# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_4_a
_database_code_depnum_ccdc_archive 'CCDC 1531653'
_audit_update_record             
;
2018-03-18 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_ALERT_3_B           
;
PROBLEM: Low Bond Precision on C-C Bonds............... 0.01658Ang
RESPONSE:These alert was probably caused by disorder of
4?-pyridyl-2,2?:6',2''-terpyridine. Although we try to model the disorder of
4?-pyridyl-2,2?:6',2''-terpyridine, it was not possible to model all
disorder.
;
_vrf_PLAT417_ALERT_2_B           
;
PROBLEM:ShortInter D-H..H-D      H6SA..H9SA             2.05 Ang
RESPONSE:The concerning short Inter D-H..H-D distance is found between H6SA of 
one water molecule and H9SA of another water molecule which belongs to the disordered.
;
_vrf_PLAT910_ALERT_3_B           
;
PROBLEM:Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE:These reflections were probably affected by unexpected deviations
in their intensities for symmetry equivalent measurements and omitted during
initial data reduction.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H76 Fe4 K4 N24 O11'
_chemical_formula_sum            'C96 H76 Fe4 K4 N24 O11'
_chemical_formula_weight         2121.60

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.003(3)
_cell_length_b                   26.767(5)
_cell_length_c                   14.013(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.41(3)
_cell_angle_gamma                90
_cell_volume                     4744.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5982
_cell_measurement_theta_min      3.0390
_cell_measurement_theta_max      20.5420

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            46805
_diffrn_reflns_av_unetI/netI     0.1848
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.874
_diffrn_reflns_theta_max         29.432
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21999
_reflns_number_gt                10634
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21999
_refine_ls_number_parameters     1257
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.59589(12) 0.30187(6) 0.77232(11) 0.0373(4) Uani 1 1 d . . . . .
N1 N 0.7391(7) 0.3004(3) 0.7438(6) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.6789(6) 0.3008(3) 0.9011(6) 0.0293(19) Uani 1 1 d . . . . .
N3 N 0.4816(6) 0.3041(3) 0.8449(6) 0.033(2) Uani 1 1 d . . . . .
N4 N 0.5816(9) 0.1864(4) 0.7625(8) 0.074(4) Uani 1 1 d . . . . .
N5 N 0.4659(8) 0.3061(4) 0.5606(7) 0.057(3) Uani 1 1 d . . . . .
N6 N 0.5890(8) 0.4169(4) 0.7509(7) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.7652(10) 0.3023(4) 0.6560(8) 0.054(3) Uani 1 1 d . . . . .
H1 H 0.7110 0.3040 0.5995 0.065 Uiso 1 1 calc R U . . .
C2 C 0.8670(10) 0.3018(5) 0.6461(9) 0.056(4) Uani 1 1 d . . . . .
H2 H 0.8813 0.3029 0.5841 0.067 Uiso 1 1 calc R U . . .
C3 C 0.9470(10) 0.2997(5) 0.7273(10) 0.059(4) Uani 1 1 d . . . . .
H3 H 1.0169 0.2997 0.7219 0.071 Uiso 1 1 calc R U . . .
C4 C 0.9231(9) 0.2975(4) 0.8187(8) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.9773 0.2959 0.8752 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8198(8) 0.2977(4) 0.8259(8) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.7848(8) 0.2983(4) 0.9184(8) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.8480(8) 0.2951(4) 1.0133(7) 0.035(3) Uani 1 1 d . . . . .
H7 H 0.9208 0.2916 1.0232 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8014(8) 0.2972(4) 1.0936(7) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.6909(8) 0.3009(4) 1.0741(7) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.6576 0.3025 1.1260 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6306(8) 0.3023(4) 0.9787(7) 0.028(2) Uani 1 1 d . . . . .
C11 C 0.5149(8) 0.3046(4) 0.9441(8) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.4460(8) 0.3074(4) 1.0051(8) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.4714 0.3080 1.0728 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3407(9) 0.3091(4) 0.9648(9) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.2930 0.3110 1.0050 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3046(9) 0.3081(5) 0.8647(9) 0.058(4) Uani 1 1 d . . . . .
H14 H 0.2324 0.3088 0.8366 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3769(9) 0.3060(4) 0.8058(9) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.3524 0.3059 0.7380 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8649(8) 0.2946(4) 1.1948(7) 0.035(3) Uani 1 1 d . . . . .
C17 C 0.9732(8) 0.3034(4) 1.2171(8) 0.045(3) Uani 1 1 d . . . . .
H17 H 1.0070 0.3108 1.1672 0.054 Uiso 1 1 calc R U . . .
C18 C 1.0312(9) 0.3013(4) 1.3136(8) 0.049(3) Uani 1 1 d . . . . .
H18 H 1.1038 0.3068 1.3274 0.059 Uiso 1 1 calc R U . . .
C19 C 0.9835(9) 0.2913(4) 1.3886(8) 0.051(3) Uani 1 1 d . . . . .
H19 H 1.0235 0.2907 1.4528 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8771(9) 0.2821(5) 1.3697(8) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.8446 0.2748 1.4206 0.062 Uiso 1 1 calc R U . . .
C21 C 0.8186(8) 0.2840(4) 1.2735(8) 0.039(3) Uani 1 1 d . . . . .
H21 H 0.7462 0.2780 1.2607 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5894(9) 0.2290(4) 0.7680(8) 0.046(3) Uani 1 1 d . . . . .
C23 C 0.5143(9) 0.3036(4) 0.6415(8) 0.043(3) Uani 1 1 d . . . . .
C24 C 0.5930(8) 0.3735(4) 0.7624(7) 0.034(3) Uani 1 1 d . . . . .
Fe1B Fe 0.24693(12) 0.53855(6) 0.69603(11) 0.0380(4) Uani 1 1 d . . . . .
N1B N 0.3692(7) 0.5411(3) 0.8112(6) 0.038(2) Uani 1 1 d . . . . .
N2B N 0.1734(6) 0.5471(3) 0.7956(6) 0.035(2) Uani 1 1 d . . . . .
N3B N 0.0997(6) 0.5431(3) 0.6148(6) 0.039(2) Uani 1 1 d . . . . .
N4B N 0.2352(8) 0.4230(4) 0.6999(7) 0.056(3) Uani 1 1 d . . . . .
N5B N 0.3494(8) 0.5198(4) 0.5227(8) 0.066(3) Uani 1 1 d . . . . .
N6B N 0.2909(7) 0.6499(4) 0.6636(7) 0.050(3) Uani 1 1 d . . . . .
C1B C 0.4723(9) 0.5395(4) 0.8130(9) 0.048(3) Uani 1 1 d . . . . .
H1B H 0.4927 0.5344 0.7544 0.058 Uiso 1 1 calc R U . . .
C2B C 0.5502(9) 0.5451(5) 0.8983(9) 0.056(3) Uani 1 1 d . . . . .
H2B H 0.6210 0.5429 0.8961 0.067 Uiso 1 1 calc R U . . .
C3B C 0.5238(8) 0.5540(4) 0.9862(9) 0.047(3) Uani 1 1 d . . . . .
H3B H 0.5756 0.5588 1.0436 0.057 Uiso 1 1 calc R U . . .
C4B C 0.4163(8) 0.5556(4) 0.9864(8) 0.044(3) Uani 1 1 d . . . . .
H4B H 0.3949 0.5610 1.0445 0.053 Uiso 1 1 calc R U . . .
C5B C 0.3420(8) 0.5490(4) 0.8981(7) 0.034(3) Uani 1 1 d . . . . .
C6B C 0.2282(8) 0.5492(4) 0.8899(8) 0.035(3) Uani 1 1 d . . . . .
C7B C 0.1749(8) 0.5503(3) 0.9648(8) 0.034(3) Uani 1 1 d . . . . .
H7B H 0.2135 0.5514 1.0296 0.041 Uiso 1 1 calc R U . . .
C8B C 0.0630(8) 0.5497(4) 0.9450(8) 0.034(3) Uani 1 1 d . . . . .
C9B C 0.0107(8) 0.5500(4) 0.8457(8) 0.036(3) Uani 1 1 d . . . . .
H9B H -0.0627 0.5512 0.8284 0.043 Uiso 1 1 calc R U . . .
C10B C 0.0661(8) 0.5486(4) 0.7739(7) 0.030(2) Uani 1 1 d . . . . .
C11B C 0.0255(8) 0.5470(4) 0.6693(8) 0.036(3) Uani 1 1 d . . . . .
C12B C -0.0806(9) 0.5531(4) 0.6223(8) 0.048(3) Uani 1 1 d . . . . .
H12B H -0.1313 0.5567 0.6589 0.057 Uiso 1 1 calc R U . . .
C13B C -0.1102(10) 0.5538(5) 0.5212(9) 0.065(4) Uani 1 1 d . . . . .
H13B H -0.1811 0.5570 0.4894 0.077 Uiso 1 1 calc R U . . .
C14B C -0.0350(10) 0.5496(5) 0.4680(9) 0.061(4) Uani 1 1 d . . . . .
H14B H -0.0535 0.5509 0.3998 0.074 Uiso 1 1 calc R U . . .
C15B C 0.0669(10) 0.5437(5) 0.5162(9) 0.057(4) Uani 1 1 d . . . . .
H15B H 0.1174 0.5398 0.4794 0.068 Uiso 1 1 calc R U . . .
C16B C 0.0059(9) 0.5485(4) 1.0249(7) 0.037(3) Uani 1 1 d . . . . .
C17B C 0.0563(9) 0.5367(5) 1.1192(8) 0.050(3) Uani 1 1 d . . . . .
H17B H 0.1279 0.5289 1.1333 0.060 Uiso 1 1 calc R U . . .
C18B C 0.0026(10) 0.5360(5) 1.1953(8) 0.056(3) Uani 1 1 d . . . . .
H18B H 0.0383 0.5284 1.2591 0.067 Uiso 1 1 calc R U . . .
C19B C -0.1016(10) 0.5466(5) 1.1745(9) 0.054(3) Uani 1 1 d . . . . .
H19B H -0.1375 0.5463 1.2247 0.064 Uiso 1 1 calc R U . . .
C20B C -0.1564(10) 0.5579(4) 1.0795(9) 0.051(3) Uani 1 1 d . . . . .
H20B H -0.2286 0.5643 1.0659 0.061 Uiso 1 1 calc R U . . .
C21B C -0.1024(9) 0.5595(4) 1.0053(8) 0.045(3) Uani 1 1 d . . . . .
H21B H -0.1382 0.5680 0.9420 0.054 Uiso 1 1 calc R U . . .
C22B C 0.2375(8) 0.4659(4) 0.7008(8) 0.037(3) Uani 1 1 d . . . . .
C23B C 0.3165(9) 0.5277(4) 0.5906(9) 0.046(3) Uani 1 1 d . . . . .
C24B C 0.2699(8) 0.6100(5) 0.6758(8) 0.040(3) Uani 1 1 d . . . . .
Fe1A Fe 0.61884(12) 0.43058(6) 0.26586(11) 0.0378(4) Uani 1 1 d . . . . .
N1A N 0.7599(7) 0.4249(3) 0.3567(6) 0.038(2) Uani 1 1 d . . . . .
N2A N 0.7038(7) 0.4268(3) 0.1724(6) 0.032(2) Uani 1 1 d . . . . .
N3A N 0.5062(7) 0.4340(3) 0.1439(6) 0.035(2) Uani 1 1 d . . . . .
N4A N 0.6278(9) 0.5458(4) 0.2760(9) 0.075(4) Uani 1 1 d . . . . .
N5A N 0.4846(8) 0.4323(4) 0.4194(7) 0.060(3) Uani 1 1 d . . . . .
N6A N 0.5697(7) 0.3185(3) 0.2759(7) 0.046(3) Uani 1 1 d . . . . .
C1A C 0.7849(10) 0.4221(4) 0.4547(8) 0.050(3) Uani 1 1 d . . . . .
H1A H 0.7298 0.4227 0.4867 0.060 Uiso 1 1 calc R U . . .
C2A C 0.8855(11) 0.4185(5) 0.5112(9) 0.064(4) Uani 1 1 d . . . . .
H2A H 0.8980 0.4158 0.5791 0.076 Uiso 1 1 calc R U . . .
C3A C 0.9679(10) 0.4188(4) 0.4647(9) 0.056(3) Uani 1 1 d . . . . .
H3A H 1.0375 0.4184 0.5012 0.067 Uiso 1 1 calc R U . . .
C4A C 0.9463(9) 0.4200(4) 0.3629(8) 0.051(3) Uani 1 1 d . . . . .
H4A H 1.0007 0.4187 0.3299 0.061 Uiso 1 1 calc R U . . .
C5A C 0.8430(9) 0.4229(4) 0.3125(8) 0.039(3) Uani 1 1 d . . . . .
C6A C 0.8094(8) 0.4241(4) 0.2042(7) 0.031(2) Uani 1 1 d . . . . .
C7A C 0.8721(8) 0.4222(4) 0.1360(8) 0.037(3) Uani 1 1 d . . . . .
H7A H 0.9451 0.4198 0.1577 0.044 Uiso 1 1 calc R U . . .
C8A C 0.8268(8) 0.4239(4) 0.0359(7) 0.034(3) Uani 1 1 d . . . . .
C9A C 0.7157(8) 0.4264(3) 0.0059(7) 0.033(2) Uani 1 1 d . . . . .
H9A H 0.6824 0.4268 -0.0604 0.040 Uiso 1 1 calc R U . . .
C10A C 0.6565(8) 0.4284(4) 0.0765(8) 0.031(2) Uani 1 1 d . . . . .
C11A C 0.5420(8) 0.4309(4) 0.0599(7) 0.033(2) Uani 1 1 d . . . . .
C12A C 0.4713(9) 0.4298(4) -0.0326(8) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.4970 0.4270 -0.0891 0.045 Uiso 1 1 calc R U . . .
C13A C 0.3633(9) 0.4327(4) -0.0399(9) 0.048(3) Uani 1 1 d . . . . .
H13A H 0.3153 0.4319 -0.1004 0.057 Uiso 1 1 calc R U . . .
C14A C 0.3302(9) 0.4370(4) 0.0460(9) 0.047(3) Uani 1 1 d . . . . .
H14A H 0.2584 0.4399 0.0438 0.056 Uiso 1 1 calc R U . . .
C15A C 0.4019(9) 0.4372(4) 0.1352(8) 0.043(3) Uani 1 1 d . . . . .
H15A H 0.3767 0.4397 0.1919 0.052 Uiso 1 1 calc R U . . .
C16A C 0.8936(9) 0.4216(4) -0.0366(8) 0.041(3) Uani 1 1 d . . . . .
C17A C 0.9955(9) 0.4036(4) -0.0132(9) 0.052(3) Uani 1 1 d . . . . .
H17A H 1.0245 0.3929 0.0504 0.062 Uiso 1 1 calc R U . . .
C18A C 1.0554(10) 0.4013(5) -0.0827(11) 0.065(4) Uani 1 1 d . . . . .
H18A H 1.1234 0.3881 -0.0661 0.078 Uiso 1 1 calc R U . . .
C19A C 1.0149(11) 0.4186(5) -0.1761(11) 0.066(4) Uani 1 1 d . . . . .
H19A H 1.0559 0.4177 -0.2224 0.079 Uiso 1 1 calc R U . . .
C20A C 0.9136(12) 0.4370(5) -0.2011(9) 0.065(4) Uani 1 1 d . . . . .
H20A H 0.8856 0.4480 -0.2648 0.077 Uiso 1 1 calc R U . . .
C21A C 0.8533(9) 0.4394(4) -0.1328(9) 0.050(3) Uani 1 1 d . . . . .
H21A H 0.7856 0.4529 -0.1500 0.059 Uiso 1 1 calc R U . . .
C22A C 0.6282(9) 0.5027(5) 0.2730(8) 0.045(3) Uani 1 1 d . . . . .
C23A C 0.5337(9) 0.4327(4) 0.3594(8) 0.043(3) Uani 1 1 d . . . . .
C24A C 0.5952(8) 0.3593(4) 0.2714(7) 0.033(3) Uani 1 1 d . . . . .
Fe1C Fe 0.76407(12) 0.69603(6) 0.82327(11) 0.0367(4) Uani 1 1 d . . . . .
N1C N 0.6373(7) 0.6951(3) 0.8796(7) 0.041(2) Uani 1 1 d . . . . .
N2C N 0.8283(7) 0.6871(3) 0.9579(6) 0.034(2) Uani 1 1 d . . . . .
N3C N 0.9128(7) 0.6878(3) 0.8132(7) 0.037(2) Uani 1 1 d . . . . .
N4C N 0.7783(8) 0.8121(4) 0.8344(7) 0.052(3) Uani 1 1 d . . . . .
N5C N 0.6720(8) 0.7180(4) 0.6060(7) 0.060(3) Uani 1 1 d . . . . .
N6C N 0.7278(7) 0.5854(3) 0.7651(7) 0.051(3) Uani 1 1 d . . . . .
C1C C 0.5352(9) 0.6967(4) 0.8296(9) 0.050(3) Uani 1 1 d . . . . .
H1C H 0.5202 0.7012 0.7619 0.059 Uiso 1 1 calc R U . . .
C2C C 0.4506(8) 0.6918(4) 0.8761(9) 0.050(3) Uani 1 1 d . . . . .
H2C H 0.3808 0.6933 0.8402 0.060 Uiso 1 1 calc R U . . .
C3C C 0.4740(9) 0.6847(4) 0.9758(10) 0.050(3) Uani 1 1 d . . . . .
H3C H 0.4199 0.6815 1.0086 0.060 Uiso 1 1 calc R U . . .
C4C C 0.5773(9) 0.6823(4) 1.0268(8) 0.043(3) Uani 1 1 d . . . . .
H4C H 0.5931 0.6771 1.0943 0.051 Uiso 1 1 calc R U . . .
C5C C 0.6577(9) 0.6874(4) 0.9792(8) 0.037(3) Uani 1 1 d . . . . .
C6C C 0.7700(8) 0.6858(4) 1.0246(7) 0.032(2) Uani 1 1 d . . . . .
C7C C 0.8177(8) 0.6814(4) 1.1233(8) 0.038(3) Uani 1 1 d . . . . .
H7C H 0.7758 0.6794 1.1687 0.046 Uiso 1 1 calc R U . . .
C8C C 0.9269(9) 0.6798(4) 1.1556(8) 0.041(3) Uani 1 1 d . . . . .
C9C C 0.9843(9) 0.6814(4) 1.0844(8) 0.042(3) Uani 1 1 d . . . . .
H9C H 1.0577 0.6803 1.1030 0.050 Uiso 1 1 calc R U . . .
C10C C 0.9347(8) 0.6846(4) 0.9855(8) 0.035(3) Uani 1 1 d . . . . .
C11C C 0.9822(8) 0.6835(4) 0.9009(9) 0.041(3) Uani 1 1 d . . . . .
C12C C 1.0912(9) 0.6753(4) 0.9082(9) 0.043(3) Uani 1 1 d . . . . .
H12C H 1.1389 0.6735 0.9689 0.052 Uiso 1 1 calc R U . . .
C13C C 1.1241(9) 0.6698(4) 0.8214(10) 0.050(3) Uani 1 1 d . . . . .
H13C H 1.1951 0.6640 0.8234 0.060 Uiso 1 1 calc R U . . .
C14C C 1.0541(10) 0.6730(4) 0.7344(10) 0.051(3) Uani 1 1 d . . . . .
H14C H 1.0764 0.6686 0.6765 0.061 Uiso 1 1 calc R U . . .
C15C C 0.9481(10) 0.6828(4) 0.7312(8) 0.046(3) Uani 1 1 d . . . . .
H15C H 0.9007 0.6860 0.6707 0.056 Uiso 1 1 calc R U . . .
C16C C 0.9796(10) 0.6757(4) 1.2608(9) 0.048(3) Uani 1 1 d . . . . .
C17C C 0.9293(11) 0.6895(5) 1.3318(10) 0.069(4) Uani 1 1 d . . . . .
H17C H 0.8593 0.7000 1.3148 0.082 Uiso 1 1 calc R U . . .
C18C C 0.9836(13) 0.6879(6) 1.4308(10) 0.078(5) Uani 1 1 d . . . . .
H18C H 0.9489 0.6979 1.4787 0.094 Uiso 1 1 calc R U . . .
C19C C 1.0840(13) 0.6724(6) 1.4580(11) 0.079(5) Uani 1 1 d . . . . .
H19C H 1.1172 0.6711 1.5243 0.095 Uiso 1 1 calc R U . . .
C20C C 1.1383(12) 0.6586(6) 1.3901(11) 0.088(5) Uani 1 1 d . . . . .
H20C H 1.2085 0.6485 1.4088 0.105 Uiso 1 1 calc R U . . .
C21C C 1.0842(11) 0.6600(5) 1.2902(10) 0.071(4) Uani 1 1 d . . . . .
H21C H 1.1196 0.6502 1.2427 0.085 Uiso 1 1 calc R U . . .
C22C C 0.7756(8) 0.7693(5) 0.8347(8) 0.042(3) Uani 1 1 d . . . . .
C23C C 0.7041(9) 0.7078(4) 0.6882(8) 0.043(3) Uani 1 1 d . . . . .
C24C C 0.7426(8) 0.6263(4) 0.7923(8) 0.040(3) Uani 1 1 d . . . . .
K1 K 0.3902(2) 0.32365(10) 0.35967(19) 0.0538(7) Uani 1 1 d . . . . .
K3 K 0.5463(2) 0.53901(11) 0.4744(2) 0.0664(8) Uani 1 1 d . . . . .
K2 K 0.4047(2) 0.41636(10) 0.58490(19) 0.0500(7) Uani 1 1 d . . . . .
K4 K 0.4802(2) 0.69771(11) 0.4644(2) 0.0695(9) Uani 1 1 d . . . . .
O1S O 0.6615(7) 0.4987(3) 0.6432(6) 0.077(3) Uani 1 1 d . . . . .
H1SA H 0.6286 0.4726 0.6619 0.115 Uiso 1 1 d R U . . .
H1SB H 0.6662 0.5200 0.6930 0.115 Uiso 1 1 d R U . . .
O2S O 0.5074(8) 0.6181(3) 0.6026(7) 0.089(3) Uani 1 1 d . . . . .
O3S O 0.3651(7) 0.7374(3) 0.5789(6) 0.075(3) Uani 1 1 d . . . . .
H3SA H 0.4048 0.7557 0.6266 0.112 Uiso 1 1 d R U . . .
H3SB H 0.3406 0.7135 0.6119 0.112 Uiso 1 1 d R U . . .
O4S O 0.2405(6) 0.3749(3) 0.4443(7) 0.077(3) Uani 1 1 d . . . . .
O5S O 0.1590(7) 0.4067(3) 0.2435(7) 0.086(3) Uani 1 1 d . . . . .
H5SA H 0.1911 0.4026 0.3031 0.130 Uiso 1 1 d R U . . .
H5SB H 0.1940 0.4294 0.2227 0.130 Uiso 1 1 d R U . . .
O6S O 0.1520(7) 0.3328(3) 0.6012(8) 0.110(4) Uani 1 1 d . . . . .
H6SA H 0.1508 0.3090 0.6411 0.165 Uiso 1 1 d R U . . .
H6SB H 0.1849 0.3562 0.6366 0.165 Uiso 1 1 d R U . . .
O7S O 0.3929(10) 0.5771(4) 0.2350(10) 0.164(6) Uani 1 1 d . . . . .
H7SA H 0.4592 0.5731 0.2431 0.246 Uiso 1 1 d R U . . .
H7SB H 0.3749 0.6047 0.2059 0.246 Uiso 1 1 d R U . . .
O8S O 0.6436(9) 0.6534(4) 0.2832(9) 0.133(5) Uani 1 1 d . . . . .
H8SA H 0.6386 0.6218 0.2797 0.199 Uiso 1 1 d R U . . .
H8SB H 0.6096 0.6642 0.3239 0.199 Uiso 1 1 d R U . . .
O9S O 0.7403(9) 0.7438(5) 0.4227(9) 0.176(6) Uani 1 1 d . . . . .
H9SA H 0.7452 0.7754 0.4290 0.264 Uiso 1 1 d R U . . .
H9SB H 0.7279 0.7311 0.4745 0.264 Uiso 1 1 d R U . . .
O10S O 0.2690(6) 0.4992(3) 0.3028(7) 0.094(3) Uani 1 1 d . . . . .
H10A H 0.2906 0.4865 0.3595 0.141 Uiso 1 1 d R U . . .
H10B H 0.3020 0.5268 0.3057 0.141 Uiso 1 1 d R U . . .
O11S O 0.6655(10) 0.6278(4) 0.4750(11) 0.098(5) Uani 0.708(10) 1 d . . P A 1
O11A O 0.378(2) 0.6087(10) 0.406(3) 0.098(5) Uani 0.292(10) 1 d . . P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.876(8) . ?
Fe1 C23 1.893(11) . ?
Fe1 C24 1.922(12) . ?
Fe1 C22 1.953(12) . ?
Fe1 N3 1.987(8) . ?
Fe1 N1 1.994(8) . ?
N1 C1 1.351(12) . ?
N1 C5 1.368(12) . ?
N2 C6 1.343(12) . ?
N2 C10 1.376(11) . ?
N3 C15 1.346(12) . ?
N3 C11 1.357(12) . ?
N4 C22 1.145(14) . ?
N4 K4 3.108(12) 2_646 ?
N5 C23 1.164(13) . ?
N5 K1 2.798(10) . ?
N5 K4 3.025(11) 2_646 ?
N5 K2 3.095(11) . ?
N6 C24 1.174(13) . ?
N6 K2 2.928(10) . ?
C1 C2 1.363(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.353(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.469(13) . ?
C6 C7 1.395(13) . ?
C7 C8 1.397(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(13) . ?
C8 C16 1.468(13) . ?
C9 C10 1.384(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.471(13) . ?
C11 C12 1.376(13) . ?
C12 C13 1.356(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(15) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.391(13) . ?
C16 C21 1.403(13) . ?
C17 C18 1.389(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(14) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 K4 3.279(12) 2_646 ?
C23 K4 3.207(12) 2_646 ?
C23 K2 3.355(13) . ?
C24 K2 3.268(11) . ?
Fe1B N2B 1.879(8) . ?
Fe1B C23B 1.925(12) . ?
Fe1B C22B 1.950(11) . ?
Fe1B C24B 1.966(13) . ?
Fe1B N1B 1.987(9) . ?
Fe1B N3B 1.991(8) . ?
N1B C1B 1.336(12) . ?
N1B C5B 1.362(11) . ?
N2B C6B 1.349(12) . ?
N2B C10B 1.359(11) . ?
N3B C15B 1.348(13) . ?
N3B C11B 1.368(11) . ?
N4B C22B 1.150(13) . ?
N4B K2 3.022(9) . ?
N5B C23B 1.150(13) . ?
N5B K3 2.843(10) . ?
N5B K2 2.941(10) . ?
N6B C24B 1.126(13) . ?
C1B C2B 1.384(14) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.374(15) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.399(13) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.394(13) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.457(13) . ?
C6B C7B 1.386(13) . ?
C7B C8B 1.417(12) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.400(13) . ?
C8B C16B 1.480(13) . ?
C9B C10B 1.366(12) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.439(13) . ?
C11B C12B 1.394(14) . ?
C12B C13B 1.379(14) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.366(15) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.350(15) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.370(14) . ?
C16B C21B 1.402(13) . ?
C17B C18B 1.403(14) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.348(14) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.391(15) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.382(13) . ?
C20B H20B 0.9300 . ?
C21B H21B 0.9300 . ?
C22B K2 3.280(10) . ?
C23B K2 3.200(11) . ?
Fe1A N2A 1.901(8) . ?
Fe1A C23A 1.902(11) . ?
Fe1A C22A 1.936(12) . ?
Fe1A C24A 1.936(11) . ?
Fe1A N3A 1.979(9) . ?
Fe1A N1A 1.981(9) . ?
N1A C1A 1.338(12) . ?
N1A C5A 1.366(12) . ?
N2A C10A 1.343(12) . ?
N2A C6A 1.344(12) . ?
N3A C15A 1.336(12) . ?
N3A C11A 1.365(11) . ?
N4A C22A 1.155(15) . ?
N4A K3 3.202(11) . ?
N5A C23A 1.169(12) . ?
N5A K2 2.785(9) . ?
N5A K3 3.018(11) . ?
N5A K1 3.192(11) . ?
N6A C24A 1.149(13) . ?
N6A K1 2.849(9) . ?
C1A C2A 1.366(15) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.377(15) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.389(15) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.368(14) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.479(14) . ?
C6A C7A 1.393(13) . ?
C7A C8A 1.390(13) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.410(13) . ?
C8A C16A 1.484(13) . ?
C9A C10A 1.387(12) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.454(13) . ?
C11A C12A 1.405(13) . ?
C12A C13A 1.387(13) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.374(14) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.375(14) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.375(14) . ?
C16A C21A 1.412(14) . ?
C17A C18A 1.382(15) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.373(17) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.375(17) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.372(14) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9300 . ?
C22A K3 3.382(11) . ?
C23A K3 3.257(11) . ?
C23A K1 3.464(11) . ?
C24A K1 3.328(10) . ?
Fe1C N2C 1.892(8) . ?
Fe1C C23C 1.899(11) . ?
Fe1C C24C 1.922(12) . ?
Fe1C C22C 1.971(12) . ?
Fe1C N3C 1.984(8) . ?
Fe1C N1C 1.987(9) . ?
N1C C1C 1.351(12) . ?
N1C C5C 1.373(12) . ?
N2C C6C 1.334(12) . ?
N2C C10C 1.349(12) . ?
N3C C15C 1.338(12) . ?
N3C C11C 1.350(13) . ?
N4C C22C 1.145(13) . ?
N4C K1 3.087(11) 2_656 ?
N5C C23C 1.163(12) . ?
N5C K4 2.857(11) . ?
N5C K1 3.010(10) 2_656 ?
N6C C24C 1.160(12) . ?
C1C C2C 1.409(14) . ?
C1C H1C 0.9300 . ?
C2C C3C 1.373(15) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.369(14) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.372(13) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.452(14) . ?
C6C C7C 1.383(13) . ?
C7C C8C 1.388(14) . ?
C7C H7C 0.9300 . ?
C8C C9C 1.378(14) . ?
C8C C16C 1.479(15) . ?
C9C C10C 1.389(14) . ?
C9C H9C 0.9300 . ?
C10C C11C 1.459(14) . ?
C11C C12C 1.414(14) . ?
C12C C13C 1.388(15) . ?
C12C H12C 0.9300 . ?
C13C C14C 1.344(15) . ?
C13C H13C 0.9300 . ?
C14C C15C 1.394(14) . ?
C14C H14C 0.9300 . ?
C15C H15C 0.9300 . ?
C16C C17C 1.363(16) . ?
C16C C21C 1.392(16) . ?
C17C C18C 1.403(16) . ?
C17C H17C 0.9300 . ?
C18C C19C 1.339(17) . ?
C18C H18C 0.9300 . ?
C19C C20C 1.361(18) . ?
C19C H19C 0.9300 . ?
C20C C21C 1.414(17) . ?
C20C H20C 0.9300 . ?
C21C H21C 0.9300 . ?
C22C K1 3.384(12) 2_656 ?
C23C K1 3.344(11) 2_656 ?
K1 O4S 2.855(9) . ?
K1 N5C 3.010(10) 2_646 ?
K1 N4C 3.087(11) 2_646 ?
K1 C23C 3.344(11) 2_646 ?
K1 C22C 3.384(12) 2_646 ?
K1 K2 3.985(4) . ?
K1 K4 4.284(4) 2_646 ?
K3 O1S 2.712(9) . ?
K3 O11S 2.836(12) . ?
K3 O11A 2.87(3) . ?
K3 O2S 2.895(10) . ?
K3 K2 4.229(4) . ?
K3 K4 4.330(4) . ?
K2 O4S 2.778(9) . ?
K4 O3S 2.656(8) . ?
K4 O11A 2.76(3) . ?
K4 O2S 2.847(10) . ?
K4 N5 3.025(11) 2_656 ?
K4 O11S 3.028(12) . ?
K4 N4 3.108(12) 2_656 ?
K4 C23 3.207(12) 2_656 ?
K4 C22 3.279(12) 2_656 ?
K4 K1 4.284(4) 2_656 ?
K4 H3SB 3.0802 . ?
K4 H8SB 3.0072 . ?
O1S H1SA 0.8924 . ?
O1S H1SB 0.8916 . ?
O3S H3SA 0.8918 . ?
O3S H3SB 0.8900 . ?
O5S H5SA 0.8500 . ?
O5S H5SB 0.8499 . ?
O6S H6SA 0.8498 . ?
O6S H6SB 0.8501 . ?
O7S H7SA 0.8500 . ?
O7S H7SB 0.8500 . ?
O8S H8SA 0.8501 . ?
O8S H8SB 0.8500 . ?
O9S H9SA 0.8500 . ?
O9S H9SB 0.8499 . ?
O10S H10A 0.8500 . ?
O10S H10B 0.8499 . ?

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
N2 Fe1 C23 178.9(4) . . ?
N2 Fe1 C24 94.7(4) . . ?
C23 Fe1 C24 84.8(5) . . ?
N2 Fe1 C22 91.5(4) . . ?
C23 Fe1 C22 89.0(5) . . ?
C24 Fe1 C22 173.8(4) . . ?
N2 Fe1 N3 80.8(3) . . ?
C23 Fe1 N3 100.2(4) . . ?
C24 Fe1 N3 90.2(4) . . ?
C22 Fe1 N3 90.8(4) . . ?
N2 Fe1 N1 80.6(3) . . ?
C23 Fe1 N1 98.4(4) . . ?
C24 Fe1 N1 90.5(4) . . ?
C22 Fe1 N1 90.6(4) . . ?
N3 Fe1 N1 161.4(4) . . ?
C1 N1 C5 117.6(9) . . ?
C1 N1 Fe1 128.7(8) . . ?
C5 N1 Fe1 113.7(7) . . ?
C6 N2 C10 119.7(8) . . ?
C6 N2 Fe1 120.7(7) . . ?
C10 N2 Fe1 119.6(6) . . ?
C15 N3 C11 117.9(9) . . ?
C15 N3 Fe1 126.9(8) . . ?
C11 N3 Fe1 115.2(7) . . ?
C22 N4 K4 88.2(9) . 2_646 ?
C23 N5 K1 167.1(10) . . ?
C23 N5 K4 88.2(9) . 2_646 ?
K1 N5 K4 94.6(3) . 2_646 ?
C23 N5 K2 92.5(9) . . ?
K1 N5 K2 84.9(3) . . ?
K4 N5 K2 178.5(4) 2_646 . ?
C24 N6 K2 96.1(8) . . ?
N1 C1 C2 123.1(11) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.4(12) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.0(11) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.1(11) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 120.8(10) . . ?
N1 C5 C6 114.0(9) . . ?
C4 C5 C6 125.1(10) . . ?
N2 C6 C7 121.8(10) . . ?
N2 C6 C5 110.9(9) . . ?
C7 C6 C5 127.3(10) . . ?
C6 C7 C8 119.8(10) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 117.5(9) . . ?
C7 C8 C16 121.6(9) . . ?
C9 C8 C16 120.9(9) . . ?
C10 C9 C8 121.0(9) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N2 C10 C9 120.2(9) . . ?
N2 C10 C11 111.1(8) . . ?
C9 C10 C11 128.8(9) . . ?
N3 C11 C12 122.5(10) . . ?
N3 C11 C10 113.4(9) . . ?
C12 C11 C10 124.1(10) . . ?
C13 C12 C11 118.9(11) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.9(11) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 119.3(11) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 121.4(11) . . ?
N3 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C21 117.0(10) . . ?
C17 C16 C8 121.5(9) . . ?
C21 C16 C8 121.4(10) . . ?
C18 C17 C16 120.3(10) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 121.1(11) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.4(11) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 118.9(11) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C16 122.2(10) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
N4 C22 Fe1 177.1(12) . . ?
N4 C22 K4 71.3(9) . 2_646 ?
Fe1 C22 K4 106.6(4) . 2_646 ?
N5 C23 Fe1 177.6(12) . . ?
N5 C23 K4 70.5(8) . 2_646 ?
Fe1 C23 K4 111.0(5) . 2_646 ?
N5 C23 K2 67.2(8) . . ?
Fe1 C23 K2 111.2(5) . . ?
K4 C23 K2 137.7(4) 2_646 . ?
N6 C24 Fe1 176.3(10) . . ?
N6 C24 K2 63.0(7) . . ?
Fe1 C24 K2 113.8(4) . . ?
N2B Fe1B C23B 177.1(4) . . ?
N2B Fe1B C22B 92.8(4) . . ?
C23B Fe1B C22B 85.4(4) . . ?
N2B Fe1B C24B 96.3(4) . . ?
C23B Fe1B C24B 85.5(4) . . ?
C22B Fe1B C24B 170.9(4) . . ?
N2B Fe1B N1B 80.9(4) . . ?
C23B Fe1B N1B 101.4(4) . . ?
C22B Fe1B N1B 93.0(4) . . ?
C24B Fe1B N1B 87.9(4) . . ?
N2B Fe1B N3B 80.2(4) . . ?
C23B Fe1B N3B 97.5(4) . . ?
C22B Fe1B N3B 91.2(4) . . ?
C24B Fe1B N3B 90.9(4) . . ?
N1B Fe1B N3B 160.8(4) . . ?
C1B N1B C5B 117.2(10) . . ?
C1B N1B Fe1B 128.7(8) . . ?
C5B N1B Fe1B 114.0(7) . . ?
C6B N2B C10B 120.0(9) . . ?
C6B N2B Fe1B 119.2(7) . . ?
C10B N2B Fe1B 120.7(7) . . ?
C15B N3B C11B 118.4(10) . . ?
C15B N3B Fe1B 128.3(8) . . ?
C11B N3B Fe1B 113.3(7) . . ?
C22B N4B K2 92.5(7) . . ?
C23B N5B K3 133.8(10) . . ?
C23B N5B K2 92.3(8) . . ?
K3 N5B K2 94.0(3) . . ?
N1B C1B C2B 122.9(10) . . ?
N1B C1B H1B 118.6 . . ?
C2B C1B H1B 118.6 . . ?
C3B C2B C1B 120.6(10) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2B C3B C4B 117.7(11) . . ?
C2B C3B H3B 121.2 . . ?
C4B C3B H3B 121.2 . . ?
C5B C4B C3B 118.8(10) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
N1B C5B C4B 122.9(10) . . ?
N1B C5B C6B 113.6(9) . . ?
C4B C5B C6B 123.5(10) . . ?
N2B C6B C7B 120.0(9) . . ?
N2B C6B C5B 111.9(9) . . ?
C7B C6B C5B 128.1(10) . . ?
C6B C7B C8B 121.5(10) . . ?
C6B C7B H7B 119.2 . . ?
C8B C7B H7B 119.2 . . ?
C9B C8B C7B 115.8(9) . . ?
C9B C8B C16B 122.6(9) . . ?
C7B C8B C16B 121.7(10) . . ?
C10B C9B C8B 121.0(9) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
N2B C10B C9B 121.7(9) . . ?
N2B C10B C11B 110.0(9) . . ?
C9B C10B C11B 128.3(10) . . ?
N3B C11B C12B 119.6(10) . . ?
N3B C11B C10B 115.6(9) . . ?
C12B C11B C10B 124.6(10) . . ?
C13B C12B C11B 119.9(11) . . ?
C13B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
C14B C13B C12B 119.7(12) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C15B C14B C13B 118.7(12) . . ?
C15B C14B H14B 120.7 . . ?
C13B C14B H14B 120.7 . . ?
N3B C15B C14B 123.7(12) . . ?
N3B C15B H15B 118.1 . . ?
C14B C15B H15B 118.1 . . ?
C17B C16B C21B 118.1(10) . . ?
C17B C16B C8B 121.6(10) . . ?
C21B C16B C8B 120.3(9) . . ?
C16B C17B C18B 121.7(11) . . ?
C16B C17B H17B 119.2 . . ?
C18B C17B H17B 119.2 . . ?
C19B C18B C17B 119.1(11) . . ?
C19B C18B H18B 120.4 . . ?
C17B C18B H18B 120.4 . . ?
C18B C19B C20B 121.2(11) . . ?
C18B C19B H19B 119.4 . . ?
C20B C19B H19B 119.4 . . ?
C21B C20B C19B 119.3(12) . . ?
C21B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C20B C21B C16B 120.6(11) . . ?
C20B C21B H21B 119.7 . . ?
C16B C21B H21B 119.7 . . ?
N4B C22B Fe1B 176.3(10) . . ?
N4B C22B K2 67.0(7) . . ?
Fe1B C22B K2 109.4(4) . . ?
N5B C23B Fe1B 173.8(12) . . ?
N5B C23B K2 66.7(7) . . ?
Fe1B C23B K2 113.3(4) . . ?
N6B C24B Fe1B 174.5(10) . . ?
N2A Fe1A C23A 178.7(4) . . ?
N2A Fe1A C22A 92.8(4) . . ?
C23A Fe1A C22A 88.6(5) . . ?
N2A Fe1A C24A 95.7(4) . . ?
C23A Fe1A C24A 83.0(4) . . ?
C22A Fe1A C24A 171.5(4) . . ?
N2A Fe1A N3A 80.8(4) . . ?
C23A Fe1A N3A 99.3(4) . . ?
C22A Fe1A N3A 91.4(4) . . ?
C24A Fe1A N3A 89.3(4) . . ?
N2A Fe1A N1A 80.7(4) . . ?
C23A Fe1A N1A 99.2(4) . . ?
C22A Fe1A N1A 90.3(4) . . ?
C24A Fe1A N1A 91.7(4) . . ?
N3A Fe1A N1A 161.5(4) . . ?
C1A N1A C5A 115.7(10) . . ?
C1A N1A Fe1A 129.2(8) . . ?
C5A N1A Fe1A 115.1(7) . . ?
C10A N2A C6A 121.9(8) . . ?
C10A N2A Fe1A 118.9(7) . . ?
C6A N2A Fe1A 119.1(7) . . ?
C15A N3A C11A 117.9(9) . . ?
C15A N3A Fe1A 127.9(7) . . ?
C11A N3A Fe1A 114.2(7) . . ?
C22A N4A K3 88.8(9) . . ?
C23A N5A K2 166.5(10) . . ?
C23A N5A K3 91.1(8) . . ?
K2 N5A K3 93.5(3) . . ?
C23A N5A K1 93.4(8) . . ?
K2 N5A K1 83.3(3) . . ?
K3 N5A K1 173.0(4) . . ?
C24A N6A K1 104.5(8) . . ?
N1A C1A C2A 124.8(11) . . ?
N1A C1A H1A 117.6 . . ?
C2A C1A H1A 117.6 . . ?
C1A C2A C3A 118.1(12) . . ?
C1A C2A H2A 120.9 . . ?
C3A C2A H2A 120.9 . . ?
C2A C3A C4A 119.5(12) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A H3A 120.3 . . ?
C5A C4A C3A 118.2(11) . . ?
C5A C4A H4A 120.9 . . ?
C3A C4A H4A 120.9 . . ?
N1A C5A C4A 123.6(10) . . ?
N1A C5A C6A 112.8(10) . . ?
C4A C5A C6A 123.5(10) . . ?
N2A C6A C7A 119.4(10) . . ?
N2A C6A C5A 112.2(9) . . ?
C7A C6A C5A 128.5(10) . . ?
C8A C7A C6A 120.9(10) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C7A C8A C9A 117.8(9) . . ?
C7A C8A C16A 120.8(10) . . ?
C9A C8A C16A 121.3(9) . . ?
C10A C9A C8A 119.3(10) . . ?
C10A C9A H9A 120.4 . . ?
C8A C9A H9A 120.4 . . ?
N2A C10A C9A 120.7(9) . . ?
N2A C10A C11A 112.0(8) . . ?
C9A C10A C11A 127.2(10) . . ?
N3A C11A C12A 121.0(9) . . ?
N3A C11A C10A 114.0(9) . . ?
C12A C11A C10A 124.9(9) . . ?
C13A C12A C11A 120.1(10) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C14A C13A C12A 117.3(11) . . ?
C14A C13A H13A 121.4 . . ?
C12A C13A H13A 121.4 . . ?
C13A C14A C15A 120.8(11) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A H14A 119.6 . . ?
N3A C15A C14A 122.9(10) . . ?
N3A C15A H15A 118.6 . . ?
C14A C15A H15A 118.6 . . ?
C17A C16A C21A 118.0(10) . . ?
C17A C16A C8A 122.4(11) . . ?
C21A C16A C8A 119.6(10) . . ?
C16A C17A C18A 121.1(12) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
C19A C18A C17A 120.2(13) . . ?
C19A C18A H18A 119.9 . . ?
C17A C18A H18A 119.9 . . ?
C18A C19A C20A 119.8(12) . . ?
C18A C19A H19A 120.1 . . ?
C20A C19A H19A 120.1 . . ?
C21A C20A C19A 120.5(13) . . ?
C21A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C20A C21A C16A 120.3(12) . . ?
C20A C21A H21A 119.8 . . ?
C16A C21A H21A 119.8 . . ?
N4A C22A Fe1A 176.2(11) . . ?
N4A C22A K3 71.2(8) . . ?
Fe1A C22A K3 107.6(4) . . ?
N5A C23A Fe1A 176.9(11) . . ?
N5A C23A K3 67.9(8) . . ?
Fe1A C23A K3 113.3(5) . . ?
N5A C23A K1 66.9(8) . . ?
Fe1A C23A K1 112.1(4) . . ?
K3 C23A K1 134.5(3) . . ?
N6A C24A Fe1A 172.1(9) . . ?
N6A C24A K1 56.0(6) . . ?
Fe1A C24A K1 116.5(4) . . ?
N2C Fe1C C23C 177.1(4) . . ?
N2C Fe1C C24C 96.3(4) . . ?
C23C Fe1C C24C 86.1(5) . . ?
N2C Fe1C C22C 92.1(4) . . ?
C23C Fe1C C22C 85.5(5) . . ?
C24C Fe1C C22C 171.6(5) . . ?
N2C Fe1C N3C 81.1(4) . . ?
C23C Fe1C N3C 97.4(4) . . ?
C24C Fe1C N3C 88.2(4) . . ?
C22C Fe1C N3C 93.4(4) . . ?
N2C Fe1C N1C 79.5(4) . . ?
C23C Fe1C N1C 102.2(4) . . ?
C24C Fe1C N1C 89.3(4) . . ?
C22C Fe1C N1C 92.0(4) . . ?
N3C Fe1C N1C 160.0(4) . . ?
C1C N1C C5C 117.9(10) . . ?
C1C N1C Fe1C 126.8(8) . . ?
C5C N1C Fe1C 115.0(7) . . ?
C6C N2C C10C 120.6(9) . . ?
C6C N2C Fe1C 120.7(7) . . ?
C10C N2C Fe1C 118.6(7) . . ?
C15C N3C C11C 118.9(10) . . ?
C15C N3C Fe1C 127.3(8) . . ?
C11C N3C Fe1C 113.6(7) . . ?
C22C N4C K1 95.0(9) . 2_656 ?
C23C N5C K4 134.3(9) . . ?
C23C N5C K1 96.4(8) . 2_656 ?
K4 N5C K1 93.8(3) . 2_656 ?
N1C C1C C2C 122.4(11) . . ?
N1C C1C H1C 118.8 . . ?
C2C C1C H1C 118.8 . . ?
C3C C2C C1C 118.1(11) . . ?
C3C C2C H2C 121.0 . . ?
C1C C2C H2C 121.0 . . ?
C4C C3C C2C 119.9(11) . . ?
C4C C3C H3C 120.1 . . ?
C2C C3C H3C 120.1 . . ?
C3C C4C C5C 120.5(11) . . ?
C3C C4C H4C 119.8 . . ?
C5C C4C H4C 119.8 . . ?
C4C C5C N1C 121.3(10) . . ?
C4C C5C C6C 125.9(11) . . ?
N1C C5C C6C 112.8(9) . . ?
N2C C6C C7C 120.5(10) . . ?
N2C C6C C5C 111.7(9) . . ?
C7C C6C C5C 127.8(10) . . ?
C6C C7C C8C 121.1(10) . . ?
C6C C7C H7C 119.4 . . ?
C8C C7C H7C 119.4 . . ?
C9C C8C C7C 116.6(10) . . ?
C9C C8C C16C 121.3(11) . . ?
C7C C8C C16C 122.0(11) . . ?
C8C C9C C10C 121.3(10) . . ?
C8C C9C H9C 119.3 . . ?
C10C C9C H9C 119.3 . . ?
N2C C10C C9C 119.8(10) . . ?
N2C C10C C11C 111.5(9) . . ?
C9C C10C C11C 128.6(10) . . ?
N3C C11C C12C 121.8(11) . . ?
N3C C11C C10C 114.8(9) . . ?
C12C C11C C10C 123.3(11) . . ?
C13C C12C C11C 117.4(11) . . ?
C13C C12C H12C 121.3 . . ?
C11C C12C H12C 121.3 . . ?
C14C C13C C12C 120.4(11) . . ?
C14C C13C H13C 119.8 . . ?
C12C C13C H13C 119.8 . . ?
C13C C14C C15C 119.8(11) . . ?
C13C C14C H14C 120.1 . . ?
C15C C14C H14C 120.1 . . ?
N3C C15C C14C 121.6(11) . . ?
N3C C15C H15C 119.2 . . ?
C14C C15C H15C 119.2 . . ?
C17C C16C C21C 117.9(12) . . ?
C17C C16C C8C 121.2(12) . . ?
C21C C16C C8C 120.8(12) . . ?
C16C C17C C18C 119.8(13) . . ?
C16C C17C H17C 120.1 . . ?
C18C C17C H17C 120.1 . . ?
C19C C18C C17C 121.7(14) . . ?
C19C C18C H18C 119.2 . . ?
C17C C18C H18C 119.2 . . ?
C18C C19C C20C 121.0(15) . . ?
C18C C19C H19C 119.5 . . ?
C20C C19C H19C 119.5 . . ?
C19C C20C C21C 117.8(15) . . ?
C19C C20C H20C 121.1 . . ?
C21C C20C H20C 121.1 . . ?
C16C C21C C20C 121.9(13) . . ?
C16C C21C H21C 119.1 . . ?
C20C C21C H21C 119.1 . . ?
N4C C22C Fe1C 175.1(12) . . ?
N4C C22C K1 65.3(8) . 2_656 ?
Fe1C C22C K1 109.9(4) . 2_656 ?
N5C C23C Fe1C 175.1(11) . . ?
N5C C23C K1 63.4(7) . 2_656 ?
Fe1C C23C K1 113.6(4) . 2_656 ?
N6C C24C Fe1C 174.0(11) . . ?
N5 K1 N6A 106.0(3) . . ?
N5 K1 O4S 77.1(3) . . ?
N6A K1 O4S 153.8(3) . . ?
N5 K1 N5C 74.2(3) . 2_646 ?
N6A K1 N5C 107.2(3) . 2_646 ?
O4S K1 N5C 98.7(3) . 2_646 ?
N5 K1 N4C 151.9(3) . 2_646 ?
N6A K1 N4C 96.5(3) . 2_646 ?
O4S K1 N4C 90.1(3) . 2_646 ?
N5C K1 N4C 83.4(3) 2_646 2_646 ?
N5 K1 N5A 82.2(3) . . ?
N6A K1 N5A 81.4(3) . . ?
O4S K1 N5A 73.2(2) . . ?
N5C K1 N5A 156.2(3) 2_646 . ?
N4C K1 N5A 118.3(3) 2_646 . ?
N5 K1 C24A 107.3(3) . . ?
N6A K1 C24A 19.5(2) . . ?
O4S K1 C24A 134.3(3) . . ?
N5C K1 C24A 126.6(3) 2_646 . ?
N4C K1 C24A 99.6(3) 2_646 . ?
N5A K1 C24A 62.8(2) . . ?
N5 K1 C23C 94.2(3) . 2_646 ?
N6A K1 C23C 99.8(3) . 2_646 ?
O4S K1 C23C 106.0(3) . 2_646 ?
N5C K1 C23C 20.2(2) 2_646 2_646 ?
N4C K1 C23C 65.0(3) 2_646 2_646 ?
N5A K1 C23C 176.4(3) . 2_646 ?
C24A K1 C23C 118.7(3) . 2_646 ?
N5 K1 C22C 138.4(3) . 2_646 ?
N6A K1 C22C 94.4(3) . 2_646 ?
O4S K1 C22C 99.9(3) . 2_646 ?
N5C K1 C22C 65.2(3) 2_646 2_646 ?
N4C K1 C22C 19.7(2) 2_646 2_646 ?
N5A K1 C22C 137.5(3) . 2_646 ?
C24A K1 C22C 103.9(3) . 2_646 ?
C23C K1 C22C 46.0(3) 2_646 2_646 ?
N5 K1 C23A 94.5(3) . . ?
N6A K1 C23A 63.1(3) . . ?
O4S K1 C23A 90.8(3) . . ?
N5C K1 C23A 163.0(3) 2_646 . ?
N4C K1 C23A 110.9(3) 2_646 . ?
N5A K1 C23A 19.7(2) . . ?
C24A K1 C23A 43.9(3) . . ?
C23C K1 C23A 162.4(3) 2_646 . ?
C22C K1 C23A 127.1(3) 2_646 . ?
N5 K1 K2 50.7(2) . . ?
N6A K1 K2 117.6(2) . . ?
O4S K1 K2 44.20(17) . . ?
N5C K1 K2 115.1(2) 2_646 . ?
N4C K1 K2 130.81(19) 2_646 . ?
N5A K1 K2 43.96(17) . . ?
C24A K1 K2 102.8(2) . . ?
C23C K1 K2 133.2(2) 2_646 . ?
C22C K1 K2 144.0(2) 2_646 . ?
C23A K1 K2 63.25(19) . . ?
N5 K1 K4 44.7(2) . 2_646 ?
N6A K1 K4 87.0(2) . 2_646 ?
O4S K1 K4 110.8(2) . 2_646 ?
N5C K1 K4 41.7(2) 2_646 2_646 ?
N4C K1 K4 122.2(2) 2_646 2_646 ?
N5A K1 K4 119.3(2) . 2_646 ?
C24A K1 K4 101.39(19) . 2_646 ?
C23C K1 K4 57.5(2) 2_646 2_646 ?
C22C K1 K4 102.6(2) 2_646 2_646 ?
C23A K1 K4 121.5(2) . 2_646 ?
K2 K1 K4 95.40(8) . 2_646 ?
O1S K3 O11S 98.0(4) . . ?
O1S K3 N5B 93.8(3) . . ?
O11S K3 N5B 132.3(3) . . ?
O1S K3 O11A 140.8(7) . . ?
N5B K3 O11A 62.4(6) . . ?
O1S K3 O2S 83.7(3) . . ?
O11S K3 O2S 63.9(3) . . ?
N5B K3 O2S 71.8(3) . . ?
O11A K3 O2S 60.2(7) . . ?
O1S K3 N5A 84.7(3) . . ?
O11S K3 N5A 155.0(3) . . ?
N5B K3 N5A 71.9(3) . . ?
O11A K3 N5A 113.1(6) . . ?
O2S K3 N5A 140.9(3) . . ?
O1S K3 N4A 123.6(3) . . ?
O11S K3 N4A 70.4(4) . . ?
N5B K3 N4A 135.6(3) . . ?
O11A K3 N4A 93.1(7) . . ?
O2S K3 N4A 129.6(3) . . ?
N5A K3 N4A 87.4(3) . . ?
O1S K3 C23A 92.2(3) . . ?
O11S K3 C23A 134.3(3) . . ?
N5B K3 C23A 90.9(3) . . ?
O11A K3 C23A 117.1(7) . . ?
O2S K3 C23A 161.8(3) . . ?
N5A K3 C23A 21.0(2) . . ?
N4A K3 C23A 67.0(3) . . ?
O1S K3 C22A 113.4(3) . . ?
O11S K3 C22A 88.0(3) . . ?
N5B K3 C22A 128.4(3) . . ?
O11A K3 C22A 105.8(7) . . ?
O2S K3 C22A 149.5(3) . . ?
N5A K3 C22A 68.4(3) . . ?
N4A K3 C22A 20.0(3) . . ?
C23A K3 C22A 47.6(3) . . ?
O1S K3 K2 64.65(18) . . ?
O11S K3 K2 159.0(3) . . ?
N5B K3 K2 43.9(2) . . ?
O11A K3 K2 105.2(6) . . ?
O2S K3 K2 100.76(19) . . ?
N5A K3 K2 41.10(18) . . ?
N4A K3 K2 128.5(2) . . ?
C23A K3 K2 61.7(2) . . ?
C22A K3 K2 109.3(2) . . ?
O1S K3 K4 118.92(19) . . ?
O11S K3 K4 44.1(3) . . ?
N5B K3 K4 90.1(2) . . ?
O11A K3 K4 38.8(6) . . ?
O2S K3 K4 40.64(19) . . ?
N5A K3 K4 151.8(2) . . ?
N4A K3 K4 91.1(2) . . ?
C23A K3 K4 148.7(2) . . ?
C22A K3 K4 110.7(2) . . ?
K2 K3 K4 132.32(9) . . ?
O4S K2 N5A 81.0(3) . . ?
O4S K2 N6 156.7(3) . . ?
N5A K2 N6 105.4(3) . . ?
O4S K2 N5B 94.0(3) . . ?
N5A K2 N5B 73.8(3) . . ?
N6 K2 N5B 109.2(3) . . ?
O4S K2 N4B 82.3(3) . . ?
N5A K2 N4B 153.4(3) . . ?
N6 K2 N4B 98.0(3) . . ?
N5B K2 N4B 86.8(3) . . ?
O4S K2 N5 73.5(3) . . ?
N5A K2 N5 84.2(3) . . ?
N6 K2 N5 84.7(3) . . ?
N5B K2 N5 156.4(3) . . ?
N4B K2 N5 110.6(3) . . ?
O4S K2 C23B 99.7(3) . . ?
N5A K2 C23B 94.8(3) . . ?
N6 K2 C23B 102.0(3) . . ?
N5B K2 C23B 21.0(2) . . ?
N4B K2 C23B 67.8(3) . . ?
N5 K2 C23B 173.2(3) . . ?
O4S K2 C24 135.8(3) . . ?
N5A K2 C24 109.2(3) . . ?
N6 K2 C24 20.9(2) . . ?
N5B K2 C24 130.1(3) . . ?
N4B K2 C24 97.2(3) . . ?
N5 K2 C24 65.3(3) . . ?
C23B K2 C24 121.2(3) . . ?
O4S K2 C22B 91.4(3) . . ?
N5A K2 C22B 140.2(3) . . ?
N6 K2 C22B 96.8(3) . . ?
N5B K2 C22B 67.8(3) . . ?
N4B K2 C22B 20.5(2) . . ?
N5 K2 C22B 131.1(3) . . ?
C23B K2 C22B 47.8(3) . . ?
C24 K2 C22B 103.4(3) . . ?
O4S K2 C23 91.3(3) . . ?
N5A K2 C23 96.6(3) . . ?
N6 K2 C23 65.9(3) . . ?
N5B K2 C23 168.1(3) . . ?
N4B K2 C23 104.4(3) . . ?
N5 K2 C23 20.3(2) . . ?
C23B K2 C23 165.3(3) . . ?
C24 K2 C23 45.7(3) . . ?
C22B K2 C23 122.7(3) . . ?
O4S K2 K1 45.76(18) . . ?
N5A K2 K1 52.7(2) . . ?
N6 K2 K1 120.8(2) . . ?
N5B K2 K1 112.8(2) . . ?
N4B K2 K1 123.5(2) . . ?
N5 K2 K1 44.39(18) . . ?
C23B K2 K1 130.4(2) . . ?
C24 K2 K1 105.9(2) . . ?
C22B K2 K1 136.8(2) . . ?
C23 K2 K1 64.3(2) . . ?
O4S K2 K3 112.2(2) . . ?
N5A K2 K3 45.4(2) . . ?
N6 K2 K3 86.6(2) . . ?
N5B K2 K3 42.1(2) . . ?
N4B K2 K3 125.7(2) . . ?
N5 K2 K3 123.7(2) . . ?
C23B K2 K3 58.4(2) . . ?
C24 K2 K3 103.8(2) . . ?
C22B K2 K3 105.2(2) . . ?
C23 K2 K3 126.0(2) . . ?
K1 K2 K3 97.94(8) . . ?
O3S K4 O11A 102.9(6) . . ?
O3S K4 O2S 83.5(3) . . ?
O11A K4 O2S 62.0(8) . . ?
O3S K4 N5C 91.6(3) . . ?
O11A K4 N5C 130.9(7) . . ?
O2S K4 N5C 73.7(3) . . ?
O3S K4 N5 82.2(3) . 2_656 ?
O11A K4 N5 154.5(8) . 2_656 ?
O2S K4 N5 143.3(3) . 2_656 ?
N5C K4 N5 73.1(3) . 2_656 ?
O3S K4 O11S 140.5(4) . . ?
O2S K4 O11S 62.1(3) . . ?
N5C K4 O11S 61.8(3) . . ?
N5 K4 O11S 113.3(3) 2_656 . ?
O3S K4 N4 127.5(3) . 2_656 ?
O11A K4 N4 67.7(8) . 2_656 ?
O2S K4 N4 125.8(3) . 2_656 ?
N5C K4 N4 134.9(3) . 2_656 ?
N5 K4 N4 89.2(3) 2_656 2_656 ?
O11S K4 N4 90.2(4) . 2_656 ?
O3S K4 C23 90.1(3) . 2_656 ?
O11A K4 C23 133.4(8) . 2_656 ?
O2S K4 C23 164.5(3) . 2_656 ?
N5C K4 C23 92.5(3) . 2_656 ?
N5 K4 C23 21.3(2) 2_656 2_656 ?
O11S K4 C23 117.8(3) . 2_656 ?
N4 K4 C23 68.9(3) 2_656 2_656 ?
O3S K4 C22 115.7(3) . 2_656 ?
O11A K4 C22 85.6(8) . 2_656 ?
O2S K4 C22 146.0(3) . 2_656 ?
N5C K4 C22 129.5(3) . 2_656 ?
N5 K4 C22 70.0(3) 2_656 2_656 ?
O11S K4 C22 103.9(4) . 2_656 ?
N4 K4 C22 20.4(3) 2_656 2_656 ?
C23 K4 C22 49.1(3) 2_656 2_656 ?
O3S K4 K1 62.57(19) . 2_656 ?
O11A K4 K1 161.5(7) . 2_656 ?
O2S K4 K1 103.1(2) . 2_656 ?
N5C K4 K1 44.5(2) . 2_656 ?
N5 K4 K1 40.62(18) 2_656 2_656 ?
O11S K4 K1 104.8(3) . 2_656 ?
N4 K4 K1 129.7(2) 2_656 2_656 ?
C23 K4 K1 61.5(2) 2_656 2_656 ?
C22 K4 K1 110.6(2) 2_656 2_656 ?
O3S K4 K3 120.55(19) . . ?
O11A K4 K3 40.7(7) . . ?
O2S K4 K3 41.47(19) . . ?
N5C K4 K3 91.7(2) . . ?
N5 K4 K3 153.6(2) 2_656 . ?
O11S K4 K3 40.7(2) . . ?
N4 K4 K3 86.6(2) 2_656 . ?
C23 K4 K3 148.9(2) 2_656 . ?
C22 K4 K3 106.8(2) 2_656 . ?
K1 K4 K3 134.78(9) 2_656 . ?
O3S K4 H3SB 15.7 . . ?
O11A K4 H3SB 89.9 . . ?
O2S K4 H3SB 69.3 . . ?
N5C K4 H3SB 93.6 . . ?
N5 K4 H3SB 97.7 2_656 . ?
O11S K4 H3SB 129.7 . . ?
N4 K4 H3SB 130.3 2_656 . ?
C23 K4 H3SB 105.6 2_656 . ?
C22 K4 H3SB 124.2 2_656 . ?
K1 K4 H3SB 73.7 2_656 . ?
K3 K4 H3SB 104.9 . . ?
O3S K4 H8SB 173.5 . . ?
O11A K4 H8SB 81.6 . . ?
O2S K4 H8SB 102.8 . . ?
N5C K4 H8SB 88.9 . . ?
N5 K4 H8SB 91.7 2_656 . ?
O11S K4 H8SB 44.6 . . ?
N4 K4 H8SB 49.7 2_656 . ?
C23 K4 H8SB 83.3 2_656 . ?
C22 K4 H8SB 59.6 2_656 . ?
K1 K4 H8SB 113.9 2_656 . ?
K3 K4 H8SB 65.9 . . ?
H3SB K4 H8SB 170.6 . . ?
K3 O1S H1SA 111.3 . . ?
K3 O1S H1SB 110.7 . . ?
H1SA O1S H1SB 102.8 . . ?
K4 O2S K3 97.9(3) . . ?
K4 O3S H3SA 111.4 . . ?
K4 O3S H3SB 110.3 . . ?
H3SA O3S H3SB 102.7 . . ?
K2 O4S K1 90.0(2) . . ?
H5SA O5S H5SB 104.5 . . ?
H6SA O6S H6SB 104.5 . . ?
H7SA O7S H7SB 109.5 . . ?
H8SA O8S H8SB 109.5 . . ?
H9SA O9S H9SB 109.5 . . ?
H10A O10S H10B 104.5 . . ?
K3 O11S K4 95.1(4) . . ?
K4 O11A K3 100.5(10) . . ?

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
C24 Fe1 N2 C6 -91.5(8) . . . . ?
C22 Fe1 N2 C6 88.5(8) . . . . ?
N3 Fe1 N2 C6 179.1(8) . . . . ?
N1 Fe1 N2 C6 -1.8(8) . . . . ?
C24 Fe1 N2 C10 88.9(8) . . . . ?
C22 Fe1 N2 C10 -91.0(8) . . . . ?
N3 Fe1 N2 C10 -0.5(7) . . . . ?
N1 Fe1 N2 C10 178.6(8) . . . . ?
C5 N1 C1 C2 -0.3(18) . . . . ?
Fe1 N1 C1 C2 178.9(9) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -0.3(19) . . . . ?
C1 N1 C5 C4 0.8(16) . . . . ?
Fe1 N1 C5 C4 -178.6(8) . . . . ?
C1 N1 C5 C6 177.2(10) . . . . ?
Fe1 N1 C5 C6 -2.2(12) . . . . ?
C3 C4 C5 N1 -0.5(17) . . . . ?
C3 C4 C5 C6 -176.5(11) . . . . ?
C10 N2 C6 C7 2.6(15) . . . . ?
Fe1 N2 C6 C7 -176.9(8) . . . . ?
C10 N2 C6 C5 -179.3(9) . . . . ?
Fe1 N2 C6 C5 1.1(12) . . . . ?
N1 C5 C6 N2 0.8(13) . . . . ?
C4 C5 C6 N2 177.0(10) . . . . ?
N1 C5 C6 C7 178.7(11) . . . . ?
C4 C5 C6 C7 -5.1(18) . . . . ?
N2 C6 C7 C8 -3.6(16) . . . . ?
C5 C6 C7 C8 178.8(10) . . . . ?
C6 C7 C8 C9 2.0(15) . . . . ?
C6 C7 C8 C16 -179.3(10) . . . . ?
C7 C8 C9 C10 0.2(15) . . . . ?
C16 C8 C9 C10 -178.4(10) . . . . ?
C6 N2 C10 C9 -0.3(14) . . . . ?
Fe1 N2 C10 C9 179.3(7) . . . . ?
C6 N2 C10 C11 -179.6(9) . . . . ?
Fe1 N2 C10 C11 0.0(11) . . . . ?
C8 C9 C10 N2 -1.1(15) . . . . ?
C8 C9 C10 C11 178.0(10) . . . . ?
C15 N3 C11 C12 -0.6(16) . . . . ?
Fe1 N3 C11 C12 178.3(8) . . . . ?
C15 N3 C11 C10 179.9(9) . . . . ?
Fe1 N3 C11 C10 -1.2(12) . . . . ?
N2 C10 C11 N3 0.8(12) . . . . ?
C9 C10 C11 N3 -178.4(10) . . . . ?
N2 C10 C11 C12 -178.7(10) . . . . ?
C9 C10 C11 C12 2.1(18) . . . . ?
N3 C11 C12 C13 0.8(16) . . . . ?
C10 C11 C12 C13 -179.8(10) . . . . ?
C11 C12 C13 C14 0.0(17) . . . . ?
C12 C13 C14 C15 -0.9(18) . . . . ?
C11 N3 C15 C14 -0.4(17) . . . . ?
Fe1 N3 C15 C14 -179.1(9) . . . . ?
C13 C14 C15 N3 1.2(19) . . . . ?
C7 C8 C16 C17 17.8(16) . . . . ?
C9 C8 C16 C17 -163.6(10) . . . . ?
C7 C8 C16 C21 -163.6(10) . . . . ?
C9 C8 C16 C21 15.0(16) . . . . ?
C21 C16 C17 C18 0.5(16) . . . . ?
C8 C16 C17 C18 179.2(10) . . . . ?
C16 C17 C18 C19 -1.0(18) . . . . ?
C17 C18 C19 C20 1.3(19) . . . . ?
C18 C19 C20 C21 -1.0(18) . . . . ?
C19 C20 C21 C16 0.5(17) . . . . ?
C17 C16 C21 C20 -0.2(16) . . . . ?
C8 C16 C21 C20 -178.9(10) . . . . ?
K1 N5 C23 K4 -103(5) . . . 2_646 ?
K2 N5 C23 K4 178.7(4) . . . 2_646 ?
K1 N5 C23 K2 78(5) . . . . ?
K4 N5 C23 K2 -178.7(4) 2_646 . . . ?
C24 Fe1 C23 K4 161.7(5) . . . 2_646 ?
C22 Fe1 C23 K4 -18.4(5) . . . 2_646 ?
N3 Fe1 C23 K4 -109.0(4) . . . 2_646 ?
N1 Fe1 C23 K4 72.0(4) . . . 2_646 ?
C24 Fe1 C23 K2 -18.1(4) . . . . ?
C22 Fe1 C23 K2 161.7(5) . . . . ?
N3 Fe1 C23 K2 71.1(4) . . . . ?
N1 Fe1 C23 K2 -107.8(4) . . . . ?
C22B Fe1B N2B C6B 90.4(8) . . . . ?
C24B Fe1B N2B C6B -89.0(8) . . . . ?
N1B Fe1B N2B C6B -2.1(8) . . . . ?
N3B Fe1B N2B C6B -178.8(8) . . . . ?
C22B Fe1B N2B C10B -86.2(8) . . . . ?
C24B Fe1B N2B C10B 94.3(8) . . . . ?
N1B Fe1B N2B C10B -178.8(8) . . . . ?
N3B Fe1B N2B C10B 4.5(8) . . . . ?
C5B N1B C1B C2B 0.4(17) . . . . ?
Fe1B N1B C1B C2B 175.4(9) . . . . ?
N1B C1B C2B C3B -2(2) . . . . ?
C1B C2B C3B C4B 1.9(18) . . . . ?
C2B C3B C4B C5B -1.0(16) . . . . ?
C1B N1B C5B C4B 0.4(16) . . . . ?
Fe1B N1B C5B C4B -175.3(8) . . . . ?
C1B N1B C5B C6B -178.7(9) . . . . ?
Fe1B N1B C5B C6B 5.6(12) . . . . ?
C3B C4B C5B N1B -0.1(17) . . . . ?
C3B C4B C5B C6B 178.9(10) . . . . ?
C10B N2B C6B C7B 3.3(15) . . . . ?
Fe1B N2B C6B C7B -173.4(7) . . . . ?
C10B N2B C6B C5B -177.7(9) . . . . ?
Fe1B N2B C6B C5B 5.6(12) . . . . ?
N1B C5B C6B N2B -7.1(14) . . . . ?
C4B C5B C6B N2B 173.8(10) . . . . ?
N1B C5B C6B C7B 171.8(10) . . . . ?
C4B C5B C6B C7B -7.4(18) . . . . ?
N2B C6B C7B C8B -0.5(15) . . . . ?
C5B C6B C7B C8B -179.3(10) . . . . ?
C6B C7B C8B C9B -2.5(14) . . . . ?
C6B C7B C8B C16B 177.1(9) . . . . ?
C7B C8B C9B C10B 2.9(15) . . . . ?
C16B C8B C9B C10B -176.7(9) . . . . ?
C6B N2B C10B C9B -3.0(15) . . . . ?
Fe1B N2B C10B C9B 173.7(7) . . . . ?
C6B N2B C10B C11B 178.7(9) . . . . ?
Fe1B N2B C10B C11B -4.6(11) . . . . ?
C8B C9B C10B N2B -0.3(16) . . . . ?
C8B C9B C10B C11B 177.7(10) . . . . ?
C15B N3B C11B C12B -2.1(16) . . . . ?
Fe1B N3B C11B C12B 176.8(8) . . . . ?
C15B N3B C11B C10B -177.0(10) . . . . ?
Fe1B N3B C11B C10B 1.8(12) . . . . ?
N2B C10B C11B N3B 1.6(13) . . . . ?
C9B C10B C11B N3B -176.6(10) . . . . ?
N2B C10B C11B C12B -173.2(10) . . . . ?
C9B C10B C11B C12B 8.7(18) . . . . ?
N3B C11B C12B C13B 1.7(17) . . . . ?
C10B C11B C12B C13B 176.2(11) . . . . ?
C11B C12B C13B C14B -1.5(19) . . . . ?
C12B C13B C14B C15B 2(2) . . . . ?
C11B N3B C15B C14B 2.3(19) . . . . ?
Fe1B N3B C15B C14B -176.3(10) . . . . ?
C13B C14B C15B N3B -2(2) . . . . ?
C9B C8B C16B C17B 164.7(11) . . . . ?
C7B C8B C16B C17B -14.9(16) . . . . ?
C9B C8B C16B C21B -15.2(15) . . . . ?
C7B C8B C16B C21B 165.2(10) . . . . ?
C21B C16B C17B C18B -0.7(18) . . . . ?
C8B C16B C17B C18B 179.3(10) . . . . ?
C16B C17B C18B C19B 1.0(19) . . . . ?
C17B C18B C19B C20B 0.2(19) . . . . ?
C18B C19B C20B C21B -1.6(19) . . . . ?
C19B C20B C21B C16B 1.8(17) . . . . ?
C17B C16B C21B C20B -0.7(17) . . . . ?
C8B C16B C21B C20B 179.3(10) . . . . ?
K3 N5B C23B K2 -97.7(10) . . . . ?
C5A N1A C1A C2A 1.3(18) . . . . ?
Fe1A N1A C1A C2A -179.6(10) . . . . ?
N1A C1A C2A C3A 2(2) . . . . ?
C1A C2A C3A C4A -3.7(19) . . . . ?
C2A C3A C4A C5A 2.9(19) . . . . ?
C1A N1A C5A C4A -2.1(16) . . . . ?
Fe1A N1A C5A C4A 178.6(9) . . . . ?
C1A N1A C5A C6A 177.7(9) . . . . ?
Fe1A N1A C5A C6A -1.5(12) . . . . ?
C3A C4A C5A N1A 0.1(18) . . . . ?
C3A C4A C5A C6A -179.8(10) . . . . ?
C10A N2A C6A C7A -0.8(16) . . . . ?
Fe1A N2A C6A C7A -178.9(7) . . . . ?
C10A N2A C6A C5A -180.0(9) . . . . ?
Fe1A N2A C6A C5A 1.9(12) . . . . ?
N1A C5A C6A N2A -0.2(13) . . . . ?
C4A C5A C6A N2A 179.7(11) . . . . ?
N1A C5A C6A C7A -179.2(10) . . . . ?
C4A C5A C6A C7A 0.7(19) . . . . ?
N2A C6A C7A C8A 1.1(16) . . . . ?
C5A C6A C7A C8A -179.9(10) . . . . ?
C6A C7A C8A C9A -1.5(16) . . . . ?
C6A C7A C8A C16A -179.6(9) . . . . ?
C7A C8A C9A C10A 1.6(15) . . . . ?
C16A C8A C9A C10A 179.7(9) . . . . ?
C6A N2A C10A C9A 1.0(15) . . . . ?
Fe1A N2A C10A C9A 179.1(7) . . . . ?
C6A N2A C10A C11A 179.6(9) . . . . ?
Fe1A N2A C10A C11A -2.3(12) . . . . ?
C8A C9A C10A N2A -1.4(15) . . . . ?
C8A C9A C10A C11A -179.8(10) . . . . ?
C15A N3A C11A C12A -1.7(15) . . . . ?
Fe1A N3A C11A C12A 176.2(8) . . . . ?
C15A N3A C11A C10A 179.0(9) . . . . ?
Fe1A N3A C11A C10A -3.1(11) . . . . ?
N2A C10A C11A N3A 3.4(13) . . . . ?
C9A C10A C11A N3A -178.0(9) . . . . ?
N2A C10A C11A C12A -175.9(10) . . . . ?
C9A C10A C11A C12A 2.7(17) . . . . ?
N3A C11A C12A C13A 1.2(16) . . . . ?
C10A C11A C12A C13A -179.6(10) . . . . ?
C11A C12A C13A C14A 0.4(16) . . . . ?
C12A C13A C14A C15A -1.4(17) . . . . ?
C11A N3A C15A C14A 0.6(16) . . . . ?
Fe1A N3A C15A C14A -176.9(8) . . . . ?
C13A C14A C15A N3A 1.0(18) . . . . ?
C7A C8A C16A C17A 19.1(16) . . . . ?
C9A C8A C16A C17A -158.9(10) . . . . ?
C7A C8A C16A C21A -159.2(11) . . . . ?
C9A C8A C16A C21A 22.8(15) . . . . ?
C21A C16A C17A C18A -2.4(17) . . . . ?
C8A C16A C17A C18A 179.2(10) . . . . ?
C16A C17A C18A C19A 2.1(19) . . . . ?
C17A C18A C19A C20A -2(2) . . . . ?
C18A C19A C20A C21A 1(2) . . . . ?
C19A C20A C21A C16A -1.8(19) . . . . ?
C17A C16A C21A C20A 2.3(17) . . . . ?
C8A C16A C21A C20A -179.3(10) . . . . ?
K2 N5A C23A K3 -110(4) . . . . ?
K1 N5A C23A K3 174.6(5) . . . . ?
K2 N5A C23A K1 75(4) . . . . ?
K3 N5A C23A K1 -174.6(5) . . . . ?
C24C Fe1C N2C C6C -89.9(8) . . . . ?
C22C Fe1C N2C C6C 89.8(8) . . . . ?
N3C Fe1C N2C C6C -177.1(8) . . . . ?
N1C Fe1C N2C C6C -1.9(7) . . . . ?
C24C Fe1C N2C C10C 93.1(8) . . . . ?
C22C Fe1C N2C C10C -87.2(8) . . . . ?
N3C Fe1C N2C C10C 6.0(7) . . . . ?
N1C Fe1C N2C C10C -178.8(8) . . . . ?
C5C N1C C1C C2C 1.3(17) . . . . ?
Fe1C N1C C1C C2C 174.7(8) . . . . ?
N1C C1C C2C C3C -0.6(18) . . . . ?
C1C C2C C3C C4C -0.4(17) . . . . ?
C2C C3C C4C C5C 0.6(17) . . . . ?
C3C C4C C5C N1C 0.1(16) . . . . ?
C3C C4C C5C C6C 179.8(10) . . . . ?
C1C N1C C5C C4C -1.0(15) . . . . ?
Fe1C N1C C5C C4C -175.2(8) . . . . ?
C1C N1C C5C C6C 179.2(9) . . . . ?
Fe1C N1C C5C C6C 5.0(11) . . . . ?
C10C N2C C6C C7C -0.5(14) . . . . ?
Fe1C N2C C6C C7C -177.3(7) . . . . ?
C10C N2C C6C C5C -178.1(9) . . . . ?
Fe1C N2C C6C C5C 5.0(11) . . . . ?
C4C C5C C6C N2C 174.0(10) . . . . ?
N1C C5C C6C N2C -6.3(13) . . . . ?
C4C C5C C6C C7C -3.5(18) . . . . ?
N1C C5C C6C C7C 176.3(10) . . . . ?
N2C C6C C7C C8C 2.0(15) . . . . ?
C5C C6C C7C C8C 179.3(10) . . . . ?
C6C C7C C8C C9C -1.8(15) . . . . ?
C6C C7C C8C C16C 179.3(10) . . . . ?
C7C C8C C9C C10C 0.2(16) . . . . ?
C16C C8C C9C C10C 179.1(10) . . . . ?
C6C N2C C10C C9C -1.2(15) . . . . ?
Fe1C N2C C10C C9C 175.7(8) . . . . ?
C6C N2C C10C C11C 176.4(9) . . . . ?
Fe1C N2C C10C C11C -6.7(11) . . . . ?
C8C C9C C10C N2C 1.4(16) . . . . ?
C8C C9C C10C C11C -175.8(10) . . . . ?
C15C N3C C11C C12C 1.7(16) . . . . ?
Fe1C N3C C11C C12C 177.3(8) . . . . ?
C15C N3C C11C C10C -174.2(9) . . . . ?
Fe1C N3C C11C C10C 1.4(12) . . . . ?
N2C C10C C11C N3C 3.1(13) . . . . ?
C9C C10C C11C N3C -179.5(10) . . . . ?
N2C C10C C11C C12C -172.7(10) . . . . ?
C9C C10C C11C C12C 4.7(18) . . . . ?
N3C C11C C12C C13C -2.3(16) . . . . ?
C10C C11C C12C C13C 173.2(10) . . . . ?
C11C C12C C13C C14C 0.7(17) . . . . ?
C12C C13C C14C C15C 1.4(18) . . . . ?
C11C N3C C15C C14C 0.5(16) . . . . ?
Fe1C N3C C15C C14C -174.5(8) . . . . ?
C13C C14C C15C N3C -2.1(17) . . . . ?
C9C C8C C16C C17C 159.1(12) . . . . ?
C7C C8C C16C C17C -22.0(18) . . . . ?
C9C C8C C16C C21C -17.4(18) . . . . ?
C7C C8C C16C C21C 161.5(11) . . . . ?
C21C C16C C17C C18C 0(2) . . . . ?
C8C C16C C17C C18C -176.3(12) . . . . ?
C16C C17C C18C C19C -1(2) . . . . ?
C17C C18C C19C C20C 1(3) . . . . ?
C18C C19C C20C C21C -1(2) . . . . ?
C17C C16C C21C C20C 0(2) . . . . ?
C8C C16C C21C C20C 176.2(13) . . . . ?
C19C C20C C21C C16C 1(2) . . . . ?
K4 N5C C23C K1 -101.6(11) . . . 2_656 ?
C24C Fe1C C23C K1 159.3(5) . . . 2_656 ?
C22C Fe1C C23C K1 -20.2(4) . . . 2_656 ?
N3C Fe1C C23C K1 -113.0(4) . . . 2_656 ?
N1C Fe1C C23C K1 70.9(5) . . . 2_656 ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4
