#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314423.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_4314423
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            'C41 H57 Fe K N6 O5'
_chemical_formula_weight         808.88
_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                101.488(6)
_cell_angle_beta                 91.197(6)
_cell_angle_gamma                95.524(6)
_cell_formula_units_Z            2
_cell_length_a                   11.054(4)
_cell_length_b                   11.624(4)
_cell_length_c                   17.167(6)
_cell_measurement_reflns_used    5393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2149.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21504
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.6333
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.288
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1101P)²+2.2529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2304
_reflns_number_gt                7931
_reflns_number_total             10607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9015838_si_002_03.cif
_cod_data_source_block           L4Fe(II)
_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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2149.7(13)
_cod_database_code               4314423
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 0.91732(4) 0.80629(4) 0.20642(3) 0.03256(15) Uani 1 1 d . . .
K1 K 0.38659(8) 0.57171(10) 0.30569(7) 0.0606(3) Uani 1 1 d . . .
O1 O 0.8952(2) 0.9391(2) 0.15827(14) 0.0412(6) Uani 1 1 d . . .
O2 O 0.5927(3) 0.6056(3) 0.24896(19) 0.0582(8) Uani 1 1 d . . .
O3 O 1.2687(2) 0.7321(3) 0.26981(17) 0.0546(7) Uani 1 1 d . . .
O4 O 0.3649(4) 0.5036(4) 0.4387(2) 0.0880(12) Uani 1 1 d . . .
O5 O 0.2678(4) 0.4175(4) 0.1978(3) 0.1016(15) Uani 1 1 d . . .
N1 N 0.9319(2) 0.8879(2) 0.33411(15) 0.0333(6) Uani 1 1 d . . .
N2 N 0.8714(3) 1.0909(3) 0.26471(18) 0.0438(7) Uani 1 1 d . . .
N3 N 0.7509(2) 0.7452(3) 0.24137(16) 0.0350(6) Uani 1 1 d . . .
N4 N 0.3042(5) 0.5686(5) 0.5616(3) 0.0882(15) Uani 1 1 d . . .
N5 N 0.1598(6) 0.2730(6) 0.1168(3) 0.114(2) Uani 1 1 d . . .
N6 N 1.0669(3) 0.7334(3) 0.23902(16) 0.0362(6) Uani 1 1 d . . .
C1 C 1.0160(3) 0.9931(3) 0.33809(18) 0.0365(7) Uani 1 1 d . . .
C2 C 0.9853(3) 1.0842(3) 0.3011(2) 0.0413(8) Uani 1 1 d . . .
C3 C 1.0718(4) 1.1813(4) 0.3050(2) 0.0523(10) Uani 1 1 d . . .
H3 H 1.0517 1.2444 0.2833 0.063 Uiso 1 1 calc R . .
C4 C 1.1868(4) 1.1866(4) 0.3403(3) 0.0596(12) Uani 1 1 d . . .
H4 H 1.2430 1.2519 0.3413 0.072 Uiso 1 1 calc R . .
C5 C 1.2170(4) 1.0947(4) 0.3738(2) 0.0520(10) Uani 1 1 d . . .
H5 H 1.2944 1.0969 0.3967 0.062 Uiso 1 1 calc R . .
C6 C 1.1320(4) 0.9986(3) 0.3734(2) 0.0432(8) Uani 1 1 d . . .
H6 H 1.1525 0.9373 0.3969 0.052 Uiso 1 1 calc R . .
C7 C 0.8355(3) 1.0234(3) 0.1986(2) 0.0394(7) Uani 1 1 d . . .
C8 C 0.7173(4) 1.0451(4) 0.1582(2) 0.0482(9) Uani 1 1 d . . .
C9 C 0.6440(4) 0.9279(5) 0.1203(3) 0.0658(13) Uani 1 1 d . . .
H9A H 0.6211 0.8851 0.1610 0.099 Uiso 1 1 calc R . .
H9B H 0.6927 0.8820 0.0828 0.099 Uiso 1 1 calc R . .
H9C H 0.5721 0.9433 0.0933 0.099 Uiso 1 1 calc R . .
C10 C 0.7530(4) 1.1119(4) 0.0926(3) 0.0604(11) Uani 1 1 d . . .
H10A H 0.8069 1.0684 0.0578 0.091 Uiso 1 1 calc R . .
H10B H 0.7932 1.1882 0.1161 0.091 Uiso 1 1 calc R . .
H10C H 0.6813 1.1210 0.0628 0.091 Uiso 1 1 calc R . .
C11 C 0.6407(5) 1.1179(6) 0.2170(3) 0.0750(15) Uani 1 1 d . . .
H11A H 0.5688 1.1331 0.1899 0.113 Uiso 1 1 calc R . .
H11B H 0.6867 1.1915 0.2404 0.113 Uiso 1 1 calc R . .
H11C H 0.6179 1.0755 0.2579 0.113 Uiso 1 1 calc R . .
C12 C 0.8068(3) 0.9039(3) 0.35398(19) 0.0357(7) Uani 1 1 d . . .
C13 C 0.7160(3) 0.8255(3) 0.30755(19) 0.0360(7) Uani 1 1 d . . .
C14 C 0.5939(3) 0.8434(4) 0.3260(2) 0.0450(8) Uani 1 1 d . . .
H14 H 0.5307 0.7957 0.2954 0.054 Uiso 1 1 calc R . .
C15 C 0.5678(4) 0.9307(4) 0.3887(3) 0.0542(10) Uani 1 1 d . . .
H15 H 0.4869 0.9399 0.4000 0.065 Uiso 1 1 calc R . .
C16 C 0.6584(4) 1.0046(4) 0.4351(2) 0.0558(11) Uani 1 1 d . . .
H16 H 0.6392 1.0624 0.4775 0.067 Uiso 1 1 calc R . .
C17 C 0.7789(4) 0.9911(4) 0.4171(2) 0.0466(9) Uani 1 1 d . . .
H17 H 0.8412 1.0405 0.4475 0.056 Uiso 1 1 calc R . .
C18 C 0.6804(3) 0.6438(3) 0.2145(2) 0.0412(8) Uani 1 1 d . . .
C19 C 0.7107(3) 0.5659(3) 0.1352(2) 0.0455(8) Uani 1 1 d . . .
C20 C 0.8240(5) 0.6108(5) 0.0950(3) 0.0833(18) Uani 1 1 d . . .
H20A H 0.8939 0.6194 0.1306 0.125 Uiso 1 1 calc R . .
H20B H 0.8124 0.6858 0.0822 0.125 Uiso 1 1 calc R . .
H20C H 0.8365 0.5552 0.0471 0.125 Uiso 1 1 calc R . .
C21 C 0.7314(8) 0.4453(6) 0.1484(4) 0.106(2) Uani 1 1 d . . .
H21A H 0.6615 0.4128 0.1720 0.158 Uiso 1 1 calc R . .
H21B H 0.8017 0.4510 0.1832 0.158 Uiso 1 1 calc R . .
H21C H 0.7442 0.3949 0.0983 0.158 Uiso 1 1 calc R . .
C22 C 0.6024(6) 0.5565(8) 0.0783(4) 0.125(3) Uani 1 1 d . . .
H22A H 0.6206 0.5133 0.0269 0.187 Uiso 1 1 calc R . .
H22B H 0.5843 0.6342 0.0740 0.187 Uiso 1 1 calc R . .
H22C H 0.5333 0.5160 0.0979 0.187 Uiso 1 1 calc R . .
C23 C 0.9759(3) 0.7907(3) 0.36575(19) 0.0355(7) Uani 1 1 d . . .
C24 C 1.0412(3) 0.7123(3) 0.31620(19) 0.0361(7) Uani 1 1 d . . .
C25 C 1.0754(3) 0.6130(4) 0.3435(2) 0.0440(8) Uani 1 1 d . . .
H25 H 1.1159 0.5573 0.3103 0.053 Uiso 1 1 calc R . .
C26 C 1.0487(4) 0.5981(4) 0.4198(3) 0.0534(10) Uani 1 1 d . . .
H26 H 1.0707 0.5320 0.4373 0.064 Uiso 1 1 calc R . .
C27 C 0.9896(4) 0.6808(4) 0.4697(2) 0.0558(11) Uani 1 1 d . . .
H27 H 0.9758 0.6725 0.5217 0.067 Uiso 1 1 calc R . .
C28 C 0.9508(3) 0.7766(4) 0.4427(2) 0.0435(8) Uani 1 1 d . . .
H28 H 0.9083 0.8308 0.4756 0.052 Uiso 1 1 calc R . .
C29 C 1.1859(3) 0.7420(3) 0.2228(2) 0.0390(7) Uani 1 1 d . . .
C30 C 1.2220(3) 0.7745(4) 0.1431(2) 0.0439(8) Uani 1 1 d . . .
C31 C 1.1223(4) 0.7448(6) 0.0785(2) 0.0707(15) Uani 1 1 d . . .
H31A H 1.1555 0.7544 0.0287 0.106 Uiso 1 1 calc R . .
H31B H 1.0599 0.7966 0.0915 0.106 Uiso 1 1 calc R . .
H31C H 1.0883 0.6646 0.0743 0.106 Uiso 1 1 calc R . .
C32 C 1.3297(4) 0.7074(5) 0.1132(3) 0.0648(12) Uani 1 1 d . . .
H32A H 1.3057 0.6241 0.1041 0.097 Uiso 1 1 calc R . .
H32B H 1.3956 0.7275 0.1524 0.097 Uiso 1 1 calc R . .
H32C H 1.3555 0.7286 0.0644 0.097 Uiso 1 1 calc R . .
C33 C 1.2615(6) 0.9073(5) 0.1603(3) 0.0796(16) Uani 1 1 d . . .
H33A H 1.2962 0.9291 0.1138 0.119 Uiso 1 1 calc R . .
H33B H 1.3209 0.9265 0.2037 0.119 Uiso 1 1 calc R . .
H33C H 1.1921 0.9497 0.1741 0.119 Uiso 1 1 calc R . .
C34 C 0.3464(5) 0.3671(5) 0.5239(4) 0.0777(16) Uani 1 1 d . . .
H34A H 0.2658 0.3276 0.5228 0.117 Uiso 1 1 calc R . .
H34B H 0.3845 0.3744 0.5756 0.117 Uiso 1 1 calc R . .
H34C H 0.3933 0.3220 0.4847 0.117 Uiso 1 1 calc R . .
C35 C 0.3397(4) 0.4855(5) 0.5062(3) 0.0681(13) Uani 1 1 d . . .
C36 C 0.3105(8) 0.6909(6) 0.5463(5) 0.119(3) Uani 1 1 d . . .
H36A H 0.3760 0.7390 0.5783 0.179 Uiso 1 1 calc R . .
H36B H 0.2352 0.7232 0.5598 0.179 Uiso 1 1 calc R . .
H36C H 0.3244 0.6890 0.4911 0.179 Uiso 1 1 calc R . .
C37 C 0.2715(9) 0.5522(9) 0.6405(4) 0.132(3) Uani 1 1 d . . .
H37A H 0.2484 0.4701 0.6390 0.199 Uiso 1 1 calc R . .
H37B H 0.2046 0.5966 0.6576 0.199 Uiso 1 1 calc R . .
H37C H 0.3399 0.5792 0.6771 0.199 Uiso 1 1 calc R . .
C38 C 0.3474(6) 0.2275(8) 0.1404(6) 0.128(3) Uani 1 1 d . . .
H38A H 0.3320 0.1695 0.1727 0.192 Uiso 1 1 calc R . .
H38B H 0.4263 0.2695 0.1547 0.192 Uiso 1 1 calc R . .
H38C H 0.3448 0.1889 0.0854 0.192 Uiso 1 1 calc R . .
C39 C 0.2418(10) 0.3219(8) 0.1549(5) 0.138(4) Uani 1 1 d . . .
C40 C 0.1152(6) 0.1578(5) 0.0724(4) 0.0803(16) Uani 1 1 d . . .
H40A H 0.1797 0.1074 0.0676 0.120 Uiso 1 1 calc R . .
H40B H 0.0865 0.1640 0.0204 0.120 Uiso 1 1 calc R . .
H40C H 0.0496 0.1250 0.0997 0.120 Uiso 1 1 calc R . .
C41 C 0.0546(5) 0.3682(6) 0.1299(4) 0.0846(17) Uani 1 1 d . . .
H41A H -0.0052 0.3444 0.1649 0.127 Uiso 1 1 calc R . .
H41B H 0.0159 0.3692 0.0794 0.127 Uiso 1 1 calc R . .
H41C H 0.0925 0.4457 0.1528 0.127 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
O1 Fe1 N6 133.76(11) . . ?
O1 Fe1 N3 107.93(11) . . ?
N6 Fe1 N3 117.82(12) . . ?
O1 Fe1 N1 102.16(11) . . ?
N6 Fe1 N1 80.57(11) . . ?
N3 Fe1 N1 79.77(11) . . ?
O2 K1 O3 104.27(10) . 1_455 ?
O2 K1 O5 104.34(14) . . ?
O3 K1 O5 90.68(13) 1_455 . ?
O2 K1 O4 121.06(13) . . ?
O3 K1 O4 122.59(13) 1_455 . ?
O5 K1 O4 108.36(16) . . ?
C7 O1 Fe1 117.3(2) . . ?
C18 O2 K1 164.3(3) . . ?
C29 O3 K1 138.9(3) . 1_655 ?
C35 O4 K1 168.6(4) . . ?
C39 O5 K1 157.1(7) . . ?
C12 N1 C1 117.7(3) . . ?
C12 N1 C23 111.8(2) . . ?
C1 N1 C23 117.3(3) . . ?
C12 N1 Fe1 103.40(19) . . ?
C1 N1 Fe1 103.84(18) . . ?
C23 N1 Fe1 99.59(19) . . ?
C7 N2 C2 121.6(3) . . ?
C18 N3 C13 119.5(3) . . ?
C18 N3 Fe1 130.8(2) . . ?
C13 N3 Fe1 109.5(2) . . ?
C35 N4 C37 124.1(7) . . ?
C35 N4 C36 118.2(6) . . ?
C37 N4 C36 117.4(7) . . ?
C39 N5 C40 141.4(10) . . ?
C39 N5 C41 104.2(8) . . ?
C40 N5 C41 113.7(6) . . ?
C29 N6 C24 115.0(3) . . ?
C29 N6 Fe1 135.3(2) . . ?
C24 N6 Fe1 104.0(2) . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 N1 119.3(3) . . ?
C2 C1 N1 120.5(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 N2 116.4(3) . . ?
C1 C2 N2 125.9(3) . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N2 C7 O1 125.7(3) . . ?
N2 C7 C8 118.5(4) . . ?
O1 C7 C8 115.7(3) . . ?
C11 C8 C10 109.6(4) . . ?
C11 C8 C9 109.6(4) . . ?
C10 C8 C9 108.7(4) . . ?
C11 C8 C7 111.0(3) . . ?
C10 C8 C7 107.1(3) . . ?
C9 C8 C7 110.7(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 121.9(3) . . ?
C17 C12 N1 121.3(3) . . ?
C13 C12 N1 116.7(3) . . ?
C12 C13 N3 118.5(3) . . ?
C12 C13 C14 116.5(3) . . ?
N3 C13 C14 124.6(3) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C12 C17 C16 120.3(4) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O2 C18 N3 125.4(4) . . ?
O2 C18 C19 116.3(3) . . ?
N3 C18 C19 118.3(3) . . ?
C21 C19 C22 109.5(5) . . ?
C21 C19 C20 106.7(5) . . ?
C22 C19 C20 107.9(5) . . ?
C21 C19 C18 109.4(4) . . ?
C22 C19 C18 107.3(4) . . ?
C20 C19 C18 115.9(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 121.2(3) . . ?
C24 C23 N1 117.9(3) . . ?
C28 C23 N1 121.0(3) . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 N6 118.5(3) . . ?
C25 C24 N6 123.1(3) . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.5(4) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
O3 C29 N6 124.1(3) . . ?
O3 C29 C30 117.7(3) . . ?
N6 C29 C30 118.2(3) . . ?
C31 C30 C32 107.9(4) . . ?
C31 C30 C33 109.8(4) . . ?
C32 C30 C33 109.5(4) . . ?
C31 C30 C29 114.5(3) . . ?
C32 C30 C29 108.1(3) . . ?
C33 C30 C29 106.9(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C35 N4 121.6(6) . . ?
O4 C35 C34 119.7(6) . . ?
N4 C35 C34 118.7(5) . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.4 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 O5 137.4(13) . . ?
N5 C39 C38 104.1(8) . . ?
O5 C39 C38 118.5(9) . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 O1 1.923(3) . ?
Fe1 N6 2.046(3) . ?
Fe1 N3 2.053(3) . ?
Fe1 N1 2.204(3) . ?
K1 O2 2.523(3) . ?
K1 O3 2.538(3) 1_455 ?
K1 O5 2.548(4) . ?
K1 O4 2.570(4) . ?
O1 C7 1.322(4) . ?
O2 C18 1.238(4) . ?
O3 C29 1.237(4) . ?
O3 K1 2.538(3) 1_655 ?
O4 C35 1.250(6) . ?
O5 C39 1.210(9) . ?
N1 C12 1.452(4) . ?
N1 C1 1.453(4) . ?
N1 C23 1.465(4) . ?
N2 C7 1.276(5) . ?
N2 C2 1.409(5) . ?
N3 C18 1.341(5) . ?
N3 C13 1.406(4) . ?
N4 C35 1.309(8) . ?
N4 C37 1.454(9) . ?
N4 C36 1.491(9) . ?
N5 C39 1.140(10) . ?
N5 C40 1.438(8) . ?
N5 C41 1.670(9) . ?
N6 C29 1.348(4) . ?
N6 C24 1.424(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.403(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.387(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.532(5) . ?
C8 C11 1.512(6) . ?
C8 C10 1.527(5) . ?
C8 C9 1.532(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.390(5) . ?
C12 C13 1.405(5) . ?
C13 C14 1.418(5) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.541(5) . ?
C19 C21 1.502(8) . ?
C19 C22 1.511(7) . ?
C19 C20 1.540(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.386(5) . ?
C23 C28 1.393(4) . ?
C24 C25 1.409(5) . ?
C25 C26 1.389(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.541(5) . ?
C30 C31 1.511(6) . ?
C30 C32 1.527(6) . ?
C30 C33 1.532(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.476(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.668(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
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
N6 Fe1 O1 C7 -121.0(2) . . . . ?
N3 Fe1 O1 C7 50.6(3) . . . . ?
N1 Fe1 O1 C7 -32.5(3) . . . . ?
O3 K1 O2 C18 -2.7(11) 1_455 . . . ?
O5 K1 O2 C18 91.7(10) . . . . ?
O4 K1 O2 C18 -146.0(10) . . . . ?
O2 K1 O4 C35 136.4(18) . . . . ?
O3 K1 O4 C35 -0.2(19) 1_455 . . . ?
O5 K1 O4 C35 -103.3(18) . . . . ?
O2 K1 O5 C39 67.2(14) . . . . ?
O3 K1 O5 C39 172.1(14) 1_455 . . . ?
O4 K1 O5 C39 -63.1(14) . . . . ?
O1 Fe1 N1 C12 77.1(2) . . . . ?
N6 Fe1 N1 C12 -150.0(2) . . . . ?
N3 Fe1 N1 C12 -29.3(2) . . . . ?
O1 Fe1 N1 C1 -46.3(2) . . . . ?
N6 Fe1 N1 C1 86.6(2) . . . . ?
N3 Fe1 N1 C1 -152.7(2) . . . . ?
O1 Fe1 N1 C23 -167.68(18) . . . . ?
N6 Fe1 N1 C23 -34.72(18) . . . . ?
N3 Fe1 N1 C23 85.99(19) . . . . ?
O1 Fe1 N3 C18 112.4(3) . . . . ?
N6 Fe1 N3 C18 -74.5(3) . . . . ?
N1 Fe1 N3 C18 -148.0(3) . . . . ?
O1 Fe1 N3 C13 -71.8(2) . . . . ?
N6 Fe1 N3 C13 101.3(2) . . . . ?
N1 Fe1 N3 C13 27.8(2) . . . . ?
O1 Fe1 N6 C29 -15.7(4) . . . . ?
N3 Fe1 N6 C29 173.4(3) . . . . ?
N1 Fe1 N6 C29 -113.5(4) . . . . ?
O1 Fe1 N6 C24 135.0(2) . . . . ?
N3 Fe1 N6 C24 -36.0(2) . . . . ?
N1 Fe1 N6 C24 37.1(2) . . . . ?
C12 N1 C1 C6 136.0(3) . . . . ?
C23 N1 C1 C6 -1.9(4) . . . . ?
Fe1 N1 C1 C6 -110.6(3) . . . . ?
C12 N1 C1 C2 -49.3(4) . . . . ?
C23 N1 C1 C2 172.8(3) . . . . ?
Fe1 N1 C1 C2 64.2(3) . . . . ?
C6 C1 C2 C3 -3.4(5) . . . . ?
N1 C1 C2 C3 -178.0(3) . . . . ?
C6 C1 C2 N2 -178.7(3) . . . . ?
N1 C1 C2 N2 6.6(5) . . . . ?
C7 N2 C2 C3 112.6(4) . . . . ?
C7 N2 C2 C1 -72.0(5) . . . . ?
C1 C2 C3 C4 3.3(6) . . . . ?
N2 C2 C3 C4 179.1(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
N1 C1 C6 C5 176.0(3) . . . . ?
C2 N2 C7 O1 2.5(5) . . . . ?
C2 N2 C7 C8 -173.3(3) . . . . ?
Fe1 O1 C7 N2 65.7(4) . . . . ?
Fe1 O1 C7 C8 -118.5(3) . . . . ?
N2 C7 C8 C11 -19.1(5) . . . . ?
O1 C7 C8 C11 164.8(4) . . . . ?
N2 C7 C8 C10 100.5(4) . . . . ?
O1 C7 C8 C10 -75.7(4) . . . . ?
N2 C7 C8 C9 -141.1(4) . . . . ?
O1 C7 C8 C9 42.7(4) . . . . ?
C1 N1 C12 C17 -40.5(4) . . . . ?
C23 N1 C12 C17 99.5(4) . . . . ?
Fe1 N1 C12 C17 -154.3(3) . . . . ?
C1 N1 C12 C13 140.9(3) . . . . ?
C23 N1 C12 C13 -79.1(3) . . . . ?
Fe1 N1 C12 C13 27.2(3) . . . . ?
C17 C12 C13 N3 175.6(3) . . . . ?
N1 C12 C13 N3 -5.8(4) . . . . ?
C17 C12 C13 C14 2.9(5) . . . . ?
N1 C12 C13 C14 -178.5(3) . . . . ?
C18 N3 C13 C12 154.8(3) . . . . ?
Fe1 N3 C13 C12 -21.5(4) . . . . ?
C18 N3 C13 C14 -33.1(5) . . . . ?
Fe1 N3 C13 C14 150.5(3) . . . . ?
C12 C13 C14 C15 -2.6(5) . . . . ?
N3 C13 C14 C15 -174.9(3) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C13 C12 C17 C16 -1.4(6) . . . . ?
N1 C12 C17 C16 -179.9(3) . . . . ?
C15 C16 C17 C12 -0.5(6) . . . . ?
K1 O2 C18 N3 74.8(11) . . . . ?
K1 O2 C18 C19 -106.4(10) . . . . ?
C13 N3 C18 O2 -9.8(6) . . . . ?
Fe1 N3 C18 O2 165.7(3) . . . . ?
C13 N3 C18 C19 171.4(3) . . . . ?
Fe1 N3 C18 C19 -13.1(5) . . . . ?
O2 C18 C19 C21 -56.2(5) . . . . ?
N3 C18 C19 C21 122.7(5) . . . . ?
O2 C18 C19 C22 62.5(6) . . . . ?
N3 C18 C19 C22 -118.6(5) . . . . ?
O2 C18 C19 C20 -176.9(4) . . . . ?
N3 C18 C19 C20 2.1(6) . . . . ?
C12 N1 C23 C24 135.6(3) . . . . ?
C1 N1 C23 C24 -84.2(4) . . . . ?
Fe1 N1 C23 C24 26.9(3) . . . . ?
C12 N1 C23 C28 -43.2(4) . . . . ?
C1 N1 C23 C28 97.1(4) . . . . ?
Fe1 N1 C23 C28 -151.8(3) . . . . ?
C28 C23 C24 C25 4.0(5) . . . . ?
N1 C23 C24 C25 -174.8(3) . . . . ?
C28 C23 C24 N6 -178.2(3) . . . . ?
N1 C23 C24 N6 3.0(4) . . . . ?
C29 N6 C24 C23 123.5(4) . . . . ?
Fe1 N6 C24 C23 -34.1(3) . . . . ?
C29 N6 C24 C25 -58.8(4) . . . . ?
Fe1 N6 C24 C25 143.5(3) . . . . ?
C23 C24 C25 C26 -3.0(5) . . . . ?
N6 C24 C25 C26 179.3(3) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
C25 C26 C27 C28 3.4(7) . . . . ?
C26 C27 C28 C23 -2.4(6) . . . . ?
C24 C23 C28 C27 -1.3(5) . . . . ?
N1 C23 C28 C27 177.4(3) . . . . ?
K1 O3 C29 N6 90.3(5) 1_655 . . . ?
K1 O3 C29 C30 -94.0(4) 1_655 . . . ?
C24 N6 C29 O3 0.4(5) . . . . ?
Fe1 N6 C29 O3 148.7(3) . . . . ?
C24 N6 C29 C30 -175.3(3) . . . . ?
Fe1 N6 C29 C30 -27.0(5) . . . . ?
O3 C29 C30 C31 160.0(4) . . . . ?
N6 C29 C30 C31 -24.1(5) . . . . ?
O3 C29 C30 C32 39.6(5) . . . . ?
N6 C29 C30 C32 -144.4(4) . . . . ?
O3 C29 C30 C33 -78.1(5) . . . . ?
N6 C29 C30 C33 97.8(4) . . . . ?
K1 O4 C35 N4 -28(2) . . . . ?
K1 O4 C35 C34 150.6(16) . . . . ?
C37 N4 C35 O4 178.8(6) . . . . ?
C36 N4 C35 O4 -8.3(8) . . . . ?
C37 N4 C35 C34 0.6(9) . . . . ?
C36 N4 C35 C34 173.5(5) . . . . ?
C40 N5 C39 O5 -169.9(9) . . . . ?
C41 N5 C39 O5 -0.5(13) . . . . ?
C40 N5 C39 C38 11.6(12) . . . . ?
C41 N5 C39 C38 -179.0(5) . . . . ?
K1 O5 C39 N5 161.6(9) . . . . ?
K1 O5 C39 C38 -20.1(17) . . . . ?
