#------------------------------------------------------------------------------
#$Date: 2019-11-25 21:59:28 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/17/4131753.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_4131753
loop_
_publ_author_name
'Wang, Lei'
'Li, Jing'
'Zhang, Li'
'Fang, Yong'
'Chen, Chao'
'Zhao, Yue'
'Song, You'
'Deng, Liang'
'Tan, Gengwen'
'Wang, Xinping'
'Power, Philip P.'
_publ_section_title
;
 Isolable Borane-Based Diradical and Triradical Fused by a Diamagnetic
 Transition Metal Ion.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17723
_journal_page_last               17726
_journal_paper_doi               10.1021/jacs.7b10141
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C138 H150 B6 Fe N6, C20 H40 K O8, 4(C4 H8 O)'
_chemical_formula_sum            'C174 H222 B6 Fe K N6 O12'
_chemical_formula_weight         2749.37
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.974(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.6500(18)
_cell_length_b                   17.6690(12)
_cell_length_c                   31.499(2)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.43
_cell_volume                     15864.7(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep 3v2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            54151
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.305
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5916
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.689
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         13930
_refine_ls_number_restraints     3379
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0940P)²+48.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12031
_reflns_number_total             13930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b10141_si_003.cif
_cod_data_source_block           2_a
_cod_original_cell_volume        15864.9(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4131753
_shelx_shelxl_version_number     2014/7
_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   0.964
_shelx_estimated_absorpt_t_max   0.971
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.21928(2) 0.7500 0.01500(13) Uani 1 2 d S TU P . .
K2 K 0.7500 0.2500 0.5000 0.0325(2) Uani 1 2 d S U P . .
N2 N 0.51779(6) 0.30335(11) 0.71706(6) 0.0176(4) Uani 1 1 d . U . . .
N3 N 0.51540(6) 0.13528(11) 0.71568(6) 0.0168(4) Uani 1 1 d . U . . .
N1 N 0.56578(7) 0.22538(11) 0.78194(6) 0.0179(4) Uani 1 1 d . U . . .
O1 O 0.77328(9) 0.40065(13) 0.49092(8) 0.0498(6) Uani 1 1 d . U . . .
C10 C 0.49078(8) 0.33972(13) 0.68213(8) 0.0199(5) Uani 1 1 d . U . . .
H10 H 0.4620 0.3163 0.6670 0.024 Uiso 1 1 calc R U . . .
O3 O 0.65475(8) 0.20785(15) 0.48624(8) 0.0540(6) Uani 1 1 d . U . . .
C6 C 0.56008(8) 0.33618(13) 0.73962(8) 0.0192(5) Uani 1 1 d . U . . .
C51 C 0.51023(8) 0.06379(13) 0.73194(7) 0.0186(5) Uani 1 1 d . U . . .
C5 C 0.58701(8) 0.29266(13) 0.77531(8) 0.0186(4) Uani 1 1 d . U . . .
O2 O 0.67920(8) 0.35121(14) 0.46000(8) 0.0537(6) Uani 1 1 d . U . . .
C47 C 0.53536(8) 0.14110(13) 0.68282(7) 0.0193(5) Uani 1 1 d . U . . .
H47 H 0.5379 0.1904 0.6716 0.023 Uiso 1 1 calc R U . . .
C9 C 0.50123(9) 0.40979(14) 0.66565(8) 0.0232(5) Uani 1 1 d . U . . .
C48 C 0.55309(9) 0.08036(14) 0.66322(8) 0.0231(5) Uani 1 1 d . U . . .
O5 O 0.28753(10) 0.46247(15) 0.69234(9) 0.0615(7) Uani 1 1 d . U . . .
C49 C 0.54639(9) 0.00755(14) 0.67998(8) 0.0254(5) Uani 1 1 d . U . . .
H49 H 0.5567 -0.0362 0.6678 0.030 Uiso 1 1 calc R U . . .
C1 C 0.59193(8) 0.17254(13) 0.80719(8) 0.0197(5) Uani 1 1 d . U . . .
H1 H 0.5773 0.1257 0.8100 0.024 Uiso 1 1 calc R U . . .
C3 C 0.65830(8) 0.25461(14) 0.82849(8) 0.0232(5) Uani 1 1 d . U . . .
H3 H 0.6890 0.2661 0.8463 0.028 Uiso 1 1 calc R U . . .
C2 C 0.63964(8) 0.18044(14) 0.83016(8) 0.0218(5) Uani 1 1 d . U . . .
C4 C 0.63284(8) 0.30927(13) 0.80171(8) 0.0213(5) Uani 1 1 d . U . . .
H4 H 0.6458 0.3582 0.8008 0.026 Uiso 1 1 calc R U . . .
C52 C 0.59107(9) 0.17966(15) 0.61855(8) 0.0249(5) Uani 1 1 d . U . . .
C29 C 0.41575(9) 0.40811(14) 0.60724(8) 0.0267(5) Uani 1 1 d . U . . .
C50 C 0.52540(9) -0.00057(14) 0.71335(8) 0.0238(5) Uani 1 1 d . U . . .
H50 H 0.5211 -0.0496 0.7240 0.029 Uiso 1 1 calc R U . . .
C39 C 0.48746(9) 0.59309(15) 0.64354(9) 0.0282(5) Uani 1 1 d . U . . .
C61 C 0.59726(10) 0.02472(15) 0.60503(8) 0.0277(5) Uani 1 1 d . U . . .
C38 C 0.47512(9) 0.53184(14) 0.61385(8) 0.0245(5) Uani 1 1 d . U . . .
C11 C 0.63937(9) 0.03372(15) 0.85014(9) 0.0276(5) Uani 1 1 d . U . . .
C20 C 0.72298(9) 0.11492(14) 0.87155(9) 0.0284(5) Uani 1 1 d . U . . .
C8 C 0.54593(9) 0.44065(14) 0.68860(8) 0.0255(5) Uani 1 1 d . U . . .
H8 H 0.5561 0.4865 0.6785 0.031 Uiso 1 1 calc R U . . .
C30 C 0.37428(9) 0.43779(15) 0.61444(9) 0.0293(5) Uani 1 1 d . U . . .
C7 C 0.57409(9) 0.40546(14) 0.72469(8) 0.0244(5) Uani 1 1 d . U . . .
H7 H 0.6033 0.4275 0.7399 0.029 Uiso 1 1 calc R U . . .
C16 C 0.60599(9) 0.02205(16) 0.87372(10) 0.0328(6) Uani 1 1 d . U . . .
C53 C 0.61609(9) 0.22948(15) 0.65168(8) 0.0257(5) Uani 1 1 d . U . . .
C43 C 0.47535(9) 0.54527(15) 0.56948(9) 0.0285(5) Uani 1 1 d . U . . .
C58 C 0.64108(10) 0.20312(16) 0.69801(9) 0.0302(6) Uani 1 1 d . U . . .
H58A H 0.6751 0.2061 0.7025 0.045 Uiso 1 1 calc R U . . .
H58B H 0.6322 0.1507 0.7019 0.045 Uiso 1 1 calc R U . . .
H58C H 0.6321 0.2356 0.7196 0.045 Uiso 1 1 calc R U . . .
C28 C 0.73639(10) 0.15974(18) 0.79836(10) 0.0380(6) Uani 1 1 d . U . . .
H28A H 0.7444 0.2127 0.7949 0.057 Uiso 1 1 calc R U . . .
H28B H 0.7023 0.1534 0.7880 0.057 Uiso 1 1 calc R U . . .
H28C H 0.7514 0.1274 0.7809 0.057 Uiso 1 1 calc R U . . .
C25 C 0.75342(9) 0.13777(15) 0.84641(10) 0.0328(6) Uani 1 1 d . U . . .
C66 C 0.56543(11) -0.02577(16) 0.57708(9) 0.0333(6) Uani 1 1 d . U . . .
C40 C 0.50138(10) 0.66215(15) 0.62954(10) 0.0331(6) Uani 1 1 d . U . . .
H40 H 0.5092 0.7028 0.6500 0.040 Uiso 1 1 calc R U . . .
C21 C 0.74395(10) 0.09551(16) 0.91629(10) 0.0349(6) Uani 1 1 d . U . . .
C12 C 0.64452(10) -0.02388(16) 0.82077(10) 0.0365(6) Uani 1 1 d . U . . .
C42 C 0.49035(10) 0.61411(17) 0.55712(10) 0.0339(6) Uani 1 1 d . U . . .
H42 H 0.4912 0.6209 0.5274 0.041 Uiso 1 1 calc R U . . .
C57 C 0.57253(10) 0.21014(16) 0.57572(9) 0.0321(6) Uani 1 1 d . U . . .
C62 C 0.64557(10) 0.01098(15) 0.61151(9) 0.0309(6) Uani 1 1 d . U . . .
C31 C 0.33139(10) 0.40202(17) 0.59708(10) 0.0381(6) Uani 1 1 d . U . . .
H31 H 0.3041 0.4227 0.6029 0.046 Uiso 1 1 calc R U . . .
C34 C 0.41186(11) 0.34068(16) 0.58251(9) 0.0341(6) Uani 1 1 d . U . . .
C33 C 0.36796(12) 0.30760(18) 0.56473(10) 0.0443(7) Uani 1 1 d . U . . .
H33 H 0.3659 0.2632 0.5473 0.053 Uiso 1 1 calc R U . . .
C44 C 0.48525(11) 0.58920(16) 0.69101(9) 0.0362(6) Uani 1 1 d . U . . .
H44A H 0.4769 0.5377 0.6976 0.054 Uiso 1 1 calc R U . . .
H44B H 0.4615 0.6248 0.6953 0.054 Uiso 1 1 calc R U . . .
H44C H 0.5159 0.6025 0.7108 0.054 Uiso 1 1 calc R U . . .
C54 C 0.61988(10) 0.30599(16) 0.64240(10) 0.0350(6) Uani 1 1 d . U . . .
H54 H 0.6364 0.3386 0.6654 0.042 Uiso 1 1 calc R U . . .
C15 C 0.58126(10) -0.04613(18) 0.86927(11) 0.0433(7) Uani 1 1 d . U . . .
H15 H 0.5599 -0.0538 0.8865 0.052 Uiso 1 1 calc R U . . .
C65 C 0.58167(12) -0.08487(17) 0.55603(10) 0.0405(7) Uani 1 1 d . U . . .
H65 H 0.5595 -0.1166 0.5364 0.049 Uiso 1 1 calc R U . . .
C32 C 0.32720(11) 0.33737(18) 0.57168(10) 0.0438(7) Uani 1 1 d . U . . .
B3 B 0.58027(10) 0.09440(17) 0.62879(9) 0.0250(6) Uani 1 1 d . U . . .
C64 C 0.62891(12) -0.09887(17) 0.56276(11) 0.0422(7) Uani 1 1 d . U . . .
C41 C 0.50407(9) 0.67315(16) 0.58668(10) 0.0342(6) Uani 1 1 d . U . . .
C67 C 0.68206(10) 0.06133(18) 0.64101(10) 0.0391(6) Uani 1 1 d . U . . .
H67A H 0.7134 0.0452 0.6399 0.059 Uiso 1 1 calc R U . . .
H67B H 0.6799 0.0576 0.6714 0.059 Uiso 1 1 calc R U . . .
H67C H 0.6767 0.1138 0.6309 0.059 Uiso 1 1 calc R U . . .
C22 C 0.79211(11) 0.09929(17) 0.93444(12) 0.0453(8) Uani 1 1 d . U . . .
H22 H 0.8050 0.0870 0.9647 0.054 Uiso 1 1 calc R U . . .
C55 C 0.60038(11) 0.33610(17) 0.60082(10) 0.0383(6) Uani 1 1 d . U . . .
C19 C 0.59428(11) 0.08155(19) 0.90327(11) 0.0427(7) Uani 1 1 d . U . . .
H19A H 0.5611 0.0955 0.8921 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6139 0.1263 0.9036 0.064 Uiso 1 1 calc R U . . .
H19C H 0.6002 0.0615 0.9333 0.064 Uiso 1 1 calc R U . . .
B1 B 0.66757(10) 0.11098(17) 0.85158(9) 0.0248(5) Uani 1 1 d . U . . .
C35 C 0.37565(10) 0.50682(17) 0.64275(10) 0.0370(6) Uani 1 1 d . U . . .
H35A H 0.3437 0.5200 0.6432 0.056 Uiso 1 1 calc R U . . .
H35B H 0.3894 0.5492 0.6306 0.056 Uiso 1 1 calc R U . . .
H35C H 0.3947 0.4962 0.6729 0.056 Uiso 1 1 calc R U . . .
C63 C 0.66056(12) -0.05059(17) 0.59111(11) 0.0397(7) Uani 1 1 d . U . . .
H63 H 0.6932 -0.0598 0.5967 0.048 Uiso 1 1 calc R U . . .
B2 B 0.46446(10) 0.44918(16) 0.62879(9) 0.0245(5) Uani 1 1 d . U . . .
C56 C 0.57740(11) 0.28658(17) 0.56787(10) 0.0392(7) Uani 1 1 d . U . . .
H56 H 0.5645 0.3056 0.5389 0.047 Uiso 1 1 calc R U . . .
C26 C 0.71424(12) 0.0726(2) 0.94609(11) 0.0473(7) Uani 1 1 d . U . . .
H26A H 0.7344 0.0640 0.9760 0.071 Uiso 1 1 calc R U . . .
H26B H 0.6972 0.0260 0.9349 0.071 Uiso 1 1 calc R U . . .
H26C H 0.6918 0.1131 0.9467 0.071 Uiso 1 1 calc R U . . .
C60 C 0.54483(13) 0.1613(2) 0.53808(10) 0.0486(8) Uani 1 1 d . U . . .
H60A H 0.5141 0.1498 0.5424 0.073 Uiso 1 1 calc R U . . .
H60B H 0.5619 0.1140 0.5373 0.073 Uiso 1 1 calc R U . . .
H60C H 0.5406 0.1884 0.5101 0.073 Uiso 1 1 calc R U . . .
C23 C 0.82191(10) 0.12052(18) 0.90967(12) 0.0463(8) Uani 1 1 d . U . . .
C46 C 0.45975(12) 0.48507(19) 0.53457(9) 0.0410(7) Uani 1 1 d . U . . .
H46A H 0.4590 0.5062 0.5056 0.062 Uiso 1 1 calc R U . . .
H46B H 0.4283 0.4674 0.5342 0.062 Uiso 1 1 calc R U . . .
H46C H 0.4818 0.4425 0.5412 0.062 Uiso 1 1 calc R U . . .
C69 C 0.51297(11) -0.01733(19) 0.56758(10) 0.0421(7) Uani 1 1 d . U . . .
H69A H 0.4997 -0.0022 0.5367 0.063 Uiso 1 1 calc R U . . .
H69B H 0.5058 0.0214 0.5871 0.063 Uiso 1 1 calc R U . . .
H69C H 0.4993 -0.0657 0.5728 0.063 Uiso 1 1 calc R U . . .
C13 C 0.61818(12) -0.09036(18) 0.81667(12) 0.0468(7) Uani 1 1 d . U . . .
H13 H 0.6221 -0.1283 0.7966 0.056 Uiso 1 1 calc R U . . .
C24 C 0.80197(10) 0.13923(18) 0.86577(12) 0.0436(7) Uani 1 1 d . U . . .
H24 H 0.8219 0.1535 0.8482 0.052 Uiso 1 1 calc R U . . .
C37 C 0.45385(12) 0.30164(18) 0.57377(11) 0.0451(7) Uani 1 1 d . U . . .
H37A H 0.4567 0.2504 0.5862 0.068 Uiso 1 1 calc R U . . .
H37B H 0.4823 0.3305 0.5876 0.068 Uiso 1 1 calc R U . . .
H37C H 0.4497 0.2987 0.5419 0.068 Uiso 1 1 calc R U . . .
C71 C 0.73788(15) 0.44112(19) 0.45965(12) 0.0565(9) Uani 1 1 d . U . . .
H71A H 0.7363 0.4237 0.4294 0.068 Uiso 1 1 calc R U . . .
H71B H 0.7452 0.4959 0.4616 0.068 Uiso 1 1 calc R U . . .
C14 C 0.58661(11) -0.10246(18) 0.84103(12) 0.0482(8) Uani 1 1 d . U . . .
C17 C 0.67601(13) -0.0129(2) 0.79096(13) 0.0518(8) Uani 1 1 d . U . . .
H17A H 0.6785 -0.0606 0.7759 0.078 Uiso 1 1 calc R U . . .
H17B H 0.7072 0.0029 0.8086 0.078 Uiso 1 1 calc R U . . .
H17C H 0.6627 0.0261 0.7690 0.078 Uiso 1 1 calc R U . . .
C59 C 0.60348(15) 0.41974(19) 0.59188(14) 0.0575(9) Uani 1 1 d . U . . .
H59A H 0.6078 0.4269 0.5624 0.086 Uiso 1 1 calc R U . . .
H59B H 0.6302 0.4417 0.6141 0.086 Uiso 1 1 calc R U . . .
H59C H 0.5745 0.4448 0.5934 0.086 Uiso 1 1 calc R U . . .
C68 C 0.64546(15) -0.1644(2) 0.54007(15) 0.0620(10) Uani 1 1 d . U . . .
H68A H 0.6187 -0.1966 0.5259 0.093 Uiso 1 1 calc R U . . .
H68B H 0.6686 -0.1940 0.5619 0.093 Uiso 1 1 calc R U . . .
H68C H 0.6598 -0.1449 0.5177 0.093 Uiso 1 1 calc R U . . .
C45 C 0.52116(12) 0.74731(19) 0.57299(13) 0.0493(8) Uani 1 1 d . U . . .
H45A H 0.4996 0.7879 0.5756 0.074 Uiso 1 1 calc R U . . .
H45B H 0.5224 0.7438 0.5423 0.074 Uiso 1 1 calc R U . . .
H45C H 0.5526 0.7584 0.5922 0.074 Uiso 1 1 calc R U . . .
C79 C 0.25814(15) 0.4077(3) 0.70373(15) 0.0679(10) Uani 1 1 d . U . . .
H79A H 0.2576 0.3606 0.6866 0.081 Uiso 1 1 calc R U . . .
H79B H 0.2257 0.4270 0.6981 0.081 Uiso 1 1 calc R U . . .
C70 C 0.81935(15) 0.4135(2) 0.48682(13) 0.0591(9) Uani 1 1 d . U . . .
H70A H 0.8267 0.4683 0.4897 0.071 Uiso 1 1 calc R U . . .
H70B H 0.8213 0.3964 0.4575 0.071 Uiso 1 1 calc R U . . .
C75 C 0.64702(13) 0.1286(2) 0.47837(14) 0.0613(9) Uani 1 1 d . U . . .
H75A H 0.6512 0.1152 0.4492 0.074 Uiso 1 1 calc R U . . .
H75B H 0.6146 0.1154 0.4784 0.074 Uiso 1 1 calc R U . . .
C72 C 0.69223(15) 0.4277(2) 0.46911(14) 0.0612(9) Uani 1 1 d . U . . .
H72A H 0.6950 0.4392 0.5005 0.073 Uiso 1 1 calc R U . . .
H72B H 0.6680 0.4613 0.4505 0.073 Uiso 1 1 calc R U . . .
C27 C 0.87462(12) 0.1235(2) 0.92974(16) 0.0672(11) Uani 1 1 d . U . . .
H27A H 0.8904 0.1173 0.9064 0.101 Uiso 1 1 calc R U . . .
H27B H 0.8842 0.0828 0.9515 0.101 Uiso 1 1 calc R U . . .
H27C H 0.8833 0.1725 0.9443 0.101 Uiso 1 1 calc R U . . .
C36 C 0.28055(14) 0.2995(2) 0.55287(14) 0.0661(11) Uani 1 1 d . U . . .
H36A H 0.2695 0.2780 0.5769 0.099 Uiso 1 1 calc R U . . .
H36B H 0.2839 0.2589 0.5327 0.099 Uiso 1 1 calc R U . . .
H36C H 0.2578 0.3367 0.5367 0.099 Uiso 1 1 calc R U . . .
C76 C 0.29978(16) 0.5137(3) 0.72820(14) 0.0681(10) Uani 1 1 d . U . . .
H76A H 0.2769 0.5558 0.7234 0.082 Uiso 1 1 calc R U . . .
H76B H 0.3313 0.5352 0.7310 0.082 Uiso 1 1 calc R U . . .
C74 C 0.62356(14) 0.2534(3) 0.45375(16) 0.0704(10) Uani 1 1 d . U . . .
H74A H 0.5907 0.2421 0.4531 0.084 Uiso 1 1 calc R U . . .
H74B H 0.6277 0.2426 0.4242 0.084 Uiso 1 1 calc R U . . .
C78 C 0.27975(16) 0.3934(3) 0.75283(15) 0.0721(11) Uani 1 1 d . U . . .
H78A H 0.2557 0.3766 0.7672 0.086 Uiso 1 1 calc R U . . .
H78B H 0.3048 0.3547 0.7577 0.086 Uiso 1 1 calc R U . . .
C18 C 0.55767(15) -0.1746(2) 0.83536(16) 0.0702(11) Uani 1 1 d . U . . .
H18A H 0.5365 -0.1765 0.8054 0.105 Uiso 1 1 calc R U . . .
H18B H 0.5392 -0.1752 0.8568 0.105 Uiso 1 1 calc R U . . .
H18C H 0.5786 -0.2185 0.8402 0.105 Uiso 1 1 calc R U . . .
C77 C 0.29959(16) 0.4699(3) 0.77019(15) 0.0718(11) Uani 1 1 d . U . . .
H77A H 0.3317 0.4649 0.7901 0.086 Uiso 1 1 calc R U . . .
H77B H 0.2795 0.4952 0.7863 0.086 Uiso 1 1 calc R U . . .
C73 C 0.63423(14) 0.3339(3) 0.46524(16) 0.0713(10) Uani 1 1 d . U . . .
H73A H 0.6102 0.3666 0.4457 0.086 Uiso 1 1 calc R U . . .
H73B H 0.6339 0.3431 0.4962 0.086 Uiso 1 1 calc R U . . .
O6 O 0.17130(18) 0.2958(3) 0.7273(2) 0.1428(15) Uani 1 1 d . U . . .
C82 C 0.0898(2) 0.3059(4) 0.7000(3) 0.1181(19) Uani 1 1 d . U . . .
H82A H 0.0816 0.3425 0.7204 0.142 Uiso 1 1 calc R U . . .
H82B H 0.0638 0.3025 0.6725 0.142 Uiso 1 1 calc R U . . .
C80 C 0.1519(3) 0.2295(4) 0.7397(3) 0.1260(19) Uani 1 1 d . U . . .
H80A H 0.1593 0.2265 0.7723 0.151 Uiso 1 1 calc R U . . .
H80B H 0.1654 0.1845 0.7291 0.151 Uiso 1 1 calc R U . . .
C81 C 0.1019(3) 0.2314(5) 0.7206(3) 0.151(2) Uani 1 1 d . U . . .
H81A H 0.0856 0.2234 0.7438 0.181 Uiso 1 1 calc R U . . .
H81B H 0.0922 0.1909 0.6983 0.181 Uiso 1 1 calc R U . . .
C83 C 0.1360(3) 0.3259(5) 0.6906(3) 0.146(2) Uani 1 1 d . U . . .
H83A H 0.1380 0.3027 0.6626 0.176 Uiso 1 1 calc R U . . .
H83B H 0.1393 0.3815 0.6886 0.176 Uiso 1 1 calc R U . . .
O4A O 0.7687(3) 0.2919(4) 0.58525(19) 0.0955(14) Uani 0.555(4) 1 d D U P A 1
C84A C 0.7571(4) 0.2835(5) 0.6521(3) 0.0912(18) Uani 0.555(4) 1 d D U P A 1
H84A H 0.7798 0.2907 0.6814 0.109 Uiso 0.555(4) 1 calc R U P A 1
H84B H 0.7309 0.2518 0.6558 0.109 Uiso 0.555(4) 1 calc R U P A 1
C85A C 0.7400(3) 0.3540(5) 0.6338(3) 0.0815(16) Uani 0.555(4) 1 d D U P A 1
H85A H 0.7486 0.3948 0.6561 0.098 Uiso 0.555(4) 1 calc R U P A 1
H85B H 0.7055 0.3530 0.6216 0.098 Uiso 0.555(4) 1 calc R U P A 1
C86A C 0.7633(4) 0.3652(5) 0.5985(3) 0.0764(15) Uani 0.555(4) 1 d D U P A 1
H86A H 0.7434 0.3953 0.5739 0.092 Uiso 0.555(4) 1 calc R U P A 1
H86B H 0.7940 0.3906 0.6099 0.092 Uiso 0.555(4) 1 calc R U P A 1
C87A C 0.7791(4) 0.2482(5) 0.6231(3) 0.0870(17) Uani 0.555(4) 1 d D U P A 1
H87A H 0.8134 0.2458 0.6365 0.104 Uiso 0.555(4) 1 calc R U P A 1
H87B H 0.7670 0.1961 0.6163 0.104 Uiso 0.555(4) 1 calc R U P A 1
O4B O 0.7286(3) 0.3135(4) 0.5727(2) 0.0818(14) Uani 0.445(4) 1 d D U P A 2
C84B C 0.7781(4) 0.3161(7) 0.6426(4) 0.103(2) Uani 0.445(4) 1 d D U P A 2
H84C H 0.8050 0.2979 0.6325 0.124 Uiso 0.445(4) 1 calc R U P A 2
H84D H 0.7895 0.3406 0.6719 0.124 Uiso 0.445(4) 1 calc R U P A 2
C85B C 0.7453(5) 0.3664(5) 0.6090(4) 0.103(2) Uani 0.445(4) 1 d D U P A 2
H85C H 0.7193 0.3858 0.6200 0.123 Uiso 0.445(4) 1 calc R U P A 2
H85D H 0.7622 0.4096 0.6003 0.123 Uiso 0.445(4) 1 calc R U P A 2
C86B C 0.7167(4) 0.2519(5) 0.5954(3) 0.0766(16) Uani 0.445(4) 1 d D U P A 2
H86C H 0.7240 0.2039 0.5825 0.092 Uiso 0.445(4) 1 calc R U P A 2
H86D H 0.6826 0.2528 0.5927 0.092 Uiso 0.445(4) 1 calc R U P A 2
C87B C 0.7431(4) 0.2560(7) 0.6418(3) 0.0869(19) Uani 0.445(4) 1 d D U P A 2
H87C H 0.7586 0.2072 0.6522 0.104 Uiso 0.445(4) 1 calc R U P A 2
H87D H 0.7224 0.2699 0.6605 0.104 Uiso 0.445(4) 1 calc R U P A 2
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'
B B 0.0013 0.0007 '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
N1 Fe1 N1 173.62(12) . 2_656
N1 Fe1 N3 96.30(8) . 2_656
N1 Fe1 N3 88.54(8) 2_656 2_656
N1 Fe1 N3 88.54(8) . .
N1 Fe1 N3 96.30(8) 2_656 .
N3 Fe1 N3 81.72(11) 2_656 .
N1 Fe1 N2 81.59(8) . .
N1 Fe1 N2 93.56(8) 2_656 .
N3 Fe1 N2 177.89(8) 2_656 .
N3 Fe1 N2 98.27(8) . .
N1 Fe1 N2 93.56(8) . 2_656
N1 Fe1 N2 81.60(8) 2_656 2_656
N3 Fe1 N2 98.28(8) 2_656 2_656
N3 Fe1 N2 177.89(8) . 2_656
N2 Fe1 N2 81.80(11) . 2_656
O4A K2 O4A 180.0(3) 7_656 .
O4B K2 O4B 180.0 . 7_656
O4A K2 O2 78.58(16) 7_656 .
O4A K2 O2 101.42(16) . .
O4B K2 O2 78.38(17) . .
O4B K2 O2 101.62(17) 7_656 .
O4A K2 O2 101.42(16) 7_656 7_656
O4A K2 O2 78.58(16) . 7_656
O4B K2 O2 101.63(17) . 7_656
O4B K2 O2 78.37(17) 7_656 7_656
O2 K2 O2 180.0 . 7_656
O4A K2 O1 98.59(16) 7_656 .
O4A K2 O1 81.42(16) . .
O4B K2 O1 79.49(15) . .
O4B K2 O1 100.50(15) 7_656 .
O2 K2 O1 61.08(8) . .
O2 K2 O1 118.92(8) 7_656 .
O4A K2 O1 81.42(16) 7_656 7_656
O4A K2 O1 98.58(16) . 7_656
O4B K2 O1 100.50(15) . 7_656
O4B K2 O1 79.50(15) 7_656 7_656
O2 K2 O1 118.92(8) . 7_656
O2 K2 O1 61.08(8) 7_656 7_656
O1 K2 O1 180.00(11) . 7_656
O4A K2 O3 98.52(17) 7_656 7_656
O4A K2 O3 81.48(17) . 7_656
O4B K2 O3 102.22(17) . 7_656
O4B K2 O3 77.78(17) 7_656 7_656
O2 K2 O3 119.74(8) . 7_656
O2 K2 O3 60.26(8) 7_656 7_656
O1 K2 O3 60.01(8) . 7_656
O1 K2 O3 119.99(8) 7_656 7_656
O4A K2 O3 81.48(17) 7_656 .
O4A K2 O3 98.52(17) . .
O4B K2 O3 77.78(17) . .
O4B K2 O3 102.22(17) 7_656 .
O2 K2 O3 60.26(8) . .
O2 K2 O3 119.74(8) 7_656 .
O1 K2 O3 119.99(8) . .
O1 K2 O3 60.01(8) 7_656 .
O3 K2 O3 180.0 7_656 .
O4B K2 C86B 156.61(17) . 7_656
O4B K2 C86B 23.39(17) 7_656 7_656
O2 K2 C86B 88.44(19) . 7_656
O2 K2 C86B 91.6(2) 7_656 7_656
O1 K2 C86B 77.21(15) . 7_656
O1 K2 C86B 102.79(15) 7_656 7_656
O3 K2 C86B 67.64(17) 7_656 7_656
O3 K2 C86B 112.36(17) . 7_656
C10 N2 C6 118.3(2) . .
C10 N2 Fe1 127.73(16) . .
C6 N2 Fe1 112.46(15) . .
C47 N3 C51 118.40(19) . .
C47 N3 Fe1 126.22(16) . .
C51 N3 Fe1 114.78(14) . .
C1 N1 C5 118.53(19) . .
C1 N1 Fe1 127.62(16) . .
C5 N1 Fe1 113.79(15) . .
C71 O1 C70 113.6(3) . .
C71 O1 K2 113.3(2) . .
C70 O1 K2 115.7(2) . .
N2 C10 C9 125.7(2) . .
N2 C10 H10 117.1 . .
C9 C10 H10 117.1 . .
C74 O3 C75 112.8(3) . .
C74 O3 K2 112.6(2) . .
C75 O3 K2 112.9(2) . .
N2 C6 C5 114.4(2) . .
N2 C6 C7 119.9(2) . .
C5 C6 C7 125.6(2) . .
N3 C51 C50 120.1(2) . .
N3 C51 C51 114.09(12) . 2_656
C50 C51 C51 125.80(14) . 2_656
N1 C5 C6 113.9(2) . .
N1 C5 C4 119.4(2) . .
C6 C5 C4 126.5(2) . .
C72 O2 C73 113.3(3) . .
C72 O2 K2 113.1(2) . .
C73 O2 K2 115.1(2) . .
N3 C47 C48 125.5(2) . .
N3 C47 H47 117.2 . .
C48 C47 H47 117.2 . .
C10 C9 C8 114.5(2) . .
C10 C9 B2 119.9(2) . .
C8 C9 B2 125.4(2) . .
C47 C48 C49 114.7(2) . .
C47 C48 B3 121.1(2) . .
C49 C48 B3 124.1(2) . .
C79 O5 C76 106.1(3) . .
C50 C49 C48 121.2(2) . .
C50 C49 H49 119.4 . .
C48 C49 H49 119.4 . .
N1 C1 C2 125.2(2) . .
N1 C1 H1 117.4 . .
C2 C1 H1 117.4 . .
C4 C3 C2 121.2(2) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C1 C2 C3 114.6(2) . .
C1 C2 B1 119.5(2) . .
C3 C2 B1 125.7(2) . .
C3 C4 C5 119.6(2) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C53 C52 C57 117.1(2) . .
C53 C52 B3 122.4(2) . .
C57 C52 B3 120.4(2) . .
C34 C29 C30 117.4(3) . .
C34 C29 B2 123.2(2) . .
C30 C29 B2 119.4(2) . .
C49 C50 C51 120.0(2) . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C40 C39 C38 120.4(2) . .
C40 C39 C44 116.6(2) . .
C38 C39 C44 123.0(2) . .
C62 C61 C66 117.3(2) . .
C62 C61 B3 120.3(2) . .
C66 C61 B3 122.4(2) . .
C39 C38 C43 117.0(2) . .
C39 C38 B2 122.9(2) . .
C43 C38 B2 120.0(2) . .
C16 C11 C12 117.3(3) . .
C16 C11 B1 123.4(2) . .
C12 C11 B1 119.0(2) . .
C25 C20 C21 117.0(2) . .
C25 C20 B1 122.7(2) . .
C21 C20 B1 120.3(2) . .
C7 C8 C9 121.2(2) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C31 C30 C29 120.7(3) . .
C31 C30 C35 118.3(3) . .
C29 C30 C35 120.9(2) . .
C8 C7 C6 120.3(2) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C15 C16 C11 120.0(3) . .
C15 C16 C19 117.4(3) . .
C11 C16 C19 122.6(3) . .
C54 C53 C52 120.4(2) . .
C54 C53 C58 117.0(2) . .
C52 C53 C58 122.6(2) . .
C42 C43 C38 120.8(3) . .
C42 C43 C46 118.1(2) . .
C38 C43 C46 121.1(2) . .
C53 C58 H58A 109.5 . .
C53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C25 C20 120.0(3) . .
C24 C25 C28 116.9(3) . .
C20 C25 C28 123.1(2) . .
C65 C66 C61 120.7(3) . .
C65 C66 C69 116.9(3) . .
C61 C66 C69 122.4(2) . .
C41 C40 C39 122.0(3) . .
C41 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
C22 C21 C20 121.2(3) . .
C22 C21 C26 117.9(3) . .
C20 C21 C26 120.8(2) . .
C13 C12 C11 120.6(3) . .
C13 C12 C17 118.5(3) . .
C11 C12 C17 120.9(3) . .
C41 C42 C43 122.0(3) . .
C41 C42 H42 119.0 . .
C43 C42 H42 119.0 . .
C56 C57 C52 120.5(3) . .
C56 C57 C60 118.4(3) . .
C52 C57 C60 121.0(3) . .
C63 C62 C61 120.4(3) . .
C63 C62 C67 118.5(3) . .
C61 C62 C67 121.0(2) . .
C32 C31 C30 122.1(3) . .
C32 C31 H31 119.0 . .
C30 C31 H31 119.0 . .
C33 C34 C29 120.0(3) . .
C33 C34 C37 117.3(3) . .
C29 C34 C37 122.6(3) . .
C32 C33 C34 122.3(3) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C39 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C39 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C55 C54 C53 122.3(3) . .
C55 C54 H54 118.9 . .
C53 C54 H54 118.9 . .
C14 C15 C16 122.6(3) . .
C14 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C64 C65 C66 122.1(3) . .
C64 C65 H65 119.0 . .
C66 C65 H65 119.0 . .
C31 C32 C33 117.5(3) . .
C31 C32 C36 121.5(3) . .
C33 C32 C36 121.0(3) . .
C48 B3 C52 118.0(2) . .
C48 B3 C61 120.1(2) . .
C52 B3 C61 122.0(2) . .
C65 C64 C63 117.7(3) . .
C65 C64 C68 120.8(3) . .
C63 C64 C68 121.5(3) . .
C42 C41 C40 117.7(3) . .
C42 C41 C45 121.5(3) . .
C40 C41 C45 120.9(3) . .
C62 C67 H67A 109.5 . .
C62 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C62 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C23 C22 C21 121.8(3) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C54 C55 C56 117.2(3) . .
C54 C55 C59 121.4(3) . .
C56 C55 C59 121.4(3) . .
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 . .
C2 B1 C20 120.9(2) . .
C2 B1 C11 117.3(2) . .
C20 B1 C11 121.7(2) . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C64 C63 C62 121.9(3) . .
C64 C63 H63 119.1 . .
C62 C63 H63 119.1 . .
C9 B2 C29 119.4(2) . .
C9 B2 C38 119.0(2) . .
C29 B2 C38 121.5(2) . .
C55 C56 C57 122.4(3) . .
C55 C56 H56 118.8 . .
C57 C56 H56 118.8 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C22 C23 C24 117.7(3) . .
C22 C23 C27 121.3(3) . .
C24 C23 C27 121.0(3) . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C14 C13 C12 121.7(3) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C23 C24 C25 122.3(3) . .
C23 C24 H24 118.8 . .
C25 C24 H24 118.8 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O1 C71 C72 108.8(3) . .
O1 C71 H71A 109.9 . .
C72 C71 H71A 109.9 . .
O1 C71 H71B 109.9 . .
C72 C71 H71B 109.9 . .
H71A C71 H71B 108.3 . .
C15 C14 C13 117.7(3) . .
C15 C14 C18 121.5(4) . .
C13 C14 C18 120.8(4) . .
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 . .
C55 C59 H59A 109.5 . .
C55 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C55 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C64 C68 H68A 109.5 . .
C64 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C64 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C41 C45 H45A 109.5 . .
C41 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C41 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O5 C79 C78 104.8(4) . .
O5 C79 H79A 110.8 . .
C78 C79 H79A 110.8 . .
O5 C79 H79B 110.8 . .
C78 C79 H79B 110.8 . .
H79A C79 H79B 108.9 . .
O1 C70 C75 108.8(3) . 7_656
O1 C70 H70A 109.9 . .
C75 C70 H70A 109.9 7_656 .
O1 C70 H70B 109.9 . .
C75 C70 H70B 109.9 7_656 .
H70A C70 H70B 108.3 . .
O3 C75 C70 108.9(3) . 7_656
O3 C75 H75A 109.9 . .
C70 C75 H75A 109.9 7_656 .
O3 C75 H75B 109.9 . .
C70 C75 H75B 109.9 7_656 .
H75A C75 H75B 108.3 . .
O2 C72 C71 109.0(3) . .
O2 C72 H72A 109.9 . .
C71 C72 H72A 109.9 . .
O2 C72 H72B 109.9 . .
C71 C72 H72B 109.9 . .
H72A C72 H72B 108.3 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C32 C36 H36A 109.5 . .
C32 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C32 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O5 C76 C77 107.7(4) . .
O5 C76 H76A 110.2 . .
C77 C76 H76A 110.2 . .
O5 C76 H76B 110.2 . .
C77 C76 H76B 110.2 . .
H76A C76 H76B 108.5 . .
O3 C74 C73 108.3(4) . .
O3 C74 H74A 110.0 . .
C73 C74 H74A 110.0 . .
O3 C74 H74B 110.0 . .
C73 C74 H74B 110.0 . .
H74A C74 H74B 108.4 . .
C77 C78 C79 103.4(4) . .
C77 C78 H78A 111.1 . .
C79 C78 H78A 111.1 . .
C77 C78 H78B 111.1 . .
C79 C78 H78B 111.1 . .
H78A C78 H78B 109.0 . .
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 . .
C78 C77 C76 103.5(4) . .
C78 C77 H77A 111.1 . .
C76 C77 H77A 111.1 . .
C78 C77 H77B 111.1 . .
C76 C77 H77B 111.1 . .
H77A C77 H77B 109.0 . .
O2 C73 C74 108.8(3) . .
O2 C73 H73A 109.9 . .
C74 C73 H73A 109.9 . .
O2 C73 H73B 109.9 . .
C74 C73 H73B 109.9 . .
H73A C73 H73B 108.3 . .
C80 O6 C83 105.7(6) . .
C81 C82 C83 99.9(7) . .
C81 C82 H82A 111.8 . .
C83 C82 H82A 111.8 . .
C81 C82 H82B 111.8 . .
C83 C82 H82B 111.8 . .
H82A C82 H82B 109.5 . .
O6 C80 C81 108.5(6) . .
O6 C80 H80A 110.0 . .
C81 C80 H80A 110.0 . .
O6 C80 H80B 110.0 . .
C81 C80 H80B 110.0 . .
H80A C80 H80B 108.4 . .
C80 C81 C82 107.7(6) . .
C80 C81 H81A 110.2 . .
C82 C81 H81A 110.2 . .
C80 C81 H81B 110.2 . .
C82 C81 H81B 110.2 . .
H81A C81 H81B 108.5 . .
O6 C83 C82 104.7(7) . .
O6 C83 H83A 110.8 . .
C82 C83 H83A 110.8 . .
O6 C83 H83B 110.8 . .
C82 C83 H83B 110.8 . .
H83A C83 H83B 108.9 . .
C87A O4A C86A 106.2(6) . .
C87A O4A K2 130.1(5) . .
C86A O4A K2 123.3(5) . .
C87A C84A C85A 107.8(6) . .
C87A C84A H84A 110.2 . .
C85A C84A H84A 110.2 . .
C87A C84A H84B 110.2 . .
C85A C84A H84B 110.2 . .
H84A C84A H84B 108.5 . .
C84A C85A C86A 103.7(6) . .
C84A C85A H85A 111.0 . .
C86A C85A H85A 111.0 . .
C84A C85A H85B 111.0 . .
C86A C85A H85B 111.0 . .
H85A C85A H85B 109.0 . .
O4A C86A C85A 102.8(6) . .
O4A C86A H86A 111.2 . .
C85A C86A H86A 111.2 . .
O4A C86A H86B 111.2 . .
C85A C86A H86B 111.2 . .
H86A C86A H86B 109.1 . .
O4A C87A C84A 106.3(6) . .
O4A C87A H87A 110.5 . .
C84A C87A H87A 110.5 . .
O4A C87A H87B 110.5 . .
C84A C87A H87B 110.5 . .
H87A C87A H87B 108.7 . .
C86B O4B C85B 100.2(6) . .
C86B O4B K2 104.8(5) . .
C85B O4B K2 143.4(8) . .
C87B C84B C85B 95.5(7) . .
C87B C84B H84C 112.6 . .
C85B C84B H84C 112.6 . .
C87B C84B H84D 112.6 . .
C85B C84B H84D 112.6 . .
H84C C84B H84D 110.1 . .
O4B C85B C84B 100.7(8) . .
O4B C85B H85C 111.6 . .
C84B C85B H85C 111.6 . .
O4B C85B H85D 111.6 . .
C84B C85B H85D 111.6 . .
H85C C85B H85D 109.4 . .
O4B C86B C87B 109.4(6) . .
O4B C86B H86C 109.8 . .
C87B C86B H86C 109.8 . .
O4B C86B H86D 109.8 . .
C87B C86B H86D 109.8 . .
H86C C86B H86D 108.2 . .
C86B C87B C84B 103.5(8) . .
C86B C87B H87C 111.1 . .
C84B C87B H87C 111.1 . .
C86B C87B H87D 111.1 . .
C84B C87B H87D 111.1 . .
H87C C87B H87D 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.9358(19) .
Fe1 N1 1.9359(19) 2_656
Fe1 N3 1.9625(19) 2_656
Fe1 N3 1.9627(19) .
Fe1 N2 1.9653(19) .
Fe1 N2 1.9653(19) 2_656
K2 O4A 2.692(6) 7_656
K2 O4A 2.692(6) .
K2 O4B 2.775(7) .
K2 O4B 2.775(7) 7_656
K2 O2 2.782(2) .
K2 O2 2.782(2) 7_656
K2 O1 2.784(2) .
K2 O1 2.784(2) 7_656
K2 O3 2.836(2) 7_656
K2 O3 2.836(2) .
K2 C86B 3.413(9) 7_656
N2 C10 1.334(3) .
N2 C6 1.387(3) .
N3 C47 1.330(3) .
N3 C51 1.387(3) .
N1 C1 1.329(3) .
N1 C5 1.388(3) .
O1 C71 1.419(4) .
O1 C70 1.425(5) .
C10 C9 1.410(3) .
C10 H10 0.9500 .
O3 C74 1.425(5) .
O3 C75 1.430(5) .
C6 C5 1.414(3) .
C6 C7 1.414(3) .
C51 C50 1.408(3) .
C51 C51 1.429(5) 2_656
C5 C4 1.415(3) .
O2 C72 1.414(5) .
O2 C73 1.421(5) .
C47 C48 1.410(3) .
C47 H47 0.9500 .
C9 C8 1.432(4) .
C9 B2 1.525(4) .
C48 C49 1.425(4) .
C48 B3 1.539(4) .
O5 C79 1.414(5) .
O5 C76 1.415(5) .
C49 C50 1.369(3) .
C49 H49 0.9500 .
C1 C2 1.407(3) .
C1 H1 0.9500 .
C3 C4 1.365(4) .
C3 C2 1.429(3) .
C3 H3 0.9500 .
C2 B1 1.530(4) .
C4 H4 0.9500 .
C52 C53 1.410(4) .
C52 C57 1.416(4) .
C52 B3 1.591(4) .
C29 C34 1.411(4) .
C29 C30 1.411(4) .
C29 B2 1.592(4) .
C50 H50 0.9500 .
C39 C40 1.398(4) .
C39 C38 1.411(4) .
C39 C44 1.516(4) .
C61 C62 1.411(4) .
C61 C66 1.416(4) .
C61 B3 1.593(4) .
C38 C43 1.419(4) .
C38 B2 1.593(4) .
C11 C16 1.407(4) .
C11 C12 1.411(4) .
C11 B1 1.595(4) .
C20 C25 1.413(4) .
C20 C21 1.417(4) .
C20 B1 1.591(4) .
C8 C7 1.362(4) .
C8 H8 0.9500 .
C30 C31 1.390(4) .
C30 C35 1.505(4) .
C7 H7 0.9500 .
C16 C15 1.397(4) .
C16 C19 1.507(4) .
C53 C54 1.394(4) .
C53 C58 1.517(4) .
C43 C42 1.387(4) .
C43 C46 1.508(4) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C28 C25 1.509(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C25 C24 1.400(4) .
C66 C65 1.392(4) .
C66 C69 1.508(4) .
C40 C41 1.388(4) .
C40 H40 0.9500 .
C21 C22 1.386(4) .
C21 C26 1.509(5) .
C12 C13 1.397(4) .
C12 C17 1.508(5) .
C42 C41 1.383(4) .
C42 H42 0.9500 .
C57 C56 1.388(4) .
C57 C60 1.513(4) .
C62 C63 1.397(4) .
C62 C67 1.507(4) .
C31 C32 1.381(5) .
C31 H31 0.9500 .
C34 C33 1.396(4) .
C34 C37 1.513(4) .
C33 C32 1.389(5) .
C33 H33 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C54 C55 1.384(4) .
C54 H54 0.9500 .
C15 C14 1.373(5) .
C15 H15 0.9500 .
C65 C64 1.380(5) .
C65 H65 0.9500 .
C32 C36 1.504(4) .
C64 C63 1.394(5) .
C64 C68 1.511(4) .
C41 C45 1.510(4) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C22 C23 1.382(5) .
C22 H22 0.9500 .
C55 C56 1.385(5) .
C55 C59 1.512(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C63 H63 0.9500 .
C56 H56 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C23 C24 1.386(5) .
C23 C27 1.517(4) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C13 C14 1.381(5) .
C13 H13 0.9500 .
C24 H24 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C71 C72 1.483(6) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C14 C18 1.519(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C79 C78 1.523(6) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C70 C75 1.466(6) 7_656
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C75 C70 1.466(6) 7_656
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C76 C77 1.534(6) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C74 C73 1.480(7) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C78 C77 1.515(7) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
O6 C80 1.406(8) .
O6 C83 1.432(9) .
C82 C81 1.468(10) .
C82 C83 1.519(10) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C80 C81 1.439(10) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
O4A C87A 1.382(11) .
O4A C86A 1.384(10) .
C84A C87A 1.405(11) .
C84A C85A 1.408(8) .
C84A H84A 0.9900 .
C84A H84B 0.9900 .
C85A C86A 1.473(10) .
C85A H85A 0.9900 .
C85A H85B 0.9900 .
C86A H86A 0.9900 .
C86A H86B 0.9900 .
C87A H87A 0.9900 .
C87A H87B 0.9900 .
O4B C86B 1.402(8) .
O4B C85B 1.455(8) .
C84B C87B 1.482(9) .
C84B C85B 1.514(7) .
C84B H84C 0.9900 .
C84B H84D 0.9900 .
C85B H85C 0.9900 .
C85B H85D 0.9900 .
C86B C87B 1.457(9) .
C86B H86C 0.9900 .
C86B H86D 0.9900 .
C87B H87C 0.9900 .
C87B H87D 0.9900 .
