#------------------------------------------------------------------------------
#$Date: 2021-06-24 03:54:20 +0300 (Thu, 24 Jun 2021) $
#$Revision: 266646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563669.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_1563669
loop_
_publ_author_name
'Cui, Haiyan'
'Hu, Zhaobo'
'Chen, Chao'
'Ruan, Huapeng'
'Fang, Yong'
'Zhang, Li'
'Zhao, Yue'
'Tan, Gengwen'
'Song, You'
'Wang, Xinping'
_publ_section_title
;
 A high-spin diradical dianion and its bridged chemically switchable
 single-molecule magnet
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01932E
_journal_year                    2021
_chemical_formula_moiety         'C98 H136 Fe2 K2 N4 O8'
_chemical_formula_sum            'C98 H136 Fe2 K2 N4 O8'
_chemical_formula_weight         1688.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-22 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.382(2)
_cell_angle_beta                 107.892(2)
_cell_angle_gamma                116.504(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1826(7)
_cell_length_b                   13.9086(7)
_cell_length_c                   19.5230(11)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.33
_cell_volume                     2980.6(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21664
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.331
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.7235
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.940
_exptl_crystal_description       Prism
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10360
_refine_ls_number_restraints     996
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0891P)²+1.2877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8710
_reflns_number_total             10360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01932e2.cif
_cod_data_source_block           2K2
_cod_database_code               1563669
_shelx_shelxl_version_number     2018/3
_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   0.958
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_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_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 0.81145(3) 0.73435(2) 0.24832(2) 0.03344(12) Uani 1 1 d . . . . .
K1 K 0.53379(6) 0.50401(5) 0.22901(4) 0.05755(19) Uani 1 1 d . . . . .
N1 N 0.84709(17) 0.74956(15) 0.35630(10) 0.0343(4) Uani 1 1 d . . . . .
N2 N 0.97483(17) 0.85700(15) 0.26006(10) 0.0330(4) Uani 1 1 d . . . . .
O1 O 0.65537(15) 0.71862(13) 0.18087(9) 0.0389(4) Uani 1 1 d . . . . .
O2 O 0.74827(15) 0.58397(13) 0.19355(9) 0.0397(4) Uani 1 1 d . . . . .
O3 O 0.4450(3) 0.2896(2) 0.2090(2) 0.1105(11) Uani 1 1 d . . . . .
O4 O 0.3052(2) 0.4509(3) 0.15256(16) 0.0975(9) Uani 1 1 d . . . . .
C1 C 0.52497(18) 0.46395(16) 0.00349(11) 0.0271(4) Uani 1 1 d . U . . .
C2 C 0.61900(19) 0.47828(17) 0.06960(12) 0.0296(4) Uani 1 1 d . U . . .
C3 C 0.6675(2) 0.40652(18) 0.07546(13) 0.0347(5) Uani 1 1 d . U . . .
H3 H 0.729042 0.416605 0.118990 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6254(2) 0.31987(18) 0.01723(13) 0.0357(5) Uani 1 1 d . U . . .
C5 C 0.5333(2) 0.30565(17) -0.04718(12) 0.0332(5) Uani 1 1 d . U . . .
H5 H 0.504894 0.248018 -0.086032 0.040 Uiso 1 1 calc R U . . .
C6 C 0.48176(19) 0.37540(17) -0.05559(12) 0.0295(4) Uani 1 1 d . U . . .
C7 C 0.6624(2) 0.56821(18) 0.12871(12) 0.0324(5) Uani 1 1 d . U . . .
C8 C 0.6131(2) 0.63877(17) 0.12194(12) 0.0319(5) Uani 1 1 d . U . . .
C9 C 0.6811(2) 0.2426(2) 0.02561(15) 0.0453(6) Uani 1 1 d . U . . .
C10 C 0.6355(5) 0.1614(4) -0.0484(3) 0.0626(14) Uani 0.639(4) 1 d . U P A 1
H10A H 0.574931 0.170707 -0.085396 0.094 Uiso 0.639(4) 1 d R U P A 1
H10B H 0.702851 0.176997 -0.063776 0.094 Uiso 0.639(4) 1 d R U P A 1
H10C H 0.600891 0.087047 -0.041696 0.094 Uiso 0.639(4) 1 d R U P A 1
C11 C 0.8205(4) 0.3112(4) 0.0444(4) 0.0765(17) Uani 0.639(4) 1 d . U P A 1
H11A H 0.834052 0.331333 0.000294 0.115 Uiso 0.639(4) 1 d R U P A 1
H11B H 0.853692 0.376463 0.080854 0.115 Uiso 0.639(4) 1 d R U P A 1
H11C H 0.859692 0.268683 0.062734 0.115 Uiso 0.639(4) 1 d R U P A 1
C12 C 0.6556(6) 0.1801(5) 0.0823(3) 0.0730(15) Uani 0.639(4) 1 d . U P A 1
H12A H 0.573025 0.121611 0.062496 0.109 Uiso 0.639(4) 1 d R U P A 1
H12B H 0.709755 0.149931 0.097366 0.109 Uiso 0.639(4) 1 d R U P A 1
H12C H 0.666305 0.227661 0.124046 0.109 Uiso 0.639(4) 1 d R U P A 1
C13 C 0.7623(2) 0.6590(2) 0.37704(13) 0.0418(5) Uani 1 1 d . U . . .
C14 C 0.6657(3) 0.6634(2) 0.39077(15) 0.0510(6) Uani 1 1 d . U . . .
C15 C 0.5815(3) 0.5701(3) 0.40493(18) 0.0656(8) Uani 1 1 d . U . . .
H15 H 0.517657 0.572069 0.414715 0.079 Uiso 1 1 calc R U . . .
C16 C 0.5892(3) 0.4757(3) 0.40498(19) 0.0702(9) Uani 1 1 d . U . . .
H16 H 0.531527 0.414533 0.414849 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6830(3) 0.4711(3) 0.39032(18) 0.0632(8) Uani 1 1 d . U . . .
H17 H 0.688056 0.406548 0.390489 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7698(3) 0.5609(2) 0.37538(15) 0.0483(6) Uani 1 1 d . U . . .
C19 C 0.6503(3) 0.7647(3) 0.38897(18) 0.0606(8) Uani 1 1 d . U . . .
H19 H 0.722496 0.823959 0.383842 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6401(4) 0.8024(4) 0.4601(2) 0.0901(12) Uani 1 1 d . U . . .
H20A H 0.563937 0.750256 0.462748 0.135 Uiso 1 1 calc R U . . .
H20B H 0.644102 0.873052 0.460613 0.135 Uiso 1 1 calc R U . . .
H20C H 0.705850 0.807484 0.501601 0.135 Uiso 1 1 calc R U . . .
C21 C 0.5395(3) 0.7441(3) 0.3228(2) 0.0767(10) Uani 1 1 d . U . . .
H21A H 0.551392 0.729049 0.278280 0.115 Uiso 1 1 calc R U . . .
H21B H 0.528819 0.808011 0.323803 0.115 Uiso 1 1 calc R U . . .
H21C H 0.468414 0.682320 0.324575 0.115 Uiso 1 1 calc R U . . .
C22 C 0.8721(3) 0.5539(2) 0.35895(17) 0.0553(7) Uani 1 1 d . U . . .
H22 H 0.897290 0.606585 0.327794 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8333(4) 0.4418(3) 0.3166(2) 0.0863(11) Uani 1 1 d . U . . .
H23A H 0.896357 0.445927 0.300101 0.130 Uiso 1 1 calc R U . . .
H23B H 0.759810 0.418715 0.274843 0.130 Uiso 1 1 calc R U . . .
H23C H 0.819173 0.389816 0.348044 0.130 Uiso 1 1 calc R U . . .
C24 C 0.9807(4) 0.5886(5) 0.4281(3) 0.1135(16) Uani 1 1 d . U . . .
H24A H 0.956431 0.546131 0.463252 0.170 Uiso 1 1 calc R U . . .
H24B H 1.014398 0.665145 0.448295 0.170 Uiso 1 1 calc R U . . .
H24C H 1.040898 0.576706 0.417113 0.170 Uiso 1 1 calc R U . . .
C25 C 0.9604(3) 0.8398(3) 0.48794(14) 0.0550(7) Uani 1 1 d . U . . .
H25A H 0.901684 0.856266 0.496954 0.082 Uiso 1 1 calc R U . . .
H25B H 1.040985 0.896567 0.517455 0.082 Uiso 1 1 calc R U . . .
H25C H 0.949045 0.770620 0.500523 0.082 Uiso 1 1 calc R U . . .
C26 C 0.9439(2) 0.83326(19) 0.40747(12) 0.0377(5) Uani 1 1 d . U . . .
C27 C 1.0357(2) 0.91776(19) 0.39065(12) 0.0386(5) Uani 1 1 d . U . . .
H27 H 1.092859 0.976750 0.429673 0.046 Uiso 1 1 calc R U . . .
C28 C 1.0542(2) 0.92662(18) 0.32388(12) 0.0352(5) Uani 1 1 d . U . . .
C29 C 1.1734(2) 1.0200(2) 0.32607(15) 0.0484(6) Uani 1 1 d . U . . .
H29A H 1.219793 0.990570 0.312700 0.073 Uiso 1 1 calc R U . . .
H29B H 1.218701 1.064707 0.374892 0.073 Uiso 1 1 calc R U . . .
H29C H 1.157337 1.063824 0.292018 0.073 Uiso 1 1 calc R U . . .
C30 C 1.0098(2) 0.86123(19) 0.19732(13) 0.0385(5) Uani 1 1 d . U . . .
C31 C 1.0777(2) 0.8097(2) 0.19004(14) 0.0450(6) Uani 1 1 d . U . . .
C32 C 1.1068(3) 0.8116(2) 0.12716(16) 0.0575(7) Uani 1 1 d . U . . .
H32 H 1.152670 0.778781 0.121861 0.069 Uiso 1 1 calc R U . . .
C33 C 1.0690(3) 0.8609(3) 0.07284(17) 0.0640(8) Uani 1 1 d . U . . .
H33 H 1.089069 0.861233 0.031123 0.077 Uiso 1 1 calc R U . . .
C34 C 1.0025(3) 0.9091(3) 0.08020(16) 0.0623(8) Uani 1 1 d . U . . .
H34 H 0.977276 0.941865 0.042826 0.075 Uiso 1 1 calc R U . . .
C35 C 0.9704(3) 0.9113(2) 0.14139(14) 0.0480(6) Uani 1 1 d . U . . .
C36 C 1.1128(3) 0.7471(2) 0.24554(16) 0.0527(6) Uani 1 1 d . U . . .
H36 H 1.096251 0.763949 0.288894 0.063 Uiso 1 1 calc R U . . .
C37 C 1.0362(3) 0.6241(3) 0.2151(2) 0.0689(9) Uani 1 1 d . U . . .
H37A H 0.951815 0.602696 0.203703 0.103 Uiso 1 1 calc R U . . .
H37B H 1.060307 0.585944 0.251069 0.103 Uiso 1 1 calc R U . . .
H37C H 1.047944 0.605928 0.171165 0.103 Uiso 1 1 calc R U . . .
C38 C 1.2488(3) 0.7812(3) 0.2706(2) 0.0777(10) Uani 1 1 d . U . . .
H38A H 1.267292 0.765375 0.229014 0.117 Uiso 1 1 calc R U . . .
H38B H 1.267667 0.741088 0.306762 0.117 Uiso 1 1 calc R U . . .
H38C H 1.296377 0.858568 0.291615 0.117 Uiso 1 1 calc R U . . .
C39 C 0.8962(3) 0.9660(3) 0.14627(16) 0.0570(7) Uani 1 1 d . U . . .
H39 H 0.873704 0.951067 0.189595 0.068 Uiso 1 1 calc R U . . .
C40 C 0.9717(4) 1.0914(3) 0.1563(2) 0.0836(11) Uani 1 1 d . U . . .
H40A H 1.044631 1.118937 0.199178 0.125 Uiso 1 1 calc R U . . .
H40B H 0.924794 1.125449 0.162178 0.125 Uiso 1 1 calc R U . . .
H40C H 0.992899 1.107931 0.113736 0.125 Uiso 1 1 calc R U . . .
C41 C 0.7799(3) 0.9226(3) 0.0790(2) 0.0809(10) Uani 1 1 d . U . . .
H41A H 0.799744 0.947209 0.037330 0.121 Uiso 1 1 calc R U . . .
H41B H 0.728638 0.949437 0.088125 0.121 Uiso 1 1 calc R U . . .
H41C H 0.737946 0.843745 0.069101 0.121 Uiso 1 1 calc R U . . .
C42 C 0.3696(6) 0.2139(3) 0.2373(3) 0.1205(17) Uani 1 1 d . U . . .
H42A H 0.293951 0.216613 0.225234 0.145 Uiso 1 1 calc R U . . .
H42B H 0.407615 0.228649 0.290399 0.145 Uiso 1 1 calc R U . . .
C43 C 0.3454(6) 0.1040(4) 0.2043(3) 0.1182(16) Uani 1 1 d . U . . .
H43A H 0.395190 0.079334 0.238258 0.142 Uiso 1 1 calc R U . . .
H43B H 0.260394 0.050146 0.190896 0.142 Uiso 1 1 calc R U . . .
C44 C 0.3775(6) 0.1210(4) 0.1399(3) 0.1173(16) Uani 1 1 d . U . . .
H44A H 0.417480 0.079171 0.133286 0.141 Uiso 1 1 calc R U . . .
H44B H 0.305658 0.098662 0.096208 0.141 Uiso 1 1 calc R U . . .
C45 C 0.4564(7) 0.2333(4) 0.1529(4) 0.149(2) Uani 1 1 d . U . . .
H45A H 0.539552 0.246625 0.167266 0.178 Uiso 1 1 calc R U . . .
H45B H 0.437427 0.260219 0.108240 0.178 Uiso 1 1 calc R U . . .
C46 C 0.2494(5) 0.3809(4) 0.0826(3) 0.1059(14) Uani 1 1 d . U . . .
H46A H 0.204031 0.304863 0.085524 0.127 Uiso 1 1 calc R U . . .
H46B H 0.309630 0.387620 0.061691 0.127 Uiso 1 1 calc R U . . .
C47 C 0.1642(5) 0.4201(5) 0.0364(3) 0.1202(17) Uani 1 1 d . U . . .
H47A H 0.202410 0.470430 0.007996 0.144 Uiso 1 1 calc R U . . .
H47B H 0.088795 0.358553 0.003130 0.144 Uiso 1 1 calc R U . . .
C48 C 0.1421(5) 0.4759(6) 0.0913(3) 0.1281(17) Uani 1 1 d . U . . .
H48A H 0.118736 0.529205 0.072052 0.154 Uiso 1 1 calc R U . . .
H48B H 0.078937 0.423580 0.106500 0.154 Uiso 1 1 calc R U . . .
C49 C 0.2561(5) 0.5282(5) 0.1504(3) 0.1141(15) Uani 1 1 d . U . . .
H49A H 0.245982 0.541796 0.196331 0.137 Uiso 1 1 calc R U . . .
H49B H 0.310213 0.597653 0.141826 0.137 Uiso 1 1 calc R U . . .
C12' C 0.5763(8) 0.1247(6) 0.0183(5) 0.060(2) Uani 0.361(4) 1 d . U P A 2
H12D H 0.513245 0.100545 -0.029433 0.090 Uiso 0.361(4) 1 d R U P A 2
H12E H 0.608795 0.074735 0.025007 0.090 Uiso 0.361(4) 1 d R U P A 2
H12F H 0.543205 0.126515 0.055527 0.090 Uiso 0.361(4) 1 d R U P A 2
C11' C 0.7758(9) 0.2699(8) 0.1050(5) 0.071(2) Uani 0.361(4) 1 d . U P A 2
H11D H 0.776338 0.326281 0.135404 0.107 Uiso 0.361(4) 1 d R U P A 2
H11E H 0.753478 0.204991 0.125314 0.107 Uiso 0.361(4) 1 d R U P A 2
H11F H 0.855438 0.294931 0.103224 0.107 Uiso 0.361(4) 1 d R U P A 2
C10' C 0.7315(9) 0.2449(8) -0.0295(6) 0.069(2) Uani 0.361(4) 1 d . U P A 2
H10D H 0.670347 0.227761 -0.077201 0.103 Uiso 0.361(4) 1 d R U P A 2
H10E H 0.798587 0.316791 -0.021811 0.103 Uiso 0.361(4) 1 d R U P A 2
H10F H 0.759527 0.191691 -0.026841 0.103 Uiso 0.361(4) 1 d 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'
Fe Fe 0.3463 0.8444 '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'
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'
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
O2 Fe1 O1 83.55(6) . . ?
O2 Fe1 N2 122.09(7) . . ?
O1 Fe1 N2 124.11(8) . . ?
O2 Fe1 N1 115.24(7) . . ?
O1 Fe1 N1 120.34(7) . . ?
N2 Fe1 N1 94.10(8) . . ?
O2 Fe1 K1 54.27(5) . . ?
O1 Fe1 K1 59.57(5) . . ?
N2 Fe1 K1 175.40(5) . . ?
N1 Fe1 K1 85.64(6) . . ?
O3 K1 O4 83.22(12) . . ?
O3 K1 O2 105.35(8) . . ?
O4 K1 O2 133.17(8) . . ?
O3 K1 C7 104.41(8) . . ?
O4 K1 C7 106.16(8) . . ?
O2 K1 C7 27.04(5) . . ?
O3 K1 C8 124.85(8) . . ?
O4 K1 C8 89.67(9) . . ?
O2 K1 C8 47.21(5) . . ?
C7 K1 C8 27.33(6) . . ?
O3 K1 O1 150.04(8) . . ?
O4 K1 O1 97.64(9) . . ?
O2 K1 O1 53.04(4) . . ?
C7 K1 O1 46.40(5) . . ?
C8 K1 O1 25.82(5) . . ?
O3 K1 C13 119.29(10) . . ?
O4 K1 C13 142.88(8) . . ?
O2 K1 C13 72.61(6) . . ?
C7 K1 C13 96.67(6) . . ?
C8 K1 C13 98.42(6) . . ?
O1 K1 C13 77.26(6) . . ?
O3 K1 C14 122.89(10) . . ?
O4 K1 C14 118.40(9) . . ?
O2 K1 C14 95.69(6) . . ?
C7 K1 C14 116.38(7) . . ?
C8 K1 C14 108.50(7) . . ?
O1 K1 C14 83.16(6) . . ?
C13 K1 C14 25.08(7) . . ?
O3 K1 C18 95.31(10) . . ?
O4 K1 C18 156.68(9) . . ?
O2 K1 C18 69.74(6) . . ?
C7 K1 C18 96.77(7) . . ?
C8 K1 C18 109.74(7) . . ?
O1 K1 C18 95.09(6) . . ?
C13 K1 C18 25.13(7) . . ?
C14 K1 C18 44.13(7) . . ?
O3 K1 C15 101.58(10) . . ?
O4 K1 C15 107.46(9) . . ?
O2 K1 C15 115.25(7) . . ?
C7 K1 C15 139.38(7) . . ?
C8 K1 C15 132.34(7) . . ?
O1 K1 C15 106.60(7) . . ?
C13 K1 C15 42.96(7) . . ?
C14 K1 C15 24.44(8) . . ?
C18 K1 C15 49.88(8) . . ?
O3 K1 C17 77.07(10) . . ?
O4 K1 C17 136.19(10) . . ?
O2 K1 C17 90.01(7) . . ?
C7 K1 C17 116.45(8) . . ?
C8 K1 C17 133.55(7) . . ?
O1 K1 C17 118.62(6) . . ?
C13 K1 C17 42.93(7) . . ?
C14 K1 C17 50.04(8) . . ?
C18 K1 C17 24.18(7) . . ?
C15 K1 C17 41.80(9) . . ?
O3 K1 C16 80.30(10) . . ?
O4 K1 C16 114.76(10) . . ?
O2 K1 C16 112.08(7) . . ?
C7 K1 C16 139.08(8) . . ?
C8 K1 C16 148.11(7) . . ?
O1 K1 C16 124.86(7) . . ?
C13 K1 C16 49.72(7) . . ?
C14 K1 C16 42.68(8) . . ?
C18 K1 C16 42.56(8) . . ?
C15 K1 C16 23.53(8) . . ?
C17 K1 C16 23.74(8) . . ?
C26 N1 C13 120.5(2) . . ?
C26 N1 Fe1 124.53(17) . . ?
C13 N1 Fe1 114.85(14) . . ?
C28 N2 C30 119.9(2) . . ?
C28 N2 Fe1 123.46(16) . . ?
C30 N2 Fe1 116.39(14) . . ?
C8 O1 Fe1 107.60(13) . . ?
C8 O1 K1 74.64(13) . . ?
Fe1 O1 K1 86.26(6) . . ?
C7 O2 Fe1 107.52(12) . . ?
C7 O2 K1 77.72(13) . . ?
Fe1 O2 K1 91.50(6) . . ?
C42 O3 C45 108.1(3) . . ?
C42 O3 K1 131.0(3) . . ?
C45 O3 K1 120.1(3) . . ?
C46 O4 C49 108.5(4) . . ?
C46 O4 K1 117.4(3) . . ?
C49 O4 K1 123.8(3) . . ?
C1 C1 C6 120.6(2) 2_665 . ?
C1 C1 C2 120.8(2) 2_665 . ?
C6 C1 C2 118.62(18) . . ?
C3 C2 C1 120.00(18) . . ?
C3 C2 C7 121.82(19) . . ?
C1 C2 C7 118.19(18) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.66(19) . . ?
C5 C4 C9 121.43(19) . . ?
C3 C4 C9 119.9(2) . . ?
C4 C5 C6 122.05(19) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.34(19) . . ?
C5 C6 C8 122.29(18) . 2_665 ?
C1 C6 C8 118.38(18) . 2_665 ?
O2 C7 C8 117.82(18) . . ?
O2 C7 C2 121.07(18) . . ?
C8 C7 C2 121.04(19) . . ?
O2 C7 K1 75.24(13) . . ?
C8 C7 K1 80.11(14) . . ?
C2 C7 K1 111.88(15) . . ?
O1 C8 C7 117.51(19) . . ?
O1 C8 C6 121.46(18) . 2_665 ?
C7 C8 C6 121.00(18) . 2_665 ?
O1 C8 K1 79.54(13) . . ?
C7 C8 K1 72.56(14) . . ?
C6 C8 K1 115.96(15) 2_665 . ?
C10' C9 C4 110.0(4) . . ?
C12 C9 C4 111.2(3) . . ?
C10' C9 C12' 111.3(6) . . ?
C4 C9 C12' 107.1(3) . . ?
C12 C9 C11 110.7(4) . . ?
C4 C9 C11 109.2(3) . . ?
C12 C9 C10 109.5(3) . . ?
C4 C9 C10 112.4(2) . . ?
C11 C9 C10 103.6(3) . . ?
C10' C9 C11' 112.3(6) . . ?
C4 C9 C11' 111.8(3) . . ?
C12' C9 C11' 104.1(6) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.8 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 108.3 . . ?
C9 C11 H11B 109.9 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 110.2 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.8 . . ?
C9 C12 H12B 110.1 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.3(3) . . ?
C14 C13 N1 120.8(2) . . ?
C18 C13 N1 118.5(2) . . ?
C14 C13 K1 78.09(15) . . ?
C18 C13 K1 78.74(15) . . ?
N1 C13 K1 107.72(14) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C19 119.9(3) . . ?
C13 C14 C19 122.1(3) . . ?
C15 C14 K1 80.35(17) . . ?
C13 C14 K1 76.83(14) . . ?
C19 C14 K1 111.55(19) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 K1 80.6(2) . . ?
C14 C15 K1 75.21(17) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
K1 C15 H15 115.6 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 K1 75.8(2) . . ?
C17 C16 K1 76.9(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
K1 C16 H16 118.0 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 K1 79.4(2) . . ?
C18 C17 K1 74.90(18) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
K1 C17 H17 117.0 . . ?
C17 C18 C13 118.6(3) . . ?
C17 C18 C22 120.4(3) . . ?
C13 C18 C22 121.0(3) . . ?
C17 C18 K1 80.92(19) . . ?
C13 C18 K1 76.13(15) . . ?
C22 C18 K1 113.87(17) . . ?
C14 C19 C21 110.6(2) . . ?
C14 C19 C20 111.7(3) . . ?
C21 C19 C20 110.3(3) . . ?
C14 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
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 . . ?
C24 C22 C23 111.0(3) . . ?
C24 C22 C18 111.0(3) . . ?
C23 C22 C18 113.3(3) . . ?
C24 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C18 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 122.8(2) . . ?
N1 C26 C25 120.6(2) . . ?
C27 C26 C25 116.6(2) . . ?
C28 C27 C26 129.6(2) . . ?
C28 C27 H27 115.2 . . ?
C26 C27 H27 115.2 . . ?
N2 C28 C27 123.9(2) . . ?
N2 C28 C29 119.2(2) . . ?
C27 C28 C29 116.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 120.5(2) . . ?
C31 C30 N2 119.5(2) . . ?
C35 C30 N2 120.0(2) . . ?
C32 C31 C30 118.4(3) . . ?
C32 C31 C36 119.4(2) . . ?
C30 C31 C36 122.1(2) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 122.5(3) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 117.7(3) . . ?
C34 C35 C39 120.0(3) . . ?
C30 C35 C39 122.4(2) . . ?
C31 C36 C37 110.8(2) . . ?
C31 C36 C38 112.2(3) . . ?
C37 C36 C38 110.1(3) . . ?
C31 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 C41 112.3(3) . . ?
C35 C39 C40 110.5(3) . . ?
C41 C39 C40 109.5(3) . . ?
C35 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C40 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C43 107.5(4) . . ?
O3 C42 H42A 110.2 . . ?
C43 C42 H42A 110.2 . . ?
O3 C42 H42B 110.2 . . ?
C43 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 C42 104.2(4) . . ?
C44 C43 H43A 110.9 . . ?
C42 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
C45 C44 C43 105.3(4) . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O3 C45 C44 110.1(5) . . ?
O3 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
O3 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.2 . . ?
O4 C46 C47 104.4(4) . . ?
O4 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
O4 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C48 C47 C46 103.9(5) . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 103.2(5) . . ?
C49 C48 H48A 111.1 . . ?
C47 C48 H48A 111.1 . . ?
C49 C48 H48B 111.1 . . ?
C47 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
C48 C49 O4 105.3(5) . . ?
C48 C49 H49A 110.7 . . ?
O4 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
O4 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C9 C12' H12D 110.2 . . ?
C9 C12' H12E 109.1 . . ?
H12D C12' H12E 109.5 . . ?
C9 C12' H12F 109.1 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C9 C11' H11D 109.3 . . ?
C9 C11' H11E 109.3 . . ?
H11D C11' H11E 109.5 . . ?
C9 C11' H11F 109.8 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9 C10' H10D 109.4 . . ?
C9 C10' H10E 109.4 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.6 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 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 O2 1.9808(15) . ?
Fe1 O1 1.9811(16) . ?
Fe1 N2 1.997(2) . ?
Fe1 N1 1.9938(19) . ?
Fe1 K1 3.5198(7) . ?
K1 O3 2.631(3) . ?
K1 O4 2.648(3) . ?
K1 O2 2.8583(19) . ?
K1 C7 2.888(2) . ?
K1 C8 2.982(2) . ?
K1 O1 3.0414(19) . ?
K1 C13 3.227(3) . ?
K1 C14 3.242(3) . ?
K1 C18 3.259(3) . ?
K1 C15 3.306(3) . ?
K1 C17 3.334(3) . ?
K1 C16 3.364(4) . ?
N1 C26 1.332(3) . ?
N1 C13 1.437(3) . ?
N2 C28 1.334(3) . ?
N2 C30 1.430(3) . ?
O1 C8 1.347(2) . ?
O2 C7 1.344(3) . ?
O3 C42 1.361(5) . ?
O3 C45 1.404(6) . ?
O4 C46 1.410(5) . ?
O4 C49 1.479(6) . ?
C1 C1 1.415(4) 2_665 ?
C1 C6 1.423(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.435(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 C9 1.538(3) . ?
C5 C6 1.401(3) . ?
C5 H5 0.9300 . ?
C6 C8 1.429(3) 2_665 ?
C7 C8 1.390(3) . ?
C9 C10' 1.424(10) . ?
C9 C12 1.463(6) . ?
C9 C12' 1.567(9) . ?
C9 C11 1.555(6) . ?
C9 C10 1.566(5) . ?
C9 C11' 1.564(9) . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9600 . ?
C13 C14 1.405(4) . ?
C13 C18 1.411(4) . ?
C14 C15 1.388(4) . ?
C14 C19 1.512(4) . ?
C15 C16 1.362(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C22 1.520(4) . ?
C19 C21 1.524(5) . ?
C19 C20 1.529(4) . ?
C19 H19 0.9800 . ?
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 C24 1.499(5) . ?
C22 C23 1.516(4) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.511(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.400(4) . ?
C27 C28 1.399(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.513(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.406(4) . ?
C30 C35 1.409(4) . ?
C31 C32 1.392(4) . ?
C31 C36 1.508(4) . ?
C32 C33 1.373(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.354(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(4) . ?
C34 H34 0.9300 . ?
C35 C39 1.503(4) . ?
C36 C37 1.518(4) . ?
C36 C38 1.537(4) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C41 1.520(5) . ?
C39 C40 1.540(5) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.486(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.441(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.393(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.529(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.469(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.417(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C12' H12D 0.9601 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C10' H10D 0.9601 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9599 . ?
