yiannis Sanakis'
'Amitava Choudhury'
'Nigam P. Rath'
'Pericles Stavropoulos'
_publ_section_title
;
 Synthesis and Characterization of a Series of Structurally and
 Electronically Diverse Fe(II) Complexes Featuring a Family of
 Triphenylamido-Amine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              108
_journal_page_last               122
_journal_paper_doi               10.1021/ic9015838
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C54 H45 F18 Fe K N4 O3'
_chemical_formula_weight         1234.89
_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                111.680(6)
_cell_angle_beta                 92.961(6)
_cell_angle_gamma                98.996(5)
_cell_formula_units_Z            2
_cell_length_a                   12.732(4)
_cell_length_b                   14.506(4)
_cell_length_c                   16.574(5)
_cell_measurement_reflns_used    4196
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.19
_cell_volume                     2789.5(14)
_computing_cell_refinement       'Bruker SMART, 1998'
_computing_data_collection       'Bruker SMART, 1998'
_computing_data_reduction        'Bruker SAINT, 1998'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Smart Apex 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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1703
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14229
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1703P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2760
_refine_ls_wR_factor_ref         0.3296
_reflns_number_gt                4546
_reflns_number_total             9534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9015838_si_002_02.cif
_cod_data_source_block           L3Fe(II)-THF
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        2789.7(14)
_cod_database_code               4314422
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 0.13672(9) 0.93806(9) 0.18983(8) 0.0397(4) Uani 1 1 d . . .
K1 K 0.17941(16) 0.66673(16) 0.24887(15) 0.0607(6) Uani 1 1 d . . .
N1 N 0.2867(5) 0.8732(5) 0.1439(4) 0.0365(15) Uani 1 1 d . . .
C1 C 0.3593(6) 0.9203(6) 0.2257(6) 0.043(2) Uani 1 1 d . . .
C2 C 0.3153(6) 0.9421(6) 0.3035(6) 0.042(2) Uani 1 1 d . . .
C3 C 0.3831(7) 0.9950(7) 0.3819(6) 0.053(2) Uani 1 1 d . . .
H3A H 0.3545 1.0145 0.4356 0.064 Uiso 1 1 calc R . .
C4 C 0.4923(7) 1.0183(8) 0.3800(7) 0.067(3) Uani 1 1 d . . .
H4A H 0.5373 1.0516 0.4331 0.080 Uiso 1 1 calc R . .
C5 C 0.5362(7) 0.9947(7) 0.3043(7) 0.059(3) Uani 1 1 d . . .
H5A H 0.6106 1.0120 0.3049 0.071 Uiso 1 1 calc R . .
C6 C 0.4698(6) 0.9440(7) 0.2245(6) 0.053(2) Uani 1 1 d . . .
H6A H 0.4992 0.9263 0.1712 0.064 Uiso 1 1 calc R . .
N2 N 0.2008(5) 0.9223(5) 0.2990(4) 0.0411(17) Uani 1 1 d . . .
C7 C 0.1513(6) 0.8956(6) 0.3595(5) 0.042(2) Uani 1 1 d . . .
C8 C 0.0392(6) 0.8964(6) 0.3619(6) 0.045(2) Uani 1 1 d . . .
H8A H 0.0041 0.9210 0.3250 0.054 Uiso 1 1 calc R . .
C9 C -0.0180(6) 0.8626(6) 0.4157(6) 0.043(2) Uani 1 1 d . . .
C10 C 0.0285(7) 0.8234(7) 0.4704(6) 0.056(2) Uani 1 1 d . . .
H10A H -0.0122 0.7989 0.5064 0.067 Uiso 1 1 calc R . .
C11 C 0.1366(7) 0.8215(7) 0.4701(6) 0.052(2) Uani 1 1 d . . .
C12 C 0.1963(6) 0.8556(6) 0.4168(5) 0.045(2) Uani 1 1 d . . .
H12A H 0.2696 0.8525 0.4183 0.054 Uiso 1 1 calc R . .
C13 C -0.1379(8) 0.8616(8) 0.4132(7) 0.061(3) Uani 1 1 d . . .
F1 F -0.1736(5) 0.8755(6) 0.4890(5) 0.093(2) Uani 1 1 d . . .
F2 F -0.1922(5) 0.7741(5) 0.3557(5) 0.107(2) Uani 1 1 d . . .
F3 F -0.1649(5) 0.9333(6) 0.3892(5) 0.101(2) Uani 1 1 d . . .
C14 C 0.1852(9) 0.7757(12) 0.5239(8) 0.079(3) Uani 1 1 d . . .
F4 F 0.1284(8) 0.7443(10) 0.5726(7) 0.168(5) Uani 1 1 d . . .
F5 F 0.2699(11) 0.8224(11) 0.5663(11) 0.297(11) Uani 1 1 d . . .
F6 F 0.2113(12) 0.6895(11) 0.4770(8) 0.199(6) Uani 1 1 d . . .
C15 C 0.3081(5) 0.9157(6) 0.0810(5) 0.038(2) Uani 1 1 d . . .
C16 C 0.2887(6) 1.0146(6) 0.1010(6) 0.044(2) Uani 1 1 d . . .
C17 C 0.3123(7) 1.0608(8) 0.0426(7) 0.064(3) Uani 1 1 d . . .
H17A H 0.3019 1.1274 0.0565 0.077 Uiso 1 1 calc R . .
C18 C 0.3509(8) 1.0119(10) -0.0356(8) 0.072(3) Uani 1 1 d . . .
H18A H 0.3663 1.0451 -0.0739 0.086 Uiso 1 1 calc R . .
C19 C 0.3665(8) 0.9139(10) -0.0568(7) 0.075(3) Uani 1 1 d . . .
H19A H 0.3917 0.8796 -0.1100 0.090 Uiso 1 1 calc R . .
C20 C 0.3447(7) 0.8666(8) 0.0011(6) 0.056(2) Uani 1 1 d . . .
H20A H 0.3548 0.7998 -0.0139 0.067 Uiso 1 1 calc R . .
N3 N 0.2369(5) 1.0535(5) 0.1753(5) 0.0481(18) Uani 1 1 d . . .
C21 C 0.2850(7) 1.1479(6) 0.2396(6) 0.045(2) Uani 1 1 d . . .
C22 C 0.3938(7) 1.1880(6) 0.2430(6) 0.054(2) Uani 1 1 d . . .
H22A H 0.4361 1.1528 0.2018 0.064 Uiso 1 1 calc R . .
C23 C 0.4391(7) 1.2845(7) 0.3113(6) 0.054(2) Uani 1 1 d . . .
C24 C 0.3804(7) 1.3368(7) 0.3718(7) 0.059(3) Uani 1 1 d . . .
H24A H 0.4109 1.4002 0.4151 0.070 Uiso 1 1 calc R . .
C25 C 0.2718(7) 1.2934(7) 0.3681(6) 0.050(2) Uani 1 1 d . . .
C26 C 0.2283(7) 1.2004(6) 0.3053(6) 0.045(2) Uani 1 1 d . . .
H26A H 0.1575 1.1712 0.3067 0.054 Uiso 1 1 calc R . .
C27 C 0.5531(9) 1.3241(10) 0.3093(10) 0.086(4) Uani 1 1 d . . .
F7 F 0.6157(6) 1.2614(7) 0.2940(8) 0.164(5) Uani 1 1 d . . .
F8 F 0.5678(7) 1.3625(12) 0.2523(9) 0.211(7) Uani 1 1 d . . .
F9 F 0.5961(6) 1.3980(9) 0.3802(8) 0.205(6) Uani 1 1 d . . .
C28 C 0.2095(8) 1.3530(9) 0.4343(7) 0.065(3) Uani 1 1 d . . .
F10 F 0.1048(5) 1.3176(5) 0.4160(5) 0.107(3) Uani 1 1 d . . .
F11 F 0.2289(7) 1.3530(9) 0.5121(5) 0.146(4) Uani 1 1 d . . .
F12 F 0.2196(7) 1.4479(5) 0.4439(7) 0.141(4) Uani 1 1 d . . .
C29 C 0.2536(6) 0.7642(6) 0.1105(5) 0.0368(19) Uani 1 1 d . . .
C30 C 0.1417(6) 0.7239(6) 0.0822(5) 0.039(2) Uani 1 1 d . . .
C31 C 0.1118(7) 0.6193(6) 0.0455(6) 0.048(2) Uani 1 1 d . . .
H31A H 0.0389 0.5906 0.0272 0.057 Uiso 1 1 calc R . .
C32 C 0.1846(7) 0.5559(6) 0.0346(6) 0.050(2) Uani 1 1 d . . .
H32A H 0.1611 0.4855 0.0080 0.060 Uiso 1 1 calc R . .
C33 C 0.2946(7) 0.5963(7) 0.0635(6) 0.054(2) Uani 1 1 d . . .
H33A H 0.3450 0.5541 0.0581 0.065 Uiso 1 1 calc R . .
C34 C 0.3245(6) 0.6982(7) 0.0993(6) 0.053(2) Uani 1 1 d . . .
H34A H 0.3976 0.7258 0.1176 0.063 Uiso 1 1 calc R . .
N4 N 0.0744(5) 0.7930(5) 0.1036(4) 0.0396(16) Uani 1 1 d . . .
C35 C -0.0332(6) 0.7557(5) 0.0608(6) 0.0381(19) Uani 1 1 d . . .
C36 C -0.1185(6) 0.7681(6) 0.1117(6) 0.045(2) Uani 1 1 d . . .
H36A H -0.1049 0.7980 0.1731 0.054 Uiso 1 1 calc R . .
C37 C -0.2245(6) 0.7354(7) 0.0703(6) 0.049(2) Uani 1 1 d . . .
C38 C -0.2446(7) 0.6941(7) -0.0196(6) 0.053(2) Uani 1 1 d . . .
H38A H -0.3157 0.6742 -0.0466 0.063 Uiso 1 1 calc R . .
C39 C -0.1608(7) 0.6817(6) -0.0707(6) 0.049(2) Uani 1 1 d . . .
C40 C -0.0566(6) 0.7128(6) -0.0301(6) 0.044(2) Uani 1 1 d . . .
H40A H 0.0001 0.7048 -0.0647 0.052 Uiso 1 1 calc R . .
C41 C -0.3117(8) 0.7464(11) 0.1289(9) 0.074(3) Uani 1 1 d . . .
F13 F -0.3003(6) 0.8325(8) 0.1915(7) 0.157(4) Uani 1 1 d . . .
F14 F -0.4059(5) 0.7354(10) 0.0827(6) 0.173(5) Uani 1 1 d . . .
F15 F -0.3239(7) 0.6803(8) 0.1621(7) 0.152(4) Uani 1 1 d . . .
C42 C -0.1820(8) 0.6348(8) -0.1662(7) 0.061(3) Uani 1 1 d . . .
F16 F -0.1128(6) 0.6701(6) -0.2084(4) 0.103(2) Uani 1 1 d . . .
F17 F -0.2777(5) 0.6413(6) -0.1977(4) 0.105(2) Uani 1 1 d . . .
F18 F -0.1798(7) 0.5354(5) -0.1969(4) 0.105(2) Uani 1 1 d . . .
O1 O -0.0083(4) 0.9984(5) 0.1883(4) 0.0535(16) Uani 1 1 d . . .
C43 C -0.0711(7) 1.0558(7) 0.2514(7) 0.057(3) Uani 1 1 d . . .
H43A H -0.0277 1.0926 0.3082 0.069 Uiso 1 1 calc R . .
H43B H -0.1328 1.0111 0.2586 0.069 Uiso 1 1 calc R . .
C44 C -0.1071(15) 1.1278(13) 0.2155(11) 0.137(7) Uani 1 1 d . . .
H44A H -0.1853 1.1194 0.2097 0.165 Uiso 1 1 calc R . .
H44B H -0.0764 1.1978 0.2538 0.165 Uiso 1 1 calc R . .
C45 C -0.0685(12) 1.1028(10) 0.1298(10) 0.101(4) Uani 1 1 d . . .
H45A H -0.1257 1.0995 0.0864 0.121 Uiso 1 1 calc R . .
H45B H -0.0081 1.1551 0.1323 0.121 Uiso 1 1 calc R . .
C46 C -0.0352(10) 1.0064(9) 0.1051(7) 0.077(3) Uani 1 1 d . . .
H46A H 0.0271 1.0051 0.0727 0.092 Uiso 1 1 calc R . .
H46B H -0.0934 0.9513 0.0690 0.092 Uiso 1 1 calc R . .
O2 O 0.3749(6) 0.6687(6) 0.3160(5) 0.085(2) Uani 1 1 d . . .
C47 C 0.3998(12) 0.6029(13) 0.3534(11) 0.129(6) Uani 1 1 d . . .
H47A H 0.4065 0.5386 0.3077 0.155 Uiso 1 1 calc R . .
H47B H 0.3430 0.5896 0.3876 0.155 Uiso 1 1 calc R . .
C48 C 0.4992(15) 0.6483(17) 0.4091(14) 0.179(10) Uani 1 1 d . . .
H48A H 0.5499 0.6019 0.3952 0.215 Uiso 1 1 calc R . .
H48B H 0.4879 0.6669 0.4707 0.215 Uiso 1 1 calc R . .
C49 C 0.5396(15) 0.7395(16) 0.3908(15) 0.181(10) Uani 1 1 d . . .
H49A H 0.5386 0.8011 0.4419 0.218 Uiso 1 1 calc R . .
H49B H 0.6131 0.7399 0.3759 0.218 Uiso 1 1 calc R . .
C50 C 0.4674(11) 0.7336(12) 0.3170(13) 0.132(6) Uani 1 1 d . . .
H50A H 0.4523 0.8004 0.3249 0.159 Uiso 1 1 calc R . .
H50B H 0.4988 0.7070 0.2622 0.159 Uiso 1 1 calc R . .
O3 O -0.0086(6) 0.5776(6) 0.2726(6) 0.093(3) Uani 1 1 d . . .
C51 C -0.0970(13) 0.5482(16) 0.2060(12) 0.146(7) Uani 1 1 d . . .
H51A H -0.0734 0.5184 0.1482 0.175 Uiso 1 1 calc R . .
H51B H -0.1271 0.6073 0.2086 0.175 Uiso 1 1 calc R . .
C52 C -0.1778(16) 0.474(2) 0.2207(18) 0.249(17) Uani 1 1 d . . .
H52A H -0.2435 0.5012 0.2342 0.298 Uiso 1 1 calc R . .
H52B H -0.1950 0.4119 0.1683 0.298 Uiso 1 1 calc R . .
C53 C -0.1340(15) 0.4545(14) 0.2930(13) 0.152(7) Uani 1 1 d . . .
H53A H -0.1146 0.3875 0.2722 0.183 Uiso 1 1 calc R . .
H53B H -0.1866 0.4566 0.3344 0.183 Uiso 1 1 calc R . .
C54 C -0.0337(11) 0.5371(11) 0.3375(9) 0.103(4) Uani 1 1 d . . .
H54A H -0.0493 0.5893 0.3907 0.124 Uiso 1 1 calc R . .
H54B H 0.0254 0.5082 0.3526 0.124 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'
F F 0.0171 0.0103 '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
N3 Fe1 N2 106.6(3) . . ?
N3 Fe1 N4 131.6(3) . . ?
N2 Fe1 N4 105.0(3) . . ?
N3 Fe1 O1 96.5(3) . . ?
N2 Fe1 O1 121.8(2) . . ?
N4 Fe1 O1 96.9(2) . . ?
N3 Fe1 N1 75.3(2) . . ?
N2 Fe1 N1 77.8(2) . . ?
N4 Fe1 N1 76.8(2) . . ?
O1 Fe1 N1 160.4(2) . . ?
O3 K1 O2 128.7(3) . . ?
O3 K1 F18 71.9(3) . 2_565 ?
O2 K1 F18 78.6(2) . 2_565 ?
O3 K1 C12 94.4(3) . . ?
O2 K1 C12 82.1(2) . . ?
F18 K1 C12 140.1(2) 2_565 . ?
O3 K1 C30 107.6(2) . . ?
O2 K1 C30 121.8(2) . . ?
F18 K1 C30 110.2(2) 2_565 . ?
C12 K1 C30 109.6(2) . . ?
O3 K1 C29 133.4(2) . . ?
O2 K1 C29 96.9(2) . . ?
F18 K1 C29 115.1(2) 2_565 . ?
C12 K1 C29 101.7(2) . . ?
C30 K1 C29 25.85(17) . . ?
O3 K1 C31 94.8(3) . . ?
O2 K1 C31 124.3(3) . . ?
F18 K1 C31 86.0(2) 2_565 . ?
C12 K1 C31 133.3(2) . . ?
C30 K1 C31 25.0(2) . . ?
C29 K1 C31 43.8(2) . . ?
O3 K1 C7 96.1(2) . . ?
O2 K1 C7 101.0(2) . . ?
F18 K1 C7 163.0(2) 2_565 . ?
C12 K1 C7 25.9(2) . . ?
C30 K1 C7 84.6(2) . . ?
C29 K1 C7 81.9(2) . . ?
C31 K1 C7 107.5(2) . . ?
O3 K1 C34 143.7(3) . . ?
O2 K1 C34 78.7(2) . . ?
F18 K1 C34 95.1(2) 2_565 . ?
C12 K1 C34 115.0(2) . . ?
C30 K1 C34 44.0(2) . . ?
C29 K1 C34 24.6(2) . . ?
C31 K1 C34 49.6(2) . . ?
C7 K1 C34 101.5(2) . . ?
O3 K1 C32 102.9(2) . . ?
O2 K1 C32 103.4(2) . . ?
F18 K1 C32 67.7(2) 2_565 . ?
C12 K1 C32 151.6(2) . . ?
C30 K1 C32 43.7(2) . . ?
C29 K1 C32 50.3(2) . . ?
C31 K1 C32 24.2(2) . . ?
C7 K1 C32 128.1(2) . . ?
C34 K1 C32 42.0(2) . . ?
O3 K1 C33 125.8(3) . . ?
O2 K1 C33 81.3(2) . . ?
F18 K1 C33 72.7(2) 2_565 . ?
C12 K1 C33 138.0(2) . . ?
C30 K1 C33 51.4(2) . . ?
C29 K1 C33 43.1(2) . . ?
C31 K1 C33 43.2(2) . . ?
C7 K1 C33 124.3(2) . . ?
C34 K1 C33 23.5(2) . . ?
C32 K1 C33 24.47(19) . . ?
O3 K1 N2 113.9(2) . . ?
O2 K1 N2 98.7(2) . . ?
F18 K1 N2 173.6(2) 2_565 . ?
C12 K1 N2 44.22(19) . . ?
C30 K1 N2 66.04(18) . . ?
C29 K1 N2 59.19(18) . . ?
C31 K1 N2 90.76(19) . . ?
C7 K1 N2 23.06(17) . . ?
C34 K1 N2 78.54(19) . . ?
C32 K1 N2 107.59(19) . . ?
C33 K1 N2 101.2(2) . . ?
C15 N1 C29 116.2(6) . . ?
C15 N1 C1 115.0(6) . . ?
C29 N1 C1 116.8(6) . . ?
C15 N1 Fe1 99.1(4) . . ?
C29 N1 Fe1 105.9(4) . . ?
C1 N1 Fe1 100.1(5) . . ?
C2 C1 C6 121.3(8) . . ?
C2 C1 N1 118.1(6) . . ?
C6 C1 N1 120.6(8) . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 N2 117.7(7) . . ?
C3 C2 N2 123.3(8) . . ?
C4 C3 C2 119.7(9) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 122.0(9) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C1 C6 C5 118.9(9) . . ?
C1 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C7 N2 C2 121.3(7) . . ?
C7 N2 Fe1 129.9(5) . . ?
C2 N2 Fe1 108.8(5) . . ?
C7 N2 K1 69.5(5) . . ?
C2 N2 K1 94.8(5) . . ?
Fe1 N2 K1 106.9(2) . . ?
N2 C7 C12 126.6(7) . . ?
N2 C7 C8 118.5(7) . . ?
C12 C7 C8 114.5(7) . . ?
N2 C7 K1 87.4(5) . . ?
C12 C7 K1 70.6(5) . . ?
C8 C7 K1 108.1(5) . . ?
C9 C8 C7 122.0(8) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C8 C9 C10 121.9(8) . . ?
C8 C9 C13 119.8(8) . . ?
C10 C9 C13 118.3(8) . . ?
C11 C10 C9 117.9(8) . . ?
C11 C10 H10A 121.1 . . ?
C9 C10 H10A 121.1 . . ?
C12 C11 C10 121.5(8) . . ?
C12 C11 C14 120.0(9) . . ?
C10 C11 C14 118.3(9) . . ?
C11 C12 C7 122.2(8) . . ?
C11 C12 K1 103.7(5) . . ?
C7 C12 K1 83.5(5) . . ?
C11 C12 H12A 118.9 . . ?
C7 C12 H12A 118.9 . . ?
K1 C12 H12A 82.7 . . ?
F1 C13 F2 107.6(8) . . ?
F1 C13 F3 106.3(9) . . ?
F2 C13 F3 106.8(9) . . ?
F1 C13 C9 113.3(9) . . ?
F2 C13 C9 110.5(8) . . ?
F3 C13 C9 111.9(8) . . ?
F5 C14 F4 108.0(12) . . ?
F5 C14 F6 101.3(14) . . ?
F4 C14 F6 97.5(14) . . ?
F5 C14 C11 115.8(12) . . ?
F4 C14 C11 119.1(10) . . ?
F6 C14 C11 112.3(10) . . ?
C20 C15 N1 124.9(8) . . ?
C20 C15 C16 118.5(8) . . ?
N1 C15 C16 116.6(7) . . ?
C17 C16 N3 125.4(9) . . ?
C17 C16 C15 118.6(9) . . ?
N3 C16 C15 115.7(7) . . ?
C18 C17 C16 122.1(10) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C19 C18 C17 119.5(10) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 119.5(11) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C19 C20 C15 121.8(10) . . ?
C19 C20 H20A 119.1 . . ?
C15 C20 H20A 119.1 . . ?
C16 N3 C21 118.0(7) . . ?
C16 N3 Fe1 109.1(5) . . ?
C21 N3 Fe1 128.5(6) . . ?
C26 C21 N3 120.8(7) . . ?
C26 C21 C22 118.1(8) . . ?
N3 C21 C22 120.9(8) . . ?
C21 C22 C23 118.4(8) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C24 C23 C22 122.1(8) . . ?
C24 C23 C27 122.1(10) . . ?
C22 C23 C27 115.7(10) . . ?
C23 C24 C25 118.2(8) . . ?
C23 C24 H24A 120.9 . . ?
C25 C24 H24A 120.9 . . ?
C26 C25 C24 120.5(9) . . ?
C26 C25 C28 122.6(8) . . ?
C24 C25 C28 116.8(9) . . ?
C25 C26 C21 122.4(8) . . ?
C25 C26 H26A 118.8 . . ?
C21 C26 H26A 118.8 . . ?
F7 C27 F8 103.9(15) . . ?
F7 C27 F9 105.7(12) . . ?
F8 C27 F9 102.1(12) . . ?
F7 C27 C23 116.6(10) . . ?
F8 C27 C23 113.7(11) . . ?
F9 C27 C23 113.4(12) . . ?
F11 C28 F12 106.5(11) . . ?
F11 C28 F10 102.2(9) . . ?
F12 C28 F10 104.4(10) . . ?
F11 C28 C25 115.1(10) . . ?
F12 C28 C25 114.5(8) . . ?
F10 C28 C25 112.9(9) . . ?
C34 C29 C30 119.1(7) . . ?
C34 C29 N1 123.6(7) . . ?
C30 C29 N1 117.1(6) . . ?
C34 C29 K1 80.6(5) . . ?
C30 C29 K1 76.4(4) . . ?
N1 C29 K1 116.9(5) . . ?
N4 C30 C31 126.9(7) . . ?
N4 C30 C29 116.1(7) . . ?
C31 C30 C29 116.6(7) . . ?
N4 C30 K1 106.4(5) . . ?
C31 C30 K1 78.4(5) . . ?
C29 C30 K1 77.8(4) . . ?
C32 C31 C30 122.8(8) . . ?
C32 C31 K1 82.0(5) . . ?
C30 C31 K1 76.6(5) . . ?
C32 C31 H31A 118.6 . . ?
C30 C31 H31A 118.6 . . ?
K1 C31 H31A 112.8 . . ?
C31 C32 C33 120.2(8) . . ?
C31 C32 K1 73.8(5) . . ?
C33 C32 K1 79.0(5) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
K1 C32 H32A 118.1 . . ?
C34 C33 C32 117.4(8) . . ?
C34 C33 K1 75.5(6) . . ?
C32 C33 K1 76.5(5) . . ?
C34 C33 H33A 121.3 . . ?
C32 C33 H33A 121.3 . . ?
K1 C33 H33A 117.7 . . ?
C33 C34 C29 123.9(8) . . ?
C33 C34 K1 81.0(6) . . ?
C29 C34 K1 74.8(5) . . ?
C33 C34 H34A 118.1 . . ?
C29 C34 H34A 118.1 . . ?
K1 C34 H34A 116.4 . . ?
C30 N4 C35 115.4(6) . . ?
C30 N4 Fe1 118.1(5) . . ?
C35 N4 Fe1 126.5(5) . . ?
C40 C35 C36 118.5(7) . . ?
C40 C35 N4 122.5(7) . . ?
C36 C35 N4 118.9(7) . . ?
C35 C36 C37 119.5(8) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C38 C37 C36 120.4(8) . . ?
C38 C37 C41 123.0(8) . . ?
C36 C37 C41 116.6(9) . . ?
C37 C38 C39 120.6(8) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C40 C39 C38 119.1(9) . . ?
C40 C39 C42 120.2(9) . . ?
C38 C39 C42 120.7(8) . . ?
C39 C40 C35 121.9(8) . . ?
C39 C40 H40A 119.1 . . ?
C35 C40 H40A 119.1 . . ?
F15 C41 F13 107.3(13) . . ?
F15 C41 F14 106.3(11) . . ?
F13 C41 F14 105.1(11) . . ?
F15 C41 C37 113.0(10) . . ?
F13 C41 C37 114.8(10) . . ?
F14 C41 C37 109.8(10) . . ?
F16 C42 F17 105.7(8) . . ?
F16 C42 F18 103.5(10) . . ?
F17 C42 F18 105.3(8) . . ?
F16 C42 C39 115.3(8) . . ?
F17 C42 C39 113.7(9) . . ?
F18 C42 C39 112.3(8) . . ?
C42 F18 K1 176.1(7) . 2_565 ?
C43 O1 C46 108.7(7) . . ?
C43 O1 Fe1 137.4(5) . . ?
C46 O1 Fe1 111.7(6) . . ?
O1 C43 C44 105.7(9) . . ?
O1 C43 H43A 110.6 . . ?
C44 C43 H43A 110.6 . . ?
O1 C43 H43B 110.6 . . ?
C44 C43 H43B 110.6 . . ?
H43A C43 H43B 108.7 . . ?
C45 C44 C43 105.5(9) . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?
C46 C45 C44 108.9(11) . . ?
C46 C45 H45A 109.9 . . ?
C44 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
C44 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 O1 103.7(10) . . ?
C45 C46 H46A 111.0 . . ?
O1 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
O1 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C47 O2 C50 109.3(11) . . ?
C47 O2 K1 125.0(8) . . ?
C50 O2 K1 125.7(8) . . ?
O2 C47 C48 108.2(13) . . ?
O2 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
O2 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C47 C48 C49 104.9(13) . . ?
C47 C48 H48A 110.8 . . ?
C49 C48 H48A 110.8 . . ?
C47 C48 H48B 110.8 . . ?
C49 C48 H48B 110.8 . . ?
H48A C48 H48B 108.8 . . ?
C50 C49 C48 105.7(13) . . ?
C50 C49 H49A 110.6 . . ?
C48 C49 H49A 110.6 . . ?
C50 C49 H49B 110.6 . . ?
C48 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
O2 C50 C49 105.3(14) . . ?
O2 C50 H50A 110.7 . . ?
C49 C50 H50A 110.7 . . ?
O2 C50 H50B 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C51 O3 C54 110.8(10) . . ?
C51 O3 K1 119.1(9) . . ?
C54 O3 K1 129.2(7) . . ?
O3 C51 C52 107.9(15) . . ?
O3 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
O3 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C53 C52 C51 107.5(16) . . ?
C53 C52 H52A 110.2 . . ?
C51 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C52 C53 C54 107.1(15) . . ?
C52 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
C52 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
O3 C54 C53 103.5(11) . . ?
O3 C54 H54A 111.1 . . ?
C53 C54 H54A 111.1 . . ?
O3 C54 H54B 111.1 . . ?
C53 C54 H54B 111.1 . . ?
H54A C54 H54B 109.0 . . ?
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 N3 2.038(7) . ?
Fe1 N2 2.050(7) . ?
Fe1 N4 2.059(7) . ?
Fe1 O1 2.167(6) . ?
Fe1 N1 2.301(6) . ?
K1 O3 2.657(8) . ?
K1 O2 2.664(8) . ?
K1 F18 2.735(7) 2_565 ?
K1 C12 3.070(9) . ?
K1 C30 3.199(8) . ?
K1 C29 3.217(8) . ?
K1 C31 3.222(9) . ?
K1 C7 3.234(8) . ?
K1 C34 3.288(10) . ?
K1 C32 3.322(10) . ?
K1 C33 3.353(10) . ?
K1 N2 3.449(7) . ?
N1 C15 1.410(10) . ?
N1 C29 1.451(10) . ?
N1 C1 1.466(10) . ?
C1 C2 1.381(12) . ?
C1 C6 1.397(10) . ?
C2 C3 1.402(11) . ?
C2 N2 1.434(9) . ?
C3 C4 1.384(12) . ?
C3 H3A 0.9400 . ?
C4 C5 1.349(13) . ?
C4 H4A 0.9400 . ?
C5 C6 1.406(13) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
N2 C7 1.352(10) . ?
C7 C12 1.423(12) . ?
C7 C8 1.432(11) . ?
C8 C9 1.359(11) . ?
C8 H8A 0.9400 . ?
C9 C10 1.387(12) . ?
C9 C13 1.522(12) . ?
C10 C11 1.381(12) . ?
C10 H10A 0.9400 . ?
C11 C12 1.370(12) . ?
C11 C14 1.459(14) . ?
C12 H12A 0.9400 . ?
C13 F1 1.314(11) . ?
C13 F2 1.326(11) . ?
C13 F3 1.328(12) . ?
C14 F5 1.207(14) . ?
C14 F4 1.269(13) . ?
C14 F6 1.310(16) . ?
C15 C20 1.397(12) . ?
C15 C16 1.413(11) . ?
C16 C17 1.388(12) . ?
C16 N3 1.399(11) . ?
C17 C18 1.385(15) . ?
C17 H17A 0.9400 . ?
C18 C19 1.383(15) . ?
C18 H18A 0.9400 . ?
C19 C20 1.385(14) . ?
C19 H19A 0.9400 . ?
C20 H20A 0.9400 . ?
N3 C21 1.406(11) . ?
C21 C26 1.387(12) . ?
C21 C22 1.406(11) . ?
C22 C23 1.443(13) . ?
C22 H22A 0.9400 . ?
C23 C24 1.355(13) . ?
C23 C27 1.482(13) . ?
C24 C25 1.414(12) . ?
C24 H24A 0.9400 . ?
C25 C26 1.371(12) . ?
C25 C28 1.479(14) . ?
C26 H26A 0.9400 . ?
C27 F7 1.266(14) . ?
C27 F8 1.269(15) . ?
C27 F9 1.283(15) . ?
C28 F11 1.299(11) . ?
C28 F12 1.311(12) . ?
C28 F10 1.327(11) . ?
C29 C34 1.387(11) . ?
C29 C30 1.435(10) . ?
C30 N4 1.379(10) . ?
C30 C31 1.390(11) . ?
C31 C32 1.378(11) . ?
C31 H31A 0.9400 . ?
C32 C33 1.415(11) . ?
C32 H32A 0.9400 . ?
C33 C34 1.354(12) . ?
C33 H33A 0.9400 . ?
C34 H34A 0.9400 . ?
N4 C35 1.434(9) . ?
C35 C40 1.396(11) . ?
C35 C36 1.403(11) . ?
C36 C37 1.408(11) . ?
C36 H36A 0.9400 . ?
C37 C38 1.377(12) . ?
C37 C41 1.502(14) . ?
C38 C39 1.389(13) . ?
C38 H38A 0.9400 . ?
C39 C40 1.383(11) . ?
C39 C42 1.464(13) . ?
C40 H40A 0.9400 . ?
C41 F15 1.265(14) . ?
C41 F13 1.275(13) . ?
C41 F14 1.344(13) . ?
C42 F16 1.311(12) . ?
C42 F17 1.332(10) . ?
C42 F18 1.346(11) . ?
F18 K1 2.735(7) 2_565 ?
O1 C43 1.440(10) . ?
O1 C46 1.455(11) . ?
C43 C44 1.496(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.461(19) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.443(16) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
O2 C47 1.381(14) . ?
O2 C50 1.383(14) . ?
C47 C48 1.434(19) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C49 1.49(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C50 1.46(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
O3 C51 1.429(16) . ?
O3 C54 1.431(14) . ?
C51 C52 1.46(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C53 1.44(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.543(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
