# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_NaCl
_database_code_depnum_ccdc_archive 'CCDC 1935108'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;University of Warsaw, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_1_NaCl              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        420 Ang**3
RESPONSE: The unit cell contains four voids of total volume equal to 380 \%A3 (calculated in Mercury software). These voids probably remains empty -- the highest maximum electron density peak in the cell is less than 0.58 e-/\%A3. This is probably the reason why the crystals are damaged at temperatures below 200 K.
;
# Added during the CSD deposition process: Tuesday 18 June 2019 11:03 PM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28.75 H30 Cl Fe N2 Na O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         629.84

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   24.353(2)
_cell_length_b                   24.353(2)
_cell_length_c                   23.276(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13804.(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.3655
_cell_measurement_theta_max      22.6685
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.122
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5224

_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            82454
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             6101
_reflns_number_gt                3951
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2425
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.140
_refine_ls_number_reflns         6101
_refine_ls_number_parameters     436
_refine_ls_number_restraints     74
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1292P)²+19.3096P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1A 0.75460(4) 0.41751(4) 1.00284(7) 0.0637(5) Uani d . P . 0.919(6) A 1
Fe Fe1B 0.7490(6) 0.4060(7) 1.0346(11) 0.095(6) Uiso d . P . 0.081(6) A 2
Na Na1 0.84343(7) 0.33537(7) 0.50643(8) 0.0545(5) Uani d . . . 1.0 . .
O O1 0.63986(13) 0.39240(15) 0.84861(15) 0.0700(10) Uani d . . . 1.0 . .
O O2 0.68091(13) 0.36824(13) 0.72541(16) 0.0633(9) Uani d . . . 1.0 . .
O O3 0.77324(11) 0.30327(12) 0.57419(13) 0.0528(8) Uani d . . . 1.0 . .
O O4 0.75280(13) 0.36130(14) 0.47943(15) 0.0644(9) Uani d . . . 1.0 . .
O O5 0.83104(14) 0.32185(13) 0.40492(15) 0.0653(9) Uani d . . . 1.0 . .
O O6 0.91808(13) 0.27927(12) 0.46452(14) 0.0594(8) Uani d . . . 1.0 . .
O O7 0.86276(12) 0.25296(12) 0.56165(14) 0.0557(8) Uani d . . . 1.0 . .
N N1 0.75358(16) 0.33431(15) 0.90458(17) 0.0541(10) Uani d . . D 1.0 . .
H H1N 0.7892(14) 0.3169(19) 0.902(2) 0.073(15) Uiso d . . D 1.0 . .
N N2 0.79463(14) 0.30443(14) 0.78194(17) 0.0495(9) Uani d . . D 1.0 . .
H H2N 0.815(2) 0.292(2) 0.8159(17) 0.090(18) Uiso d . . D 1.0 . .
C C6 0.73353(19) 0.34877(18) 0.9584(2) 0.0556(11) Uani d . . D 1.0 . .
C C7 0.7595(2) 0.3338(2) 1.0095(2) 0.0749(15) Uani d . . D 1.0 . .
H H7 0.7923 0.3129 1.0127 0.09 Uiso calc U . R 1.0 A 1
C C8 0.7281(3) 0.3554(2) 1.0563(3) 0.0844(17) Uani d . . D 1.0 . .
H H8 0.7361 0.3513 1.096 0.101 Uiso calc U . R 1.0 A 1
C C9 0.6832(2) 0.3839(2) 1.0328(2) 0.0727(14) Uani d . . D 1.0 . .
H H9 0.6555 0.4024 1.054 0.087 Uiso calc U . R 1.0 A 1
C C10 0.6860(2) 0.3805(2) 0.9728(2) 0.0642(13) Uani d . . D 1.0 . .
H H10 0.6609 0.3963 0.9463 0.077 Uiso calc U . R 1.0 A 1
C C1A 0.7966(9) 0.4610(8) 0.9513(9) 0.091(8) Uani d . P D 0.50(2) A 1
H H1A 0.8043 0.447 0.9141 0.109 Uiso calc U P R 0.50(2) A 1
C C2A 0.8271(8) 0.4518(10) 1.0001(11) 0.116(7) Uani d U P D 0.50(2) A 1
H H2A 0.8631 0.4367 1.0011 0.139 Uiso calc U P R 0.50(2) A 1
C C3A 0.7956(11) 0.4688(11) 1.0496(8) 0.123(11) Uani d U P D 0.50(2) A 1
H H3A 0.8035 0.4618 1.0889 0.147 Uiso calc U P R 0.50(2) A 1
C C4A 0.7513(7) 0.4975(6) 1.0273(7) 0.085(5) Uani d U P D 0.50(2) A 1
H H4A 0.7246 0.5161 1.0498 0.101 Uiso calc U P R 0.50(2) A 1
C C5A 0.7513(7) 0.4952(7) 0.9667(7) 0.084(5) Uani d U P D 0.50(2) A 1
H H5A 0.7264 0.5128 0.9413 0.101 Uiso calc U P R 0.50(2) A 1
C C1B 0.8319(8) 0.4426(9) 0.9706(8) 0.110(6) Uani d U P D 0.50(2) A 2
H H1B 0.8559 0.4189 0.9502 0.132 Uiso calc U P R 0.50(2) A 2
C C2B 0.8289(7) 0.4474(8) 1.0299(7) 0.091(6) Uani d U P D 0.50(2) A 2
H H2B 0.8507 0.4283 1.0573 0.11 Uiso calc U P R 0.50(2) A 2
C C3B 0.7861(10) 0.4872(10) 1.0419(9) 0.135(11) Uani d . P D 0.50(2) A 2
H H3B 0.778 0.5031 1.0781 0.162 Uiso calc U P R 0.50(2) A 2
C C4B 0.7593(10) 0.4974(10) 0.9909(12) 0.112(7) Uani d U P D 0.50(2) A 2
H H4B 0.7242 0.514 0.9869 0.134 Uiso calc U P R 0.50(2) A 2
C C5B 0.7932(13) 0.4789(9) 0.9455(10) 0.124(11) Uani d . P D 0.50(2) A 2
H H5B 0.7905 0.4888 0.9061 0.149 Uiso calc U P R 0.50(2) A 2
C C11 0.73193(17) 0.34554(17) 0.8540(2) 0.0504(11) Uani d . . . 1.0 . .
C C12 0.75029(17) 0.33269(17) 0.7978(2) 0.0504(11) Uani d . . . 1.0 . .
C C13 0.68242(18) 0.37147(18) 0.8308(2) 0.0547(11) Uani d . . . 1.0 . .
C C14 0.70169(18) 0.35906(18) 0.7728(2) 0.0531(11) Uani d . . . 1.0 . .
C C15 0.81058(16) 0.28974(16) 0.7264(2) 0.0474(10) Uani d . . . 1.0 . .
C C16 0.85758(17) 0.25774(17) 0.7201(2) 0.0507(11) Uani d . . . 1.0 . .
H H16 0.877 0.2453 0.753 0.061 Uiso calc U . R 1.0 . .
C C17 0.87594(17) 0.24406(17) 0.6655(2) 0.0503(11) Uani d . . . 1.0 . .
H H17 0.9084 0.2228 0.6613 0.06 Uiso calc U . R 1.0 . .
C C18 0.84777(16) 0.26096(16) 0.6176(2) 0.0462(10) Uani d . . . 1.0 . .
C C19 0.79872(17) 0.29073(16) 0.6245(2) 0.0482(10) Uani d . . . 1.0 . .
C C20 0.78045(17) 0.30515(17) 0.6778(2) 0.0488(11) Uani d . . . 1.0 . .
H H20 0.7474 0.3256 0.6819 0.059 Uiso calc U . R 1.0 . .
C C21 0.72822(19) 0.3409(2) 0.5754(2) 0.0608(12) Uani d . . . 1.0 . .
H H21A 0.7404 0.3773 0.5894 0.073 Uiso calc U . R 1.0 . .
H H21B 0.6988 0.3273 0.601 0.073 Uiso calc U . R 1.0 . .
C C22 0.7080(2) 0.3450(2) 0.5155(2) 0.0719(15) Uani d . . . 1.0 . .
H H22A 0.6935 0.309 0.5027 0.086 Uiso calc U . R 1.0 . .
H H22B 0.678 0.3724 0.5131 0.086 Uiso calc U . R 1.0 . .
C C23 0.7419(2) 0.3555(3) 0.4200(2) 0.0831(17) Uani d . . . 1.0 . .
H H23A 0.7141 0.3827 0.4077 0.1 Uiso calc U . R 1.0 . .
H H23B 0.7274 0.3183 0.412 0.1 Uiso calc U . R 1.0 . .
C C24 0.7942(2) 0.3644(2) 0.3881(3) 0.0766(15) Uani d . . . 1.0 . .
H H24A 0.7875 0.3629 0.3462 0.092 Uiso calc U . R 1.0 . .
H H24B 0.8098 0.4008 0.3977 0.092 Uiso calc U . R 1.0 . .
C C25 0.8855(2) 0.3278(2) 0.3827(2) 0.0693(14) Uani d . . . 1.0 . .
H H25A 0.9022 0.3623 0.397 0.083 Uiso calc U . R 1.0 . .
H H25B 0.8847 0.3291 0.3402 0.083 Uiso calc U . R 1.0 . .
C C26 0.9179(2) 0.2797(2) 0.4027(2) 0.0708(14) Uani d . . . 1.0 . .
H H26A 0.9013 0.2453 0.388 0.085 Uiso calc U . R 1.0 . .
H H26B 0.956 0.2822 0.3881 0.085 Uiso calc U . R 1.0 . .
C C27 0.9217(2) 0.22501(18) 0.4871(2) 0.0632(13) Uani d . . . 1.0 . .
H H27A 0.9579 0.2089 0.4776 0.076 Uiso calc U . R 1.0 . .
H H27B 0.8928 0.2016 0.47 0.076 Uiso calc U . R 1.0 . .
C C28 0.91476(18) 0.22722(19) 0.5502(2) 0.0599(13) Uani d . . . 1.0 . .
H H28A 0.9154 0.1897 0.5665 0.072 Uiso calc U . R 1.0 . .
H H28B 0.9449 0.2487 0.5679 0.072 Uiso calc U . R 1.0 . .
Cl Cl1 0.86704(5) 0.27566(6) 0.88821(7) 0.0784(5) Uani d . . . 1.0 . .
C C1S 0.7362(13) 0.2468(14) 0.2672(12) 0.103(9) Uiso d . P . 0.25 . .
C C2S 0.7015(17) 0.2189(16) 0.2901(17) 0.102(10) Uiso d . P . 0.2 . .
C C3S 0.636(2) 0.183(2) 0.351(2) 0.117(16) Uiso d . P . 0.15 . .
C C4S 0.672(2) 0.211(2) 0.322(3) 0.114(16) Uiso d . P . 0.15 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1A C1A . 1.899(19) ?
Fe1A C3A . 1.93(2) ?
Fe1A C2A . 1.95(2) ?
Fe1A C10 . 2.024(5) ?
Fe1A C4A . 2.030(14) ?
Fe1A C6 . 2.033(4) ?
Fe1A C9 . 2.045(6) ?
Fe1A C7 . 2.049(5) ?
Fe1A C8 . 2.062(6) ?
Fe1A C5A . 2.073(17) ?
Fe1B C8 . 1.42(2) ?
Fe1B C9 . 1.691(17) ?
Fe1B C7 . 1.871(16) ?
Fe1B C3B . 2.18(3) ?
Fe1B C10 . 2.194(19) ?
Fe1B C2B . 2.20(2) ?
Fe1B C6 . 2.29(2) ?
Fe1B C4B . 2.46(3) ?
Na1 O4 . 2.380(4) ?
Na1 O5 . 2.404(4) ?
Na1 O7 . 2.429(3) ?
Na1 O3 . 2.454(3) ?
Na1 O6 . 2.474(3) ?
Na1 O1 7_544 2.546(4) ?
Na1 O2 7_544 2.609(4) ?
Na1 C13 7_544 3.052(5) ?
Na1 C25 . 3.062(6) ?
Na1 C14 7_544 3.084(5) ?
Na1 C24 . 3.086(6) ?
O1 C13 . 1.227(5) ?
O1 Na1 8_454 2.546(4) ?
O2 C14 . 1.235(6) ?
O2 Na1 8_454 2.609(4) ?
O3 C19 . 1.359(5) ?
O3 C21 . 1.430(5) ?
O4 C23 . 1.415(6) ?
O4 C22 . 1.433(6) ?
O5 C24 . 1.426(6) ?
O5 C25 . 1.431(6) ?
O6 C27 . 1.425(5) ?
O6 C26 . 1.439(6) ?
O7 C18 . 1.367(5) ?
O7 C28 . 1.438(5) ?
N1 C11 . 1.319(6) ?
N1 C6 . 1.391(6) ?
N1 H1N . 0.97(3) ?
N2 C12 . 1.332(5) ?
N2 C15 . 1.397(6) ?
N2 H2N . 0.97(3) ?
C6 C7 . 1.396(7) ?
C6 C10 . 1.431(7) ?
C7 C8 . 1.432(8) ?
C7 H7 . 0.95 ?
C8 C9 . 1.406(8) ?
C8 H8 . 0.95 ?
C9 C10 . 1.401(7) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
C1A C2A . 1.376(18) ?
C1A C5A . 1.428(17) ?
C1A H1A . 0.95 ?
C2A C3A . 1.445(17) ?
C2A H2A . 0.95 ?
C3A C4A . 1.385(17) ?
C3A H3A . 0.95 ?
C4A C5A . 1.413(17) ?
C4A H4A . 0.95 ?
C5A H5A . 0.95 ?
C1B C2B . 1.386(17) ?
C1B C5B . 1.418(18) ?
C1B H1B . 0.95 ?
C2B C3B . 1.451(16) ?
C2B H2B . 0.95 ?
C3B C4B . 1.377(17) ?
C3B H3B . 0.95 ?
C4B C5B . 1.414(18) ?
C4B H4B . 0.95 ?
C5B H5B . 0.95 ?
C11 C12 . 1.418(7) ?
C11 C13 . 1.464(6) ?
C12 C14 . 1.466(6) ?
C13 C14 . 1.461(7) ?
C13 Na1 8_454 3.052(5) ?
C14 Na1 8_454 3.084(5) ?
C15 C16 . 1.392(6) ?
C15 C20 . 1.399(6) ?
C16 C17 . 1.387(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.373(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.406(6) ?
C19 C20 . 1.364(6) ?
C20 H20 . 0.95 ?
C21 C22 . 1.481(7) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.490(8) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.488(7) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.479(7) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C1S C1S 13_655 1.06(5) ?
C1S C2S . 1.21(4) ?
C2S C4S . 1.06(6) ?
C3S C4S . 1.30(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1A Fe1A C3A . . 73.6(8) ?
C1A Fe1A C2A . . 41.8(6) ?
C3A Fe1A C2A . . 43.6(6) ?
C1A Fe1A C10 . . 118.4(7) ?
C3A Fe1A C10 . . 155.3(8) ?
C2A Fe1A C10 . . 157.7(8) ?
C1A Fe1A C4A . . 70.3(6) ?
C3A Fe1A C4A . . 40.8(5) ?
C2A Fe1A C4A . . 68.6(7) ?
C10 Fe1A C4A . . 119.5(5) ?
C1A Fe1A C6 . . 105.9(6) ?
C3A Fe1A C6 . . 161.4(8) ?
C2A Fe1A C6 . . 124.3(7) ?
C10 Fe1A C6 . . 41.30(19) ?
C4A Fe1A C6 . . 157.3(5) ?
C1A Fe1A C9 . . 153.7(8) ?
C3A Fe1A C9 . . 120.4(8) ?
C2A Fe1A C9 . . 161.9(8) ?
C10 Fe1A C9 . . 40.3(2) ?
C4A Fe1A C9 . . 104.8(5) ?
C6 Fe1A C9 . . 68.2(2) ?
C1A Fe1A C7 . . 124.8(5) ?
C3A Fe1A C7 . . 124.7(7) ?
C2A Fe1A C7 . . 112.0(7) ?
C10 Fe1A C7 . . 68.3(2) ?
C4A Fe1A C7 . . 159.3(5) ?
C6 Fe1A C7 . . 40.0(2) ?
C9 Fe1A C7 . . 68.0(2) ?
C1A Fe1A C8 . . 163.5(6) ?
C3A Fe1A C8 . . 107.2(7) ?
C2A Fe1A C8 . . 128.0(7) ?
C10 Fe1A C8 . . 67.9(2) ?
C4A Fe1A C8 . . 121.4(5) ?
C6 Fe1A C8 . . 67.9(2) ?
C9 Fe1A C8 . . 40.0(2) ?
C7 Fe1A C8 . . 40.8(2) ?
C1A Fe1A C5A . . 41.9(5) ?
C3A Fe1A C5A . . 70.1(8) ?
C2A Fe1A C5A . . 68.4(7) ?
C10 Fe1A C5A . . 103.6(6) ?
C4A Fe1A C5A . . 40.3(5) ?
C6 Fe1A C5A . . 122.4(5) ?
C9 Fe1A C5A . . 118.1(5) ?
C7 Fe1A C5A . . 160.4(5) ?
C8 Fe1A C5A . . 154.5(5) ?
C8 Fe1B C9 . . 52.8(7) ?
C8 Fe1B C7 . . 49.3(6) ?
C9 Fe1B C7 . . 79.8(7) ?
C8 Fe1B C3B . . 154.7(18) ?
C9 Fe1B C3B . . 133.1(11) ?
C7 Fe1B C3B . . 145.0(12) ?
C8 Fe1B C10 . . 74.8(7) ?
C9 Fe1B C10 . . 39.7(4) ?
C7 Fe1B C10 . . 68.0(6) ?
C3B Fe1B C10 . . 126.7(13) ?
C8 Fe1B C2B . . 137.0(12) ?
C9 Fe1B C2B . . 170.2(14) ?
C7 Fe1B C2B . . 107.1(9) ?
C3B Fe1B C2B . . 38.7(6) ?
C10 Fe1B C2B . . 135.8(14) ?
C8 Fe1B C6 . . 71.9(7) ?
C9 Fe1B C6 . . 68.3(6) ?
C7 Fe1B C6 . . 37.6(4) ?
C3B Fe1B C6 . . 132.9(14) ?
C10 Fe1B C6 . . 37.2(4) ?
C2B Fe1B C6 . . 112.7(11) ?
C8 Fe1B C4B . . 164.8(11) ?
C9 Fe1B C4B . . 112.0(11) ?
C7 Fe1B C4B . . 135.0(15) ?
C3B Fe1B C4B . . 33.8(6) ?
C10 Fe1B C4B . . 93.2(11) ?
C2B Fe1B C4B . . 58.2(8) ?
C6 Fe1B C4B . . 104.3(12) ?
O4 Na1 O5 . . 70.16(13) ?
O4 Na1 O7 . . 122.58(13) ?
O5 Na1 O7 . . 115.53(13) ?
O4 Na1 O3 . . 66.94(11) ?
O5 Na1 O3 . . 120.04(13) ?
O7 Na1 O3 . . 62.08(11) ?
O4 Na1 O6 . . 136.36(14) ?
O5 Na1 O6 . . 68.24(12) ?
O7 Na1 O6 . . 67.05(11) ?
O3 Na1 O6 . . 126.11(12) ?
O4 Na1 O1 . 7_544 102.12(14) ?
O5 Na1 O1 . 7_544 156.39(13) ?
O7 Na1 O1 . 7_544 87.62(13) ?
O3 Na1 O1 . 7_544 73.67(12) ?
O6 Na1 O1 . 7_544 121.35(13) ?
O4 Na1 O2 . 7_544 91.27(12) ?
O5 Na1 O2 . 7_544 83.98(12) ?
O7 Na1 O2 . 7_544 144.48(13) ?
O3 Na1 O2 . 7_544 135.34(12) ?
O6 Na1 O2 . 7_544 96.92(12) ?
O1 Na1 O2 7_544 7_544 73.73(12) ?
O4 Na1 C13 . 7_544 101.78(13) ?
O5 Na1 C13 . 7_544 134.33(14) ?
O7 Na1 C13 . 7_544 106.57(13) ?
O3 Na1 C13 . 7_544 94.42(13) ?
O6 Na1 C13 . 7_544 116.45(13) ?
O1 Na1 C13 7_544 7_544 23.12(11) ?
O2 Na1 C13 7_544 7_544 50.67(12) ?
O4 Na1 C25 . . 94.47(14) ?
O5 Na1 C25 . . 27.09(13) ?
O7 Na1 C25 . . 112.54(13) ?
O3 Na1 C25 . . 144.95(14) ?
O6 Na1 C25 . . 49.48(13) ?
O1 Na1 C25 7_544 . 141.10(14) ?
O2 Na1 C25 7_544 . 70.94(13) ?
C13 Na1 C25 7_544 . 119.09(15) ?
O4 Na1 C14 . 7_544 97.87(13) ?
O5 Na1 C14 . 7_544 107.13(14) ?
O7 Na1 C14 . 7_544 128.37(13) ?
O3 Na1 C14 . 7_544 118.32(13) ?
O6 Na1 C14 . 7_544 106.28(12) ?
O1 Na1 C14 7_544 7_544 50.65(12) ?
O2 Na1 C14 7_544 7_544 23.18(12) ?
C13 Na1 C14 7_544 7_544 27.54(13) ?
C25 Na1 C14 . 7_544 92.63(15) ?
O4 Na1 C24 . . 48.94(14) ?
O5 Na1 C24 . . 26.58(13) ?
O7 Na1 C24 . . 137.45(15) ?
O3 Na1 C24 . . 112.07(15) ?
O6 Na1 C24 . . 93.45(14) ?
O1 Na1 C24 7_544 . 133.26(15) ?
O2 Na1 C24 7_544 . 71.81(15) ?
C13 Na1 C24 7_544 . 115.97(15) ?
C25 Na1 C24 . . 45.94(15) ?
C14 Na1 C24 7_544 . 92.64(16) ?
C13 O1 Na1 . 8_454 102.3(3) ?
C14 O2 Na1 . 8_454 100.5(3) ?
C19 O3 C21 . . 118.5(4) ?
C19 O3 Na1 . . 107.9(2) ?
C21 O3 Na1 . . 110.0(3) ?
C23 O4 C22 . . 113.7(4) ?
C23 O4 Na1 . . 113.9(3) ?
C22 O4 Na1 . . 118.6(3) ?
C24 O5 C25 . . 114.2(4) ?
C24 O5 Na1 . . 104.4(3) ?
C25 O5 Na1 . . 103.0(3) ?
C27 O6 C26 . . 112.1(4) ?
C27 O6 Na1 . . 114.3(3) ?
C26 O6 Na1 . . 112.8(3) ?
C18 O7 C28 . . 118.3(3) ?
C18 O7 Na1 . . 109.6(2) ?
C28 O7 Na1 . . 115.7(3) ?
C11 N1 C6 . . 127.7(4) ?
C11 N1 H1N . . 114.(3) ?
C6 N1 H1N . . 118.(3) ?
C12 N2 C15 . . 127.8(4) ?
C12 N2 H2N . . 110.(3) ?
C15 N2 H2N . . 122.(3) ?
N1 C6 C7 . . 122.9(4) ?
N1 C6 C10 . . 129.1(4) ?
C7 C6 C10 . . 108.0(4) ?
N1 C6 Fe1A . . 125.3(3) ?
C7 C6 Fe1A . . 70.6(3) ?
C10 C6 Fe1A . . 69.0(3) ?
N1 C6 Fe1B . . 142.7(6) ?
C7 C6 Fe1B . . 54.8(6) ?
C10 C6 Fe1B . . 67.9(5) ?
C6 C7 C8 . . 108.0(5) ?
C6 C7 Fe1B . . 87.6(8) ?
C8 C7 Fe1B . . 48.9(8) ?
C6 C7 Fe1A . . 69.4(3) ?
C8 C7 Fe1A . . 70.1(3) ?
C6 C7 H7 . . 126.0 ?
C8 C7 H7 . . 126.0 ?
Fe1A C7 H7 . . 126.1 ?
C9 C8 Fe1B . . 73.3(7) ?
C9 C8 C7 . . 107.5(5) ?
Fe1B C8 C7 . . 81.8(9) ?
C9 C8 Fe1A . . 69.3(3) ?
C7 C8 Fe1A . . 69.1(3) ?
C9 C8 H8 . . 126.2 ?
C7 C8 H8 . . 126.2 ?
Fe1A C8 H8 . . 126.9 ?
C10 C9 C8 . . 108.7(5) ?
C10 C9 Fe1B . . 89.9(9) ?
C8 C9 Fe1B . . 53.8(8) ?
C10 C9 Fe1A . . 69.1(3) ?
C8 C9 Fe1A . . 70.7(3) ?
C10 C9 H9 . . 125.6 ?
C8 C9 H9 . . 125.6 ?
Fe1A C9 H9 . . 126.2 ?
C9 C10 C6 . . 107.7(5) ?
C9 C10 Fe1A . . 70.7(3) ?
C6 C10 Fe1A . . 69.7(3) ?
C9 C10 Fe1B . . 50.4(7) ?
C6 C10 Fe1B . . 74.9(5) ?
C9 C10 H10 . . 126.1 ?
C6 C10 H10 . . 126.1 ?
Fe1A C10 H10 . . 125.1 ?
C2A C1A C5A . . 107.8(14) ?
C2A C1A Fe1A . . 71.3(12) ?
C5A C1A Fe1A . . 75.6(10) ?
C2A C1A H1A . . 126.1 ?
C5A C1A H1A . . 126.1 ?
Fe1A C1A H1A . . 118.9 ?
C1A C2A C3A . . 108.9(14) ?
C1A C2A Fe1A . . 66.9(12) ?
C3A C2A Fe1A . . 67.4(13) ?
C1A C2A H2A . . 125.5 ?
C3A C2A H2A . . 125.5 ?
Fe1A C2A H2A . . 131.8 ?
C4A C3A C2A . . 105.0(14) ?
C4A C3A Fe1A . . 73.3(11) ?
C2A C3A Fe1A . . 68.9(12) ?
C4A C3A H3A . . 127.5 ?
C2A C3A H3A . . 127.5 ?
Fe1A C3A H3A . . 122.1 ?
C3A C4A C5A . . 110.8(14) ?
C3A C4A Fe1A . . 65.9(12) ?
C5A C4A Fe1A . . 71.5(9) ?
C3A C4A H4A . . 124.6 ?
C5A C4A H4A . . 124.6 ?
Fe1A C4A H4A . . 129.8 ?
C4A C5A C1A . . 105.8(13) ?
C4A C5A Fe1A . . 68.2(9) ?
C1A C5A Fe1A . . 62.5(10) ?
C4A C5A H5A . . 127.1 ?
C1A C5A H5A . . 127.1 ?
Fe1A C5A H5A . . 133.6 ?
C2B C1B C5B . . 108.9(15) ?
C2B C1B H1B . . 125.6 ?
C5B C1B H1B . . 125.6 ?
C1B C2B C3B . . 106.6(13) ?
C1B C2B Fe1B . . 93.3(13) ?
C3B C2B Fe1B . . 70.1(12) ?
C1B C2B H2B . . 126.7 ?
C3B C2B H2B . . 126.7 ?
Fe1B C2B H2B . . 103.7 ?
C4B C3B C2B . . 107.2(14) ?
C4B C3B Fe1B . . 84.3(15) ?
C2B C3B Fe1B . . 71.2(12) ?
C4B C3B H3B . . 126.4 ?
C2B C3B H3B . . 126.4 ?
Fe1B C3B H3B . . 110.8 ?
C3B C4B C5B . . 108.1(16) ?
C3B C4B Fe1B . . 61.8(13) ?
C5B C4B Fe1B . . 94.6(15) ?
C3B C4B H4B . . 126.0 ?
C5B C4B H4B . . 126.0 ?
Fe1B C4B H4B . . 109.5 ?
C4B C5B C1B . . 106.1(16) ?
C4B C5B H5B . . 126.9 ?
C1B C5B H5B . . 126.9 ?
N1 C11 C12 . . 130.7(4) ?
N1 C11 C13 . . 138.3(4) ?
C12 C11 C13 . . 90.9(4) ?
N2 C12 C11 . . 128.6(4) ?
N2 C12 C14 . . 140.5(5) ?
C11 C12 C14 . . 90.8(4) ?
O1 C13 C14 . . 132.0(4) ?
O1 C13 C11 . . 138.7(5) ?
C14 C13 C11 . . 89.2(4) ?
O1 C13 Na1 . 8_454 54.6(2) ?
C14 C13 Na1 . 8_454 77.4(3) ?
C11 C13 Na1 . 8_454 165.3(3) ?
O2 C14 C13 . . 131.1(4) ?
O2 C14 C12 . . 139.8(5) ?
C13 C14 C12 . . 89.1(4) ?
O2 C14 Na1 . 8_454 56.3(2) ?
C13 C14 Na1 . 8_454 75.0(2) ?
C12 C14 Na1 . 8_454 162.7(3) ?
C16 C15 N2 . . 118.0(4) ?
C16 C15 C20 . . 119.8(4) ?
N2 C15 C20 . . 122.2(4) ?
C17 C16 C15 . . 119.7(4) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C18 C17 C16 . . 120.7(4) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
O7 C18 C17 . . 126.7(4) ?
O7 C18 C19 . . 114.1(4) ?
C17 C18 C19 . . 119.2(4) ?
O3 C19 C20 . . 125.2(4) ?
O3 C19 C18 . . 113.9(4) ?
C20 C19 C18 . . 120.8(4) ?
C19 C20 C15 . . 119.7(4) ?
C19 C20 H20 . . 120.2 ?
C15 C20 H20 . . 120.2 ?
O3 C21 C22 . . 106.2(4) ?
O3 C21 H21A . . 110.5 ?
C22 C21 H21A . . 110.5 ?
O3 C21 H21B . . 110.5 ?
C22 C21 H21B . . 110.5 ?
H21A C21 H21B . . 108.7 ?
O4 C22 C21 . . 108.5(4) ?
O4 C22 H22A . . 110.0 ?
C21 C22 H22A . . 110.0 ?
O4 C22 H22B . . 110.0 ?
C21 C22 H22B . . 110.0 ?
H22A C22 H22B . . 108.4 ?
O4 C23 C24 . . 108.2(5) ?
O4 C23 H23A . . 110.1 ?
C24 C23 H23A . . 110.1 ?
O4 C23 H23B . . 110.1 ?
C24 C23 H23B . . 110.1 ?
H23A C23 H23B . . 108.4 ?
O5 C24 C23 . . 107.2(5) ?
O5 C24 Na1 . . 49.0(2) ?
C23 C24 Na1 . . 81.6(3) ?
O5 C24 H24A . . 110.3 ?
C23 C24 H24A . . 110.3 ?
Na1 C24 H24A . . 159.2 ?
O5 C24 H24B . . 110.3 ?
C23 C24 H24B . . 110.3 ?
Na1 C24 H24B . . 81.6 ?
H24A C24 H24B . . 108.5 ?
O5 C25 C26 . . 107.3(4) ?
O5 C25 Na1 . . 49.9(2) ?
C26 C25 Na1 . . 86.0(3) ?
O5 C25 H25A . . 110.2 ?
C26 C25 H25A . . 110.2 ?
Na1 C25 H25A . . 76.8 ?
O5 C25 H25B . . 110.2 ?
C26 C25 H25B . . 110.2 ?
Na1 C25 H25B . . 158.7 ?
H25A C25 H25B . . 108.5 ?
O6 C26 C25 . . 108.6(4) ?
O6 C26 H26A . . 110.0 ?
C25 C26 H26A . . 110.0 ?
O6 C26 H26B . . 110.0 ?
C25 C26 H26B . . 110.0 ?
H26A C26 H26B . . 108.3 ?
O6 C27 C28 . . 109.0(4) ?
O6 C27 H27A . . 109.9 ?
C28 C27 H27A . . 109.9 ?
O6 C27 H27B . . 109.9 ?
C28 C27 H27B . . 109.9 ?
H27A C27 H27B . . 108.3 ?
O7 C28 C27 . . 107.5(4) ?
O7 C28 H28A . . 110.2 ?
C27 C28 H28A . . 110.2 ?
O7 C28 H28B . . 110.2 ?
C27 C28 H28B . . 110.2 ?
H28A C28 H28B . . 108.5 ?
C1S C1S C2S 13_655 . 150.(5) ?
C4S C2S C1S . . 153.(5) ?
C2S C4S C3S . . 157.(7) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 N1 C6 C7 . . . . 178.9(5) ?
C11 N1 C6 C10 . . . . -2.1(8) ?
C11 N1 C6 Fe1A . . . . -92.7(5) ?
C11 N1 C6 Fe1B . . . . -107.6(10) ?
N1 C6 C7 C8 . . . . 179.9(5) ?
C10 C6 C7 C8 . . . . 0.7(6) ?
Fe1A C6 C7 C8 . . . . 59.7(4) ?
Fe1B C6 C7 C8 . . . . 45.1(7) ?
N1 C6 C7 Fe1B . . . . 134.7(7) ?
C10 C6 C7 Fe1B . . . . -44.5(7) ?
N1 C6 C7 Fe1A . . . . 120.2(4) ?
C10 C6 C7 Fe1A . . . . -59.1(3) ?
C8 Fe1B C7 C6 . . . . 116.6(7) ?
C9 Fe1B C7 C6 . . . . 67.5(8) ?
C3B Fe1B C7 C6 . . . . -95.(3) ?
C10 Fe1B C7 C6 . . . . 28.0(5) ?
C2B Fe1B C7 C6 . . . . -105.3(11) ?
C4B Fe1B C7 C6 . . . . -43.5(13) ?
C9 Fe1B C7 C8 . . . . -49.0(6) ?
C3B Fe1B C7 C8 . . . . 148.(3) ?
C10 Fe1B C7 C8 . . . . -88.6(6) ?
C2B Fe1B C7 C8 . . . . 138.2(15) ?
C6 Fe1B C7 C8 . . . . -116.6(7) ?
C4B Fe1B C7 C8 . . . . -160.0(16) ?
C7 Fe1B C8 C9 . . . . -111.1(6) ?
C3B Fe1B C8 C9 . . . . 114.(3) ?
C10 Fe1B C8 C9 . . . . -37.4(3) ?
C2B Fe1B C8 C9 . . . . 180.(2) ?
C6 Fe1B C8 C9 . . . . -76.1(4) ?
C4B Fe1B C8 C9 . . . . 2.(6) ?
C9 Fe1B C8 C7 . . . . 111.1(6) ?
C3B Fe1B C8 C7 . . . . -135.(3) ?
C10 Fe1B C8 C7 . . . . 73.8(5) ?
C2B Fe1B C8 C7 . . . . -69.2(19) ?
C6 Fe1B C8 C7 . . . . 35.0(3) ?
C4B Fe1B C8 C7 . . . . 113.(6) ?
C6 C7 C8 C9 . . . . -0.4(7) ?
Fe1B C7 C8 C9 . . . . 69.6(9) ?
Fe1A C7 C8 C9 . . . . 58.9(4) ?
C6 C7 C8 Fe1B . . . . -70.0(9) ?
C6 C7 C8 Fe1A . . . . -59.3(4) ?
Fe1B C8 C9 C10 . . . . 75.5(10) ?
C7 C8 C9 C10 . . . . 0.0(7) ?
Fe1A C8 C9 C10 . . . . 58.7(4) ?
C7 C8 C9 Fe1B . . . . -75.5(10) ?
C7 C8 C9 Fe1A . . . . -58.7(4) ?
C8 Fe1B C9 C10 . . . . -113.5(7) ?
C7 Fe1B C9 C10 . . . . -67.6(8) ?
C3B Fe1B C9 C10 . . . . 99.(2) ?
C6 Fe1B C9 C10 . . . . -30.3(4) ?
C4B Fe1B C9 C10 . . . . 67.0(12) ?
C7 Fe1B C9 C8 . . . . 45.9(5) ?
C3B Fe1B C9 C8 . . . . -148.(3) ?
C10 Fe1B C9 C8 . . . . 113.5(7) ?
C6 Fe1B C9 C8 . . . . 83.2(6) ?
C4B Fe1B C9 C8 . . . . -179.5(16) ?
C8 C9 C10 C6 . . . . 0.4(6) ?
Fe1B C9 C10 C6 . . . . 51.8(7) ?
Fe1A C9 C10 C6 . . . . 60.1(3) ?
C8 C9 C10 Fe1A . . . . -59.7(4) ?
C8 C9 C10 Fe1B . . . . -51.4(7) ?
N1 C6 C10 C9 . . . . -179.8(5) ?
C7 C6 C10 C9 . . . . -0.7(6) ?
Fe1A C6 C10 C9 . . . . -60.7(4) ?
Fe1B C6 C10 C9 . . . . -38.9(8) ?
N1 C6 C10 Fe1A . . . . -119.1(5) ?
C7 C6 C10 Fe1A . . . . 60.1(4) ?
N1 C6 C10 Fe1B . . . . -141.0(8) ?
C7 C6 C10 Fe1B . . . . 38.2(8) ?
C3A Fe1A C1A C2A . . . . 36.6(10) ?
C10 Fe1A C1A C2A . . . . -166.8(10) ?
C4A Fe1A C1A C2A . . . . 79.5(11) ?
C6 Fe1A C1A C2A . . . . -124.0(11) ?
C9 Fe1A C1A C2A . . . . 163.1(13) ?
C7 Fe1A C1A C2A . . . . -84.6(12) ?
C8 Fe1A C1A C2A . . . . -58.(3) ?
C5A Fe1A C1A C2A . . . . 114.9(15) ?
C3A Fe1A C1A C5A . . . . -78.3(11) ?
C2A Fe1A C1A C5A . . . . -114.9(15) ?
C10 Fe1A C1A C5A . . . . 78.3(11) ?
C4A Fe1A C1A C5A . . . . -35.4(9) ?
C6 Fe1A C1A C5A . . . . 121.1(10) ?
C9 Fe1A C1A C5A . . . . 48.2(19) ?
C7 Fe1A C1A C5A . . . . 160.5(9) ?
C8 Fe1A C1A C5A . . . . -173.4(17) ?
C5A C1A C2A C3A . . . . 13.(3) ?
Fe1A C1A C2A C3A . . . . -54.1(18) ?
C5A C1A C2A Fe1A . . . . 67.4(14) ?
C1A C2A C3A C4A . . . . -11.(3) ?
Fe1A C2A C3A C4A . . . . -65.0(16) ?
C1A C2A C3A Fe1A . . . . 53.8(17) ?
C2A C3A C4A C5A . . . . 5.(3) ?
Fe1A C3A C4A C5A . . . . -57.2(14) ?
C2A C3A C4A Fe1A . . . . 62.0(16) ?
C3A C4A C5A C1A . . . . 3.(2) ?
Fe1A C4A C5A C1A . . . . -51.0(12) ?
C3A C4A C5A Fe1A . . . . 54.0(16) ?
C2A C1A C5A C4A . . . . -10.(2) ?
Fe1A C1A C5A C4A . . . . 54.5(13) ?
C2A C1A C5A Fe1A . . . . -64.5(15) ?
C5B C1B C2B C3B . . . . 1.(2) ?
C5B C1B C2B Fe1B . . . . 71.4(17) ?
C1B C2B C3B C4B . . . . 10.(2) ?
Fe1B C2B C3B C4B . . . . -77.6(18) ?
C1B C2B C3B Fe1B . . . . 87.5(16) ?
C2B C3B C4B C5B . . . . -17.(3) ?
Fe1B C3B C4B C5B . . . . -85.(2) ?
C2B C3B C4B Fe1B . . . . 68.3(15) ?
C3B C4B C5B C1B . . . . 18.(3) ?
Fe1B C4B C5B C1B . . . . -44.0(19) ?
C2B C1B C5B C4B . . . . -12.(3) ?
C6 N1 C11 C12 . . . . 179.2(4) ?
C6 N1 C11 C13 . . . . -4.3(8) ?
C15 N2 C12 C11 . . . . 176.4(4) ?
C15 N2 C12 C14 . . . . 1.0(8) ?
N1 C11 C12 N2 . . . . 1.4(7) ?
C13 C11 C12 N2 . . . . -176.2(4) ?
N1 C11 C12 C14 . . . . 178.5(5) ?
C13 C11 C12 C14 . . . . 0.9(3) ?
Na1 O1 C13 C14 8_454 . . . 3.0(6) ?
Na1 O1 C13 C11 8_454 . . . -171.6(5) ?
N1 C11 C13 O1 . . . . -2.2(10) ?
C12 C11 C13 O1 . . . . 175.1(6) ?
N1 C11 C13 C14 . . . . -178.2(5) ?
C12 C11 C13 C14 . . . . -0.9(3) ?
N1 C11 C13 Na1 . . . 8_454 -154.1(10) ?
C12 C11 C13 Na1 . . . 8_454 23.2(13) ?
Na1 O2 C14 C13 8_454 . . . -6.4(5) ?
Na1 O2 C14 C12 8_454 . . . 171.4(5) ?
O1 C13 C14 O2 . . . . 3.0(9) ?
C11 C13 C14 O2 . . . . 179.5(5) ?
Na1 C13 C14 O2 8_454 . . . 5.5(5) ?
O1 C13 C14 C12 . . . . -175.6(5) ?
C11 C13 C14 C12 . . . . 0.8(3) ?
Na1 C13 C14 C12 8_454 . . . -173.1(3) ?
O1 C13 C14 Na1 . . . 8_454 -2.5(5) ?
C11 C13 C14 Na1 . . . 8_454 173.9(3) ?
N2 C12 C14 O2 . . . . -2.9(10) ?
C11 C12 C14 O2 . . . . -179.3(6) ?
N2 C12 C14 C13 . . . . 175.5(5) ?
C11 C12 C14 C13 . . . . -0.9(3) ?
N2 C12 C14 Na1 . . . 8_454 152.5(8) ?
C11 C12 C14 Na1 . . . 8_454 -23.9(11) ?
C12 N2 C15 C16 . . . . -177.1(4) ?
C12 N2 C15 C20 . . . . 1.6(6) ?
N2 C15 C16 C17 . . . . -177.5(4) ?
C20 C15 C16 C17 . . . . 3.7(6) ?
C15 C16 C17 C18 . . . . -1.1(6) ?
C28 O7 C18 C17 . . . . -4.1(6) ?
Na1 O7 C18 C17 . . . . -139.5(4) ?
C28 O7 C18 C19 . . . . 174.6(3) ?
Na1 O7 C18 C19 . . . . 39.1(4) ?
C16 C17 C18 O7 . . . . 176.2(4) ?
C16 C17 C18 C19 . . . . -2.3(6) ?
C21 O3 C19 C20 . . . . 9.5(6) ?
Na1 O3 C19 C20 . . . . 135.3(4) ?
C21 O3 C19 C18 . . . . -169.8(4) ?
Na1 O3 C19 C18 . . . . -44.1(4) ?
O7 C18 C19 O3 . . . . 3.9(5) ?
C17 C18 C19 O3 . . . . -177.4(3) ?
O7 C18 C19 C20 . . . . -175.6(4) ?
C17 C18 C19 C20 . . . . 3.2(6) ?
O3 C19 C20 C15 . . . . -179.9(4) ?
C18 C19 C20 C15 . . . . -0.6(6) ?
C16 C15 C20 C19 . . . . -2.9(6) ?
N2 C15 C20 C19 . . . . 178.4(4) ?
C19 O3 C21 C22 . . . . -178.2(4) ?
Na1 O3 C21 C22 . . . . 57.1(4) ?
C23 O4 C22 C21 . . . . 167.4(5) ?
Na1 O4 C22 C21 . . . . 29.5(5) ?
O3 C21 C22 O4 . . . . -56.3(5) ?
C22 O4 C23 C24 . . . . -170.4(5) ?
Na1 O4 C23 C24 . . . . -30.4(6) ?
C25 O5 C24 C23 . . . . -173.6(5) ?
Na1 O5 C24 C23 . . . . -61.9(5) ?
C25 O5 C24 Na1 . . . . -111.7(4) ?
O4 C23 C24 O5 . . . . 63.5(6) ?
O4 C23 C24 Na1 . . . . 21.2(4) ?
C24 O5 C25 C26 . . . . -178.4(4) ?
Na1 O5 C25 C26 . . . . 69.1(4) ?
C24 O5 C25 Na1 . . . . 112.6(4) ?
C27 O6 C26 C25 . . . . 149.8(4) ?
Na1 O6 C26 C25 . . . . 19.0(5) ?
O5 C25 C26 O6 . . . . -59.9(6) ?
Na1 C25 C26 O6 . . . . -14.1(4) ?
C26 O6 C27 C28 . . . . -173.0(4) ?
Na1 O6 C27 C28 . . . . -43.0(5) ?
C18 O7 C28 C27 . . . . -178.3(3) ?
Na1 O7 C28 C27 . . . . -45.4(4) ?
O6 C27 C28 O7 . . . . 57.2(5) ?
C1S C1S C2S C4S 13_655 . . . -174.(11) ?
C1S C2S C4S C3S . . . . -171.(11) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N Cl1 . 0.97(3) 2.17(3) 3.134(4) 174.(4) ?
N2 H2N Cl1 . 0.97(3) 2.15(3) 3.117(4) 172.(5) ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_KCl
_database_code_depnum_ccdc_archive 'CCDC 1935109'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;University of Warsaw, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H78 Cl2 Fe2 K2 N4 O17'
_chemical_formula_iupac          ?
_chemical_formula_weight         1436.10

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   37.465(2)
_cell_length_b                   10.0612(5)
_cell_length_c                   17.8868(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.909(2)
_cell_angle_gamma                90
_cell_volume                     6544.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.2402
_cell_measurement_theta_max      24.9990
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.044
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000

_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1 (Bruker AXS
Inc., 2012)
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            149448
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             5755
_reflns_number_gt                4575
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1401
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.098
_refine_ls_number_reflns         5755
_refine_ls_number_parameters     464
_refine_ls_number_restraints     33
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+17.2151P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2017 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.46006(2) 0.24101(6) 0.53413(3) 0.03583(18) Uani d . . . 1.0 . .
K K1 0.17585(2) 0.83707(8) 0.69787(4) 0.0327(2) Uani d . . . 1.0 . .
Cl Cl1 0.11077(3) 0.82743(10) 0.53464(5) 0.0342(2) Uani d . . . 1.0 . .
O O1 0.34268(10) 0.1143(3) 0.57011(18) 0.0567(9) Uani d . . . 1.0 . .
O O2 0.29388(8) 0.3276(3) 0.63789(14) 0.0412(7) Uani d . . . 1.0 . .
O O3 0.23454(7) 0.9277(3) 0.63984(14) 0.0329(6) Uani d . . . 1.0 . .
O O4 0.19350(8) 1.1035(3) 0.70849(14) 0.0387(7) Uani d . . . 1.0 . .
O O8 0.21464(7) 0.6776(2) 0.61873(13) 0.0295(6) Uani d . . . 1.0 . .
N N1 0.38171(9) 0.3673(3) 0.49605(16) 0.0307(7) Uani d . . . 1.0 . .
H H1N 0.3847(12) 0.450(5) 0.486(2) 0.046 Uiso d U . . 1.0 . .
N N2 0.32840(8) 0.5698(3) 0.54448(17) 0.0299(7) Uani d . . . 1.0 . .
H H2N 0.3438(12) 0.601(5) 0.523(2) 0.045 Uiso d U . . 1.0 . .
C C1 0.47183(11) 0.3537(5) 0.6314(2) 0.0409(10) Uani d . . . 1.0 . .
H H1 0.454781 0.408019 0.648963 0.049 Uiso calc U . R 1.0 . .
C C2 0.47929(12) 0.2192(5) 0.6503(2) 0.0434(10) Uani d . . . 1.0 . .
H H2 0.468436 0.167569 0.683424 0.052 Uiso calc U . R 1.0 . .
C C3 0.50576(13) 0.1742(6) 0.6114(3) 0.0565(13) Uani d . . . 1.0 . .
H H3 0.515664 0.086971 0.613398 0.068 Uiso calc U . R 1.0 . .
C C4 0.51488(13) 0.2838(6) 0.5687(3) 0.0599(14) Uani d . . . 1.0 . .
H H4 0.531949 0.282389 0.537056 0.072 Uiso calc U . R 1.0 . .
C C5 0.49400(12) 0.3944(5) 0.5817(2) 0.0484(11) Uani d . . . 1.0 . .
H H5 0.49471 0.480879 0.560825 0.058 Uiso calc U . R 1.0 . .
C C6 0.40599(11) 0.2721(4) 0.4789(2) 0.0342(9) Uani d . . . 1.0 . .
C C7 0.41168(13) 0.1386(4) 0.5050(2) 0.0450(11) Uani d . . . 1.0 . .
H H7 0.400103 0.09484 0.539877 0.054 Uiso calc U . R 1.0 . .
C C8 0.43797(14) 0.0836(5) 0.4687(2) 0.0559(13) Uani d . . . 1.0 . .
H H8 0.44681 -0.005201 0.474712 0.067 Uiso calc U . R 1.0 . .
C C9 0.44902(15) 0.1816(5) 0.4223(2) 0.0605(14) Uani d . . . 1.0 . .
H H9 0.466524 0.170021 0.392187 0.073 Uiso calc U . R 1.0 . .
C C10 0.42953(12) 0.2994(5) 0.4283(2) 0.0439(11) Uani d . . . 1.0 . .
H H10 0.43162 0.381566 0.403536 0.053 Uiso calc U . R 1.0 . .
C C14 0.31560(11) 0.3345(4) 0.5960(2) 0.0368(9) Uani d . . . 1.0 . .
C C13 0.33910(12) 0.2353(4) 0.5671(2) 0.0398(10) Uani d . . . 1.0 . .
C C12 0.33151(10) 0.4393(4) 0.55628(18) 0.0288(8) Uani d . . . 1.0 . .
C C11 0.35532(10) 0.3472(4) 0.53377(18) 0.0322(9) Uani d . . . 1.0 . .
C C16 0.31468(10) 0.7916(4) 0.5788(2) 0.0318(9) Uani d . . . 1.0 . .
H H16 0.337294 0.820058 0.569005 0.038 Uiso calc U . R 1.0 . .
C C15 0.30436(10) 0.6603(4) 0.56833(18) 0.0287(8) Uani d . . . 1.0 . .
C C17 0.29233(10) 0.8820(4) 0.60360(19) 0.0309(9) Uani d . . . 1.0 . .
H H17 0.299922 0.972055 0.61146 0.037 Uiso calc U . R 1.0 . .
C C18 0.25908(10) 0.8433(4) 0.61713(19) 0.0279(8) Uani d . . . 1.0 . .
C C19 0.24842(9) 0.7090(4) 0.60522(18) 0.0269(8) Uani d . . . 1.0 . .
C C20 0.27073(9) 0.6188(4) 0.58123(18) 0.0270(8) Uani d . . . 1.0 . .
H H20 0.263379 0.528539 0.573407 0.032 Uiso calc U . R 1.0 . .
C C21 0.24766(11) 1.0589(4) 0.6625(3) 0.0425(10) Uani d . . . 1.0 . .
H H21A 0.26222 1.092597 0.627125 0.051 Uiso calc U . R 1.0 . .
H H21B 0.263792 1.056656 0.715241 0.051 Uiso calc U . R 1.0 . .
C C22 0.21562(12) 1.1491(4) 0.6605(3) 0.0447(10) Uani d . . . 1.0 . .
H H22A 0.224795 1.239224 0.677166 0.054 Uiso calc U . R 1.0 . .
H H22B 0.200558 1.155423 0.606991 0.054 Uiso calc U . R 1.0 . .
C C23 0.16426(12) 1.1945(4) 0.7076(2) 0.0388(10) Uani d . . . 1.0 . .
H H23A 0.15074 1.211861 0.653729 0.047 Uiso calc U . R 1.0 . .
H H23B 0.17439 1.279838 0.730936 0.047 Uiso calc U . R 1.0 . .
C C24 0.13861(13) 1.1382(4) 0.7516(2) 0.0431(10) Uani d . . . 1.0 . .
H H24A 0.151982 1.122305 0.805719 0.052 Uiso calc U . R 1.0 A 1
H H24B 0.1185 1.20206 0.751485 0.052 Uiso calc U . R 1.0 A 1
O O5 0.12371(7) 1.0167(3) 0.71724(14) 0.0359(6) Uani d . P . 0.609(9) B 1
C C25 0.0962(6) 0.9720(19) 0.7538(12) 0.031(2) Uani d U P . 0.609(9) B 1
H H25A 0.075698 1.036488 0.746376 0.038 Uiso calc U P R 0.609(9) B 1
H H25B 0.106536 0.959182 0.809742 0.038 Uiso calc U P R 0.609(9) B 1
C C26 0.0834(2) 0.8429(9) 0.7155(5) 0.032(2) Uani d . P . 0.609(9) B 1
H H26A 0.061244 0.811703 0.731126 0.039 Uiso calc U P R 0.609(9) B 1
H H26B 0.077144 0.854 0.658802 0.039 Uiso calc U P R 0.609(9) B 1
O O6 0.11265(17) 0.7482(5) 0.7383(4) 0.0306(12) Uani d . P . 0.609(9) B 1
C C27 0.10270(18) 0.6237(6) 0.7009(4) 0.0337(19) Uani d . P . 0.609(9) B 1
H H27A 0.097031 0.635902 0.644387 0.04 Uiso calc U P R 0.609(9) B 1
H H27B 0.080443 0.588583 0.714743 0.04 Uiso calc U P R 0.609(9) B 1
C C28 0.13354(19) 0.5276(6) 0.7250(4) 0.0314(18) Uani d . P . 0.609(9) B 1
H H28A 0.139789 0.520516 0.781918 0.038 Uiso calc U P R 0.609(9) B 1
H H28B 0.125098 0.438994 0.703922 0.038 Uiso calc U P R 0.609(9) B 1
O O7 0.16638(18) 0.5624(6) 0.7006(4) 0.0279(14) Uani d . P . 0.609(9) B 1
C C29 0.1641(3) 0.5346(13) 0.6212(7) 0.025(2) Uani d U P . 0.609(9) B 1
H H29A 0.147589 0.599904 0.588586 0.031 Uiso calc U P R 0.609(9) B 1
H H29B 0.153559 0.444822 0.608311 0.031 Uiso calc U P R 0.609(9) B 1
C C30 0.20274(10) 0.5418(4) 0.6048(2) 0.0286(8) Uani d . P . 0.609(9) B 1
H H30A 0.219922 0.481014 0.63942 0.034 Uiso calc U P R 0.609(9) B 1
H H30B 0.201607 0.516611 0.550813 0.034 Uiso calc U P R 0.609(9) B 1
O O5B 0.12371(7) 1.0167(3) 0.71724(14) 0.0359(6) Uani d . P . 0.391(9) B 2
C C25B 0.0969(11) 0.951(3) 0.749(2) 0.036(4) Uiso d U P . 0.391(9) B 2
H H25C 0.07294 0.996704 0.730929 0.043 Uiso calc U P R 0.391(9) B 2
H H25D 0.104142 0.96108 0.806194 0.043 Uiso calc U P R 0.391(9) B 2
C C26B 0.0917(5) 0.8064(16) 0.7306(8) 0.028(4) Uiso d . P . 0.391(9) B 2
H H26C 0.069816 0.773062 0.746557 0.034 Uiso calc U P R 0.391(9) B 2
H H26D 0.087592 0.793699 0.674312 0.034 Uiso calc U P R 0.391(9) B 2
O O6B 0.1232(3) 0.7336(8) 0.7691(5) 0.027(2) Uiso d . P . 0.391(9) B 2
C C27B 0.1186(3) 0.5933(9) 0.7588(5) 0.028(3) Uiso d . P . 0.391(9) B 2
H H27C 0.093905 0.56853 0.765323 0.033 Uiso calc U P R 0.391(9) B 2
H H27D 0.137042 0.547512 0.799517 0.033 Uiso calc U P R 0.391(9) B 2
C C28B 0.1223(3) 0.5444(9) 0.6807(6) 0.022(2) Uiso d . P . 0.391(9) B 2
H H28C 0.115184 0.449675 0.673811 0.026 Uiso calc U P R 0.391(9) B 2
H H28D 0.106037 0.596367 0.639086 0.026 Uiso calc U P R 0.391(9) B 2
O O7B 0.1597(3) 0.5605(12) 0.6773(7) 0.026(3) Uiso d . P . 0.391(9) B 2
C C29B 0.1648(7) 0.527(3) 0.6034(12) 0.028(4) Uiso d U P . 0.391(9) B 2
H H29C 0.149849 0.586634 0.563882 0.033 Uiso calc U P R 0.391(9) B 2
H H29D 0.156907 0.434456 0.590327 0.033 Uiso calc U P R 0.391(9) B 2
C C30B 0.20274(10) 0.5418(4) 0.6048(2) 0.0286(8) Uani d . P . 0.391(9) B 2
H H30C 0.207033 0.512188 0.554945 0.034 Uiso calc U P R 0.391(9) B 2
H H30D 0.217485 0.484463 0.645773 0.034 Uiso calc U P R 0.391(9) B 2
C C1S1 0.4457(5) 0.167(2) 0.1593(12) 0.080(6) Uiso d U P D 0.347(6) C -1
H H1S1 0.427519 0.225349 0.126841 0.12 Uiso calc U P R 0.347(6) C -1
H H1S2 0.454629 0.102458 0.126763 0.12 Uiso calc U P R 0.347(6) C -1
H H1S3 0.434225 0.118788 0.195227 0.12 Uiso calc U P R 0.347(6) C -1
C C2S1 0.4772(5) 0.247(2) 0.2036(11) 0.085(6) Uiso d U P D 0.347(6) C -1
H H2S1 0.488345 0.296785 0.1671 0.102 Uiso calc U P R 0.347(6) C -1
H H2S2 0.467939 0.313116 0.23557 0.102 Uiso calc U P R 0.347(6) C -1
O O3S1 0.5059(4) 0.1641(9) 0.2542(11) 0.080(4) Uiso d U P D 0.347(6) C -1
C C4S1 0.5386(5) 0.2236(19) 0.3081(10) 0.075(5) Uiso d . P D 0.347(6) C -1
H H4S1 0.555846 0.255443 0.277856 0.09 Uiso calc U P R 0.347(6) C -1
H H4S2 0.53057 0.30178 0.333373 0.09 Uiso calc U P R 0.347(6) C -1
C C5S1 0.5577(7) 0.136(3) 0.3656(13) 0.101(9) Uiso d . P D 0.347(6) C -1
H H5S1 0.57869 0.182562 0.398439 0.152 Uiso calc U P R 0.347(6) C -1
H H5S2 0.541108 0.105877 0.396999 0.152 Uiso calc U P R 0.347(6) C -1
H H5S3 0.566427 0.059461 0.341387 0.152 Uiso calc U P R 0.347(6) C -1
C C1S2 0.5361(11) 0.253(5) 0.352(2) 0.094(14) Uiso d . P D 0.153(6) C -2
H H1S4 0.558418 0.307632 0.361401 0.14 Uiso calc U P R 0.153(6) C -2
H H1S5 0.527833 0.245267 0.399923 0.14 Uiso calc U P R 0.153(6) C -2
H H1S6 0.541268 0.164788 0.334511 0.14 Uiso calc U P R 0.153(6) C -2
C C2S2 0.5063(10) 0.319(4) 0.291(2) 0.109(10) Uiso d U P D 0.153(6) C -2
H H2S3 0.503548 0.409353 0.310496 0.13 Uiso calc U P R 0.153(6) C -2
H H2S4 0.516832 0.32978 0.245821 0.13 Uiso calc U P R 0.153(6) C -2
O O3S2 0.4681(9) 0.269(4) 0.260(2) 0.134(9) Uiso d U P D 0.153(6) C -2
C C4S2 0.4576(13) 0.132(4) 0.228(2) 0.115(18) Uiso d . P D 0.153(6) C -2
H H4S3 0.480044 0.08333 0.223566 0.138 Uiso calc U P R 0.153(6) C -2
H H4S4 0.44594 0.081986 0.263112 0.138 Uiso calc U P R 0.153(6) C -2
C C5S2 0.4325(12) 0.140(4) 0.1527(19) 0.063(8) Uiso d U P D 0.153(6) C -2
H H5S4 0.426137 0.049981 0.132929 0.095 Uiso calc U P R 0.153(6) C -2
H H5S5 0.410186 0.186846 0.156936 0.095 Uiso calc U P R 0.153(6) C -2
H H5S6 0.444247 0.188188 0.117441 0.095 Uiso calc U P R 0.153(6) C -2


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C8 . 2.024(5) ?
Fe1 C9 . 2.033(4) ?
Fe1 C1 . 2.034(4) ?
Fe1 C3 . 2.039(5) ?
Fe1 C7 . 2.041(5) ?
Fe1 C2 . 2.041(4) ?
Fe1 C4 . 2.043(5) ?
Fe1 C10 . 2.048(4) ?
Fe1 C5 . 2.050(5) ?
Fe1 C6 . 2.053(4) ?
K1 O5B . 2.743(3) ?
K1 O5 . 2.743(3) ?
K1 O4 . 2.756(3) ?
K1 O8 . 2.771(3) ?
K1 O6 . 2.784(5) ?
K1 O7 . 2.788(6) ?
K1 O6B . 2.793(8) ?
K1 O3 . 2.801(3) ?
K1 O7B . 2.853(12) ?
K1 O2 4_556 2.885(3) ?
K1 C29 . 3.323(13) ?
K1 Cl1 . 3.3250(12) ?
O1 C13 . 1.225(5) ?
O2 C14 . 1.233(5) ?
O3 C18 . 1.382(4) ?
O3 C21 . 1.432(5) ?
O4 C22 . 1.405(5) ?
O4 C23 . 1.425(5) ?
O8 C19 . 1.381(4) ?
O8 C30B . 1.440(4) ?
O8 C30 . 1.440(4) ?
N1 C11 . 1.339(5) ?
N1 C6 . 1.405(5) ?
N1 H1N . 0.86(5) ?
N2 C12 . 1.331(5) ?
N2 C15 . 1.417(5) ?
N2 H2N . 0.83(4) ?
C1 C2 . 1.406(6) ?
C1 C5 . 1.415(6) ?
C1 H1 . 0.95 ?
C2 C3 . 1.416(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.429(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.412(7) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 C7 . 1.421(6) ?
C6 C10 . 1.433(6) ?
C7 C8 . 1.415(6) ?
C7 H7 . 0.95 ?
C8 C9 . 1.414(7) ?
C8 H8 . 0.95 ?
C9 C10 . 1.410(6) ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
C14 C12 . 1.475(5) ?
C14 C13 . 1.503(6) ?
C13 C11 . 1.472(5) ?
C12 C11 . 1.410(5) ?
C16 C15 . 1.376(5) ?
C16 C17 . 1.379(5) ?
C16 H16 . 0.95 ?
C15 C20 . 1.398(5) ?
C17 C18 . 1.381(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.411(5) ?
C19 C20 . 1.371(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.499(6) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.493(6) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 O5B . 1.421(5) ?
C24 O5 . 1.421(5) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
O5 C25 . 1.42(2) ?
C25 C26 . 1.49(2) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 O6 . 1.435(10) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
O6 C27 . 1.426(8) ?
C27 C28 . 1.489(10) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 O7 . 1.445(8) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
O7 C29 . 1.429(12) ?
C29 C30 . 1.548(11) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
O5B C25B . 1.43(4) ?
C25B C26B . 1.50(4) ?
C25B H25C . 0.99 ?
C25B H25D . 0.99 ?
C26B O6B . 1.419(16) ?
C26B H26C . 0.99 ?
C26B H26D . 0.99 ?
O6B C27B . 1.429(12) ?
C27B C28B . 1.520(13) ?
C27B H27C . 0.99 ?
C27B H27D . 0.99 ?
C28B O7B . 1.423(15) ?
C28B H28C . 0.99 ?
C28B H28D . 0.99 ?
O7B C29B . 1.421(19) ?
C29B C30B . 1.42(2) ?
C29B H29C . 0.99 ?
C29B H29D . 0.99 ?
C30B H30C . 0.99 ?
C30B H30D . 0.99 ?
C1S1 C2S1 . 1.495(19) ?
C1S1 H1S1 . 0.98 ?
C1S1 H1S2 . 0.98 ?
C1S1 H1S3 . 0.98 ?
C2S1 O3S1 . 1.485(16) ?
C2S1 H2S1 . 0.99 ?
C2S1 H2S2 . 0.99 ?
O3S1 C4S1 . 1.492(16) ?
C4S1 C5S1 . 1.409(18) ?
C4S1 H4S1 . 0.99 ?
C4S1 H4S2 . 0.99 ?
C5S1 H5S1 . 0.98 ?
C5S1 H5S2 . 0.98 ?
C5S1 H5S3 . 0.98 ?
C1S2 C2S2 . 1.51(2) ?
C1S2 H1S4 . 0.98 ?
C1S2 H1S5 . 0.98 ?
C1S2 H1S6 . 0.98 ?
C2S2 O3S2 . 1.490(19) ?
C2S2 H2S3 . 0.99 ?
C2S2 H2S4 . 0.99 ?
O3S2 C4S2 . 1.511(19) ?
C4S2 C5S2 . 1.44(2) ?
C4S2 H4S3 . 0.99 ?
C4S2 H4S4 . 0.99 ?
C5S2 H5S4 . 0.98 ?
C5S2 H5S5 . 0.98 ?
C5S2 H5S6 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 Fe1 C9 . . 40.8(2) ?
C8 Fe1 C1 . . 154.82(19) ?
C9 Fe1 C1 . . 163.0(2) ?
C8 Fe1 C3 . . 107.1(2) ?
C9 Fe1 C3 . . 120.6(2) ?
C1 Fe1 C3 . . 68.28(19) ?
C8 Fe1 C7 . . 40.75(18) ?
C9 Fe1 C7 . . 69.0(2) ?
C1 Fe1 C7 . . 119.78(17) ?
C3 Fe1 C7 . . 123.8(2) ?
C8 Fe1 C2 . . 119.98(19) ?
C9 Fe1 C2 . . 155.4(2) ?
C1 Fe1 C2 . . 40.37(18) ?
C3 Fe1 C2 . . 40.61(17) ?
C7 Fe1 C2 . . 106.29(17) ?
C8 Fe1 C4 . . 125.5(2) ?
C9 Fe1 C4 . . 108.1(2) ?
C1 Fe1 C4 . . 68.20(19) ?
C3 Fe1 C4 . . 41.0(2) ?
C7 Fe1 C4 . . 161.8(2) ?
C2 Fe1 C4 . . 68.39(18) ?
C8 Fe1 C10 . . 68.32(19) ?
C9 Fe1 C10 . . 40.43(18) ?
C1 Fe1 C10 . . 126.05(18) ?
C3 Fe1 C10 . . 155.87(18) ?
C7 Fe1 C10 . . 69.16(18) ?
C2 Fe1 C10 . . 162.49(17) ?
C4 Fe1 C10 . . 121.09(19) ?
C8 Fe1 C5 . . 162.88(19) ?
C9 Fe1 C5 . . 126.1(2) ?
C1 Fe1 C5 . . 40.54(16) ?
C3 Fe1 C5 . . 68.3(2) ?
C7 Fe1 C5 . . 155.56(18) ?
C2 Fe1 C5 . . 68.05(18) ?
C4 Fe1 C5 . . 40.4(2) ?
C10 Fe1 C5 . . 108.69(19) ?
C8 Fe1 C6 . . 67.80(18) ?
C9 Fe1 C6 . . 68.13(18) ?
C1 Fe1 C6 . . 108.22(16) ?
C3 Fe1 C6 . . 161.30(18) ?
C7 Fe1 C6 . . 40.62(16) ?
C2 Fe1 C6 . . 124.91(16) ?
C4 Fe1 C6 . . 156.5(2) ?
C10 Fe1 C6 . . 40.91(16) ?
C5 Fe1 C6 . . 121.79(18) ?
O5B K1 O4 . . 61.13(8) ?
O5 K1 O4 . . 61.13(8) ?
O5B K1 O8 . . 157.32(8) ?
O5 K1 O8 . . 157.32(8) ?
O4 K1 O8 . . 116.85(8) ?
O5 K1 O6 . . 60.21(12) ?
O4 K1 O6 . . 119.97(12) ?
O8 K1 O6 . . 121.99(11) ?
O5 K1 O7 . . 123.59(15) ?
O4 K1 O7 . . 172.77(17) ?
O8 K1 O7 . . 61.29(15) ?
O6 K1 O7 . . 63.72(17) ?
O5B K1 O6B . . 65.53(19) ?
O4 K1 O6B . . 120.99(18) ?
O8 K1 O6B . . 122.12(18) ?
O5B K1 O3 . . 118.59(8) ?
O5 K1 O3 . . 118.59(8) ?
O4 K1 O3 . . 60.78(8) ?
O8 K1 O3 . . 56.25(7) ?
O6 K1 O3 . . 173.44(17) ?
O7 K1 O3 . . 116.36(15) ?
O6B K1 O3 . . 173.6(2) ?
O5B K1 O7B . . 121.5(3) ?
O4 K1 O7B . . 175.9(3) ?
O8 K1 O7B . . 59.4(3) ?
O6B K1 O7B . . 62.9(3) ?
O3 K1 O7B . . 115.6(3) ?
O5B K1 O2 . 4_556 90.62(8) ?
O5 K1 O2 . 4_556 90.62(8) ?
O4 K1 O2 . 4_556 86.16(8) ?
O8 K1 O2 . 4_556 112.02(8) ?
O6 K1 O2 . 4_556 82.86(17) ?
O7 K1 O2 . 4_556 88.27(17) ?
O6B K1 O2 . 4_556 70.8(2) ?
O3 K1 O2 . 4_556 103.69(8) ?
O7B K1 O2 . 4_556 96.8(2) ?
O5 K1 C29 . . 128.8(2) ?
O4 K1 C29 . . 157.6(2) ?
O8 K1 C29 . . 45.01(19) ?
O6 K1 C29 . . 77.1(2) ?
O7 K1 C29 . . 25.1(2) ?
O3 K1 C29 . . 100.59(19) ?
O2 K1 C29 4_556 . 111.7(2) ?
O5B K1 Cl1 . . 74.70(6) ?
O5 K1 Cl1 . . 74.70(6) ?
O4 K1 Cl1 . . 101.66(6) ?
O8 K1 Cl1 . . 84.17(6) ?
O6 K1 Cl1 . . 74.27(16) ?
O7 K1 Cl1 . . 85.24(16) ?
O6B K1 Cl1 . . 86.6(2) ?
O3 K1 Cl1 . . 99.17(6) ?
O7B K1 Cl1 . . 76.7(2) ?
O2 K1 Cl1 4_556 . 156.77(6) ?
C29 K1 Cl1 . . 67.3(2) ?
C14 O2 K1 . 4_546 117.5(2) ?
C18 O3 C21 . . 116.2(3) ?
C18 O3 K1 . . 123.1(2) ?
C21 O3 K1 . . 116.2(2) ?
C22 O4 C23 . . 110.3(3) ?
C22 O4 K1 . . 116.3(2) ?
C23 O4 K1 . . 116.9(2) ?
C19 O8 C30B . . 116.5(3) ?
C19 O8 C30 . . 116.5(3) ?
C19 O8 K1 . . 124.9(2) ?
C30B O8 K1 . . 117.31(19) ?
C30 O8 K1 . . 117.31(19) ?
C11 N1 C6 . . 127.1(3) ?
C11 N1 H1N . . 113.(3) ?
C6 N1 H1N . . 119.(3) ?
C12 N2 C15 . . 128.6(3) ?
C12 N2 H2N . . 114.(3) ?
C15 N2 H2N . . 117.(3) ?
C2 C1 C5 . . 108.5(4) ?
C2 C1 Fe1 . . 70.1(2) ?
C5 C1 Fe1 . . 70.3(2) ?
C2 C1 H1 . . 125.8 ?
C5 C1 H1 . . 125.8 ?
Fe1 C1 H1 . . 125.4 ?
C1 C2 C3 . . 108.2(4) ?
C1 C2 Fe1 . . 69.5(2) ?
C3 C2 Fe1 . . 69.6(2) ?
C1 C2 H2 . . 125.9 ?
C3 C2 H2 . . 125.9 ?
Fe1 C2 H2 . . 126.5 ?
C2 C3 C4 . . 107.6(4) ?
C2 C3 Fe1 . . 69.8(2) ?
C4 C3 Fe1 . . 69.7(3) ?
C2 C3 H3 . . 126.2 ?
C4 C3 H3 . . 126.2 ?
Fe1 C3 H3 . . 125.9 ?
C5 C4 C3 . . 107.8(4) ?
C5 C4 Fe1 . . 70.1(3) ?
C3 C4 Fe1 . . 69.3(3) ?
C5 C4 H4 . . 126.1 ?
C3 C4 H4 . . 126.1 ?
Fe1 C4 H4 . . 126.1 ?
C4 C5 C1 . . 107.9(4) ?
C4 C5 Fe1 . . 69.6(3) ?
C1 C5 Fe1 . . 69.1(3) ?
C4 C5 H5 . . 126.0 ?
C1 C5 H5 . . 126.0 ?
Fe1 C5 H5 . . 126.8 ?
N1 C6 C7 . . 128.8(4) ?
N1 C6 C10 . . 122.4(4) ?
C7 C6 C10 . . 108.8(4) ?
N1 C6 Fe1 . . 127.9(3) ?
C7 C6 Fe1 . . 69.2(2) ?
C10 C6 Fe1 . . 69.3(2) ?
C8 C7 C6 . . 106.6(4) ?
C8 C7 Fe1 . . 69.0(3) ?
C6 C7 Fe1 . . 70.2(2) ?
C8 C7 H7 . . 126.7 ?
C6 C7 H7 . . 126.7 ?
Fe1 C7 H7 . . 125.7 ?
C9 C8 C7 . . 109.3(4) ?
C9 C8 Fe1 . . 70.0(3) ?
C7 C8 Fe1 . . 70.3(3) ?
C9 C8 H8 . . 125.3 ?
C7 C8 H8 . . 125.3 ?
Fe1 C8 H8 . . 126.0 ?
C10 C9 C8 . . 108.1(4) ?
C10 C9 Fe1 . . 70.3(2) ?
C8 C9 Fe1 . . 69.2(2) ?
C10 C9 H9 . . 126.0 ?
C8 C9 H9 . . 126.0 ?
Fe1 C9 H9 . . 126.0 ?
C9 C10 C6 . . 107.2(4) ?
C9 C10 Fe1 . . 69.2(2) ?
C6 C10 Fe1 . . 69.7(2) ?
C9 C10 H10 . . 126.4 ?
C6 C10 H10 . . 126.4 ?
Fe1 C10 H10 . . 126.2 ?
O2 C14 C12 . . 137.3(4) ?
O2 C14 C13 . . 134.3(4) ?
C12 C14 C13 . . 88.3(3) ?
O1 C13 C11 . . 136.6(4) ?
O1 C13 C14 . . 135.4(4) ?
C11 C13 C14 . . 88.0(3) ?
N2 C12 C11 . . 129.8(3) ?
N2 C12 C14 . . 138.7(4) ?
C11 C12 C14 . . 91.4(3) ?
N1 C11 C12 . . 129.7(4) ?
N1 C11 C13 . . 138.3(4) ?
C12 C11 C13 . . 92.1(3) ?
C15 C16 C17 . . 120.3(3) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C16 C15 C20 . . 119.9(4) ?
C16 C15 N2 . . 118.7(3) ?
C20 C15 N2 . . 121.4(3) ?
C16 C17 C18 . . 120.9(4) ?
C16 C17 H17 . . 119.6 ?
C18 C17 H17 . . 119.6 ?
C17 C18 O3 . . 124.8(3) ?
C17 C18 C19 . . 118.5(4) ?
O3 C18 C19 . . 116.7(3) ?
C20 C19 O8 . . 123.8(3) ?
C20 C19 C18 . . 120.6(3) ?
O8 C19 C18 . . 115.5(3) ?
C19 C20 C15 . . 119.7(3) ?
C19 C20 H20 . . 120.1 ?
C15 C20 H20 . . 120.1 ?
O3 C21 C22 . . 109.4(3) ?
O3 C21 H21A . . 109.8 ?
C22 C21 H21A . . 109.8 ?
O3 C21 H21B . . 109.8 ?
C22 C21 H21B . . 109.8 ?
H21A C21 H21B . . 108.2 ?
O4 C22 C21 . . 112.0(4) ?
O4 C22 H22A . . 109.2 ?
C21 C22 H22A . . 109.2 ?
O4 C22 H22B . . 109.2 ?
C21 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
O4 C23 C24 . . 109.9(3) ?
O4 C23 H23A . . 109.7 ?
C24 C23 H23A . . 109.7 ?
O4 C23 H23B . . 109.7 ?
C24 C23 H23B . . 109.7 ?
H23A C23 H23B . . 108.2 ?
O5B C24 C23 . . 109.5(3) ?
O5 C24 C23 . . 109.5(3) ?
O5 C24 H24A . . 109.8 ?
C23 C24 H24A . . 109.8 ?
O5 C24 H24B . . 109.8 ?
C23 C24 H24B . . 109.8 ?
H24A C24 H24B . . 108.2 ?
C25 O5 C24 . . 109.0(7) ?
C25 O5 K1 . . 117.8(8) ?
C24 O5 K1 . . 113.8(2) ?
O5 C25 C26 . . 104.6(11) ?
O5 C25 H25A . . 110.8 ?
C26 C25 H25A . . 110.8 ?
O5 C25 H25B . . 110.8 ?
C26 C25 H25B . . 110.8 ?
H25A C25 H25B . . 108.9 ?
O6 C26 C25 . . 108.0(10) ?
O6 C26 H26A . . 110.1 ?
C25 C26 H26A . . 110.1 ?
O6 C26 H26B . . 110.1 ?
C25 C26 H26B . . 110.1 ?
H26A C26 H26B . . 108.4 ?
C27 O6 C26 . . 110.8(6) ?
C27 O6 K1 . . 107.7(4) ?
C26 O6 K1 . . 110.5(4) ?
O6 C27 C28 . . 109.7(5) ?
O6 C27 K1 . . 49.4(3) ?
C28 C27 K1 . . 81.2(3) ?
O6 C27 H27A . . 109.7 ?
C28 C27 H27A . . 109.7 ?
K1 C27 H27A . . 83.3 ?
O6 C27 H27B . . 109.7 ?
C28 C27 H27B . . 109.7 ?
K1 C27 H27B . . 159.2 ?
H27A C27 H27B . . 108.2 ?
O7 C28 C27 . . 114.4(5) ?
O7 C28 H28A . . 108.7 ?
C27 C28 H28A . . 108.7 ?
O7 C28 H28B . . 108.7 ?
C27 C28 H28B . . 108.7 ?
H28A C28 H28B . . 107.6 ?
C29 O7 C28 . . 113.6(7) ?
C29 O7 K1 . . 98.9(6) ?
C28 O7 K1 . . 111.5(4) ?
O7 C29 C30 . . 110.0(8) ?
O7 C29 K1 . . 56.0(5) ?
C30 C29 K1 . . 89.9(5) ?
O7 C29 H29A . . 109.7 ?
C30 C29 H29A . . 109.7 ?
K1 C29 H29A . . 68.8 ?
O7 C29 H29B . . 109.7 ?
C30 C29 H29B . . 109.7 ?
K1 C29 H29B . . 159.6 ?
H29A C29 H29B . . 108.2 ?
O8 C30 C29 . . 106.1(5) ?
O8 C30 H30A . . 110.5 ?
C29 C30 H30A . . 110.5 ?
O8 C30 H30B . . 110.5 ?
C29 C30 H30B . . 110.5 ?
H30A C30 H30B . . 108.7 ?
C24 O5B C25B . . 117.5(13) ?
C24 O5B K1 . . 113.8(2) ?
C25B O5B K1 . . 109.7(13) ?
O5B C25B C26B . . 115.(2) ?
O5B C25B K1 . . 47.6(11) ?
C26B C25B K1 . . 72.1(15) ?
O5B C25B H25C . . 108.5 ?
C26B C25B H25C . . 108.5 ?
K1 C25B H25C . . 144.9 ?
O5B C25B H25D . . 108.5 ?
C26B C25B H25D . . 108.5 ?
K1 C25B H25D . . 105.1 ?
H25C C25B H25D . . 107.5 ?
O6B C26B C25B . . 110.3(19) ?
O6B C26B K1 . . 54.9(7) ?
C25B C26B K1 . . 82.8(17) ?
O6B C26B H26C . . 109.6 ?
C25B C26B H26C . . 109.6 ?
K1 C26B H26C . . 163.7 ?
O6B C26B H26D . . 109.6 ?
C25B C26B H26D . . 109.6 ?
K1 C26B H26D . . 76.0 ?
H26C C26B H26D . . 108.1 ?
C26B O6B C27B . . 112.7(10) ?
C26B O6B K1 . . 100.5(8) ?
C27B O6B K1 . . 112.8(6) ?
O6B C27B C28B . . 113.8(7) ?
O6B C27B H27C . . 108.8 ?
C28B C27B H27C . . 108.8 ?
O6B C27B H27D . . 108.8 ?
C28B C27B H27D . . 108.8 ?
H27C C27B H27D . . 107.7 ?
O7B C28B C27B . . 108.2(9) ?
O7B C28B K1 . . 50.7(6) ?
C27B C28B K1 . . 80.0(5) ?
O7B C28B H28C . . 110.1 ?
C27B C28B H28C . . 110.1 ?
K1 C28B H28C . . 160.8 ?
O7B C28B H28D . . 110.1 ?
C27B C28B H28D . . 110.1 ?
K1 C28B H28D . . 82.0 ?
H28C C28B H28D . . 108.4 ?
C29B O7B C28B . . 111.5(13) ?
C29B O7B K1 . . 106.1(14) ?
C28B O7B K1 . . 106.6(7) ?
O7B C29B C30B . . 108.5(17) ?
O7B C29B K1 . . 51.1(11) ?
C30B C29B K1 . . 84.2(11) ?
O7B C29B H29C . . 110.0 ?
C30B C29B H29C . . 110.0 ?
K1 C29B H29C . . 77.8 ?
O7B C29B H29D . . 110.0 ?
C30B C29B H29D . . 110.0 ?
K1 C29B H29D . . 160.3 ?
H29C C29B H29D . . 108.4 ?
C29B C30B O8 . . 111.6(11) ?
C29B C30B H30C . . 109.3 ?
O8 C30B H30C . . 109.3 ?
C29B C30B H30D . . 109.3 ?
O8 C30B H30D . . 109.3 ?
H30C C30B H30D . . 108.0 ?
C2S1 C1S1 H1S1 . . 109.5 ?
C2S1 C1S1 H1S2 . . 109.5 ?
H1S1 C1S1 H1S2 . . 109.5 ?
C2S1 C1S1 H1S3 . . 109.5 ?
H1S1 C1S1 H1S3 . . 109.5 ?
H1S2 C1S1 H1S3 . . 109.5 ?
O3S1 C2S1 C1S1 . . 112.3(14) ?
O3S1 C2S1 H2S1 . . 109.1 ?
C1S1 C2S1 H2S1 . . 109.1 ?
O3S1 C2S1 H2S2 . . 109.1 ?
C1S1 C2S1 H2S2 . . 109.1 ?
H2S1 C2S1 H2S2 . . 107.9 ?
C2S1 O3S1 C4S1 . . 122.0(12) ?
C5S1 C4S1 O3S1 . . 114.5(16) ?
C5S1 C4S1 H4S1 . . 108.6 ?
O3S1 C4S1 H4S1 . . 108.6 ?
C5S1 C4S1 H4S2 . . 108.6 ?
O3S1 C4S1 H4S2 . . 108.6 ?
H4S1 C4S1 H4S2 . . 107.6 ?
C4S1 C5S1 H5S1 . . 109.5 ?
C4S1 C5S1 H5S2 . . 109.5 ?
H5S1 C5S1 H5S2 . . 109.5 ?
C4S1 C5S1 H5S3 . . 109.5 ?
H5S1 C5S1 H5S3 . . 109.5 ?
H5S2 C5S1 H5S3 . . 109.5 ?
C2S2 C1S2 H1S4 . . 109.5 ?
C2S2 C1S2 H1S5 . . 109.5 ?
H1S4 C1S2 H1S5 . . 109.5 ?
C2S2 C1S2 H1S6 . . 109.5 ?
H1S4 C1S2 H1S6 . . 109.5 ?
H1S5 C1S2 H1S6 . . 109.5 ?
O3S2 C2S2 C1S2 . . 127.(3) ?
O3S2 C2S2 H2S3 . . 105.6 ?
C1S2 C2S2 H2S3 . . 105.6 ?
O3S2 C2S2 H2S4 . . 105.6 ?
C1S2 C2S2 H2S4 . . 105.6 ?
H2S3 C2S2 H2S4 . . 106.1 ?
C2S2 O3S2 C4S2 . . 126.(3) ?
C5S2 C4S2 O3S2 . . 111.(3) ?
C5S2 C4S2 H4S3 . . 109.5 ?
O3S2 C4S2 H4S3 . . 109.5 ?
C5S2 C4S2 H4S4 . . 109.5 ?
O3S2 C4S2 H4S4 . . 109.5 ?
H4S3 C4S2 H4S4 . . 108.1 ?
C4S2 C5S2 H5S4 . . 109.5 ?
C4S2 C5S2 H5S5 . . 109.5 ?
H5S4 C5S2 H5S5 . . 109.5 ?
C4S2 C5S2 H5S6 . . 109.5 ?
H5S4 C5S2 H5S6 . . 109.5 ?
H5S5 C5S2 H5S6 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . -1.0(5) ?
Fe1 C1 C2 C3 . . . . 59.1(3) ?
C5 C1 C2 Fe1 . . . . -60.1(3) ?
C1 C2 C3 C4 . . . . 0.6(5) ?
Fe1 C2 C3 C4 . . . . 59.7(3) ?
C1 C2 C3 Fe1 . . . . -59.0(3) ?
C2 C3 C4 C5 . . . . 0.0(6) ?
Fe1 C3 C4 C5 . . . . 59.7(3) ?
C2 C3 C4 Fe1 . . . . -59.7(3) ?
C3 C4 C5 C1 . . . . -0.6(5) ?
Fe1 C4 C5 C1 . . . . 58.6(3) ?
C3 C4 C5 Fe1 . . . . -59.3(3) ?
C2 C1 C5 C4 . . . . 1.0(5) ?
Fe1 C1 C5 C4 . . . . -58.9(3) ?
C2 C1 C5 Fe1 . . . . 59.9(3) ?
C11 N1 C6 C7 . . . . -8.8(6) ?
C11 N1 C6 C10 . . . . 170.4(4) ?
C11 N1 C6 Fe1 . . . . -101.6(4) ?
N1 C6 C7 C8 . . . . 177.8(4) ?
C10 C6 C7 C8 . . . . -1.5(5) ?
Fe1 C6 C7 C8 . . . . -59.7(3) ?
N1 C6 C7 Fe1 . . . . -122.6(4) ?
C10 C6 C7 Fe1 . . . . 58.2(3) ?
C6 C7 C8 C9 . . . . 1.2(5) ?
Fe1 C7 C8 C9 . . . . -59.2(4) ?
C6 C7 C8 Fe1 . . . . 60.4(3) ?
C7 C8 C9 C10 . . . . -0.4(6) ?
Fe1 C8 C9 C10 . . . . -59.8(3) ?
C7 C8 C9 Fe1 . . . . 59.4(3) ?
C8 C9 C10 C6 . . . . -0.5(5) ?
Fe1 C9 C10 C6 . . . . -59.7(3) ?
C8 C9 C10 Fe1 . . . . 59.2(3) ?
N1 C6 C10 C9 . . . . -178.1(4) ?
C7 C6 C10 C9 . . . . 1.2(5) ?
Fe1 C6 C10 C9 . . . . 59.3(3) ?
N1 C6 C10 Fe1 . . . . 122.6(3) ?
C7 C6 C10 Fe1 . . . . -58.1(3) ?
K1 O2 C14 C12 4_546 . . . -92.2(5) ?
K1 O2 C14 C13 4_546 . . . 83.8(5) ?
O2 C14 C13 O1 . . . . 6.7(8) ?
C12 C14 C13 O1 . . . . -176.0(5) ?
O2 C14 C13 C11 . . . . -173.6(4) ?
C12 C14 C13 C11 . . . . 3.6(3) ?
C15 N2 C12 C11 . . . . -179.5(3) ?
C15 N2 C12 C14 . . . . -2.5(7) ?
O2 C14 C12 N2 . . . . -4.3(8) ?
C13 C14 C12 N2 . . . . 178.6(4) ?
O2 C14 C12 C11 . . . . 173.3(5) ?
C13 C14 C12 C11 . . . . -3.8(3) ?
C6 N1 C11 C12 . . . . 176.2(3) ?
C6 N1 C11 C13 . . . . -4.0(7) ?
N2 C12 C11 N1 . . . . 1.7(6) ?
C14 C12 C11 N1 . . . . -176.3(4) ?
N2 C12 C11 C13 . . . . -178.1(4) ?
C14 C12 C11 C13 . . . . 3.9(3) ?
O1 C13 C11 N1 . . . . -4.0(9) ?
C14 C13 C11 N1 . . . . 176.3(4) ?
O1 C13 C11 C12 . . . . 175.8(5) ?
C14 C13 C11 C12 . . . . -3.8(3) ?
C17 C16 C15 C20 . . . . 1.3(5) ?
C17 C16 C15 N2 . . . . -178.6(3) ?
C12 N2 C15 C16 . . . . 153.8(3) ?
C12 N2 C15 C20 . . . . -26.2(5) ?
C15 C16 C17 C18 . . . . -1.0(5) ?
C16 C17 C18 O3 . . . . -178.1(3) ?
C16 C17 C18 C19 . . . . 0.1(5) ?
C21 O3 C18 C17 . . . . -10.5(5) ?
K1 O3 C18 C17 . . . . -165.8(2) ?
C21 O3 C18 C19 . . . . 171.2(3) ?
K1 O3 C18 C19 . . . . 16.0(4) ?
C30B O8 C19 C20 . . . . -1.2(4) ?
C30 O8 C19 C20 . . . . -1.2(4) ?
K1 O8 C19 C20 . . . . 165.3(2) ?
C30B O8 C19 C18 . . . . 178.3(3) ?
C30 O8 C19 C18 . . . . 178.3(3) ?
K1 O8 C19 C18 . . . . -15.2(4) ?
C17 C18 C19 C20 . . . . 0.4(5) ?
O3 C18 C19 C20 . . . . 178.8(3) ?
C17 C18 C19 O8 . . . . -179.1(3) ?
O3 C18 C19 O8 . . . . -0.8(4) ?
O8 C19 C20 C15 . . . . 179.4(3) ?
C18 C19 C20 C15 . . . . -0.1(5) ?
C16 C15 C20 C19 . . . . -0.8(5) ?
N2 C15 C20 C19 . . . . 179.2(3) ?
C18 O3 C21 C22 . . . . 161.8(3) ?
K1 O3 C21 C22 . . . . -41.2(4) ?
C23 O4 C22 C21 . . . . 177.6(3) ?
K1 O4 C22 C21 . . . . -46.2(4) ?
O3 C21 C22 O4 . . . . 57.9(5) ?
C22 O4 C23 C24 . . . . 173.8(3) ?
K1 O4 C23 C24 . . . . 37.9(4) ?
O4 C23 C24 O5B . . . . -60.2(4) ?
O4 C23 C24 O5 . . . . -60.2(4) ?
C23 C24 O5 C25 . . . . -173.2(10) ?
C23 C24 O5 K1 . . . . 52.9(4) ?
C24 O5 C25 C26 . . . . -178.2(9) ?
K1 O5 C25 C26 . . . . -46.5(15) ?
O5 C25 C26 O6 . . . . 69.4(14) ?
C25 C26 O6 C27 . . . . -177.6(10) ?
C25 C26 O6 K1 . . . . -58.4(10) ?
C26 O6 C27 C28 . . . . 179.5(5) ?
K1 O6 C27 C28 . . . . 58.6(5) ?
C26 O6 C27 K1 . . . . 121.0(6) ?
O6 C27 C28 O7 . . . . -65.4(7) ?
K1 C27 C28 O7 . . . . -24.4(5) ?
C27 C28 O7 C29 . . . . -77.3(9) ?
C27 C28 O7 K1 . . . . 33.4(7) ?
C28 O7 C29 C30 . . . . -166.2(6) ?
K1 O7 C29 C30 . . . . 75.5(8) ?
C28 O7 C29 K1 . . . . 118.2(6) ?
C19 O8 C30 C29 . . . . -178.0(5) ?
K1 O8 C30 C29 . . . . 14.5(6) ?
O7 C29 C30 O8 . . . . -64.1(9) ?
K1 C29 C30 O8 . . . . -10.7(4) ?
C23 C24 O5B C25B . . . . -176.8(18) ?
C23 C24 O5B K1 . . . . 52.9(4) ?
C24 O5B C25B C26B . . . . -160.0(18) ?
K1 O5B C25B C26B . . . . -28.(3) ?
C24 O5B C25B K1 . . . . -132.1(13) ?
O5B C25B C26B O6B . . . . 70.(3) ?
K1 C25B C26B O6B . . . . 48.4(11) ?
O5B C25B C26B K1 . . . . 21.(2) ?
C25B C26B O6B C27B . . . . 174.7(18) ?
K1 C26B O6B C27B . . . . -120.3(8) ?
C25B C26B O6B K1 . . . . -65.1(18) ?
C26B O6B C27B C28B . . . . 77.4(11) ?
K1 O6B C27B C28B . . . . -35.5(10) ?
O6B C27B C28B O7B . . . . 68.2(11) ?
O6B C27B C28B K1 . . . . 25.5(7) ?
C27B C28B O7B C29B . . . . -175.1(15) ?
K1 C28B O7B C29B . . . . -115.4(16) ?
C27B C28B O7B K1 . . . . -59.7(8) ?
C28B O7B C29B C30B . . . . -178.4(12) ?
K1 O7B C29B C30B . . . . 65.9(18) ?
C28B O7B C29B K1 . . . . 115.7(12) ?
O7B C29B C30B O8 . . . . -63.4(19) ?
K1 C29B C30B O8 . . . . -17.8(6) ?
C19 O8 C30B C29B . . . . -166.7(9) ?
K1 O8 C30B C29B . . . . 25.8(10) ?
C1S1 C2S1 O3S1 C4S1 . . . . -176.(2) ?
C2S1 O3S1 C4S1 C5S1 . . . . 164.(2) ?
C1S2 C2S2 O3S2 C4S2 . . . . -53.(7) ?
C2S2 O3S2 C4S2 C5S2 . . . . -129.(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N Cl1 7_566 0.86(5) 2.29(5) 3.145(4) 176.(4) ?
N2 H2N Cl1 7_566 0.83(4) 2.31(4) 3.133(3) 175.(4) ?







#===END

