#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019635
loop_
_publ_author_name
'Brennessel, William W.'
'Ellis, John E.'
_publ_section_title
;
 Homoleptic 2,2'-bipyridine metalates(--I) of iron and cobalt, one
 cocrystallized with an anthracene radical anion and the other with
 neutral anthracene
;
_journal_coeditor_code           OV3050
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              828
_journal_page_last               832
_journal_paper_doi               10.1107/S2053229614017070
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[K(C18 H36 N2 O6)2] [Fe (C10 H8 N2)3] (C14 H10)'
_chemical_formula_moiety
'2(C18 H36 K N2 O6 +), C30 H24 Fe N6 -, C14 H10 -'
_chemical_formula_sum            'C80 H106 Fe K2 N10 O12'
_chemical_formula_weight         1533.79
_chemical_name_common            2249
_chemical_name_systematic
;
Bis[([2.2.2]cryptand)potassium(I)] tris(2,2'-bipyridine)ferrate(--I)
anthrancene(--I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 109.779(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.049(4)
_cell_length_b                   17.067(3)
_cell_length_c                   21.543(3)
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.24
_cell_volume                     7975(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22943
_diffrn_reflns_theta_full        25.030
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         1.518
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_crystal_colour            purple--black
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0515P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                4398
_reflns_number_total             7069
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3050sup1.cif
_cod_data_source_block           1
_cod_database_code               2019635
_cod_database_fobs_code          2019635
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2.014
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Fe Fe1 1.0000 0.16987(4) 0.2500 0.02605(18) Uani d 1
N N1 0.92863(11) 0.17628(14) 0.27964(12) 0.0275(6) Uani d 1
C C1 0.91594(15) 0.13244(19) 0.32483(16) 0.0361(8) Uani d 1
H H1A 0.9440 0.0918 0.3455 0.043 Uiso calc 1
C C2 0.86458(15) 0.1424(2) 0.34346(18) 0.0422(9) Uani d 1
H H2A 0.8581 0.1098 0.3763 0.051 Uiso calc 1
C C3 0.82232(15) 0.2012(2) 0.31311(18) 0.0424(9) Uani d 1
H H3A 0.7868 0.2098 0.3252 0.051 Uiso calc 1
C C4 0.83313(15) 0.2458(2) 0.26593(17) 0.0388(9) Uani d 1
H H4A 0.8048 0.2861 0.2451 0.047 Uiso calc 1
C C5 0.88563(14) 0.23362(18) 0.24719(15) 0.0299(8) Uani d 1
C C6 0.89978(14) 0.27405(18) 0.19592(16) 0.0308(8) Uani d 1
C C7 0.86230(16) 0.33191(19) 0.15364(17) 0.0378(8) Uani d 1
H H7A 0.8257 0.3494 0.1603 0.045 Uiso calc 1
C C8 0.87866(16) 0.36215(19) 0.10376(17) 0.0412(9) Uani d 1
H H8A 0.8531 0.4002 0.0752 0.049 Uiso calc 1
C C9 0.93308(16) 0.33759(19) 0.09411(17) 0.0405(9) Uani d 1
H H9A 0.9446 0.3578 0.0589 0.049 Uiso calc 1
C C10 0.96930(16) 0.28303(19) 0.13744(17) 0.0376(8) Uani d 1
H H10A 1.0068 0.2673 0.1318 0.045 Uiso calc 1
N N2 0.95456(11) 0.25081(14) 0.18723(13) 0.0287(6) Uani d 1
N N3 1.03880(11) 0.08287(14) 0.30923(12) 0.0256(6) Uani d 1
C C11 1.08056(14) 0.0868(2) 0.37030(16) 0.0341(8) Uani d 1
H H11A 1.0930 0.1374 0.3884 0.041 Uiso calc 1
C C12 1.10648(15) 0.0231(2) 0.40843(17) 0.0384(9) Uani d 1
H H12A 1.1358 0.0297 0.4514 0.046 Uiso calc 1
C C13 1.08847(15) -0.0525(2) 0.38227(17) 0.0393(9) Uani d 1
H H13A 1.1053 -0.0979 0.4074 0.047 Uiso calc 1
C C14 1.04672(15) -0.05885(19) 0.32081(17) 0.0372(8) Uani d 1
H H14A 1.0339 -0.1094 0.3030 0.045 Uiso calc 1
C C15 1.02156(13) 0.00845(17) 0.28234(15) 0.0287(7) Uani d 1
K K1 0.62197(3) 0.19561(4) 0.16333(3) 0.03210(19) Uani d 1
N N4 0.61166(13) 0.35212(16) 0.09583(14) 0.0394(7) Uani d 1
C C16 0.59914(17) 0.4128(2) 0.13814(18) 0.0482(10) Uani d 1
H H16A 0.5557 0.4081 0.1360 0.058 Uiso calc 1
H H16B 0.6041 0.4650 0.1204 0.058 Uiso calc 1
C C17 0.64032(17) 0.40845(19) 0.20933(18) 0.0466(10) Uani d 1
H H17A 0.6840 0.4126 0.2124 0.056 Uiso calc 1
H H17B 0.6310 0.4524 0.2344 0.056 Uiso calc 1
O O1 0.63013(10) 0.33560(12) 0.23651(11) 0.0381(6) Uani d 1
C C18 0.66935(15) 0.3273(2) 0.30374(16) 0.0391(9) Uani d 1
H H18A 0.6678 0.3754 0.3288 0.047 Uiso calc 1
H H18B 0.7125 0.3189 0.3059 0.047 Uiso calc 1
C C19 0.64748(15) 0.25875(19) 0.33271(16) 0.0384(9) Uani d 1
H H19A 0.6707 0.2555 0.3806 0.046 Uiso calc 1
H H19B 0.6032 0.2649 0.3266 0.046 Uiso calc 1
O O2 0.65670(10) 0.18887(12) 0.30062(11) 0.0362(6) Uani d 1
C C20 0.63833(16) 0.12081(19) 0.32766(17) 0.0402(9) Uani d 1
H H20A 0.5929 0.1195 0.3153 0.048 Uiso calc 1
H H20B 0.6565 0.1218 0.3764 0.048 Uiso calc 1
C C21 0.66043(17) 0.0492(2) 0.30083(17) 0.0450(10) Uani d 1
H H21A 0.7054 0.0537 0.3102 0.054 Uiso calc 1
H H21B 0.6532 0.0022 0.3242 0.054 Uiso calc 1
C C22 0.67077(16) 0.3681(2) 0.08556(18) 0.0476(10) Uani d 1
H H22A 0.7017 0.3837 0.1282 0.057 Uiso calc 1
H H22B 0.6651 0.4129 0.0549 0.057 Uiso calc 1
C C23 0.69555(17) 0.2993(2) 0.05817(19) 0.0537(11) Uani d 1
H H23A 0.6640 0.2805 0.0171 0.064 Uiso calc 1
H H23B 0.7324 0.3155 0.0476 0.064 Uiso calc 1
O O3 0.71137(10) 0.23837(14) 0.10594(11) 0.0427(6) Uani d 1
C C24 0.73919(17) 0.1734(2) 0.0846(2) 0.0532(11) Uani d 1
H H24A 0.7755 0.1918 0.0740 0.064 Uiso calc 1
H H24B 0.7093 0.1506 0.0441 0.064 Uiso calc 1
C C25 0.75859(16) 0.1128(2) 0.1364(2) 0.0498(10) Uani d 1
H H25A 0.7795 0.0694 0.1218 0.060 Uiso calc 1
H H25B 0.7880 0.1354 0.1772 0.060 Uiso calc 1
O O4 0.70528(10) 0.08346(13) 0.14907(12) 0.0416(6) Uani d 1
C C26 0.72256(18) 0.0212(2) 0.1955(2) 0.0558(11) Uani d 1
H H26A 0.7495 0.0415 0.2387 0.067 Uiso calc 1
H H26B 0.7459 -0.0188 0.1804 0.067 Uiso calc 1
C C27 0.66597(18) -0.0151(2) 0.20269(19) 0.0537(11) Uani d 1
H H27A 0.6393 -0.0342 0.1589 0.064 Uiso calc 1
H H27B 0.6785 -0.0611 0.2322 0.064 Uiso calc 1
C C28 0.56087(16) 0.3497(2) 0.03156(18) 0.0497(10) Uani d 1
H H28A 0.5747 0.3201 -0.0004 0.060 Uiso calc 1
H H28B 0.5514 0.4038 0.0147 0.060 Uiso calc 1
C C29 0.50279(16) 0.3123(2) 0.03556(19) 0.0504(10) Uani d 1
H H29A 0.4891 0.3403 0.0685 0.060 Uiso calc 1
H H29B 0.4695 0.3158 -0.0078 0.060 Uiso calc 1
O O5 0.51514(9) 0.23242(14) 0.05423(11) 0.0426(6) Uani d 1
C C30 0.46067(17) 0.1937(2) 0.0546(2) 0.0624(12) Uani d 1
H H30A 0.4274 0.2016 0.0118 0.075 Uiso calc 1
H H30B 0.4469 0.2159 0.0898 0.075 Uiso calc 1
C C31 0.47343(17) 0.1081(2) 0.0665(2) 0.0614(12) Uani d 1
H H31A 0.4345 0.0798 0.0612 0.074 Uiso calc 1
H H31B 0.4910 0.0869 0.0339 0.074 Uiso calc 1
O O6 0.51560(10) 0.09638(13) 0.13119(12) 0.0472(7) Uani d 1
C C32 0.52559(18) 0.0151(2) 0.1464(2) 0.0559(11) Uani d 1
H H32A 0.5445 -0.0097 0.1163 0.067 Uiso calc 1
H H32B 0.4857 -0.0111 0.1402 0.067 Uiso calc 1
C C33 0.56759(17) 0.0055(2) 0.21678(18) 0.0517(10) Uani d 1
H H33A 0.5487 0.0316 0.2463 0.062 Uiso calc 1
H H33B 0.5714 -0.0510 0.2279 0.062 Uiso calc 1
N N5 0.62967(13) 0.03816(16) 0.22926(14) 0.0413(7) Uani d 1
C C34 0.68827(14) 0.1248(2) 0.53918(16) 0.0362(8) Uani d 1
H H34A 0.6608 0.1356 0.5625 0.043 Uiso calc 1
C C35 0.69764(15) 0.0479(2) 0.52524(18) 0.0420(9) Uani d 1
H H35A 0.6762 0.0068 0.5379 0.050 Uiso calc 1
C C36 0.73900(15) 0.0310(2) 0.49221(17) 0.0414(9) Uani d 1
H H36A 0.7452 -0.0217 0.4819 0.050 Uiso calc 1
C C37 0.77079(14) 0.09053(18) 0.47444(16) 0.0346(8) Uani d 1
H H37A 0.7994 0.0777 0.4530 0.041 Uiso calc 1
C C38 0.76186(13) 0.17007(19) 0.48726(15) 0.0301(7) Uani d 1
C C39 0.79295(13) 0.23219(18) 0.46928(15) 0.0305(8) Uani d 1
H H39A 0.8227 0.2202 0.4491 0.037 Uiso calc 1
C C40 0.78204(13) 0.31163(18) 0.47990(15) 0.0285(7) Uani d 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Fe1 N1 . 2_755 173.60(14)
N1 Fe1 N3 . 2_755 90.34(10)
N1 Fe1 N3 2_755 2_755 94.49(10)
N1 Fe1 N3 . . 94.49(10)
N1 Fe1 N3 2_755 . 90.35(10)
N3 Fe1 N3 2_755 . 81.82(15)
N1 Fe1 N2 . 2_755 92.71(10)
N1 Fe1 N2 2_755 2_755 82.79(10)
N3 Fe1 N2 2_755 2_755 174.78(10)
N3 Fe1 N2 . 2_755 93.71(10)
N1 Fe1 N2 . . 82.79(10)
N1 Fe1 N2 2_755 . 92.71(10)
N3 Fe1 N2 2_755 . 93.71(10)
N3 Fe1 N2 . . 174.78(10)
N2 Fe1 N2 2_755 . 90.87(14)
C1 N1 C5 . . 117.6(3)
C1 N1 Fe1 . . 128.4(2)
C5 N1 Fe1 . . 114.0(2)
N1 C1 C2 . . 124.2(3)
N1 C1 H1A . . 117.9
C2 C1 H1A . . 117.9
C1 C2 C3 . . 118.8(3)
C1 C2 H2A . . 120.6
C3 C2 H2A . . 120.6
C4 C3 C2 . . 118.5(3)
C4 C3 H3A . . 120.7
C2 C3 H3A . . 120.7
C3 C4 C5 . . 121.5(3)
C3 C4 H4A . . 119.3
C5 C4 H4A . . 119.3
N1 C5 C4 . . 119.3(3)
N1 C5 C6 . . 114.5(3)
C4 C5 C6 . . 126.1(3)
N2 C6 C7 . . 119.6(3)
N2 C6 C5 . . 114.8(3)
C7 C6 C5 . . 125.6(3)
C8 C7 C6 . . 120.1(3)
C8 C7 H7A . . 120.0
C6 C7 H7A . . 120.0
C7 C8 C9 . . 120.4(3)
C7 C8 H8A . . 119.8
C9 C8 H8A . . 119.8
C10 C9 C8 . . 117.9(3)
C10 C9 H9A . . 121.1
C8 C9 H9A . . 121.1
N2 C10 C9 . . 123.7(3)
N2 C10 H10A . . 118.1
C9 C10 H10A . . 118.1
C10 N2 C6 . . 118.3(3)
C10 N2 Fe1 . . 127.9(2)
C6 N2 Fe1 . . 113.7(2)
C11 N3 C15 . . 117.5(3)
C11 N3 Fe1 . . 128.0(2)
C15 N3 Fe1 . . 114.50(19)
N3 C11 C12 . . 124.7(3)
N3 C11 H11A . . 117.7
C12 C11 H11A . . 117.7
C11 C12 C13 . . 118.4(3)
C11 C12 H12A . . 120.8
C13 C12 H12A . . 120.8
C14 C13 C12 . . 118.6(3)
C14 C13 H13A . . 120.7
C12 C13 H13A . . 120.7
C13 C14 C15 . . 121.4(3)
C13 C14 H14A . . 119.3
C15 C14 H14A . . 119.3
N3 C15 C15 . 2_755 114.58(16)
N3 C15 C14 . . 119.4(3)
C15 C15 C14 2_755 . 126.03(19)
O2 K1 O4 . . 97.27(7)
O2 K1 O1 . . 60.28(6)
O4 K1 O1 . . 135.92(7)
O2 K1 O3 . . 118.85(7)
O4 K1 O3 . . 60.09(7)
O1 K1 O3 . . 96.00(7)
O2 K1 O5 . . 138.00(7)
O4 K1 O5 . . 119.67(7)
O1 K1 O5 . . 98.61(7)
O3 K1 O5 . . 97.86(7)
O2 K1 O6 . . 98.44(7)
O4 K1 O6 . . 97.58(7)
O1 K1 O6 . . 121.54(7)
O3 K1 O6 . . 137.37(7)
O5 K1 O6 . . 59.96(7)
O2 K1 N4 . . 119.69(7)
O4 K1 N4 . . 119.88(8)
O1 K1 N4 . . 60.02(7)
O3 K1 N4 . . 60.74(7)
O5 K1 N4 . . 59.97(7)
O6 K1 N4 . . 119.09(7)
O2 K1 N5 . . 60.96(7)
O4 K1 N5 . . 60.63(8)
O1 K1 N5 . . 120.46(8)
O3 K1 N5 . . 119.95(8)
O5 K1 N5 . . 118.89(7)
O6 K1 N5 . . 59.77(7)
N4 K1 N5 . . 178.86(8)
C16 N4 C22 . . 110.3(3)
C16 N4 C28 . . 109.9(3)
C22 N4 C28 . . 110.0(3)
C16 N4 K1 . . 108.99(19)
C22 N4 K1 . . 108.1(2)
C28 N4 K1 . . 109.57(19)
N4 C16 C17 . . 114.0(3)
N4 C16 H16A . . 108.7
C17 C16 H16A . . 108.7
N4 C16 H16B . . 108.7
C17 C16 H16B . . 108.7
H16A C16 H16B . . 107.6
O1 C17 C16 . . 109.0(3)
O1 C17 H17A . . 109.9
C16 C17 H17A . . 109.9
O1 C17 H17B . . 109.9
C16 C17 H17B . . 109.9
H17A C17 H17B . . 108.3
C17 O1 C18 . . 111.5(2)
C17 O1 K1 . . 119.70(19)
C18 O1 K1 . . 112.31(17)
O1 C18 C19 . . 108.3(3)
O1 C18 H18A . . 110.0
C19 C18 H18A . . 110.0
O1 C18 H18B . . 110.0
C19 C18 H18B . . 110.0
H18A C18 H18B . . 108.4
O2 C19 C18 . . 109.0(3)
O2 C19 H19A . . 109.9
C18 C19 H19A . . 109.9
O2 C19 H19B . . 109.9
C18 C19 H19B . . 109.9
H19A C19 H19B . . 108.3
C20 O2 C19 . . 111.6(2)
C20 O2 K1 . . 116.60(18)
C19 O2 K1 . . 116.19(17)
O2 C20 C21 . . 108.5(3)
O2 C20 H20A . . 110.0
C21 C20 H20A . . 110.0
O2 C20 H20B . . 110.0
C21 C20 H20B . . 110.0
H20A C20 H20B . . 108.4
N5 C21 C20 . . 113.4(3)
N5 C21 H21A . . 108.9
C20 C21 H21A . . 108.9
N5 C21 H21B . . 108.9
C20 C21 H21B . . 108.9
H21A C21 H21B . . 107.7
N4 C22 C23 . . 113.9(3)
N4 C22 H22A . . 108.8
C23 C22 H22A . . 108.8
N4 C22 H22B . . 108.8
C23 C22 H22B . . 108.8
H22A C22 H22B . . 107.7
O3 C23 C22 . . 108.9(3)
O3 C23 H23A . . 109.9
C22 C23 H23A . . 109.9
O3 C23 H23B . . 109.9
C22 C23 H23B . . 109.9
H23A C23 H23B . . 108.3
C23 O3 C24 . . 111.6(3)
C23 O3 K1 . . 117.26(19)
C24 O3 K1 . . 114.3(2)
O3 C24 C25 . . 110.8(3)
O3 C24 H24A . . 109.5
C25 C24 H24A . . 109.5
O3 C24 H24B . . 109.5
C25 C24 H24B . . 109.5
H24A C24 H24B . . 108.1
O4 C25 C24 . . 109.2(3)
O4 C25 H25A . . 109.8
C24 C25 H25A . . 109.8
O4 C25 H25B . . 109.8
C24 C25 H25B . . 109.8
H25A C25 H25B . . 108.3
C26 O4 C25 . . 109.9(3)
C26 O4 K1 . . 118.24(19)
C25 O4 K1 . . 116.4(2)
O4 C26 C27 . . 109.6(3)
O4 C26 H26A . . 109.7
C27 C26 H26A . . 109.7
O4 C26 H26B . . 109.7
C27 C26 H26B . . 109.7
H26A C26 H26B . . 108.2
N5 C27 C26 . . 114.4(3)
N5 C27 H27A . . 108.7
C26 C27 H27A . . 108.7
N5 C27 H27B . . 108.7
C26 C27 H27B . . 108.7
H27A C27 H27B . . 107.6
N4 C28 C29 . . 113.2(3)
N4 C28 H28A . . 108.9
C29 C28 H28A . . 108.9
N4 C28 H28B . . 108.9
C29 C28 H28B . . 108.9
H28A C28 H28B . . 107.8
O5 C29 C28 . . 108.9(3)
O5 C29 H29A . . 109.9
C28 C29 H29A . . 109.9
O5 C29 H29B . . 109.9
C28 C29 H29B . . 109.9
H29A C29 H29B . . 108.3
C30 O5 C29 . . 110.8(3)
C30 O5 K1 . . 114.3(2)
C29 O5 K1 . . 118.71(19)
O5 C30 C31 . . 109.4(3)
O5 C30 H30A . . 109.8
C31 C30 H30A . . 109.8
O5 C30 H30B . . 109.8
C31 C30 H30B . . 109.8
H30A C30 H30B . . 108.2
O6 C31 C30 . . 109.6(3)
O6 C31 H31A . . 109.8
C30 C31 H31A . . 109.8
O6 C31 H31B . . 109.8
C30 C31 H31B . . 109.8
H31A C31 H31B . . 108.2
C31 O6 C32 . . 111.5(3)
C31 O6 K1 . . 113.6(2)
C32 O6 K1 . . 117.4(2)
O6 C32 C33 . . 109.6(3)
O6 C32 H32A . . 109.7
C33 C32 H32A . . 109.7
O6 C32 H32B . . 109.7
C33 C32 H32B . . 109.7
H32A C32 H32B . . 108.2
N5 C33 C32 . . 113.3(3)
N5 C33 H33A . . 108.9
C32 C33 H33A . . 108.9
N5 C33 H33B . . 108.9
C32 C33 H33B . . 108.9
H33A C33 H33B . . 107.7
C33 N5 C21 . . 109.4(3)
C33 N5 C27 . . 109.8(3)
C21 N5 C27 . . 110.4(3)
C33 N5 K1 . . 110.6(2)
C21 N5 K1 . . 108.03(19)
C27 N5 K1 . . 108.5(2)
C35 C34 C40 . 7_656 122.6(3)
C35 C34 H34A . . 118.7
C40 C34 H34A 7_656 . 118.7
C34 C35 C36 . . 119.4(3)
C34 C35 H35A . . 120.3
C36 C35 H35A . . 120.3
C37 C36 C35 . . 120.5(3)
C37 C36 H36A . . 119.8
C35 C36 H36A . . 119.8
C36 C37 C38 . . 121.7(3)
C36 C37 H37A . . 119.1
C38 C37 H37A . . 119.1
C39 C38 C37 . . 123.3(3)
C39 C38 C40 . 7_656 118.5(3)
C37 C38 C40 . 7_656 118.3(3)
C38 C39 C40 . . 123.0(3)
C38 C39 H39A . . 118.5
C40 C39 H39A . . 118.5
C39 C40 C34 . 7_656 124.0(3)
C39 C40 C38 . 7_656 118.5(3)
C34 C40 C38 7_656 7_656 117.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 . 1.959(2) y
Fe1 N1 2_755 1.959(2) ?
Fe1 N3 2_755 1.965(2) ?
Fe1 N3 . 1.965(2) y
Fe1 N2 2_755 1.969(2) ?
Fe1 N2 . 1.969(2) y
N1 C1 . 1.336(4) ?
N1 C5 . 1.400(4) ?
C1 C2 . 1.383(4) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.398(5) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.359(5) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.415(4) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.431(4) y
C6 N2 . 1.395(4) ?
C6 C7 . 1.421(4) ?
C7 C8 . 1.356(5) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.403(5) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.381(4) ?
C9 H9A . 0.9500 ?
C10 N2 . 1.347(4) ?
C10 H10A . 0.9500 ?
N3 C11 . 1.344(4) ?
N3 C15 . 1.397(4) ?
C11 C12 . 1.372(4) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.414(5) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.352(4) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.420(4) ?
C14 H14A . 0.9500 ?
C15 C15 2_755 1.411(6) y
K1 O2 . 2.793(2) ?
K1 O4 . 2.801(2) ?
K1 O1 . 2.833(2) ?
K1 O3 . 2.834(2) ?
K1 O5 . 2.840(2) ?
K1 O6 . 2.865(2) ?
K1 N4 . 3.012(3) ?
K1 N5 . 3.016(3) ?
N4 C16 . 1.472(4) ?
N4 C22 . 1.478(4) ?
N4 C28 . 1.481(4) ?
C16 C17 . 1.508(5) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 O1 . 1.427(4) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
O1 C18 . 1.431(4) ?
C18 C19 . 1.491(4) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 O2 . 1.430(4) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
O2 C20 . 1.426(4) ?
C20 C21 . 1.512(4) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 N5 . 1.475(4) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 C23 . 1.510(5) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 O3 . 1.422(4) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
O3 C24 . 1.432(4) ?
C24 C25 . 1.475(5) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 O4 . 1.436(4) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
O4 C26 . 1.421(4) ?
C26 C27 . 1.499(5) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 N5 . 1.476(4) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.511(5) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 O5 . 1.423(4) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
O5 C30 . 1.422(4) ?
C30 C31 . 1.495(5) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 O6 . 1.417(4) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
O6 C32 . 1.426(4) ?
C32 C33 . 1.507(5) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 N5 . 1.473(4) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C35 . 1.380(5) ?
C34 C40 7_656 1.415(4) y
C34 H34A . 0.9500 ?
C35 C36 . 1.399(5) y
C35 H35A . 0.9500 ?
C36 C37 . 1.380(4) y
C36 H36A . 0.9500 ?
C37 C38 . 1.414(4) y
C37 H37A . 0.9500 ?
C38 C39 . 1.406(4) y
C38 C40 7_656 1.451(4) y
C39 C40 . 1.412(4) y
C39 H39A . 0.9500 ?
C40 C34 7_656 1.415(4) y
C40 C38 7_656 1.451(4) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C5 N1 C1 C2 . . -2.9(5)
Fe1 N1 C1 C2 . . 178.7(2)
N1 C1 C2 C3 . . 0.7(5)
C1 C2 C3 C4 . . 0.7(5)
C2 C3 C4 C5 . . 0.2(5)
C1 N1 C5 C4 . . 3.7(4)
Fe1 N1 C5 C4 . . -177.7(2)
C1 N1 C5 C6 . . -175.3(3)
Fe1 N1 C5 C6 . . 3.3(3)
C3 C4 C5 N1 . . -2.4(5)
C3 C4 C5 C6 . . 176.4(3)
N1 C5 C6 N2 . . -1.0(4)
C4 C5 C6 N2 . . -179.9(3)
N1 C5 C6 C7 . . 176.8(3)
C4 C5 C6 C7 . . -2.1(5)
N2 C6 C7 C8 . . 2.4(5)
C5 C6 C7 C8 . . -175.4(3)
C6 C7 C8 C9 . . -1.0(5)
C7 C8 C9 C10 . . -1.0(5)
C8 C9 C10 N2 . . 1.7(5)
C9 C10 N2 C6 . . -0.4(5)
C9 C10 N2 Fe1 . . 177.3(2)
C7 C6 N2 C10 . . -1.6(4)
C5 C6 N2 C10 . . 176.3(3)
C7 C6 N2 Fe1 . . -179.7(2)
C5 C6 N2 Fe1 . . -1.7(3)
C15 N3 C11 C12 . . -1.3(5)
Fe1 N3 C11 C12 . . -178.8(2)
N3 C11 C12 C13 . . 0.1(5)
C11 C12 C13 C14 . . 0.2(5)
C12 C13 C14 C15 . . 0.8(5)
C11 N3 C15 C15 . 2_755 -178.9(3)
Fe1 N3 C15 C15 . 2_755 -1.0(4)
C11 N3 C15 C14 . . 2.2(4)
Fe1 N3 C15 C14 . . -179.9(2)
C13 C14 C15 N3 . . -2.0(5)
C13 C14 C15 C15 . 2_755 179.2(4)
C22 N4 C16 C17 . . -71.3(4)
C28 N4 C16 C17 . . 167.2(3)
K1 N4 C16 C17 . . 47.2(3)
N4 C16 C17 O1 . . -62.5(4)
C16 C17 O1 C18 . . 178.4(3)
C16 C17 O1 K1 . . 44.5(3)
C17 O1 C18 C19 . . 168.5(3)
K1 O1 C18 C19 . . -54.0(3)
O1 C18 C19 O2 . . 66.2(3)
C18 C19 O2 C20 . . 178.2(3)
C18 C19 O2 K1 . . -44.7(3)
C19 O2 C20 C21 . . -169.3(3)
K1 O2 C20 C21 . . 53.8(3)
O2 C20 C21 N5 . . -66.6(4)
C16 N4 C22 C23 . . 165.0(3)
C28 N4 C22 C23 . . -73.7(4)
K1 N4 C22 C23 . . 45.9(3)
N4 C22 C23 O3 . . -66.0(4)
C22 C23 O3 C24 . . -176.0(3)
C22 C23 O3 K1 . . 49.5(3)
C23 O3 C24 C25 . . 176.7(3)
K1 O3 C24 C25 . . -47.4(3)
O3 C24 C25 O4 . . 62.1(4)
C24 C25 O4 C26 . . 176.0(3)
C24 C25 O4 K1 . . -46.1(3)
C25 O4 C26 C27 . . -173.6(3)
K1 O4 C26 C27 . . 49.4(4)
O4 C26 C27 N5 . . -63.2(4)
C16 N4 C28 C29 . . -74.2(4)
C22 N4 C28 C29 . . 164.2(3)
K1 N4 C28 C29 . . 45.5(3)
N4 C28 C29 O5 . . -63.8(4)
C28 C29 O5 C30 . . -176.4(3)
C28 C29 O5 K1 . . 48.3(4)
C29 O5 C30 C31 . . 173.3(3)
K1 O5 C30 C31 . . -49.3(4)
O5 C30 C31 O6 . . 66.5(5)
C30 C31 O6 C32 . . 175.7(3)
C30 C31 O6 K1 . . -48.9(4)
C31 O6 C32 C33 . . -176.6(3)
K1 O6 C32 C33 . . 49.8(4)
O6 C32 C33 N5 . . -63.4(4)
C32 C33 N5 C21 . . 162.2(3)
C32 C33 N5 C27 . . -76.5(4)
C32 C33 N5 K1 . . 43.3(4)
C20 C21 N5 C33 . . -77.4(4)
C20 C21 N5 C27 . . 161.6(3)
C20 C21 N5 K1 . . 43.1(3)
C26 C27 N5 C33 . . 163.9(3)
C26 C27 N5 C21 . . -75.3(4)
C26 C27 N5 K1 . . 42.9(3)
C40 C34 C35 C36 7_656 . 1.4(5)
C34 C35 C36 C37 . . 0.8(5)
C35 C36 C37 C38 . . -1.6(5)
C36 C37 C38 C39 . . -179.3(3)
C36 C37 C38 C40 . 7_656 0.1(5)
C37 C38 C39 C40 . . 177.4(3)
C40 C38 C39 C40 7_656 . -2.0(5)
C38 C39 C40 C34 . 7_656 -178.5(3)
C38 C39 C40 C38 . 7_656 2.0(5)
