#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:39:46 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301074 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063823.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_7063823
loop_
_publ_author_name
'Paik, Somnath'
'Ray, Manabendra'
_publ_section_title
;
 Visual detection of Hg2+ without interference by alkali and alkaline
 earth metal ions using an iron(iii) complex in a hetero-bimetallic
 environment
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9980
_journal_page_last               9989
_journal_paper_doi               10.1039/D5NJ00233H
_journal_volume                  49
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C38 H36 Fe K N4 O9'
_chemical_formula_sum            'C38 H36 Fe K N4 O9'
_chemical_formula_weight         787.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2m3q2k
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.383(2)
_cell_length_b                   10.395(3)
_cell_length_c                   39.792(9)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.21
_cell_volume                     3881.2(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL and Wingx'
_computing_publication_material  'Bruker SHELXTL and Wingx'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            88957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.025
_diffrn_source                   'fine focus 1.75 kW sealed tube'
_diffrn_source_type              'Bruker Smart Apex CCD'
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38
;
_exptl_crystal_colour            Dark_purple
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       Block
_exptl_crystal_F_000             1636
_exptl_crystal_recrystallization_method
'Slow evaporation of complex solution in methanol-water mixed solvent '
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+2.6769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5227
_reflns_number_total             6839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00233h2.cif
_cod_data_source_block           PotassiumStructure_Complex_3
_cod_depositor_comments
'Adding full bibliography for 7063821--7063824.cif.'
_cod_original_cell_volume        3881.3(16)
_cod_database_code               7063823
_shelx_shelxl_version_number     2019/3
_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   0.937
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.49029(8) 0.64872(7) 0.40938(2) 0.0444(2) Uani 1 1 d . . . . .
K1 K 0.23061(16) 0.78893(13) 0.46660(3) 0.0613(4) Uani 1 1 d D . . . .
O1B O 0.3681(4) 0.5724(4) 0.44273(9) 0.0500(10) Uani 1 1 d . . . . .
O2B O 0.6669(4) 0.6790(4) 0.43705(9) 0.0543(10) Uani 1 1 d . . . . .
O1A O 0.4126(4) 0.8172(3) 0.41641(9) 0.0473(9) Uani 1 1 d D . . . .
O3B O 0.1932(4) 0.5422(4) 0.49326(10) 0.0547(10) Uani 1 1 d . . . . .
O2A O 0.3683(4) 0.5998(4) 0.37050(10) 0.0544(10) Uani 1 1 d . . . . .
N1A N 0.6133(5) 0.7271(5) 0.36688(11) 0.0478(12) Uani 1 1 d . . . . .
H1A H 0.705447 0.682722 0.366132 0.057 Uiso 1 1 calc R U . . .
O3 O 0.1617(12) 0.9434(12) 0.4133(3) 0.058(2) Uani 0.556(17) 1 d D U P A 1
O4B O 0.8151(5) 0.5930(4) 0.47409(11) 0.0734(13) Uani 1 1 d . . . . .
O4A O 0.3053(4) 0.6418(6) 0.31782(10) 0.0802(14) Uani 1 1 d . . . . .
N1B N 0.5950(4) 0.4587(4) 0.40912(11) 0.0455(11) Uani 1 1 d . . . . .
H1B H 0.660343 0.455973 0.389908 0.055 Uiso 1 1 calc R U . . .
N2B N 1.1003(5) 0.4701(5) 0.38328(13) 0.0605(14) Uani 1 1 d . . . . .
H2B H 1.173923 0.516932 0.379321 0.073 Uiso 1 1 calc R U . . .
C10B C 0.9110(5) 0.3865(5) 0.41009(15) 0.0467(13) Uani 1 1 d . . . . .
C1B C 0.3338(6) 0.4507(5) 0.45069(13) 0.0413(13) Uani 1 1 d . . . . .
C18B C 0.7258(6) 0.5831(6) 0.45129(15) 0.0524(15) Uani 1 1 d . . . . .
N2 N 1.0053(14) 0.6840(13) 0.3126(4) 0.065(3) Uani 0.624(19) 1 d D U P B 1
H2 H 1.090634 0.666977 0.319086 0.078 Uiso 0.624(19) 1 calc R U P B 1
C11B C 0.9226(6) 0.3274(5) 0.37763(14) 0.0475(14) Uani 1 1 d . . . . .
C10 C 0.7723(6) 0.6681(6) 0.30579(14) 0.0526(13) Uani 0.624(19) 1 d D U P B 1
C16B C 1.0433(6) 0.3805(6) 0.36191(15) 0.0506(15) Uani 1 1 d . . . . .
C8B C 0.6806(6) 0.4484(6) 0.44003(14) 0.0490(15) Uani 1 1 d . . . . .
H8B H 0.617507 0.414331 0.457526 0.059 Uiso 1 1 calc R U . . .
C17B C 1.0204(6) 0.4724(6) 0.41183(15) 0.0557(15) Uani 1 1 d . . . . .
H17B H 1.038251 0.525625 0.430133 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8890(13) 0.6143(15) 0.3194(5) 0.059(3) Uani 0.624(19) 1 d D U P B 1
H17 H 0.888956 0.538665 0.331875 0.071 Uiso 0.624(19) 1 calc R U P B 1
C11 C 0.8189(10) 0.7819(12) 0.2880(4) 0.053(2) Uani 0.624(19) 1 d DG U P B 1
C16 C 0.9651(10) 0.7873(11) 0.2934(4) 0.058(2) Uani 0.624(19) 1 d DG U P B 1
C15 C 1.0452(10) 0.8853(11) 0.2789(3) 0.066(3) Uani 0.624(19) 1 d DG U P B 1
H15 H 1.143074 0.888927 0.282545 0.079 Uiso 0.624(19) 1 calc R U P B 1
C14 C 0.9792(15) 0.9777(9) 0.2591(3) 0.067(3) Uani 0.624(19) 1 d G U P B 1
H14 H 1.032774 1.043255 0.249419 0.081 Uiso 0.624(19) 1 calc R U P B 1
C13 C 0.8329(15) 0.9723(8) 0.2537(3) 0.066(3) Uani 0.624(19) 1 d DG U P B 1
H13 H 0.788711 1.034123 0.240395 0.080 Uiso 0.624(19) 1 calc R U P B 1
C12 C 0.7528(11) 0.8743(12) 0.2681(4) 0.065(3) Uani 0.624(19) 1 d DG U P B 1
H12 H 0.654947 0.870663 0.264495 0.078 Uiso 0.624(19) 1 calc R U P B 1
C18A C 0.3922(6) 0.6453(7) 0.34069(16) 0.0563(15) Uani 1 1 d . . . . .
C8A C 0.5382(6) 0.7032(6) 0.33434(13) 0.0510(15) Uani 1 1 d . . . . .
H8A H 0.525156 0.785981 0.322976 0.061 Uiso 1 1 calc R U . . .
O1X O -0.0385(5) 0.8246(5) 0.48226(13) 0.1011(17) Uani 1 1 d . . . . .
C2B C 0.2384(6) 0.4314(5) 0.47774(13) 0.0468(14) Uani 1 1 d . . . . .
C6B C 0.3865(6) 0.3422(6) 0.43419(13) 0.0481(14) Uani 1 1 d . . . . .
C7A C 0.6406(6) 0.8669(6) 0.37271(16) 0.0607(17) Uani 1 1 d D . . . .
H7AA H 0.684041 0.878683 0.394620 0.073 Uiso 0.556(17) 1 calc R U P A 1
H7AB H 0.706475 0.898801 0.355867 0.073 Uiso 0.556(17) 1 calc R U P A 1
H7AC H 0.706475 0.898801 0.355867 0.073 Uiso 0.444(17) 1 calc R U P A 2
H7AD H 0.684041 0.878683 0.394620 0.073 Uiso 0.444(17) 1 calc R U P A 2
C9B C 0.8068(6) 0.3554(6) 0.43720(14) 0.0536(15) Uani 1 1 d . . . . .
H9BA H 0.856856 0.354291 0.458526 0.064 Uiso 1 1 calc R U . . .
H9BB H 0.769957 0.269493 0.433316 0.064 Uiso 1 1 calc R U . . .
C19B C 0.1050(7) 0.5296(6) 0.52224(15) 0.0655(18) Uani 1 1 d . . . . .
H19A H 0.014025 0.495289 0.515772 0.098 Uiso 1 1 calc R U . . .
H19B H 0.091888 0.612495 0.532430 0.098 Uiso 1 1 calc R U . . .
H19C H 0.149548 0.472592 0.538037 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2649(6) 0.9745(8) 0.3905(2) 0.055(3) Uani 0.556(17) 1 d DG U P A 1
C1 C 0.3933(5) 0.9081(5) 0.39222(12) 0.0506(13) Uani 0.556(17) 1 d DG U P A 1
C6 C 0.5050(5) 0.9414(5) 0.37098(13) 0.0567(13) Uani 0.556(17) 1 d DG U P A 1
C5 C 0.4883(10) 1.0409(8) 0.34800(19) 0.067(3) Uani 0.556(17) 1 d G U P A 1
H5 H 0.563051 1.063157 0.333794 0.081 Uiso 0.556(17) 1 calc R U P A 1
C4 C 0.3599(13) 1.1073(10) 0.3463(3) 0.067(3) Uani 0.556(17) 1 d G U P A 1
H4 H 0.348730 1.173879 0.330878 0.080 Uiso 0.556(17) 1 calc R U P A 1
C3 C 0.2482(9) 1.0740(10) 0.3675(3) 0.063(3) Uani 0.556(17) 1 d DG U P A 1
H3 H 0.162272 1.118423 0.366321 0.075 Uiso 0.556(17) 1 calc R U P A 1
C5B C 0.3425(7) 0.2207(6) 0.44386(17) 0.0648(18) Uani 1 1 d . . . . .
H5B H 0.379173 0.148958 0.432901 0.078 Uiso 1 1 calc R U . . .
C9 C 0.6259(6) 0.6156(6) 0.31128(15) 0.0602(17) Uani 1 1 d D . . . .
H9BC H 0.632674 0.530654 0.321247 0.072 Uiso 0.376(19) 1 calc R U P B 2
H9BD H 0.577804 0.607191 0.289809 0.072 Uiso 0.376(19) 1 calc R U P B 2
H9AA H 0.632674 0.530654 0.321247 0.072 Uiso 0.624(19) 1 calc R U P B 1
H9AB H 0.577804 0.607191 0.289809 0.072 Uiso 0.624(19) 1 calc R U P B 1
C7B C 0.4890(6) 0.3530(5) 0.40495(14) 0.0524(13) Uani 1 1 d . . . . .
H7BA H 0.539440 0.272069 0.402451 0.063 Uiso 1 1 calc R U . . .
H7BB H 0.435072 0.367652 0.384513 0.063 Uiso 1 1 calc R U . . .
C12B C 0.8430(7) 0.2352(6) 0.36025(16) 0.0620(17) Uani 1 1 d . . . . .
H12B H 0.763325 0.197407 0.370031 0.074 Uiso 1 1 calc R U . . .
C14B C 1.0045(10) 0.2566(7) 0.31315(16) 0.0747(19) Uani 1 1 d . . . . .
H14B H 1.029906 0.231829 0.291504 0.090 Uiso 1 1 calc R U . . .
C3B C 0.1920(7) 0.3097(6) 0.48639(15) 0.0608(17) Uani 1 1 d . . . . .
H3B H 0.125424 0.298800 0.503464 0.073 Uiso 1 1 calc R U . . .
C15B C 1.0849(7) 0.3464(7) 0.32948(16) 0.0641(17) Uani 1 1 d . . . . .
H15B H 1.164243 0.383430 0.319364 0.077 Uiso 1 1 calc R U . . .
C13B C 0.8857(9) 0.2013(7) 0.32808(18) 0.077(2) Uani 1 1 d . . . . .
H13B H 0.833596 0.140128 0.316255 0.093 Uiso 1 1 calc R U . . .
C4B C 0.2456(8) 0.2043(6) 0.46939(18) 0.076(2) Uani 1 1 d . . . . .
H4B H 0.215952 0.121895 0.475251 0.091 Uiso 1 1 calc R U . . .
C19 C 0.0252(15) 1.0026(19) 0.4094(5) 0.090(4) Uani 0.556(17) 1 d D U P A 1
H19D H -0.037709 0.972288 0.426746 0.135 Uiso 0.556(17) 1 calc R U P A 1
H19E H -0.013487 0.980953 0.387832 0.135 Uiso 0.556(17) 1 calc R U P A 1
H19F H 0.035088 1.094242 0.411177 0.135 Uiso 0.556(17) 1 calc R U P A 1
C10A C 0.7723(6) 0.6681(6) 0.30579(14) 0.0526(13) Uani 0.376(19) 1 d D U P B 2
C17A C 0.900(2) 0.645(3) 0.3207(9) 0.058(3) Uani 0.376(19) 1 d D U P B 2
H17A H 0.914709 0.578742 0.335962 0.070 Uiso 0.376(19) 1 calc R U P B 2
N2A N 1.005(2) 0.730(2) 0.3107(6) 0.062(3) Uani 0.376(19) 1 d D U P B 2
H2A H 1.092112 0.729040 0.317053 0.074 Uiso 0.376(19) 1 calc R U P B 2
C11A C 0.8006(18) 0.784(2) 0.2865(7) 0.053(3) Uani 0.376(19) 1 d DG U P B 2
C16A C 0.9444(17) 0.8149(18) 0.2891(6) 0.058(3) Uani 0.376(19) 1 d DG U P B 2
C15A C 0.9979(18) 0.9225(18) 0.2726(5) 0.065(3) Uani 0.376(19) 1 d DG U P B 2
H15A H 1.094105 0.942906 0.274292 0.078 Uiso 0.376(19) 1 calc R U P B 2
C14A C 0.908(3) 0.9996(13) 0.2536(4) 0.070(4) Uani 0.376(19) 1 d G U P B 2
H14A H 0.943294 1.071565 0.242592 0.084 Uiso 0.376(19) 1 calc R U P B 2
C13A C 0.764(2) 0.9690(16) 0.2511(5) 0.075(4) Uani 0.376(19) 1 d DG U P B 2
H13A H 0.703241 1.020612 0.238364 0.089 Uiso 0.376(19) 1 calc R U P B 2
C12A C 0.7102(17) 0.861(2) 0.2675(7) 0.065(3) Uani 0.376(19) 1 d DG U P B 2
H12A H 0.613998 0.840999 0.265835 0.078 Uiso 0.376(19) 1 calc R U P B 2
O3A O 0.1529(16) 0.9066(16) 0.4077(4) 0.058(2) Uani 0.444(17) 1 d D U P A 2
C2A C 0.2558(13) 0.9568(15) 0.3867(4) 0.055(3) Uani 0.444(17) 1 d DG U P A 2
C1A C 0.3933(5) 0.9081(5) 0.39222(12) 0.0506(13) Uani 0.444(17) 1 d DG U P A 2
C6A C 0.5050(5) 0.9414(5) 0.37098(13) 0.0567(13) Uani 0.444(17) 1 d DG U P A 2
C5A C 0.4792(16) 1.0291(15) 0.3449(4) 0.068(3) Uani 0.444(17) 1 d G U P A 2
H5A H 0.553530 1.053765 0.330847 0.081 Uiso 0.444(17) 1 calc R U P A 2
C4A C 0.3437(19) 1.0795(14) 0.3398(4) 0.068(4) Uani 0.444(17) 1 d G U P A 2
H4A H 0.327748 1.137398 0.322365 0.082 Uiso 0.444(17) 1 calc R U P A 2
C3A C 0.2320(14) 1.0433(15) 0.3607(4) 0.062(3) Uani 0.444(17) 1 d DG U P A 2
H3A H 0.141347 1.077052 0.357276 0.074 Uiso 0.444(17) 1 calc R U P A 2
C19A C 0.0087(19) 0.932(2) 0.3982(5) 0.090(4) Uani 0.444(17) 1 d D U P A 2
H19G H -0.053662 0.874880 0.410325 0.135 Uiso 0.444(17) 1 calc R U P A 2
H19H H -0.002340 0.917392 0.374516 0.135 Uiso 0.444(17) 1 calc R U P A 2
H19I H -0.014891 1.019178 0.403435 0.135 Uiso 0.444(17) 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'
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
O1A Fe1 O1B 92.83(15) . . ?
O1A Fe1 O2A 97.34(16) . . ?
O1B Fe1 O2A 95.05(16) . . ?
O1A Fe1 O2B 95.18(15) . . ?
O1B Fe1 O2B 100.25(16) . . ?
O2A Fe1 O2B 159.69(15) . . ?
O1A Fe1 N1A 88.48(17) . . ?
O1B Fe1 N1A 173.45(17) . . ?
O2A Fe1 N1A 78.41(16) . . ?
O2B Fe1 N1A 86.02(16) . . ?
O1A Fe1 N1B 171.03(16) . . ?
O1B Fe1 N1B 84.25(16) . . ?
O2A Fe1 N1B 91.38(16) . . ?
O2B Fe1 N1B 77.06(15) . . ?
N1A Fe1 N1B 95.38(17) . . ?
O1A Fe1 K1 44.64(11) . . ?
O1B Fe1 K1 48.31(11) . . ?
O2A Fe1 K1 101.74(12) . . ?
O2B Fe1 K1 98.41(11) . . ?
N1A Fe1 K1 133.06(13) . . ?
N1B Fe1 K1 131.29(13) . . ?
O1X K1 O1A 141.65(16) . . ?
O1X K1 O3 82.8(3) . . ?
O1A K1 O3 60.1(3) . . ?
O1X K1 O3A 83.4(3) . . ?
O1A K1 O3A 58.4(3) . . ?
O1X K1 O1B 130.18(16) . . ?
O1A K1 O1B 61.91(11) . . ?
O3 K1 O1B 108.7(3) . . ?
O3A K1 O1B 101.2(4) . . ?
O1X K1 O4B 90.61(15) . 4_466 ?
O1A K1 O4B 114.12(13) . 4_466 ?
O3 K1 O4B 117.9(3) . 4_466 ?
O1B K1 O4B 121.28(14) . 4_466 ?
O1X K1 O3B 85.33(16) . . ?
O1A K1 O3B 117.99(12) . . ?
O3 K1 O3B 143.3(3) . . ?
O3A K1 O3B 134.4(4) . . ?
O1B K1 O3B 56.09(11) . . ?
O4B K1 O3B 96.82(13) 4_466 . ?
O1X K1 O1X 123.52(8) . 4_566 ?
O1A K1 O1X 94.84(13) . 4_566 ?
O3 K1 O1X 150.4(3) . 4_566 ?
O3A K1 O1X 152.7(3) . 4_566 ?
O1B K1 O1X 66.54(13) . 4_566 ?
O4B K1 O1X 55.15(14) 4_466 4_566 ?
O3B K1 O1X 60.36(13) . 4_566 ?
O1X K1 C18B 73.44(16) . 4_466 ?
O1A K1 C18B 131.76(14) . 4_466 ?
O3 K1 C18B 119.6(3) . 4_466 ?
O1B K1 C18B 129.17(14) . 4_466 ?
O4B K1 C18B 18.11(12) 4_466 4_466 ?
O3B K1 C18B 89.59(14) . 4_466 ?
O1X K1 C18B 63.79(14) 4_566 4_466 ?
O1X K1 Fe1 148.03(13) . . ?
O1A K1 Fe1 30.64(8) . . ?
O3 K1 Fe1 84.7(3) . . ?
O3A K1 Fe1 79.7(3) . . ?
O1B K1 Fe1 31.35(8) . . ?
O4B K1 Fe1 121.18(10) 4_466 . ?
O3B K1 Fe1 87.37(8) . . ?
O1X K1 Fe1 78.28(10) 4_566 . ?
C18B K1 Fe1 137.64(10) 4_466 . ?
C1B O1B Fe1 133.9(3) . . ?
C1B O1B K1 125.0(3) . . ?
Fe1 O1B K1 100.34(15) . . ?
C18B O2B Fe1 118.5(4) . . ?
C1A O1A Fe1 125.6(3) . . ?
C1 O1A Fe1 125.6(3) . . ?
C1A O1A K1 121.7(3) . . ?
C1 O1A K1 121.7(3) . . ?
Fe1 O1A K1 104.73(15) . . ?
C2B O3B C19B 117.8(5) . . ?
C2B O3B K1 124.0(3) . . ?
C19B O3B K1 117.6(3) . . ?
C18A O2A Fe1 121.2(4) . . ?
C7A N1A C8A 112.1(4) . . ?
C7A N1A Fe1 109.3(4) . . ?
C8A N1A Fe1 110.9(3) . . ?
C7A N1A H1A 108.1 . . ?
C8A N1A H1A 108.1 . . ?
Fe1 N1A H1A 108.1 . . ?
C2 O3 C19 117.6(10) . . ?
C2 O3 K1 119.1(7) . . ?
C19 O3 K1 123.1(9) . . ?
C18B O4B K1 117.8(4) . 4_566 ?
C8B N1B C7B 113.7(4) . . ?
C8B N1B Fe1 107.7(3) . . ?
C7B N1B Fe1 111.3(3) . . ?
C8B N1B H1B 108.0 . . ?
C7B N1B H1B 108.0 . . ?
Fe1 N1B H1B 108.0 . . ?
C17B N2B C16B 108.4(5) . . ?
C17B N2B H2B 125.8 . . ?
C16B N2B H2B 125.8 . . ?
C17B C10B C11B 105.6(5) . . ?
C17B C10B C9B 126.8(5) . . ?
C11B C10B C9B 127.5(5) . . ?
O1B C1B C6B 124.4(5) . . ?
O1B C1B C2B 117.7(5) . . ?
C6B C1B C2B 117.8(5) . . ?
O4B C18B O2B 123.7(6) . . ?
O4B C18B C8B 118.5(6) . . ?
O2B C18B C8B 117.8(5) . . ?
O4B C18B K1 44.1(3) . 4_566 ?
O2B C18B K1 97.0(3) . 4_566 ?
C8B C18B K1 128.3(4) . 4_566 ?
C17 N2 C16 108.2(10) . . ?
C17 N2 H2 125.9 . . ?
C16 N2 H2 125.9 . . ?
C12B C11B C16B 118.6(5) . . ?
C12B C11B C10B 134.3(6) . . ?
C16B C11B C10B 107.1(5) . . ?
C17 C10 C11 107.0(8) . . ?
C17 C10 C9 122.6(8) . . ?
C11 C10 C9 130.4(6) . . ?
N2B C16B C15B 129.6(6) . . ?
N2B C16B C11B 107.8(5) . . ?
C15B C16B C11B 122.5(6) . . ?
N1B C8B C18B 109.2(5) . . ?
N1B C8B C9B 113.9(4) . . ?
C18B C8B C9B 112.6(5) . . ?
N1B C8B H8B 106.9 . . ?
C18B C8B H8B 106.9 . . ?
C9B C8B H8B 106.9 . . ?
N2B C17B C10B 111.2(5) . . ?
N2B C17B H17B 124.4 . . ?
C10B C17B H17B 124.4 . . ?
N2 C17 C10 110.9(10) . . ?
N2 C17 H17 124.5 . . ?
C10 C17 H17 124.5 . . ?
C16 C11 C12 120.0 . . ?
C16 C11 C10 104.8(6) . . ?
C12 C11 C10 135.2(6) . . ?
N2 C16 C15 130.9(7) . . ?
N2 C16 C11 109.0(7) . . ?
C15 C16 C11 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O4A C18A O2A 123.7(6) . . ?
O4A C18A C8A 119.3(6) . . ?
O2A C18A C8A 117.0(5) . . ?
N1A C8A C18A 110.3(4) . . ?
N1A C8A C9 111.4(5) . . ?
C18A C8A C9 110.4(5) . . ?
N1A C8A H8A 108.2 . . ?
C18A C8A H8A 108.2 . . ?
C9 C8A H8A 108.2 . . ?
K1 O1X K1 138.6(2) . 4_466 ?
O3B C2B C3B 123.9(5) . . ?
O3B C2B C1B 114.7(5) . . ?
C3B C2B C1B 121.3(5) . . ?
C5B C6B C1B 120.1(5) . . ?
C5B C6B C7B 118.1(5) . . ?
C1B C6B C7B 121.8(5) . . ?
C6 C7A N1A 110.6(4) . . ?
N1A C7A C6A 110.6(4) . . ?
C6 C7A H7AA 109.5 . . ?
N1A C7A H7AA 109.5 . . ?
C6 C7A H7AB 109.5 . . ?
N1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 108.1 . . ?
N1A C7A H7AC 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
N1A C7A H7AD 109.5 . . ?
C6A C7A H7AD 109.5 . . ?
H7AC C7A H7AD 108.1 . . ?
C10B C9B C8B 115.0(5) . . ?
C10B C9B H9BA 108.5 . . ?
C8B C9B H9BA 108.5 . . ?
C10B C9B H9BB 108.5 . . ?
C8B C9B H9BB 108.5 . . ?
H9BA C9B H9BB 107.5 . . ?
O3B C19B H19A 109.5 . . ?
O3B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
O3B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
O3 C2 C1 117.6(7) . . ?
O3 C2 C3 122.2(7) . . ?
C1 C2 C3 120.0 . . ?
O1A C1 C6 120.1(4) . . ?
O1A C1 C2 119.7(4) . . ?
C6 C1 C2 120.0 . . ?
C1 C6 C5 120.0 . . ?
C1 C6 C7A 119.1(5) . . ?
C5 C6 C7A 120.9(5) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4B C5B C6B 121.1(6) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C10A C9 C8A 111.3(5) . . ?
C10 C9 C8A 111.3(5) . . ?
C10A C9 H9BC 109.4 . . ?
C8A C9 H9BC 109.4 . . ?
C10A C9 H9BD 109.4 . . ?
C8A C9 H9BD 109.4 . . ?
H9BC C9 H9BD 108.0 . . ?
C10 C9 H9AA 109.4 . . ?
C8A C9 H9AA 109.4 . . ?
C10 C9 H9AB 109.4 . . ?
C8A C9 H9AB 109.4 . . ?
H9AA C9 H9AB 108.0 . . ?
N1B C7B C6B 113.1(4) . . ?
N1B C7B H7BA 109.0 . . ?
C6B C7B H7BA 109.0 . . ?
N1B C7B H7BB 109.0 . . ?
C6B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
C13B C12B C11B 118.5(6) . . ?
C13B C12B H12B 120.8 . . ?
C11B C12B H12B 120.8 . . ?
C15B C14B C13B 121.6(6) . . ?
C15B C14B H14B 119.2 . . ?
C13B C14B H14B 119.2 . . ?
C2B C3B C4B 119.3(6) . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B H3B 120.4 . . ?
C14B C15B C16B 117.4(6) . . ?
C14B C15B H15B 121.3 . . ?
C16B C15B H15B 121.3 . . ?
C12B C13B C14B 121.5(7) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B H13B 119.3 . . ?
C5B C4B C3B 120.2(6) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
O3 C19 H19D 109.5 . . ?
O3 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
O3 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C17A C10A C11A 102.5(12) . . ?
C17A C10A C9 133.0(11) . . ?
C11A C10A C9 123.2(8) . . ?
C10A C17A N2A 112.9(16) . . ?
C10A C17A H17A 123.5 . . ?
N2A C17A H17A 123.5 . . ?
C16A N2A C17A 107.6(16) . . ?
C16A N2A H2A 126.2 . . ?
C17A N2A H2A 126.2 . . ?
C16A C11A C12A 120.0 . . ?
C16A C11A C10A 109.2(10) . . ?
C12A C11A C10A 130.8(10) . . ?
N2A C16A C11A 107.5(12) . . ?
N2A C16A C15A 132.3(12) . . ?
C11A C16A C15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C2A O3A C19A 115.8(13) . . ?
C2A O3A K1 120.0(10) . . ?
C19A O3A K1 123.9(11) . . ?
O3A C2A C1A 114.4(12) . . ?
O3A C2A C3A 125.7(11) . . ?
C1A C2A C3A 119.8(6) . . ?
O1A C1A C6A 120.1(4) . . ?
O1A C1A C2A 118.9(7) . . ?
C6A C1A C2A 120.6(8) . . ?
C5A C6A C1A 118.8(9) . . ?
C5A C6A C7A 121.3(8) . . ?
C1A C6A C7A 119.1(5) . . ?
C4A C5A C6A 120.7(6) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
O3A C19A H19G 109.5 . . ?
O3A C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
O3A C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 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 O1A 1.918(3) . ?
Fe1 O1B 1.925(4) . ?
Fe1 O2A 1.991(4) . ?
Fe1 O2B 2.015(4) . ?
Fe1 N1A 2.204(5) . ?
Fe1 N1B 2.206(4) . ?
Fe1 K1 3.6394(16) . ?
K1 O1X 2.627(5) . ?
K1 O1A 2.644(4) . ?
K1 O3 2.739(10) . ?
K1 O3A 2.743(13) . ?
K1 O1B 2.763(4) . ?
K1 O4B 2.776(4) 4_466 ?
K1 O3B 2.797(4) . ?
K1 O1X 3.198(5) 4_566 ?
K1 C18B 3.528(6) 4_466 ?
O1B C1B 1.343(6) . ?
O2B C18B 1.273(7) . ?
O1A C1A 1.361(6) . ?
O1A C1 1.361(6) . ?
O3B C2B 1.375(6) . ?
O3B C19B 1.426(6) . ?
O2A C18A 1.296(7) . ?
N1A C7A 1.494(7) . ?
N1A C8A 1.495(7) . ?
N1A H1A 0.9800 . ?
O3 C2 1.366(11) . ?
O3 C19 1.429(13) . ?
O4B C18B 1.239(6) . ?
O4A C18A 1.223(7) . ?
N1B C8B 1.473(7) . ?
N1B C7B 1.492(7) . ?
N1B H1B 0.9800 . ?
N2B C17B 1.361(7) . ?
N2B C16B 1.370(7) . ?
N2B H2B 0.8600 . ?
C10B C17B 1.362(7) . ?
C10B C11B 1.434(8) . ?
C10B C9B 1.492(7) . ?
C1B C6B 1.396(7) . ?
C1B C2B 1.414(7) . ?
C18B C8B 1.530(8) . ?
N2 C17 1.338(13) . ?
N2 C16 1.371(10) . ?
N2 H2 0.8600 . ?
C11B C12B 1.398(8) . ?
C11B C16B 1.406(7) . ?
C10 C17 1.343(12) . ?
C10 C11 1.446(8) . ?
C10 C9 1.495(8) . ?
C16B C15B 1.394(8) . ?
C8B C9B 1.533(7) . ?
C8B H8B 0.9800 . ?
C17B H17B 0.9300 . ?
C17 H17 0.9300 . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C14 C13 1.3900 . ?
C14 H14 0.9300 . ?
C13 C12 1.3900 . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C18A C8A 1.517(8) . ?
C8A C9 1.532(8) . ?
C8A H8A 0.9800 . ?
C2B C3B 1.381(8) . ?
C6B C5B 1.383(8) . ?
C6B C7B 1.513(7) . ?
C7A C6 1.491(8) . ?
C7A C6A 1.491(8) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A H7AC 0.9700 . ?
C7A H7AD 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C19B H19A 0.9600 . ?
C19B H19B 0.9600 . ?
C19B H19C 0.9600 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 H5 0.9300 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C5B C4B 1.374(9) . ?
C5B H5B 0.9300 . ?
C9 C10A 1.495(8) . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C12B C13B 1.387(8) . ?
C12B H12B 0.9300 . ?
C14B C15B 1.365(9) . ?
C14B C13B 1.387(10) . ?
C14B H14B 0.9300 . ?
C3B C4B 1.383(9) . ?
C3B H3B 0.9300 . ?
C15B H15B 0.9300 . ?
C13B H13B 0.9300 . ?
C4B H4B 0.9300 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C10A C17A 1.354(17) . ?
C10A C11A 1.455(11) . ?
C17A N2A 1.381(19) . ?
C17A H17A 0.9300 . ?
N2A C16A 1.356(16) . ?
N2A H2A 0.8600 . ?
C11A C16A 1.3900 . ?
C11A C12A 1.3900 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.3900 . ?
C15A H15A 0.9300 . ?
C14A C13A 1.3900 . ?
C14A H14A 0.9300 . ?
C13A C12A 1.3900 . ?
C13A H13A 0.9300 . ?
C12A H12A 0.9300 . ?
O3A C2A 1.379(14) . ?
O3A C19A 1.428(16) . ?
C2A C1A 1.403(15) . ?
C2A C3A 1.3900 . ?
C1A C6A 1.3900 . ?
C6A C5A 1.403(16) . ?
C5A C4A 1.3900 . ?
C5A H5A 0.9300 . ?
C4A C3A 1.3900 . ?
C4A H4A 0.9300 . ?
C3A H3A 0.9300 . ?
C19A H19G 0.9600 . ?
C19A H19H 0.9600 . ?
C19A H19I 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2B H2B O2A 0.86 2.05 2.899(6) 170.3 1_655 yes
C19B H19B O2B 0.96 2.58 3.483(7) 156.5 4_466 yes
C7B H7BB O2A 0.97 2.56 3.123(7) 117.4 . yes
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
Fe1 O1B C1B C6B -0.2(8) . . . . ?
K1 O1B C1B C6B 168.2(4) . . . . ?
Fe1 O1B C1B C2B 179.4(4) . . . . ?
K1 O1B C1B C2B -12.2(7) . . . . ?
K1 O4B C18B O2B 61.6(7) 4_566 . . . ?
K1 O4B C18B C8B -116.9(5) 4_566 . . . ?
Fe1 O2B C18B O4B -164.5(4) . . . . ?
Fe1 O2B C18B C8B 14.1(6) . . . . ?
Fe1 O2B C18B K1 -126.4(2) . . . 4_566 ?
C17B C10B C11B C12B -178.4(6) . . . . ?
C9B C10B C11B C12B 5.0(10) . . . . ?
C17B C10B C11B C16B 1.5(6) . . . . ?
C9B C10B C11B C16B -175.2(5) . . . . ?
C17B N2B C16B C15B 177.9(6) . . . . ?
C17B N2B C16B C11B 1.1(6) . . . . ?
C12B C11B C16B N2B 178.3(5) . . . . ?
C10B C11B C16B N2B -1.6(6) . . . . ?
C12B C11B C16B C15B 1.2(8) . . . . ?
C10B C11B C16B C15B -178.7(5) . . . . ?
C7B N1B C8B C18B -151.4(4) . . . . ?
Fe1 N1B C8B C18B -27.6(5) . . . . ?
C7B N1B C8B C9B 81.7(6) . . . . ?
Fe1 N1B C8B C9B -154.5(4) . . . . ?
O4B C18B C8B N1B -169.9(5) . . . . ?
O2B C18B C8B N1B 11.5(7) . . . . ?
K1 C18B C8B N1B 137.8(4) 4_566 . . . ?
O4B C18B C8B C9B -42.3(7) . . . . ?
O2B C18B C8B C9B 139.1(5) . . . . ?
K1 C18B C8B C9B -94.6(5) 4_566 . . . ?
C16B N2B C17B C10B -0.1(6) . . . . ?
C11B C10B C17B N2B -0.9(6) . . . . ?
C9B C10B C17B N2B 175.8(5) . . . . ?
C16 N2 C17 C10 -0.7(18) . . . . ?
C11 C10 C17 N2 1.3(18) . . . . ?
C9 C10 C17 N2 -175.9(10) . . . . ?
C17 C10 C11 C16 -1.3(13) . . . . ?
C9 C10 C11 C16 175.6(7) . . . . ?
C17 C10 C11 C12 177.1(13) . . . . ?
C9 C10 C11 C12 -6(2) . . . . ?
C17 N2 C16 C15 -177.7(13) . . . . ?
C17 N2 C16 C11 -0.1(13) . . . . ?
C12 C11 C16 N2 -177.9(12) . . . . ?
C10 C11 C16 N2 0.9(10) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C10 C11 C16 C15 178.7(13) . . . . ?
N2 C16 C15 C14 177.3(15) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C13 -178.2(18) . . . . ?
Fe1 O2A C18A O4A -163.5(5) . . . . ?
Fe1 O2A C18A C8A 17.7(7) . . . . ?
C7A N1A C8A C18A -116.2(5) . . . . ?
Fe1 N1A C8A C18A 6.2(6) . . . . ?
C7A N1A C8A C9 120.8(5) . . . . ?
Fe1 N1A C8A C9 -116.7(4) . . . . ?
O4A C18A C8A N1A 166.2(6) . . . . ?
O2A C18A C8A N1A -14.9(7) . . . . ?
O4A C18A C8A C9 -70.3(8) . . . . ?
O2A C18A C8A C9 108.6(6) . . . . ?
C19B O3B C2B C3B 6.9(8) . . . . ?
K1 O3B C2B C3B -164.0(4) . . . . ?
C19B O3B C2B C1B -175.6(5) . . . . ?
K1 O3B C2B C1B 13.4(6) . . . . ?
O1B C1B C2B O3B -1.0(7) . . . . ?
C6B C1B C2B O3B 178.7(5) . . . . ?
O1B C1B C2B C3B 176.6(5) . . . . ?
C6B C1B C2B C3B -3.8(8) . . . . ?
O1B C1B C6B C5B -178.7(6) . . . . ?
C2B C1B C6B C5B 1.6(8) . . . . ?
O1B C1B C6B C7B -0.4(8) . . . . ?
C2B C1B C6B C7B 180.0(5) . . . . ?
C8A N1A C7A C6 55.7(6) . . . . ?
Fe1 N1A C7A C6 -67.7(5) . . . . ?
C8A N1A C7A C6A 55.7(6) . . . . ?
Fe1 N1A C7A C6A -67.7(5) . . . . ?
C17B C10B C9B C8B 83.0(7) . . . . ?
C11B C10B C9B C8B -101.0(7) . . . . ?
N1B C8B C9B C10B 58.4(7) . . . . ?
C18B C8B C9B C10B -66.7(6) . . . . ?
C19 O3 C2 C1 -174.1(10) . . . . ?
K1 O3 C2 C1 11.1(10) . . . . ?
C19 O3 C2 C3 9.9(14) . . . . ?
K1 O3 C2 C3 -164.9(4) . . . . ?
Fe1 O1A C1 C6 -51.2(6) . . . . ?
K1 O1A C1 C6 164.8(3) . . . . ?
Fe1 O1A C1 C2 133.6(4) . . . . ?
K1 O1A C1 C2 -10.4(5) . . . . ?
O3 C2 C1 O1A -0.9(8) . . . . ?
C3 C2 C1 O1A 175.2(6) . . . . ?
O3 C2 C1 C6 -176.1(8) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
O1A C1 C6 C5 -175.2(6) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
O1A C1 C6 C7A 6.3(7) . . . . ?
C2 C1 C6 C7A -178.6(6) . . . . ?
N1A C7A C6 C1 56.8(7) . . . . ?
N1A C7A C6 C5 -121.7(5) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C7A C6 C5 C4 178.5(6) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
O3 C2 C3 C4 175.9(9) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1B C6B C5B C4B 0.8(9) . . . . ?
C7B C6B C5B C4B -177.6(6) . . . . ?
C17 C10 C9 C8A 108.4(12) . . . . ?
C11 C10 C9 C8A -68.0(13) . . . . ?
N1A C8A C9 C10A -54.8(7) . . . . ?
C18A C8A C9 C10A -177.7(5) . . . . ?
N1A C8A C9 C10 -54.8(7) . . . . ?
C18A C8A C9 C10 -177.7(5) . . . . ?
C8B N1B C7B C6B 56.9(6) . . . . ?
Fe1 N1B C7B C6B -64.9(5) . . . . ?
C5B C6B C7B N1B -144.0(5) . . . . ?
C1B C6B C7B N1B 37.7(7) . . . . ?
C16B C11B C12B C13B -0.8(9) . . . . ?
C10B C11B C12B C13B 179.1(6) . . . . ?
O3B C2B C3B C4B -179.3(6) . . . . ?
C1B C2B C3B C4B 3.4(9) . . . . ?
C13B C14B C15B C16B 0.2(10) . . . . ?
N2B C16B C15B C14B -177.3(6) . . . . ?
C11B C16B C15B C14B -0.9(9) . . . . ?
C11B C12B C13B C14B 0.1(10) . . . . ?
C15B C14B C13B C12B 0.2(11) . . . . ?
C6B C5B C4B C3B -1.2(10) . . . . ?
C2B C3B C4B C5B -0.9(10) . . . . ?
C8A C9 C10A C17A 96(2) . . . . ?
C8A C9 C10A C11A -69.0(17) . . . . ?
C11A C10A C17A N2A -4(3) . . . . ?
C9 C10A C17A N2A -171.1(14) . . . . ?
C10A C17A N2A C16A 2(3) . . . . ?
C17A C10A C11A C16A 5(2) . . . . ?
C9 C10A C11A C16A 173.8(8) . . . . ?
C17A C10A C11A C12A -175(2) . . . . ?
C9 C10A C11A C12A -6(3) . . . . ?
C17A N2A C16A C11A 2(2) . . . . ?
C17A N2A C16A C15A 177(2) . . . . ?
C12A C11A C16A N2A 176(2) . . . . ?
C10A C11A C16A N2A -4.3(18) . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C10A C11A C16A C15A 180(2) . . . . ?
N2A C16A C15A C14A -175(3) . . . . ?
C11A C16A C15A C14A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C10A C11A C12A C13A -180(3) . . . . ?
C19A O3A C2A C1A -166.7(15) . . . . ?
K1 O3A C2A C1A 19.1(18) . . . . ?
C19A O3A C2A C3A 10(2) . . . . ?
K1 O3A C2A C3A -164.1(10) . . . . ?
Fe1 O1A C1A C6A -51.2(6) . . . . ?
K1 O1A C1A C6A 164.8(3) . . . . ?
Fe1 O1A C1A C2A 121.8(10) . . . . ?
K1 O1A C1A C2A -22.2(11) . . . . ?
O3A C2A C1A O1A 1.2(18) . . . . ?
C3A C2A C1A O1A -175.8(8) . . . . ?
O3A C2A C1A C6A 174.2(10) . . . . ?
C3A C2A C1A C6A -2.8(17) . . . . ?
O1A C1A C6A C5A 175.8(10) . . . . ?
C2A C1A C6A C5A 2.9(16) . . . . ?
O1A C1A C6A C7A 6.3(7) . . . . ?
C2A C1A C6A C7A -166.6(10) . . . . ?
N1A C7A C6A C5A -112.4(11) . . . . ?
N1A C7A C6A C1A 56.8(7) . . . . ?
C1A C6A C5A C4A -1.6(17) . . . . ?
C7A C6A C5A C4A 167.7(9) . . . . ?
C6A C5A C4A C3A 0.2(13) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
O3A C2A C3A C4A -175.3(15) . . . . ?
C1A C2A C3A C4A 1.3(13) . . . . ?
