# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_cd1012a
_database_code_depnum_ccdc_archive 'CCDC 1516406'
_audit_update_record             
;
2016-11-10 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_audit_creation_date             2015-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C232 H240 Fe16 K22 N24 O171.6), 1.8(O)'
_chemical_formula_sum            'C116 H120 Fe8 K11 N12 O87.60'
_chemical_formula_weight         3960.73
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.4006(8)
_cell_length_b                   19.7985(7)
_cell_length_c                   22.1693(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8515.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21051
_cell_measurement_temperature    98
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4036
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14736
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.080
_diffrn_ambient_temperature      98
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 216
	           Slice: -68.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 70.0000
	             Phi: 0.0000
	             XTD: 35.0000
	          2theta: -35.0000
scan:
	Number of images: 66
	           Slice: 2.0000 - 35.0000
	     Image width: 0.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 70.0000
	             Phi: 270.0000
	             XTD: 35.0000
	          2theta: -35.0000
;
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.050766
_diffrn_orient_matrix_UB_12      -0.008746
_diffrn_orient_matrix_UB_13      0.000119
_diffrn_orient_matrix_UB_21      -0.000629
_diffrn_orient_matrix_UB_22      -0.004270
_diffrn_orient_matrix_UB_23      -0.044943
_diffrn_orient_matrix_UB_31      0.008904
_diffrn_orient_matrix_UB_32      0.049562
_diffrn_orient_matrix_UB_33      -0.003851
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                12970
_reflns_number_total             14736
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Auto 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection       
;
CrystalClear-SM Auto 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        
;
CrystalClear-SM Auto 2.0 r5 (Rigaku, 2010)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 4786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         14736
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1661
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H20-O20
 0.85 with sigma of 0.02
 H57-C57
 0.95 with sigma of 0.02
 H20-O19
 1.6 with sigma of 0.01
 H26-O26
 0.84 with sigma of 0.01
 O32_$1-H26
 2.1 with sigma of 0.01
 O25-H25
 1 with sigma of 0.01
 H25-O13
 1.9 with sigma of 0.01
 H31-O31
 1.05 with sigma of 0.01
 H31-O48
 2.1 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O27) = Uanis(C52) = Uanis(C51) = Uanis(C50)
4. Others
 Fixed Sof: N6(0.5) O39(0.5) K5A(0.5) O45A(0.5) K5B(0.5) O46B(0.5) O42(0.5)
 O43(0.5) O44(0.5) K6(0.5) O48(0.4) O47(0.5) O49(0.4) O50(0.5) O52(0.5) N7(0.5)
 O51(0.5)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C35(H35), C54(H54), C49(H49), C56(H56), C55(H55), C50(H50), C51(H51)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C8(H8A,H8B), C39(H39A,H39B), C36(H36A,H36B), C16(H16A,H16B),
 C37(H37A,H37B), C11(H11A,H11B), C13(H13A,H13B), C34(H34A,H34B), C32(H32A,H32B),
  C58(H58A,H58B), C14(H14A,H14B), C52(H52A,H52B)
5.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C41(H41), C18(H18), C25(H25A), C26(H26A), C21(H21), C44(H44),
 C20(H20A), C5(H5), C19(H19), C2(H2), C4(H4), C3(H3), C42(H42), C43(H43),
 C27(H27)
5.d Tetrahedral OH refined with riding coordinates:
 O34(H34), O30(H30), O32(H32), O27(H27A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Fe3 Fe 0.50988(6) 0.41757(6) -0.61811(5) 0.0186(3) Uani 1 1 d . . . . .
Fe4 Fe 0.32142(6) 0.44413(6) -0.61836(5) 0.0184(3) Uani 1 1 d . . . . .
Fe2 Fe 0.30470(6) 0.33458(6) -0.74016(5) 0.0178(3) Uani 1 1 d . . . . .
Fe1 Fe 0.49286(6) 0.30451(6) -0.73436(5) 0.0194(3) Uani 1 1 d . . . . .
K1 K 0.30098(11) 0.63128(9) -0.85715(9) 0.0283(4) Uani 1 1 d . . . . .
K2 K 0.42562(10) 0.49536(9) -0.77454(8) 0.0226(4) Uani 1 1 d . . . . .
K3 K 0.40170(14) 0.29587(15) -0.51546(13) 0.0505(6) Uani 1 1 d . . . . .
O28 O 0.2196(3) 0.4442(3) -0.6432(3) 0.0229(12) Uani 1 1 d . . . . .
O12 O 0.2878(3) 0.3811(3) -0.5518(3) 0.0243(13) Uani 1 1 d . . . . .
O8 O 0.3227(3) 0.4027(3) -0.8035(3) 0.0225(13) Uani 1 1 d . . . . .
O19 O 0.4668(3) 0.3565(3) -0.6686(3) 0.0249(13) Uani 1 1 d D . . . .
O10 O 0.3377(3) 0.5258(3) -0.6678(3) 0.0217(13) Uani 1 1 d . . . . .
O20 O 0.3442(3) 0.3756(3) -0.6728(3) 0.0232(13) Uani 1 1 d D . . . .
O17 O 0.5158(3) 0.4993(3) -0.6698(3) 0.0230(13) Uani 1 1 d . . . . .
O5 O 0.3942(3) 0.2878(3) -0.7611(3) 0.0203(12) Uani 1 1 d . . . . .
O21 O 0.6059(3) 0.3903(3) -0.6448(3) 0.0232(13) Uani 1 1 d . . . . .
O1 O 0.5006(3) 0.3743(3) -0.7979(3) 0.0258(13) Uani 1 1 d . . . . .
O4 O 0.4971(3) 0.2167(3) -0.6865(3) 0.0240(13) Uani 1 1 d . . . . .
O9 O 0.3098(3) 0.4940(3) -0.8600(3) 0.0294(14) Uani 1 1 d . . . . .
O14 O 0.4187(3) 0.4498(3) -0.5852(2) 0.0191(12) Uani 1 1 d . . . . .
O18 O 0.5607(3) 0.5480(3) -0.7511(3) 0.0322(15) Uani 1 1 d . . . . .
O29 O 0.2106(3) 0.3753(3) -0.7235(3) 0.0239(13) Uani 1 1 d . . . . .
O11 O 0.3078(3) 0.5873(3) -0.7456(3) 0.0316(15) Uani 1 1 d . . . . .
O23 O 0.2746(3) 0.7661(4) -0.8020(3) 0.0306(15) Uani 1 1 d . . . . .
O15 O 0.5263(3) 0.3507(3) -0.5490(3) 0.0279(14) Uani 1 1 d . . . . .
O6 O 0.2669(3) 0.2521(3) -0.6952(3) 0.0299(15) Uani 1 1 d . . . . .
O13 O 0.2922(4) 0.6293(3) -0.9815(3) 0.0324(15) Uani 1 1 d D . . . .
O3 O 0.4427(3) 0.6228(3) -0.8254(3) 0.0267(14) Uani 1 1 d . . . . .
O22 O 0.5968(3) 0.3101(3) -0.7149(3) 0.0277(14) Uani 1 1 d . . . . .
O35 O 0.1603(4) 0.6313(4) -0.9021(4) 0.0431(18) Uani 1 1 d . . . . .
N4 N 0.5503(4) 0.4807(3) -0.5441(3) 0.0241(16) Uani 1 1 d . . . . .
N3 N 0.2984(4) 0.5131(3) -0.5421(3) 0.0201(14) Uani 1 1 d . . . . .
N2 N 0.2640(4) 0.2673(4) -0.8124(4) 0.0238(16) Uani 1 1 d . . . . .
C31 C 0.2857(5) 0.5850(4) -0.5573(4) 0.0259(19) Uani 1 1 d . . . . .
H31A H 0.3280 0.6041 -0.5756 0.031 Uiso 1 1 calc R . . . .
H31B H 0.2766 0.6102 -0.5196 0.031 Uiso 1 1 calc R . . . .
C33 C 0.2454(5) 0.4047(5) -0.5139(4) 0.0250(19) Uani 1 1 d . . . . .
C46 C 0.5672(5) 0.5265(4) -0.6987(4) 0.0238(19) Uani 1 1 d . . . . .
C48 C 0.2946(5) 0.8236(4) -0.8352(4) 0.0258(19) Uani 1 1 d . . . . .
C23 C 0.2861(4) 0.4418(4) -0.8380(4) 0.0207(17) Uani 1 1 d . . . . .
C29 C 0.2319(5) 0.5908(4) -0.6629(4) 0.0255(19) Uani 1 1 d . . . . .
C8 C 0.5483(5) 0.2490(4) -0.8606(4) 0.0257(19) Uani 1 1 d . . . . .
H8A H 0.5154 0.2776 -0.8831 0.031 Uiso 1 1 calc R . . . .
H8B H 0.5584 0.2087 -0.8856 0.031 Uiso 1 1 calc R . . . .
N5 N 0.1020(4) 0.6344(4) -0.8795(4) 0.0299(17) Uani 1 1 d . . . . .
C10 C 0.4634(4) 0.6692(4) -0.7950(4) 0.0247(19) Uani 1 1 d . . . . .
C45 C 0.6345(5) 0.5322(4) -0.6676(4) 0.0253(19) Uani 1 1 d . . . . .
C22 C 0.2122(4) 0.4223(5) -0.8495(4) 0.0241(18) Uani 1 1 d . . . . .
C17 C 0.1939(5) 0.3565(4) -0.8651(4) 0.0250(18) Uani 1 1 d . . . . .
C39 C 0.5832(5) 0.5457(4) -0.5623(4) 0.0264(19) Uani 1 1 d . . . . .
H39A H 0.5997 0.5691 -0.5256 0.032 Uiso 1 1 calc R . . . .
H39B H 0.5477 0.5748 -0.5811 0.032 Uiso 1 1 calc R . . . .
C47 C 0.6286(5) 0.3421(4) -0.6763(4) 0.0234(18) Uani 1 1 d . . . . .
C53 C 0.1861(5) 0.4127(4) -0.6838(4) 0.0241(18) Uani 1 1 d . . . . .
O33 O 0.0109(4) 0.2450(4) -0.7489(4) 0.056(2) Uani 1 1 d . . . . .
O24 O 0.3356(4) 0.7504(3) -0.9118(3) 0.0392(17) Uani 1 1 d . . . . .
O36 O 0.0514(5) 0.6428(5) -0.9131(4) 0.060(2) Uani 1 1 d . . . . .
C12 C 0.3915(5) 0.2521(4) -0.8170(4) 0.0232(18) Uani 1 1 d . . . . .
H12 H 0.3992 0.2839 -0.8513 0.028 Uiso 1 1 calc R . . . .
O37 O 0.0941(4) 0.6272(4) -0.8251(3) 0.047(2) Uani 1 1 d . . . . .
C7 C 0.5483(5) 0.3975(5) -0.8335(4) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.5417(4) 0.4510(3) -0.8610(3) 0.0420(18) Uani 1 1 d . . . . .
C36 C 0.4889(5) 0.4945(4) -0.5061(4) 0.0234(18) Uani 1 1 d . . . . .
H36A H 0.4973 0.5352 -0.4812 0.028 Uiso 1 1 calc R . . . .
H36B H 0.4809 0.4559 -0.4785 0.028 Uiso 1 1 calc R . . . .
C16 C 0.2459(5) 0.3001(5) -0.8713(4) 0.0257(19) Uani 1 1 d . . . . .
H16A H 0.2272 0.2654 -0.8989 0.031 Uiso 1 1 calc R . . . .
H16B H 0.2885 0.3184 -0.8897 0.031 Uiso 1 1 calc R . . . .
C28 C 0.1764(5) 0.6069(5) -0.6993(4) 0.030(2) Uani 1 1 d . . . . .
H28 H 0.1812 0.6044 -0.7419 0.036 Uiso 1 1 calc R . . . .
C41 C 0.7107(6) 0.5437(5) -0.5822(5) 0.040(3) Uani 1 1 d . . . . .
H41 H 0.7170 0.5504 -0.5401 0.048 Uiso 1 1 calc R . . . .
C37 C 0.5985(5) 0.4355(5) -0.5105(4) 0.0272(19) Uani 1 1 d . . . . .
H37A H 0.6448 0.4376 -0.5294 0.033 Uiso 1 1 calc R . . . .
H37B H 0.6028 0.4514 -0.4683 0.033 Uiso 1 1 calc R . . . .
C35 C 0.4258(4) 0.5054(4) -0.5448(4) 0.0206(17) Uani 1 1 d . . . . .
H35 H 0.4307 0.5483 -0.5683 0.025 Uiso 1 1 calc R . . . .
C18 C 0.1238(5) 0.3426(5) -0.8752(4) 0.0282(19) Uani 1 1 d . . . . .
H18 H 0.1102 0.2982 -0.8864 0.034 Uiso 1 1 calc R . . . .
O25 O 0.2220(5) 0.7545(4) -0.9795(4) 0.051(2) Uani 1 1 d D . . . .
C54 C 0.1087(5) 0.4218(5) -0.6837(4) 0.028(2) Uani 1 1 d . . . . .
H54 H 0.0954 0.4492 -0.7198 0.034 Uiso 1 1 calc R . . . .
C11 C 0.4459(5) 0.1982(4) -0.8169(4) 0.0245(19) Uani 1 1 d . . . . .
H11A H 0.4340 0.1634 -0.7866 0.029 Uiso 1 1 calc R . . . .
H11B H 0.4471 0.1761 -0.8570 0.029 Uiso 1 1 calc R . . . .
C1 C 0.6143(5) 0.2880(4) -0.8511(4) 0.0245(19) Uani 1 1 d . . . . .
O26 O 0.1015(5) 0.8111(6) -0.9352(5) 0.077(3) Uani 1 1 d D . . . .
N1 N 0.5152(4) 0.2266(3) -0.8030(3) 0.0215(15) Uani 1 1 d . . . . .
C38 C 0.5734(5) 0.3648(5) -0.5110(5) 0.031(2) Uani 1 1 d . . . . .
C13 C 0.3220(5) 0.2192(4) -0.8228(4) 0.027(2) Uani 1 1 d . . . . .
H13A H 0.3175 0.1995 -0.8637 0.032 Uiso 1 1 calc R . . . .
H13B H 0.3186 0.1818 -0.7933 0.032 Uiso 1 1 calc R . . . .
C25 C 0.1631(5) 0.6174(5) -0.5756(5) 0.035(2) Uani 1 1 d . . . . .
H25A H 0.1588 0.6228 -0.5331 0.042 Uiso 1 1 calc R . . . .
C26 C 0.1074(6) 0.6306(6) -0.6123(5) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.0645 0.6425 -0.5946 0.053 Uiso 1 1 calc R . . . .
C21 C 0.1617(5) 0.4727(4) -0.8434(4) 0.027(2) Uani 1 1 d . . . . .
H21 H 0.1751 0.5175 -0.8333 0.033 Uiso 1 1 calc R . . . .
O7 O 0.1872(5) 0.1717(4) -0.6945(4) 0.062(3) Uani 1 1 d . . . . .
C49 C 0.2897(5) 0.8054(5) -0.9014(4) 0.028(2) Uani 1 1 d . . . . .
H49 H 0.3050 0.8449 -0.9260 0.034 Uiso 1 1 calc R . . . .
C44 C 0.6930(5) 0.5305(5) -0.7048(5) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.6877 0.5270 -0.7473 0.038 Uiso 1 1 calc R . . . .
C20 C 0.0943(5) 0.4582(5) -0.8518(4) 0.029(2) Uani 1 1 d . . . . .
H20A H 0.0603 0.4922 -0.8460 0.035 Uiso 1 1 calc R . . . .
C56 C -0.0024(6) 0.3580(5) -0.7046(5) 0.040(2) Uani 1 1 d . . . . .
H56 H -0.0069 0.3862 -0.7418 0.048 Uiso 1 1 calc R . . . .
C57 C -0.0363(7) 0.2881(7) -0.7157(6) 0.052(3) Uani 1 1 d D . . . .
C15 C 0.2195(5) 0.2164(5) -0.7208(6) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.4416(4) 0.6756(4) -0.7280(4) 0.0228(18) Uani 1 1 d . . . . .
O34 O -0.0922(5) 0.3045(5) -0.8104(4) 0.061(2) Uani 1 1 d . . . . .
H34 H -0.0892 0.2676 -0.8288 0.092 Uiso 1 1 calc R . . . .
C30 C 0.2960(4) 0.5672(4) -0.6945(4) 0.0218(18) Uani 1 1 d . . . . .
C5 C 0.6754(6) 0.3919(5) -0.8329(5) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.6755 0.4394 -0.8269 0.043 Uiso 1 1 calc R . . . .
C34 C 0.3631(5) 0.5094(4) -0.5047(4) 0.0242(19) Uani 1 1 d . . . . .
H34A H 0.3613 0.4692 -0.4783 0.029 Uiso 1 1 calc R . . . .
H34B H 0.3664 0.5500 -0.4787 0.029 Uiso 1 1 calc R . . . .
C6 C 0.6136(5) 0.3584(5) -0.8392(4) 0.028(2) Uani 1 1 d . . . . .
O30 O 0.0861(4) 0.4558(5) -0.6312(4) 0.064(3) Uani 1 1 d . . . . .
H30 H 0.0446 0.4461 -0.6245 0.095 Uiso 1 1 calc R . . . .
C40 C 0.6435(5) 0.5383(4) -0.6062(4) 0.0261(19) Uani 1 1 d . . . . .
C32 C 0.2401(5) 0.4819(4) -0.5100(4) 0.0255(19) Uani 1 1 d . . . . .
H32A H 0.1962 0.4971 -0.5281 0.031 Uiso 1 1 calc R . . . .
H32B H 0.2407 0.4961 -0.4672 0.031 Uiso 1 1 calc R . . . .
C55 C 0.0722(6) 0.3535(6) -0.6871(6) 0.045(3) Uani 1 1 d . . . . .
H55 H 0.0945 0.3304 -0.7221 0.054 Uiso 1 1 calc R . . . .
C50 C 0.2166(10) 0.7853(8) -0.9209(9) 0.088(3) Uani 1 1 d . . . . .
H50 H 0.1968 0.7523 -0.8915 0.106 Uiso 1 1 calc R . . . .
C19 C 0.0744(5) 0.3919(5) -0.8693(4) 0.030(2) Uani 1 1 d . . . . .
H19 H 0.0273 0.3818 -0.8769 0.036 Uiso 1 1 calc R . . . .
C51 C 0.1688(10) 0.8451(8) -0.9274(9) 0.088(3) Uani 1 1 d . . . . .
H51 H 0.1688 0.8725 -0.8895 0.106 Uiso 1 1 calc R . . . .
O16 O 0.5994(5) 0.3235(4) -0.4761(4) 0.053(2) Uani 1 1 d . . . . .
C24 C 0.2262(5) 0.5959(4) -0.6000(4) 0.0258(19) Uani 1 1 d . . . . .
C2 C 0.6769(5) 0.2552(5) -0.8557(4) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.6777 0.2083 -0.8650 0.038 Uiso 1 1 calc R . . . .
O32 O -0.0416(5) 0.3868(6) -0.6583(5) 0.078(3) Uani 1 1 d D . . . .
H32 H -0.0834 0.3774 -0.6635 0.117 Uiso 1 1 calc R . . . .
C4 C 0.7378(6) 0.3573(6) -0.8352(5) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.7799 0.3807 -0.8284 0.055 Uiso 1 1 calc R . . . .
C3 C 0.7385(6) 0.2894(5) -0.8472(5) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.7811 0.2658 -0.8496 0.047 Uiso 1 1 calc R . . . .
C58 C -0.1041(6) 0.2916(7) -0.7455(6) 0.051(3) Uani 1 1 d . . . . .
H58A H -0.1320 0.3284 -0.7277 0.061 Uiso 1 1 calc R . . . .
H58B H -0.1293 0.2485 -0.7401 0.061 Uiso 1 1 calc R . . . .
C42 C 0.7682(5) 0.5390(6) -0.6201(6) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.8132 0.5395 -0.6033 0.059 Uiso 1 1 calc R . . . .
C43 C 0.7604(5) 0.5340(6) -0.6794(6) 0.045(3) Uani 1 1 d . . . . .
H43 H 0.7997 0.5327 -0.7049 0.054 Uiso 1 1 calc R . . . .
O31 O 0.0867(6) 0.3112(6) -0.6378(5) 0.087(4) Uani 1 1 d D . . . .
H31 H 0.063(10) 0.346(6) -0.6088(11) 0.130 Uiso 1 1 d DR . . . .
C14 C 0.2054(5) 0.2322(5) -0.7855(5) 0.033(2) Uani 1 1 d . . . . .
H14A H 0.1966 0.1897 -0.8078 0.039 Uiso 1 1 calc R . . . .
H14B H 0.1638 0.2608 -0.7886 0.039 Uiso 1 1 calc R . . . .
C27 C 0.1128(6) 0.6269(6) -0.6740(5) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.0746 0.6376 -0.6991 0.055 Uiso 1 1 calc R . . . .
C52 C 0.1828(10) 0.8885(8) -0.9795(9) 0.088(3) Uani 1 1 d . . . . .
H52A H 0.2309 0.9048 -0.9769 0.106 Uiso 1 1 calc R . . . .
H52B H 0.1787 0.8611 -1.0167 0.106 Uiso 1 1 calc R . . . .
K4 K 0.5803(2) 0.58066(18) -0.87003(17) 0.0767(10) Uani 1 1 d . . . . .
O38 O 0.3802(5) 0.2148(5) -0.6125(4) 0.062(2) Uani 1 1 d . . . . .
N6 N 0.0943(7) -0.0291(7) -0.6451(7) 0.023(3) Uani 0.5 1 d . . P . .
O39 O 0.7206(8) 0.5709(8) -0.8586(6) 0.046(4) Uani 0.5 1 d . . P C .
K5A K 0.0604(4) 0.1645(3) -0.6526(3) 0.0610(16) Uani 0.5 1 d . . P A 1
O45A O 0.4926(9) 0.5443(9) -1.0377(9) 0.064(5) Uani 0.5 1 d . . P B 1
K5B K 0.0516(3) 0.1315(4) -0.6953(4) 0.072(2) Uani 0.5 1 d . . P A 2
O46B O 0.5073(10) 0.5836(13) -0.9773(10) 0.084(7) Uani 0.5 1 d . . P C 2
O42 O 0.0976(8) -0.0546(7) -0.6933(7) 0.038(3) Uani 0.5 1 d . . P A .
O43 O 0.1030(9) -0.0631(7) -0.6005(7) 0.043(4) Uani 0.5 1 d . . P A .
O44 O 0.0800(11) 0.0313(7) -0.6398(7) 0.052(5) Uani 0.5 1 d . . P A .
K6 K 0.1978(4) 0.2539(4) -0.5790(2) 0.0674(19) Uani 0.5 1 d . . P A .
O48 O 0.0731(11) 0.3195(12) -0.5173(9) 0.055(6) Uani 0.4 1 d D . P . .
O27 O 0.1373(6) 0.9461(5) -0.9844(6) 0.088(3) Uani 1 1 d . . . . .
H27A H 0.1102 0.9405 -1.0136 0.132 Uiso 1 1 calc R . . . .
O47 O 0.4657(12) 0.2366(11) -0.4939(10) 0.075(6) Uiso 0.5 1 d . . P . .
O49 O -0.097(2) 0.2854(17) -0.0373(16) 0.104(10) Uiso 0.4 1 d . . P . .
O50 O 0.0478(13) 0.0435(12) -0.8867(11) 0.085(6) Uiso 0.5 1 d . . P . .
O52 O 0.0646(14) 0.1393(14) -0.8464(12) 0.092(7) Uiso 0.5 1 d . . P . .
N7 N 0.0580(16) 0.0837(16) -0.8409(14) 0.083(8) Uiso 0.5 1 d . . P A .
O51 O 0.0456(17) 0.0463(16) -0.7942(15) 0.117(10) Uiso 0.5 1 d . . P . .
H20 H 0.3876(16) 0.375(10) -0.681(5) 0.141 Uiso 1 1 d DR . . . .
H57 H -0.039(12) 0.275(11) -0.674(3) 0.141 Uiso 1 1 d DR . . . .
H26 H 0.085(13) 0.847(4) -0.921(4) 0.176 Uiso 1 1 d DR . . . .
H25 H 0.233(4) 0.705(3) -0.985(10) 0.176 Uiso 1 1 d DR . . . .
H48 H 0.275(12) 0.842(11) -0.798(9) 0.141 Uiso 1 1 d R . . . .


_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
Fe3 K3 3.923(3) . ?
Fe3 O19 1.848(6) . ?
Fe3 O17 1.986(6) . ?
Fe3 O21 2.028(6) . ?
Fe3 O14 2.018(6) . ?
Fe3 O15 2.049(6) . ?
Fe3 N4 2.207(7) . ?
Fe4 O28 2.050(6) . ?
Fe4 O12 2.040(6) . ?
Fe4 O10 1.978(6) . ?
Fe4 O20 1.869(6) . ?
Fe4 O14 2.028(6) . ?
Fe4 N3 2.218(7) . ?
Fe2 O8 1.977(6) . ?
Fe2 O20 1.864(6) . ?
Fe2 O5 2.022(6) . ?
Fe2 O29 2.029(6) . ?
Fe2 O6 2.050(6) . ?
Fe2 N2 2.228(7) . ?
Fe1 O19 1.854(6) . ?
Fe1 O5 2.030(6) . ?
Fe1 O1 1.980(6) . ?
Fe1 O4 2.038(6) . ?
Fe1 O22 2.066(6) . ?
Fe1 N1 2.210(7) . ?
K1 K2 4.055(3) . ?
K1 O9 2.724(6) . ?
K1 O11 2.625(6) . ?
K1 O23 2.980(7) . ?
K1 O13 2.763(7) . ?
K1 O3 2.843(7) . ?
K1 O35 2.905(8) . ?
K1 C10 3.519(9) . ?
K1 O24 2.735(7) . ?
K2 O8 2.788(6) . ?
K2 O10 2.979(6) . ?
K2 O17 2.908(6) . ?
K2 O1 2.851(6) . ?
K2 O9 2.939(7) . ?
K2 O18 2.867(7) . ?
K2 O11 2.992(7) . ?
K2 O3 2.784(6) . ?
K2 C46 3.279(9) . ?
K2 C23 3.229(8) . ?
K2 C7 3.336(10) . ?
K2 O2 3.085(7) . ?
K3 O12 2.895(7) . ?
K3 O15 2.752(7) . ?
K3 O35 3.138(8) 2_565 ?
K3 N5 3.315(8) 2_565 ?
K3 O36 2.730(10) 2_565 ?
K3 O25 2.718(9) 2_565 ?
K3 O26 2.766(11) 2_565 ?
K3 C50 3.499(16) 2_565 ?
K3 O38 2.717(10) . ?
K3 K6 4.282(7) . ?
K3 O47 1.77(2) . ?
O28 C53 1.273(11) . ?
O12 C33 1.265(11) . ?
O12 K6 3.125(8) . ?
O8 C23 1.300(10) . ?
O10 C30 1.295(10) . ?
O20 H20 0.86(3) . ?
O17 C46 1.303(11) . ?
O5 C12 1.428(10) . ?
O21 C47 1.262(11) . ?
O1 C7 1.300(11) . ?
O4 C10 1.281(11) 3_643 ?
O4 K4 3.329(7) 3_643 ?
O9 C23 1.231(10) . ?
O14 C35 1.425(10) . ?
O18 C46 1.244(11) . ?
O18 K4 2.741(7) . ?
O29 C53 1.245(11) . ?
O11 C30 1.223(10) . ?
O23 C48 1.411(11) . ?
O15 C38 1.274(12) . ?
O6 C15 1.291(12) . ?
O6 K6 2.903(9) . ?
O13 C33 1.225(11) 2_564 ?
O13 K6 3.172(10) 2_564 ?
O3 C10 1.208(11) . ?
O3 K4 2.966(8) . ?
O22 C47 1.229(11) . ?
O35 K3 3.137(8) 2_564 ?
O35 N5 1.239(11) . ?
N4 C39 1.493(11) . ?
N4 C36 1.486(12) . ?
N4 C37 1.492(12) . ?
N3 C31 1.484(10) . ?
N3 C34 1.507(11) . ?
N3 C32 1.472(11) . ?
N2 C16 1.500(11) . ?
N2 C13 1.492(11) . ?
N2 C14 1.459(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C24 1.509(13) . ?
C33 O13 1.225(11) 2_565 ?
C33 C32 1.533(13) . ?
C33 K6 3.444(11) . ?
C46 C45 1.481(12) . ?
C48 C47 1.555(13) 3_653 ?
C48 C49 1.514(13) . ?
C48 H48 1.0(2) . ?
C23 C22 1.507(12) . ?
C29 C28 1.382(13) . ?
C29 C30 1.503(12) . ?
C29 C24 1.401(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C1 1.510(13) . ?
C8 N1 1.497(11) . ?
N5 K3 3.315(8) 2_564 ?
N5 O36 1.243(11) . ?
N5 O37 1.224(11) . ?
N5 K5A 3.285(10) 3_553 ?
N5 K5B 3.412(11) 3_553 ?
C10 O4 1.281(11) 3_653 ?
C10 C9 1.549(13) . ?
C10 K4 3.314(10) . ?
C45 C44 1.404(14) . ?
C45 C40 1.379(13) . ?
C22 C17 1.393(13) . ?
C22 C21 1.406(13) . ?
C17 C16 1.512(13) . ?
C17 C18 1.406(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(13) . ?
C47 C48 1.555(13) 3_643 ?
C53 C54 1.512(12) . ?
O33 C57 1.452(16) . ?
O33 K5A 2.832(11) . ?
O33 K5B 2.662(11) . ?
O24 C49 1.425(12) . ?
O36 K3 2.730(10) 2_564 ?
O36 K5A 2.648(12) 3_553 ?
O36 K5B 3.134(13) 3_553 ?
C12 H12 1.0000 . ?
C12 C11 1.501(12) . ?
C12 C13 1.503(13) . ?
O37 K5A 3.127(11) 3_553 ?
O37 K5B 2.865(10) 3_553 ?
C7 O2 1.229(12) . ?
C7 C6 1.489(14) . ?
O2 K4 2.682(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.511(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C27 1.413(15) . ?
C41 H41 0.9500 . ?
C41 C40 1.412(14) . ?
C41 C42 1.399(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.484(13) . ?
C35 H35 1.0000 . ?
C35 C34 1.508(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(14) . ?
O25 K3 2.718(9) 2_564 ?
O25 C50 1.44(2) . ?
O25 K6 2.707(11) 2_564 ?
O25 H25 1.001(14) . ?
C54 H54 1.0000 . ?
C54 O30 1.415(12) . ?
C54 C55 1.528(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N1 1.490(11) . ?
C1 C6 1.418(13) . ?
C1 C2 1.381(13) . ?
O26 K3 2.766(11) 2_564 ?
O26 C51 1.48(2) . ?
O26 H26 0.842(14) . ?
N1 C9 1.480(11) 3_643 ?
C38 O16 1.233(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C25 H25A 0.9500 . ?
C25 C26 1.379(15) . ?
C25 C24 1.404(14) . ?
C26 H26A 0.9500 . ?
C26 C27 1.375(16) . ?
C21 H21 0.9500 . ?
C21 C20 1.352(14) . ?
O7 C15 1.232(13) . ?
O7 K5A 2.633(11) . ?
O7 K5B 2.747(10) . ?
O7 K6 3.040(12) . ?
C49 H49 1.0000 . ?
C49 C50 1.53(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.424(15) . ?
C20 H20A 0.9500 . ?
C20 C19 1.422(14) . ?
C56 H56 1.0000 . ?
C56 C57 1.553(16) . ?
C56 C55 1.501(16) . ?
C56 O32 1.399(14) . ?
C57 C58 1.473(17) . ?
C57 K5A 3.386(15) . ?
C57 H57 0.96(3) . ?
C15 C14 1.494(16) . ?
C15 K6 3.256(14) . ?
C9 N1 1.480(11) 3_653 ?
O34 H34 0.8400 . ?
O34 C58 1.480(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(14) . ?
C5 C4 1.392(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O30 H30 0.8400 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C55 H55 1.0000 . ?
C55 O31 1.406(14) . ?
C50 K3 3.499(16) 2_564 ?
C50 H50 1.0000 . ?
C50 C51 1.51(2) . ?
C19 H19 0.9500 . ?
C51 H51 1.0000 . ?
C51 C52 1.46(3) . ?
O16 K5A 2.961(12) 4_554 ?
O16 K6 2.736(9) 4_554 ?
C2 H2 0.9500 . ?
C2 C3 1.388(15) . ?
O32 H32 0.8400 . ?
C4 H4 0.9500 . ?
C4 C3 1.370(16) . ?
C3 H3 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C43 1.327(18) . ?
C43 H43 0.9500 . ?
O31 H31 1.052(14) . ?
O31 K5A 2.967(14) . ?
O31 K6 2.762(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C27 H27 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 O27 1.447(18) . ?
K4 K3 4.972(4) 3_653 ?
K4 O4 3.329(7) 3_653 ?
K4 O38 2.791(10) 3_653 ?
K4 O39 2.741(17) . ?
K4 O46B 2.77(2) . ?
O38 K4 2.791(10) 3_643 ?
N6 K5B 3.469(16) . ?
N6 O42 1.18(2) . ?
N6 O43 1.21(2) . ?
N6 O44 1.234(19) . ?
K5A K3 4.896(7) 4_454 ?
K5A N5 3.285(10) 3_543 ?
K5A O36 2.648(12) 3_543 ?
K5A O37 3.127(11) 3_543 ?
K5A O16 2.961(12) 4_454 ?
K5A O44 2.680(15) . ?
K5A K6 3.590(10) . ?
K5A H57 3.0(2) . ?
K5B N5 3.412(11) 3_543 ?
K5B O36 3.134(13) 3_543 ?
K5B O37 2.865(10) 3_543 ?
K5B O44 2.398(16) . ?
K5B K6 4.534(10) . ?
K5B O52 3.36(3) . ?
K5B N7 3.36(3) . ?
K5B O51 2.77(3) . ?
K6 O13 3.171(10) 2_565 ?
K6 O25 2.707(11) 2_565 ?
K6 O16 2.736(9) 4_454 ?
K6 O48 3.07(2) . ?
O27 H27A 0.8400 . ?
O50 N7 1.31(4) . ?
O52 N7 1.11(3) . ?
N7 O51 1.30(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 Fe3 K3 73.0(2) . . ?
O19 Fe3 O17 102.1(3) . . ?
O19 Fe3 O21 93.7(2) . . ?
O19 Fe3 O14 91.7(2) . . ?
O19 Fe3 O15 95.8(3) . . ?
O19 Fe3 N4 169.1(3) . . ?
O17 Fe3 K3 149.98(19) . . ?
O17 Fe3 O21 89.8(2) . . ?
O17 Fe3 O14 90.1(2) . . ?
O17 Fe3 O15 161.6(3) . . ?
O17 Fe3 N4 87.0(3) . . ?
O21 Fe3 K3 119.80(18) . . ?
O21 Fe3 O15 84.5(3) . . ?
O21 Fe3 N4 92.3(3) . . ?
O14 Fe3 K3 60.99(17) . . ?
O14 Fe3 O21 174.5(2) . . ?
O14 Fe3 O15 94.0(2) . . ?
O14 Fe3 N4 82.2(3) . . ?
O15 Fe3 K3 41.63(19) . . ?
O15 Fe3 N4 75.8(3) . . ?
N4 Fe3 K3 96.1(2) . . ?
O28 Fe4 N3 90.6(3) . . ?
O12 Fe4 O28 83.5(2) . . ?
O12 Fe4 N3 76.1(2) . . ?
O10 Fe4 O28 90.3(2) . . ?
O10 Fe4 O12 162.1(2) . . ?
O10 Fe4 O14 90.4(2) . . ?
O10 Fe4 N3 87.2(2) . . ?
O20 Fe4 O28 93.1(2) . . ?
O20 Fe4 O12 95.7(3) . . ?
O20 Fe4 O10 101.4(3) . . ?
O20 Fe4 O14 93.1(2) . . ?
O20 Fe4 N3 170.6(3) . . ?
O14 Fe4 O28 173.4(2) . . ?
O14 Fe4 O12 93.9(2) . . ?
O14 Fe4 N3 82.9(2) . . ?
O8 Fe2 O5 89.9(2) . . ?
O8 Fe2 O29 91.0(2) . . ?
O8 Fe2 O6 162.2(3) . . ?
O8 Fe2 N2 87.7(3) . . ?
O20 Fe2 O8 101.5(3) . . ?
O20 Fe2 O5 91.7(2) . . ?
O20 Fe2 O29 92.9(2) . . ?
O20 Fe2 O6 96.0(3) . . ?
O20 Fe2 N2 169.0(3) . . ?
O5 Fe2 O29 175.0(2) . . ?
O5 Fe2 O6 93.1(3) . . ?
O5 Fe2 N2 82.3(2) . . ?
O29 Fe2 O6 84.6(3) . . ?
O29 Fe2 N2 92.9(3) . . ?
O6 Fe2 N2 75.3(3) . . ?
O19 Fe1 O5 93.6(2) . . ?
O19 Fe1 O1 101.1(3) . . ?
O19 Fe1 O4 94.3(3) . . ?
O19 Fe1 O22 94.1(3) . . ?
O19 Fe1 N1 169.1(3) . . ?
O5 Fe1 O4 92.9(2) . . ?
O5 Fe1 O22 171.9(2) . . ?
O5 Fe1 N1 82.5(3) . . ?
O1 Fe1 O5 88.7(3) . . ?
O1 Fe1 O4 164.4(2) . . ?
O1 Fe1 O22 92.1(3) . . ?
O1 Fe1 N1 89.0(3) . . ?
O4 Fe1 O22 84.1(3) . . ?
O4 Fe1 N1 75.8(2) . . ?
O22 Fe1 N1 89.4(3) . . ?
O9 K1 K2 46.43(14) . . ?
O9 K1 O23 156.0(2) . . ?
O9 K1 O13 88.1(2) . . ?
O9 K1 O3 83.45(19) . . ?
O9 K1 O35 92.9(2) . . ?
O9 K1 C10 99.5(2) . . ?
O9 K1 O24 146.6(2) . . ?
O11 K1 K2 47.50(15) . . ?
O11 K1 O9 71.8(2) . . ?
O11 K1 O23 85.3(2) . . ?
O11 K1 O13 159.8(2) . . ?
O11 K1 O3 72.5(2) . . ?
O11 K1 O35 111.7(2) . . ?
O11 K1 C10 69.9(2) . . ?
O11 K1 O24 133.7(2) . . ?
O23 K1 K2 120.74(14) . . ?
O23 K1 C10 78.56(19) . . ?
O13 K1 K2 118.57(16) . . ?
O13 K1 O23 114.3(2) . . ?
O13 K1 O3 107.8(2) . . ?
O13 K1 O35 66.4(2) . . ?
O13 K1 C10 116.7(2) . . ?
O3 K1 K2 43.31(13) . . ?
O3 K1 O23 96.72(18) . . ?
O3 K1 O35 173.4(2) . . ?
O3 K1 C10 18.21(19) . . ?
O35 K1 K2 135.65(15) . . ?
O35 K1 O23 88.8(2) . . ?
O35 K1 C10 167.2(2) . . ?
C10 K1 K2 55.32(15) . . ?
O24 K1 K2 128.74(19) . . ?
O24 K1 O23 56.76(19) . . ?
O24 K1 O13 65.5(2) . . ?
O24 K1 O3 85.6(2) . . ?
O24 K1 O35 94.5(2) . . ?
O24 K1 C10 76.7(2) . . ?
O8 K2 O10 84.60(18) . . ?
O8 K2 O17 129.22(18) . . ?
O8 K2 O1 76.71(18) . . ?
O8 K2 O9 45.39(16) . . ?
O8 K2 O18 159.37(19) . . ?
O8 K2 O11 84.40(18) . . ?
O8 K2 C46 147.4(2) . . ?
O8 K2 C23 23.52(19) . . ?
O8 K2 C7 92.2(2) . . ?
O8 K2 O2 101.1(2) . . ?
O10 K2 O11 43.05(16) . . ?
O10 K2 C46 91.9(2) . . ?
O10 K2 C23 86.15(19) . . ?
O10 K2 C7 146.8(2) . . ?
O10 K2 O2 165.7(2) . . ?
O17 K2 O10 72.80(17) . . ?
O17 K2 O9 167.1(2) . . ?
O17 K2 O11 105.79(18) . . ?
O17 K2 C46 23.3(2) . . ?
O17 K2 C23 149.4(2) . . ?
O17 K2 C7 84.2(2) . . ?
O17 K2 O2 93.7(2) . . ?
O1 K2 O10 127.34(17) . . ?
O1 K2 O17 82.00(18) . . ?
O1 K2 O9 105.36(19) . . ?
O1 K2 O18 82.67(19) . . ?
O1 K2 O11 160.10(19) . . ?
O1 K2 C46 79.9(2) . . ?
O1 K2 C23 94.2(2) . . ?
O1 K2 C7 22.5(2) . . ?
O1 K2 O2 43.54(17) . . ?
O9 K2 O10 94.38(19) . . ?
O9 K2 O11 63.88(19) . . ?
O9 K2 C46 166.6(2) . . ?
O9 K2 C23 22.38(19) . . ?
O9 K2 C7 106.7(2) . . ?
O9 K2 O2 98.9(2) . . ?
O18 K2 O10 107.80(19) . . ?
O18 K2 O17 45.27(18) . . ?
O18 K2 O9 144.95(19) . . ?
O18 K2 O11 116.0(2) . . ?
O18 K2 C46 22.1(2) . . ?
O18 K2 C23 164.6(2) . . ?
O18 K2 C7 68.3(2) . . ?
O18 K2 O2 63.2(2) . . ?
O11 K2 C46 114.6(2) . . ?
O11 K2 C23 69.7(2) . . ?
O11 K2 C7 169.3(2) . . ?
O11 K2 O2 149.80(18) . . ?
O3 K2 O8 126.07(19) . . ?
O3 K2 O10 101.94(18) . . ?
O3 K2 O17 103.17(18) . . ?
O3 K2 O1 128.87(19) . . ?
O3 K2 O9 80.69(18) . . ?
O3 K2 O18 68.59(19) . . ?
O3 K2 O11 68.06(18) . . ?
O3 K2 C46 86.4(2) . . ?
O3 K2 C23 102.7(2) . . ?
O3 K2 C7 106.4(2) . . ?
O3 K2 O2 85.39(19) . . ?
C46 K2 C7 73.3(2) . . ?
C23 K2 C46 170.8(2) . . ?
C23 K2 C7 103.7(2) . . ?
O2 K2 C46 76.2(2) . . ?
O2 K2 C23 104.3(2) . . ?
O2 K2 C7 21.6(2) . . ?
Fe3 K3 K6 115.01(10) . . ?
O12 K3 Fe3 83.63(13) . . ?
O12 K3 O35 70.24(19) . 2_565 ?
O12 K3 N5 89.6(2) . 2_565 ?
O12 K3 C50 86.2(3) . 2_565 ?
O12 K3 K6 46.87(16) . . ?
O15 K3 Fe3 29.65(13) . . ?
O15 K3 O12 111.41(19) . . ?
O15 K3 O35 111.8(2) . 2_565 ?
O15 K3 N5 95.8(2) . 2_565 ?
O15 K3 O26 119.7(3) . 2_565 ?
O15 K3 C50 156.8(4) . 2_565 ?
O15 K3 K6 143.05(17) . . ?
O35 K3 Fe3 112.80(16) 2_565 . ?
O35 K3 N5 21.9(2) 2_565 2_565 ?
O35 K3 C50 58.6(3) 2_565 2_565 ?
O35 K3 K6 89.91(18) 2_565 . ?
N5 K3 Fe3 106.44(16) 2_565 . ?
N5 K3 C50 68.4(4) 2_565 2_565 ?
N5 K3 K6 111.11(19) 2_565 . ?
O36 K3 Fe3 91.8(2) 2_565 . ?
O36 K3 O12 103.1(2) 2_565 . ?
O36 K3 O15 75.9(2) 2_565 . ?
O36 K3 O35 42.1(2) 2_565 2_565 ?
O36 K3 N5 21.0(2) 2_565 2_565 ?
O36 K3 O26 79.2(3) 2_565 2_565 ?
O36 K3 C50 85.7(4) 2_565 2_565 ?
O36 K3 K6 131.9(2) 2_565 . ?
O25 K3 Fe3 150.2(2) 2_565 . ?
O25 K3 O12 67.8(2) 2_565 . ?
O25 K3 O15 177.9(3) 2_565 . ?
O25 K3 O35 66.1(2) 2_565 2_565 ?
O25 K3 N5 82.3(2) 2_565 2_565 ?
O25 K3 O36 102.3(3) 2_565 2_565 ?
O25 K3 O26 60.7(3) 2_565 2_565 ?
O25 K3 C50 22.6(4) 2_565 2_565 ?
O25 K3 K6 37.8(2) 2_565 . ?
O26 K3 Fe3 148.8(2) 2_565 . ?
O26 K3 O12 127.5(2) 2_565 . ?
O26 K3 O35 80.1(3) 2_565 2_565 ?
O26 K3 N5 74.6(3) 2_565 2_565 ?
O26 K3 C50 41.3(4) 2_565 2_565 ?
O26 K3 K6 92.4(2) 2_565 . ?
C50 K3 Fe3 168.7(3) 2_565 . ?
C50 K3 K6 60.1(4) 2_565 . ?
O38 K3 Fe3 89.2(2) . . ?
O38 K3 O12 90.4(3) . . ?
O38 K3 O15 98.9(3) . . ?
O38 K3 O35 147.9(3) . 2_565 ?
O38 K3 N5 164.3(3) . 2_565 ?
O38 K3 O36 166.5(3) . 2_565 ?
O38 K3 O25 83.1(3) . 2_565 ?
O38 K3 O26 93.1(3) . 2_565 ?
O38 K3 C50 95.9(4) . 2_565 ?
O38 K3 K6 58.8(2) . . ?
O47 K3 Fe3 100.8(7) . . ?
O47 K3 O12 174.2(7) . . ?
O47 K3 O15 73.7(7) . . ?
O47 K3 O35 110.9(8) . 2_565 ?
O47 K3 N5 92.6(8) . 2_565 ?
O47 K3 O36 80.6(8) . 2_565 ?
O47 K3 O25 107.2(7) . 2_565 ?
O47 K3 O26 48.4(8) . 2_565 ?
O47 K3 C50 89.7(8) . 2_565 ?
O47 K3 O38 86.0(8) . . ?
O47 K3 K6 127.4(7) . . ?
C53 O28 Fe4 133.0(6) . . ?
Fe4 O12 K3 108.3(3) . . ?
Fe4 O12 K6 122.1(3) . . ?
K3 O12 K6 90.6(2) . . ?
C33 O12 Fe4 117.5(5) . . ?
C33 O12 K3 121.9(5) . . ?
C33 O12 K6 93.6(5) . . ?
Fe2 O8 K2 114.3(3) . . ?
C23 O8 Fe2 136.8(6) . . ?
C23 O8 K2 97.7(5) . . ?
Fe3 O19 Fe1 135.7(3) . . ?
Fe4 O10 K2 111.5(2) . . ?
C30 O10 Fe4 132.1(5) . . ?
C30 O10 K2 97.0(5) . . ?
Fe4 O20 H20 112(10) . . ?
Fe2 O20 Fe4 137.4(3) . . ?
Fe2 O20 H20 103(10) . . ?
Fe3 O17 K2 113.9(2) . . ?
C46 O17 Fe3 131.7(5) . . ?
C46 O17 K2 94.5(5) . . ?
Fe2 O5 Fe1 131.9(3) . . ?
C12 O5 Fe2 113.2(5) . . ?
C12 O5 Fe1 111.7(5) . . ?
C47 O21 Fe3 133.1(6) . . ?
Fe1 O1 K2 114.7(3) . . ?
C7 O1 Fe1 137.1(6) . . ?
C7 O1 K2 100.2(5) . . ?
Fe1 O4 K4 150.2(3) . 3_643 ?
C10 O4 Fe1 118.9(6) 3_643 . ?
C10 O4 K4 78.2(5) 3_643 3_643 ?
K1 O9 K2 91.38(19) . . ?
C23 O9 K1 143.6(6) . . ?
C23 O9 K2 92.2(5) . . ?
Fe3 O14 Fe4 131.8(3) . . ?
C35 O14 Fe3 112.7(5) . . ?
C35 O14 Fe4 111.1(5) . . ?
C46 O18 K2 97.9(5) . . ?
C46 O18 K4 164.8(6) . . ?
K4 O18 K2 92.2(2) . . ?
C53 O29 Fe2 135.2(6) . . ?
K1 O11 K2 92.2(2) . . ?
C30 O11 K1 166.3(6) . . ?
C30 O11 K2 98.2(5) . . ?
C48 O23 K1 117.5(5) . . ?
Fe3 O15 K3 108.7(3) . . ?
C38 O15 Fe3 117.7(6) . . ?
C38 O15 K3 122.5(6) . . ?
Fe2 O6 K6 126.0(3) . . ?
C15 O6 Fe2 118.4(7) . . ?
C15 O6 K6 93.9(6) . . ?
K1 O13 K6 131.8(3) . 2_564 ?
C33 O13 K1 129.0(6) 2_564 . ?
C33 O13 K6 92.2(6) 2_564 2_564 ?
K1 O3 K4 143.5(2) . . ?
K2 O3 K1 92.21(19) . . ?
K2 O3 K4 89.26(19) . . ?
C10 O3 K1 114.5(6) . . ?
C10 O3 K2 120.2(6) . . ?
C10 O3 K4 95.8(5) . . ?
C47 O22 Fe1 131.5(6) . . ?
K1 O35 K3 129.4(3) . 2_564 ?
N5 O35 K1 136.0(6) . . ?
N5 O35 K3 87.1(5) . 2_564 ?
C39 N4 Fe3 116.1(5) . . ?
C36 N4 Fe3 103.9(5) . . ?
C36 N4 C39 109.7(7) . . ?
C36 N4 C37 109.3(7) . . ?
C37 N4 Fe3 104.8(5) . . ?
C37 N4 C39 112.6(7) . . ?
C31 N3 Fe4 116.8(5) . . ?
C31 N3 C34 108.0(7) . . ?
C34 N3 Fe4 102.9(5) . . ?
C32 N3 Fe4 105.4(5) . . ?
C32 N3 C31 112.6(7) . . ?
C32 N3 C34 110.7(6) . . ?
C16 N2 Fe2 116.7(5) . . ?
C13 N2 Fe2 103.0(5) . . ?
C13 N2 C16 108.6(7) . . ?
C14 N2 Fe2 105.5(6) . . ?
C14 N2 C16 112.3(7) . . ?
C14 N2 C13 110.2(7) . . ?
N3 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
N3 C31 C24 114.0(7) . . ?
H31A C31 H31B 107.6 . . ?
C24 C31 H31A 108.7 . . ?
C24 C31 H31B 108.7 . . ?
O12 C33 C32 116.7(8) . . ?
O12 C33 K6 64.9(5) . . ?
O13 C33 O12 124.9(9) 2_565 . ?
O13 C33 C32 118.4(8) 2_565 . ?
O13 C33 K6 67.0(5) 2_565 . ?
C32 C33 K6 150.5(6) . . ?
O17 C46 K2 62.1(4) . . ?
O17 C46 C45 118.6(8) . . ?
O18 C46 K2 60.0(5) . . ?
O18 C46 O17 121.6(8) . . ?
O18 C46 C45 119.9(8) . . ?
C45 C46 K2 172.6(6) . . ?
O23 C48 C47 111.6(7) . 3_653 ?
O23 C48 C49 107.2(7) . . ?
O23 C48 H48 75(10) . . ?
C47 C48 H48 99(10) 3_653 . ?
C49 C48 C47 106.1(7) . 3_653 ?
C49 C48 H48 152(10) . . ?
O8 C23 K2 58.8(4) . . ?
O8 C23 C22 117.7(7) . . ?
O9 C23 K2 65.4(5) . . ?
O9 C23 O8 122.0(8) . . ?
O9 C23 C22 120.3(8) . . ?
C22 C23 K2 162.9(6) . . ?
C28 C29 C30 116.4(8) . . ?
C28 C29 C24 120.1(9) . . ?
C24 C29 C30 123.5(8) . . ?
H8A C8 H8B 107.7 . . ?
C1 C8 H8A 108.9 . . ?
C1 C8 H8B 108.9 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C1 113.4(7) . . ?
K3 N5 K5B 115.5(3) 2_564 3_553 ?
O35 N5 K3 70.9(5) . 2_564 ?
O35 N5 O36 119.1(9) . . ?
O35 N5 K5A 166.6(6) . 3_553 ?
O35 N5 K5B 173.5(6) . 3_553 ?
O36 N5 K3 51.9(6) . 2_564 ?
O36 N5 K5A 49.3(6) . 3_553 ?
O36 N5 K5B 66.7(6) . 3_553 ?
O37 N5 K3 160.3(6) . 2_564 ?
O37 N5 O35 120.4(8) . . ?
O37 N5 O36 120.4(9) . . ?
O37 N5 K5A 71.8(6) . 3_553 ?
O37 N5 K5B 53.8(5) . 3_553 ?
K5A N5 K3 95.8(3) 3_553 2_564 ?
O4 C10 K1 124.5(6) 3_653 . ?
O4 C10 C9 114.2(7) 3_653 . ?
O4 C10 K4 79.5(5) 3_653 . ?
O3 C10 K1 47.3(4) . . ?
O3 C10 O4 125.3(9) . 3_653 ?
O3 C10 C9 120.4(8) . . ?
O3 C10 K4 62.9(5) . . ?
C9 C10 K1 98.6(5) . . ?
C9 C10 K4 135.3(5) . . ?
K4 C10 K1 107.7(3) . . ?
C44 C45 C46 116.0(9) . . ?
C40 C45 C46 125.3(9) . . ?
C40 C45 C44 118.7(9) . . ?
C17 C22 C23 121.7(8) . . ?
C17 C22 C21 120.7(8) . . ?
C21 C22 C23 117.6(8) . . ?
C22 C17 C16 122.8(8) . . ?
C22 C17 C18 118.0(8) . . ?
C18 C17 C16 119.1(8) . . ?
N4 C39 H39A 108.6 . . ?
N4 C39 H39B 108.6 . . ?
N4 C39 C40 114.6(7) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
O21 C47 C48 114.9(8) . 3_643 ?
O22 C47 O21 126.8(9) . . ?
O22 C47 C48 118.3(8) . 3_643 ?
O28 C53 C54 116.7(8) . . ?
O29 C53 O28 126.5(8) . . ?
O29 C53 C54 116.8(8) . . ?
C57 O33 K5A 99.3(7) . . ?
C57 O33 K5B 117.2(7) . . ?
C49 O24 K1 115.7(6) . . ?
K3 O36 K5B 151.9(4) 2_564 3_553 ?
N5 O36 K3 107.1(7) . 2_564 ?
N5 O36 K5A 109.8(7) . 3_553 ?
N5 O36 K5B 92.0(6) . 3_553 ?
K5A O36 K3 131.1(4) 3_553 2_564 ?
O5 C12 H12 110.1 . . ?
O5 C12 C11 109.0(7) . . ?
O5 C12 C13 108.8(7) . . ?
C11 C12 H12 110.1 . . ?
C11 C12 C13 108.9(7) . . ?
C13 C12 H12 110.1 . . ?
N5 O37 K5A 86.4(6) . 3_553 ?
N5 O37 K5B 106.0(6) . 3_553 ?
O1 C7 K2 57.2(4) . . ?
O1 C7 C6 118.3(8) . . ?
O2 C7 K2 67.6(5) . . ?
O2 C7 O1 122.0(9) . . ?
O2 C7 C6 119.6(9) . . ?
C6 C7 K2 160.4(7) . . ?
C7 O2 K2 90.8(6) . . ?
C7 O2 K4 146.4(7) . . ?
K4 O2 K2 88.7(2) . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 C35 110.7(7) . . ?
H36A C36 H36B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
N2 C16 C17 113.4(7) . . ?
N2 C16 H16A 108.9 . . ?
N2 C16 H16B 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 120.9(9) . . ?
C27 C28 H28 119.5 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.3(10) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 N4 110.8(7) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
O14 C35 C36 109.0(7) . . ?
O14 C35 H35 109.8 . . ?
O14 C35 C34 109.5(7) . . ?
C36 C35 H35 109.8 . . ?
C34 C35 C36 109.0(7) . . ?
C34 C35 H35 109.8 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(9) . . ?
C19 C18 H18 119.4 . . ?
K3 O25 H25 78(3) 2_564 . ?
C50 O25 K3 110.9(9) . 2_564 ?
C50 O25 K6 143.5(10) . 2_564 ?
C50 O25 H25 123(10) . . ?
K6 O25 K3 104.2(3) 2_564 2_564 ?
K6 O25 H25 74(10) 2_564 . ?
C53 C54 H54 108.7 . . ?
C53 C54 C55 110.8(8) . . ?
O30 C54 C53 111.5(8) . . ?
O30 C54 H54 108.7 . . ?
O30 C54 C55 108.5(9) . . ?
C55 C54 H54 108.7 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N1 C11 C12 111.6(7) . . ?
N1 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C6 C1 C8 121.4(8) . . ?
C2 C1 C8 119.6(8) . . ?
C2 C1 C6 119.0(9) . . ?
K3 O26 H26 152(10) 2_564 . ?
C51 O26 K3 116.3(9) . 2_564 ?
C51 O26 H26 84(10) . . ?
C8 N1 Fe1 117.7(5) . . ?
C11 N1 Fe1 103.3(5) . . ?
C11 N1 C8 108.8(7) . . ?
C9 N1 Fe1 105.5(5) 3_643 . ?
C9 N1 C8 110.8(7) 3_643 . ?
C9 N1 C11 110.5(7) 3_643 . ?
O15 C38 C37 116.5(8) . . ?
O16 C38 O15 124.3(9) . . ?
O16 C38 C37 119.2(9) . . ?
N2 C13 C12 112.7(7) . . ?
N2 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C26 C25 H25A 119.6 . . ?
C26 C25 C24 120.9(9) . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 C25 121.2(10) . . ?
C27 C26 H26A 119.4 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.7(9) . . ?
C20 C21 H21 119.7 . . ?
C15 O7 K5A 132.9(8) . . ?
C15 O7 K5B 133.8(8) . . ?
C15 O7 K6 88.8(7) . . ?
K5A O7 K6 78.1(4) . . ?
K5B O7 K6 103.0(4) . . ?
C48 C49 H49 108.9 . . ?
C48 C49 C50 113.2(11) . . ?
O24 C49 C48 107.4(7) . . ?
O24 C49 H49 108.9 . . ?
O24 C49 C50 109.5(9) . . ?
C50 C49 H49 108.9 . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C43 120.5(10) . . ?
C43 C44 H44 119.7 . . ?
C21 C20 H20A 120.1 . . ?
C21 C20 C19 119.8(9) . . ?
C19 C20 H20A 120.1 . . ?
C57 C56 H56 109.3 . . ?
C55 C56 H56 109.3 . . ?
C55 C56 C57 113.4(10) . . ?
O32 C56 H56 109.3 . . ?
O32 C56 C57 104.5(9) . . ?
O32 C56 C55 111.0(10) . . ?
O33 C57 C56 109.7(9) . . ?
O33 C57 C58 111.4(11) . . ?
O33 C57 K5A 55.6(6) . . ?
O33 C57 H57 111(10) . . ?
C56 C57 K5A 110.1(8) . . ?
C56 C57 H57 96(10) . . ?
C58 C57 C56 114.0(11) . . ?
C58 C57 K5A 135.6(8) . . ?
C58 C57 H57 113(10) . . ?
K5A C57 H57 56(10) . . ?
O6 C15 C14 116.1(9) . . ?
O6 C15 K6 62.8(6) . . ?
O7 C15 O6 123.2(11) . . ?
O7 C15 C14 120.8(10) . . ?
O7 C15 K6 69.0(7) . . ?
C14 C15 K6 148.9(7) . . ?
N1 C9 C10 110.3(7) 3_653 . ?
C58 O34 H34 109.5 . . ?
O10 C30 K2 60.7(4) . . ?
O10 C30 C29 120.0(7) . . ?
O11 C30 K2 60.9(5) . . ?
O11 C30 O10 120.9(8) . . ?
O11 C30 C29 119.1(8) . . ?
C29 C30 K2 171.4(6) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.1(9) . . ?
C4 C5 H5 119.5 . . ?
N3 C34 C35 110.4(7) . . ?
N3 C34 H34A 109.6 . . ?
N3 C34 H34B 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C1 C6 C7 122.3(8) . . ?
C5 C6 C7 118.8(8) . . ?
C5 C6 C1 118.9(9) . . ?
C54 O30 H30 109.5 . . ?
C45 C40 C39 122.7(8) . . ?
C45 C40 C41 119.7(9) . . ?
C41 C40 C39 117.4(9) . . ?
N3 C32 C33 109.8(8) . . ?
N3 C32 H32A 109.7 . . ?
N3 C32 H32B 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C54 C55 H55 104.1 . . ?
C56 C55 C54 114.1(9) . . ?
C56 C55 H55 104.1 . . ?
O31 C55 C54 113.3(10) . . ?
O31 C55 C56 115.4(10) . . ?
O31 C55 H55 104.1 . . ?
K3 C50 H50 80.7 2_564 . ?
O25 C50 K3 46.5(7) . 2_564 ?
O25 C50 C49 107.3(15) . . ?
O25 C50 H50 109.9 . . ?
O25 C50 C51 106.9(13) . . ?
C49 C50 K3 153.3(11) . 2_564 ?
C49 C50 H50 109.9 . . ?
C51 C50 K3 84.3(9) . 2_564 ?
C51 C50 C49 113.0(13) . . ?
C51 C50 H50 109.9 . . ?
C18 C19 C20 119.6(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
O26 C51 C50 101.3(13) . . ?
O26 C51 H51 110.2 . . ?
C50 C51 H51 110.2 . . ?
C52 C51 O26 109.7(13) . . ?
C52 C51 C50 114.9(19) . . ?
C52 C51 H51 110.2 . . ?
C38 O16 K5A 116.5(7) . 4_554 ?
C38 O16 K6 159.5(8) . 4_554 ?
K6 O16 K5A 78.0(3) 4_554 4_554 ?
C29 C24 C31 123.6(8) . . ?
C29 C24 C25 118.4(9) . . ?
C25 C24 C31 117.9(8) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(9) . . ?
C3 C2 H2 119.4 . . ?
C56 O32 H32 109.5 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(10) . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(10) . . ?
C4 C3 H3 120.1 . . ?
C57 C58 O34 107.7(10) . . ?
C57 C58 H58A 110.2 . . ?
C57 C58 H58B 110.2 . . ?
O34 C58 H58A 110.2 . . ?
O34 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(10) . . ?
C43 C42 H42 119.7 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0(10) . . ?
C42 C43 H43 120.0 . . ?
C55 O31 H31 90(2) . . ?
C55 O31 K5A 117.6(9) . . ?
C55 O31 K6 140.2(8) . . ?
K5A O31 H31 130(10) . . ?
K6 O31 H31 109(6) . . ?
K6 O31 K5A 77.5(4) . . ?
N2 C14 C15 110.5(8) . . ?
N2 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C28 C27 H27 120.8 . . ?
C26 C27 C28 118.4(10) . . ?
C26 C27 H27 120.8 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
O27 C52 C51 114.2(17) . . ?
O27 C52 H52A 108.7 . . ?
O27 C52 H52B 108.7 . . ?
K2 K4 K3 132.66(11) . 3_653 ?
O4 K4 K2 78.83(13) 3_653 . ?
O4 K4 K3 61.98(11) 3_653 3_653 ?
O18 K4 K2 45.14(15) . . ?
O18 K4 K3 134.66(18) . 3_653 ?
O18 K4 O4 76.5(2) . 3_653 ?
O18 K4 O3 67.7(2) . . ?
O18 K4 C10 63.1(2) . . ?
O18 K4 O38 113.3(3) . 3_653 ?
O18 K4 O39 91.8(3) . . ?
O18 K4 O46B 139.5(4) . . ?
O3 K4 K2 43.53(13) . . ?
O3 K4 K3 89.56(15) . 3_653 ?
O3 K4 O4 40.62(16) . 3_653 ?
O3 K4 C10 21.26(19) . . ?
C10 K4 K2 56.65(17) . . ?
C10 K4 K3 81.43(17) . 3_653 ?
C10 K4 O4 22.24(19) . 3_653 ?
O2 K4 K2 49.74(17) . . ?
O2 K4 K3 151.4(2) . 3_653 ?
O2 K4 O4 128.4(2) . 3_653 ?
O2 K4 O18 70.4(2) . . ?
O2 K4 O3 89.6(2) . . ?
O2 K4 C10 106.1(2) . . ?
O2 K4 O38 176.3(3) . 3_653 ?
O2 K4 O39 101.7(4) . . ?
O2 K4 O46B 86.6(5) . . ?
O38 K4 K2 132.4(2) 3_653 . ?
O38 K4 K3 25.1(2) 3_653 3_653 ?
O38 K4 O4 53.6(2) 3_653 3_653 ?
O38 K4 O3 91.5(3) 3_653 . ?
O38 K4 C10 75.8(3) 3_653 . ?
O39 K4 K2 131.2(3) . . ?
O39 K4 K3 92.2(3) . 3_653 ?
O39 K4 O4 118.1(3) . 3_653 ?
O39 K4 O3 152.0(3) . . ?
O39 K4 C10 132.1(4) . . ?
O39 K4 O38 78.9(4) . 3_653 ?
O39 K4 O46B 126.1(5) . . ?
O46B K4 K2 94.5(4) . . ?
O46B K4 K3 65.1(5) . 3_653 ?
O46B K4 O4 94.3(5) . 3_653 ?
O46B K4 O3 79.6(4) . . ?
O46B K4 C10 94.0(5) . . ?
O46B K4 O38 90.1(6) . 3_653 ?
K3 O38 K4 129.0(4) . 3_643 ?
O42 N6 K5B 96.5(11) . . ?
O42 N6 O43 119.6(15) . . ?
O42 N6 O44 120.8(17) . . ?
O43 N6 K5B 143.8(11) . . ?
O43 N6 O44 119.6(16) . . ?
O44 N6 K5B 24.2(9) . . ?
K3 K5A H57 66.0(17) 4_454 . ?
N5 K5A K3 42.35(16) 3_543 4_454 ?
N5 K5A C57 71.9(3) 3_543 . ?
N5 K5A K6 134.7(3) 3_543 . ?
N5 K5A H57 63(4) 3_543 . ?
O33 K5A K3 105.7(2) . 4_454 ?
O33 K5A N5 86.6(3) . 3_543 ?
O33 K5A O37 71.9(3) . 3_543 ?
O33 K5A C57 25.0(3) . . ?
O33 K5A O16 140.2(4) . 4_454 ?
O33 K5A O31 65.9(3) . . ?
O33 K5A K6 108.5(3) . . ?
O33 K5A H57 40.6(15) . . ?
O36 K5A K3 24.8(2) 3_543 4_454 ?
O36 K5A N5 20.8(2) 3_543 3_543 ?
O36 K5A O33 103.2(3) 3_543 . ?
O36 K5A O37 42.5(2) 3_543 3_543 ?
O36 K5A C57 83.7(3) 3_543 . ?
O36 K5A O16 72.1(3) 3_543 4_454 ?
O36 K5A O31 103.8(4) 3_543 . ?
O36 K5A O44 84.2(5) 3_543 . ?
O36 K5A K6 116.0(3) 3_543 . ?
O36 K5A H57 71(3) 3_543 . ?
O37 K5A K3 63.59(17) 3_543 4_454 ?
O37 K5A N5 21.84(19) 3_543 3_543 ?
O37 K5A C57 64.8(3) 3_543 . ?
O37 K5A K6 154.1(3) 3_543 . ?
O37 K5A H57 62(4) 3_543 . ?
O7 K5A K3 147.9(4) . 4_454 ?
O7 K5A N5 169.2(4) . 3_543 ?
O7 K5A O33 91.1(3) . . ?
O7 K5A O36 165.5(4) . 3_543 ?
O7 K5A O37 148.5(4) . 3_543 ?
O7 K5A C57 109.4(3) . . ?
O7 K5A O16 95.6(4) . 4_454 ?
O7 K5A O31 80.0(4) . . ?
O7 K5A O44 87.6(5) . . ?
O7 K5A K6 56.0(3) . . ?
O7 K5A H57 121(3) . . ?
C57 K5A K3 81.4(3) . 4_454 ?
C57 K5A K6 104.1(3) . . ?
C57 K5A H57 15.6(15) . . ?
O16 K5A K3 54.2(2) 4_454 4_454 ?
O16 K5A N5 92.9(3) 4_454 3_543 ?
O16 K5A O37 114.6(3) 4_454 3_543 ?
O16 K5A C57 118.8(4) 4_454 . ?
O16 K5A O31 76.8(3) 4_454 . ?
O16 K5A K6 48.2(2) 4_454 . ?
O16 K5A H57 105(2) 4_454 . ?
O31 K5A K3 82.4(3) . 4_454 ?
O31 K5A N5 108.6(3) . 3_543 ?
O31 K5A O37 114.4(3) . 3_543 ?
O31 K5A C57 55.5(3) . . ?
O31 K5A K6 48.7(3) . . ?
O31 K5A H57 54(4) . . ?
O44 K5A K3 99.6(4) . 4_454 ?
O44 K5A N5 86.3(5) . 3_543 ?
O44 K5A O33 133.0(5) . . ?
O44 K5A O37 85.4(5) . 3_543 ?
O44 K5A C57 146.5(6) . . ?
O44 K5A O16 86.6(4) . 4_454 ?
O44 K5A O31 158.0(6) . . ?
O44 K5A K6 109.4(5) . . ?
O44 K5A H57 147(4) . . ?
K6 K5A K3 92.4(2) . 4_454 ?
K6 K5A H57 101(4) . . ?
N5 K5B N6 93.9(3) 3_543 . ?
N5 K5B K6 105.1(3) 3_543 . ?
O33 K5B N5 86.8(3) . 3_543 ?
O33 K5B O36 95.3(4) . 3_543 ?
O33 K5B O37 78.6(3) . 3_543 ?
O33 K5B O7 92.4(3) . . ?
O33 K5B N6 171.1(5) . . ?
O33 K5B K6 89.3(3) . . ?
O33 K5B O52 62.5(5) . . ?
O33 K5B N7 79.6(6) . . ?
O33 K5B O51 98.5(8) . . ?
O36 K5B N5 21.35(19) 3_543 3_543 ?
O36 K5B N6 88.4(3) 3_543 . ?
O36 K5B K6 85.7(3) 3_543 . ?
O36 K5B O52 143.9(5) 3_543 . ?
O36 K5B N7 141.2(6) 3_543 . ?
O37 K5B N5 20.2(2) 3_543 3_543 ?
O37 K5B O36 41.5(2) 3_543 3_543 ?
O37 K5B N6 99.1(3) 3_543 . ?
O37 K5B K6 122.9(3) 3_543 . ?
O37 K5B O52 103.5(5) 3_543 . ?
O37 K5B N7 100.3(6) 3_543 . ?
O7 K5B N5 145.9(4) . 3_543 ?
O7 K5B O36 125.8(4) . 3_543 ?
O7 K5B O37 162.2(5) . 3_543 ?
O7 K5B N6 92.0(3) . . ?
O7 K5B K6 40.8(3) . . ?
O7 K5B O52 85.5(5) . . ?
O7 K5B N7 93.0(6) . . ?
O7 K5B O51 102.9(8) . . ?
N6 K5B K6 99.1(3) . . ?
O44 K5B N5 88.0(5) . 3_543 ?
O44 K5B O33 174.5(6) . . ?
O44 K5B O36 79.2(5) . 3_543 ?
O44 K5B O37 97.0(6) . 3_543 ?
O44 K5B O7 90.9(6) . . ?
O44 K5B N6 12.2(4) . . ?
O44 K5B K6 90.4(5) . . ?
O44 K5B O52 122.2(7) . . ?
O44 K5B N7 104.6(7) . . ?
O44 K5B O51 85.0(8) . . ?
O52 K5B N5 123.3(5) . 3_543 ?
O52 K5B N6 110.1(6) . . ?
O52 K5B K6 119.7(5) . . ?
O52 K5B N7 19.1(6) . . ?
N7 K5B N5 120.2(6) . 3_543 ?
N7 K5B N6 92.4(6) . . ?
N7 K5B K6 132.3(6) . . ?
O51 K5B N5 111.0(7) . 3_543 ?
O51 K5B O36 128.6(7) . 3_543 ?
O51 K5B O37 93.8(7) . 3_543 ?
O51 K5B N6 72.9(7) . . ?
O51 K5B K6 143.4(7) . . ?
O51 K5B O52 40.8(8) . . ?
O51 K5B N7 21.7(8) . . ?
N6 O44 K5A 167.5(13) . . ?
N6 O44 K5B 143.6(13) . . ?
O12 K6 K3 42.53(14) . . ?
O12 K6 O13 41.04(18) . 2_565 ?
O12 K6 C33 21.5(2) . . ?
O12 K6 C15 107.3(3) . . ?
O12 K6 K5A 154.2(3) . . ?
O6 K6 K3 82.4(2) . . ?
O6 K6 O12 85.6(2) . . ?
O6 K6 O13 125.8(3) . 2_565 ?
O6 K6 C33 105.0(3) . . ?
O6 K6 O7 43.8(2) . . ?
O6 K6 C15 23.3(2) . . ?
O6 K6 K5A 86.2(2) . . ?
O6 K6 O48 139.9(4) . . ?
O13 K6 K3 64.98(16) 2_565 . ?
O13 K6 C33 20.82(19) 2_565 . ?
O13 K6 C15 144.7(3) 2_565 . ?
O13 K6 K5A 135.6(3) 2_565 . ?
C33 K6 K3 56.34(18) . . ?
C33 K6 K5A 144.8(3) . . ?
O25 K6 K3 37.98(19) 2_565 . ?
O25 K6 O12 64.5(2) 2_565 . ?
O25 K6 O6 117.2(3) 2_565 . ?
O25 K6 O13 56.9(2) 2_565 2_565 ?
O25 K6 C33 63.7(3) 2_565 . ?
O25 K6 O7 133.9(4) 2_565 . ?
O25 K6 C15 134.3(4) 2_565 . ?
O25 K6 O16 90.2(3) 2_565 4_454 ?
O25 K6 O31 149.2(5) 2_565 . ?
O25 K6 K5A 140.1(3) 2_565 . ?
O25 K6 O48 96.6(4) 2_565 . ?
O7 K6 K3 116.3(3) . . ?
O7 K6 O12 129.2(3) . . ?
O7 K6 O13 165.5(3) . 2_565 ?
O7 K6 C33 146.6(3) . . ?
O7 K6 C15 22.2(2) . . ?
O7 K6 K5A 45.9(2) . . ?
O7 K6 O48 123.3(5) . . ?
C15 K6 K3 104.0(3) . . ?
C15 K6 C33 124.5(3) . . ?
C15 K6 K5A 63.0(2) . . ?
O16 K6 K3 127.3(3) 4_454 . ?
O16 K6 O12 139.0(3) 4_454 . ?
O16 K6 O6 135.4(3) 4_454 . ?
O16 K6 O13 98.4(3) 4_454 2_565 ?
O16 K6 C33 119.0(3) 4_454 . ?
O16 K6 O7 91.7(3) 4_454 . ?
O16 K6 C15 113.2(3) 4_454 . ?
O16 K6 O31 84.1(3) 4_454 . ?
O16 K6 K5A 53.8(2) 4_454 . ?
O16 K6 O48 59.2(5) 4_454 . ?
O31 K6 K3 142.8(3) . . ?
O31 K6 O12 101.3(3) . . ?
O31 K6 O6 87.0(3) . . ?
O31 K6 O13 94.0(4) . 2_565 ?
O31 K6 C33 92.9(4) . . ?
O31 K6 O7 76.7(4) . . ?
O31 K6 C15 74.9(4) . . ?
O31 K6 K5A 53.8(3) . . ?
O31 K6 O48 54.6(5) . . ?
K5A K6 K3 158.6(3) . . ?
O48 K6 K3 120.0(5) . . ?
O48 K6 O12 90.7(5) . . ?
O48 K6 O13 55.7(5) . 2_565 ?
O48 K6 C33 70.0(5) . . ?
O48 K6 C15 129.0(5) . . ?
O48 K6 K5A 80.0(5) . . ?
C52 O27 H27A 109.5 . . ?
N7 O52 K5B 81(2) . . ?
O50 N7 K5B 156(2) . . ?
O52 N7 K5B 80(2) . . ?
O52 N7 O50 122(3) . . ?
O52 N7 O51 132(4) . . ?
O51 N7 K5B 52.3(19) . . ?
O51 N7 O50 104(3) . . ?
N7 O51 K5B 106(2) . . ?

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
Fe3 O17 C46 K2 127.9(7) . . . . ?
Fe3 O17 C46 O18 136.8(7) . . . . ?
Fe3 O17 C46 C45 -43.7(11) . . . . ?
Fe3 O21 C47 O22 24.8(13) . . . . ?
Fe3 O21 C47 C48 -156.4(6) . . . 3_643 ?
Fe3 O14 C35 C36 -39.3(8) . . . . ?
Fe3 O14 C35 C34 -158.3(5) . . . . ?
Fe3 O15 C38 C37 16.1(11) . . . . ?
Fe3 O15 C38 O16 -162.7(9) . . . . ?
Fe3 N4 C39 C40 -57.6(9) . . . . ?
Fe3 N4 C36 C35 -38.0(7) . . . . ?
Fe3 N4 C37 C38 -34.2(9) . . . . ?
Fe4 O28 C53 O29 -5.9(13) . . . . ?
Fe4 O28 C53 C54 174.1(6) . . . . ?
Fe4 O12 C33 O13 160.7(7) . . . 2_565 ?
Fe4 O12 C33 C32 -17.8(10) . . . . ?
Fe4 O12 C33 K6 129.3(5) . . . . ?
Fe4 O10 C30 K2 -127.5(7) . . . . ?
Fe4 O10 C30 O11 -136.9(7) . . . . ?
Fe4 O10 C30 C29 42.7(11) . . . . ?
Fe4 O14 C35 C36 161.1(5) . . . . ?
Fe4 O14 C35 C34 42.1(7) . . . . ?
Fe4 N3 C31 C24 59.0(9) . . . . ?
Fe4 N3 C34 C35 37.8(7) . . . . ?
Fe4 N3 C32 C33 33.1(8) . . . . ?
Fe2 O8 C23 K2 138.5(8) . . . . ?
Fe2 O8 C23 O9 156.5(6) . . . . ?
Fe2 O8 C23 C22 -22.1(12) . . . . ?
Fe2 O5 C12 C11 -157.3(6) . . . . ?
Fe2 O5 C12 C13 -38.7(8) . . . . ?
Fe2 O29 C53 O28 9.6(14) . . . . ?
Fe2 O29 C53 C54 -170.5(6) . . . . ?
Fe2 O6 C15 O7 -170.1(9) . . . . ?
Fe2 O6 C15 C14 10.2(12) . . . . ?
Fe2 O6 C15 K6 -135.0(6) . . . . ?
Fe2 N2 C16 C17 -56.8(9) . . . . ?
Fe2 N2 C13 C12 -36.1(8) . . . . ?
Fe2 N2 C14 C15 -36.7(9) . . . . ?
Fe1 O5 C12 C11 40.6(8) . . . . ?
Fe1 O5 C12 C13 159.1(5) . . . . ?
Fe1 O1 C7 K2 -144.9(9) . . . . ?
Fe1 O1 C7 O2 -165.4(7) . . . . ?
Fe1 O1 C7 C6 12.9(14) . . . . ?
Fe1 O22 C47 O21 -14.1(14) . . . . ?
Fe1 O22 C47 C48 167.2(6) . . . 3_643 ?
K1 O9 C23 K2 -95.3(8) . . . . ?
K1 O9 C23 O8 -112.2(10) . . . . ?
K1 O9 C23 C22 66.4(12) . . . . ?
K1 O11 C30 K2 139(3) . . . . ?
K1 O11 C30 O10 149(2) . . . . ?
K1 O11 C30 C29 -31(3) . . . . ?
K1 O23 C48 C47 -86.1(7) . . . 3_653 ?
K1 O23 C48 C49 29.5(8) . . . . ?
K1 O3 C10 O4 -107.0(9) . . . 3_653 ?
K1 O3 C10 C9 72.1(9) . . . . ?
K1 O3 C10 K4 -159.2(5) . . . . ?
K1 O35 N5 K3 149.8(8) . . . 2_564 ?
K1 O35 N5 O36 169.8(7) . . . . ?
K1 O35 N5 O37 -12.5(13) . . . . ?
K1 O35 N5 K5A 142(2) . . . 3_553 ?
K1 C10 C9 N1 -147.5(5) . . . 3_653 ?
K1 O24 C49 C48 66.9(8) . . . . ?
K1 O24 C49 C50 -56.4(11) . . . . ?
K2 O8 C23 O9 17.9(9) . . . . ?
K2 O8 C23 C22 -160.7(6) . . . . ?
K2 O10 C30 O11 -9.5(9) . . . . ?
K2 O10 C30 C29 170.1(7) . . . . ?
K2 O17 C46 O18 8.9(8) . . . . ?
K2 O17 C46 C45 -171.6(7) . . . . ?
K2 O1 C7 O2 -20.5(11) . . . . ?
K2 O1 C7 C6 157.8(7) . . . . ?
K2 O9 C23 O8 -16.8(8) . . . . ?
K2 O9 C23 C22 161.7(7) . . . . ?
K2 O18 C46 O17 -9.1(9) . . . . ?
K2 O18 C46 C45 171.4(7) . . . . ?
K2 O11 C30 O10 9.4(9) . . . . ?
K2 O11 C30 C29 -170.2(6) . . . . ?
K2 O3 C10 K1 -108.3(6) . . . . ?
K2 O3 C10 O4 144.7(7) . . . 3_653 ?
K2 O3 C10 C9 -36.1(10) . . . . ?
K2 O3 C10 K4 92.5(5) . . . . ?
K2 C23 C22 C17 -120.4(18) . . . . ?
K2 C23 C22 C21 59(2) . . . . ?
K2 C7 O2 K4 88.8(11) . . . . ?
K2 C7 C6 C1 121.1(17) . . . . ?
K2 C7 C6 C5 -59(2) . . . . ?
K3 Fe3 O19 Fe1 -134.8(5) . . . . ?
K3 O12 C33 O13 -61.5(11) . . . 2_565 ?
K3 O12 C33 C32 119.9(7) . . . . ?
K3 O12 C33 K6 -92.9(4) . . . . ?
K3 O15 C38 C37 -123.8(8) . . . . ?
K3 O15 C38 O16 57.4(13) . . . . ?
K3 O35 N5 O36 20.1(9) 2_564 . . . ?
K3 O35 N5 O37 -162.2(8) 2_564 . . . ?
K3 O35 N5 K5A -8(3) 2_564 . . 3_553 ?
K3 N5 O36 K5A -147.4(8) 2_564 . . 3_553 ?
K3 N5 O36 K5B -159.1(6) 2_564 . . 3_553 ?
K3 N5 O37 K5A 53(2) 2_564 . . 3_553 ?
K3 N5 O37 K5B 63(2) 2_564 . . 3_553 ?
K3 O25 C50 C49 174.1(8) 2_564 . . . ?
K3 O25 C50 C51 -64.5(16) 2_564 . . . ?
K3 O26 C51 C50 -45.8(17) 2_564 . . . ?
K3 O26 C51 C52 76.0(14) 2_564 . . . ?
K3 C50 C51 O26 30.7(11) 2_564 . . . ?
K3 C50 C51 C52 -87.4(13) 2_564 . . . ?
O28 Fe4 O20 Fe2 15.6(5) . . . . ?
O28 C53 C54 O30 -9.8(12) . . . . ?
O28 C53 C54 C55 -130.7(9) . . . . ?
O12 Fe4 O20 Fe2 99.4(5) . . . . ?
O12 C33 C32 N3 -13.2(12) . . . . ?
O8 Fe2 O20 Fe4 77.6(5) . . . . ?
O8 C23 C22 C17 -46.7(12) . . . . ?
O8 C23 C22 C21 132.7(8) . . . . ?
O10 Fe4 O20 Fe2 -75.3(5) . . . . ?
O17 Fe3 O19 Fe1 75.8(5) . . . . ?
O17 C46 C45 C44 150.8(8) . . . . ?
O17 C46 C45 C40 -28.7(12) . . . . ?
O5 Fe2 O20 Fe4 167.9(5) . . . . ?
O5 Fe1 O19 Fe3 -162.6(5) . . . . ?
O5 C12 C11 N1 -53.7(10) . . . . ?
O5 C12 C13 N2 51.3(10) . . . . ?
O21 Fe3 O19 Fe1 -14.7(5) . . . . ?
O1 Fe1 O19 Fe3 -73.2(5) . . . . ?
O1 C7 O2 K2 18.6(10) . . . . ?
O1 C7 O2 K4 107.4(12) . . . . ?
O1 C7 C6 C1 49.7(13) . . . . ?
O1 C7 C6 C5 -130.4(10) . . . . ?
O4 Fe1 O19 Fe3 104.2(5) . . . . ?
O4 C10 C9 N1 -13.3(10) 3_653 . . 3_653 ?
O9 C23 C22 C17 134.7(9) . . . . ?
O9 C23 C22 C21 -46.0(11) . . . . ?
O14 Fe3 O19 Fe1 166.3(5) . . . . ?
O14 Fe4 O20 Fe2 -166.4(5) . . . . ?
O14 C35 C34 N3 -55.1(9) . . . . ?
O18 C46 C45 C44 -29.7(12) . . . . ?
O18 C46 C45 C40 150.8(9) . . . . ?
O29 Fe2 O20 Fe4 -14.0(5) . . . . ?
O29 C53 C54 O30 170.2(8) . . . . ?
O29 C53 C54 C55 49.3(12) . . . . ?
O23 C48 C49 O24 -60.5(9) . . . . ?
O23 C48 C49 C50 60.5(11) . . . . ?
O15 Fe3 O19 Fe1 -99.5(5) . . . . ?
O15 C38 O16 K5A -107.3(10) . . . 4_554 ?
O15 C38 O16 K6 120(2) . . . 4_554 ?
O6 Fe2 O20 Fe4 -98.8(5) . . . . ?
O6 C15 C14 N2 20.5(13) . . . . ?
O13 C33 C32 N3 168.1(8) 2_565 . . . ?
O3 C10 C9 N1 167.5(8) . . . 3_653 ?
O22 Fe1 O19 Fe3 19.8(5) . . . . ?
O35 N5 O36 K3 -24.3(10) . . . 2_564 ?
O35 N5 O36 K5A -171.8(7) . . . 3_553 ?
O35 N5 O36 K5B 176.6(7) . . . 3_553 ?
O35 N5 O37 K5A 174.0(8) . . . 3_553 ?
O35 N5 O37 K5B -176.4(7) . . . 3_553 ?
N4 Fe3 O19 Fe1 -138.2(13) . . . . ?
N4 C39 C40 C45 83.4(10) . . . . ?
N4 C39 C40 C41 -101.8(10) . . . . ?
N4 C36 C35 O14 52.7(9) . . . . ?
N4 C36 C35 C34 172.1(7) . . . . ?
N4 C37 C38 O15 14.9(12) . . . . ?
N4 C37 C38 O16 -166.2(9) . . . . ?
N3 C31 C24 C29 -83.7(11) . . . . ?
N3 C31 C24 C25 101.2(10) . . . . ?
N2 Fe2 O20 Fe4 -135.5(13) . . . . ?
C31 N3 C34 C35 -86.3(8) . . . . ?
C31 N3 C32 C33 161.5(7) . . . . ?
C46 C45 C44 C43 -178.5(9) . . . . ?
C46 C45 C40 C39 -5.1(13) . . . . ?
C46 C45 C40 C41 -179.7(8) . . . . ?
C48 C49 C50 K3 -157.2(19) . . . 2_564 ?
C48 C49 C50 O25 -166.8(10) . . . . ?
C48 C49 C50 C51 75.6(18) . . . . ?
C23 C22 C17 C16 0.4(13) . . . . ?
C23 C22 C17 C18 -179.8(8) . . . . ?
C23 C22 C21 C20 -178.5(8) . . . . ?
C29 C28 C27 C26 0.5(17) . . . . ?
C8 C1 C6 C7 2.0(14) . . . . ?
C8 C1 C6 C5 -177.9(9) . . . . ?
C8 C1 C2 C3 -179.8(9) . . . . ?
C45 C44 C43 C42 -0.1(16) . . . . ?
C22 C17 C16 N2 83.6(10) . . . . ?
C22 C17 C18 C19 -0.7(13) . . . . ?
C22 C21 C20 C19 -2.6(14) . . . . ?
C17 C22 C21 C20 0.9(13) . . . . ?
C17 C18 C19 C20 -0.9(14) . . . . ?
C39 N4 C36 C35 86.7(8) . . . . ?
C39 N4 C37 C38 -161.2(8) . . . . ?
C47 C48 C49 O24 58.8(9) 3_653 . . . ?
C47 C48 C49 C50 179.8(9) 3_653 . . . ?
C53 C54 C55 C56 -163.7(9) . . . . ?
C53 C54 C55 O31 61.5(13) . . . . ?
O33 C57 C58 O34 -47.4(13) . . . . ?
O24 C49 C50 K3 -37(3) . . . 2_564 ?
O24 C49 C50 O25 -46.9(14) . . . . ?
O24 C49 C50 C51 -164.5(14) . . . . ?
O36 N5 O37 K5A -8.4(9) . . . 3_553 ?
O36 N5 O37 K5B 1.3(11) . . . 3_553 ?
C12 C11 N1 Fe1 37.5(8) . . . . ?
C12 C11 N1 C8 -88.2(8) . . . . ?
C12 C11 N1 C9 149.9(7) . . . 3_643 ?
O37 N5 O36 K3 158.0(7) . . . 2_564 ?
O37 N5 O36 K5A 10.5(11) . . . 3_553 ?
O37 N5 O36 K5B -1.1(9) . . . 3_553 ?
O2 C7 C6 C1 -132.0(10) . . . . ?
O2 C7 C6 C5 47.9(14) . . . . ?
C36 N4 C39 C40 -174.9(7) . . . . ?
C36 N4 C37 C38 76.7(9) . . . . ?
C36 C35 C34 N3 -174.1(7) . . . . ?
C16 N2 C13 C12 88.2(9) . . . . ?
C16 N2 C14 C15 -164.9(8) . . . . ?
C16 C17 C18 C19 179.0(8) . . . . ?
C28 C29 C30 O10 -150.8(8) . . . . ?
C28 C29 C30 O11 28.8(12) . . . . ?
C28 C29 C24 C31 -174.7(8) . . . . ?
C28 C29 C24 C25 0.4(13) . . . . ?
C41 C42 C43 C44 -2.6(18) . . . . ?
C37 N4 C39 C40 63.1(10) . . . . ?
C37 N4 C36 C35 -149.4(7) . . . . ?
C37 C38 O16 K5A 73.9(11) . . . 4_554 ?
C37 C38 O16 K6 -58(3) . . . 4_554 ?
C18 C17 C16 N2 -96.2(9) . . . . ?
O25 C50 C51 O26 71.9(18) . . . . ?
O25 C50 C51 C52 -46.2(19) . . . . ?
C54 C55 O31 K5A -160.6(7) . . . . ?
C54 C55 O31 K6 -56.3(19) . . . . ?
C11 C12 C13 N2 169.9(8) . . . . ?
C1 C8 N1 Fe1 54.5(9) . . . . ?
C1 C8 N1 C11 171.4(7) . . . . ?
C1 C8 N1 C9 -66.9(9) . . . 3_643 ?
C1 C2 C3 C4 -1.5(17) . . . . ?
O26 C51 C52 O27 67.7(17) . . . . ?
N1 Fe1 O19 Fe3 128.6(13) . . . . ?
N1 C8 C1 C6 -84.3(10) . . . . ?
N1 C8 C1 C2 97.6(10) . . . . ?
C13 N2 C16 C17 -172.6(7) . . . . ?
C13 N2 C14 C15 73.9(10) . . . . ?
C13 C12 C11 N1 -172.2(7) . . . . ?
C25 C26 C27 C28 2.2(18) . . . . ?
C26 C25 C24 C31 177.7(10) . . . . ?
C26 C25 C24 C29 2.3(15) . . . . ?
C21 C22 C17 C16 -179.0(8) . . . . ?
C21 C22 C17 C18 0.8(13) . . . . ?
C21 C20 C19 C18 2.6(14) . . . . ?
O7 C15 C14 N2 -159.3(10) . . . . ?
C49 C50 C51 O26 -170.3(14) . . . . ?
C49 C50 C51 C52 71.6(19) . . . . ?
C44 C45 C40 C39 175.5(8) . . . . ?
C44 C45 C40 C41 0.9(13) . . . . ?
C56 C57 C58 O34 77.4(13) . . . . ?
C56 C55 O31 K5A 65.2(13) . . . . ?
C56 C55 O31 K6 169.5(10) . . . . ?
C57 C56 C55 C54 172.7(10) . . . . ?
C57 C56 C55 O31 -53.4(15) . . . . ?
C30 C29 C28 C27 177.4(9) . . . . ?
C30 C29 C24 C31 6.2(14) . . . . ?
C30 C29 C24 C25 -178.8(8) . . . . ?
C5 C4 C3 C2 -1.4(18) . . . . ?
C34 N3 C31 C24 174.3(7) . . . . ?
C34 N3 C32 C33 -77.5(9) . . . . ?
C6 C7 O2 K2 -159.7(8) . . . . ?
C6 C7 O2 K4 -70.8(15) . . . . ?
C6 C1 C2 C3 2.0(15) . . . . ?
C6 C5 C4 C3 3.6(17) . . . . ?
O30 C54 C55 C56 73.6(12) . . . . ?
O30 C54 C55 O31 -61.2(13) . . . . ?
C40 C45 C44 C43 1.0(13) . . . . ?
C40 C41 C42 C43 4.4(18) . . . . ?
C32 N3 C31 C24 -63.2(10) . . . . ?
C32 N3 C34 C35 150.0(7) . . . . ?
C55 C56 C57 O33 -41.6(14) . . . . ?
C55 C56 C57 C58 -167.3(10) . . . . ?
C55 C56 C57 K5A 17.9(12) . . . . ?
C50 C51 C52 O27 -179.0(12) . . . . ?
C24 C29 C28 C27 -1.8(15) . . . . ?
C24 C29 C30 O10 28.3(12) . . . . ?
C24 C29 C30 O11 -152.1(9) . . . . ?
C24 C25 C26 C27 -3.6(18) . . . . ?
C2 C1 C6 C7 -179.9(9) . . . . ?
C2 C1 C6 C5 0.2(14) . . . . ?
O32 C56 C57 O33 -162.6(10) . . . . ?
O32 C56 C57 C58 71.7(13) . . . . ?
O32 C56 C57 K5A -103.1(9) . . . . ?
O32 C56 C55 C54 -70.0(13) . . . . ?
O32 C56 C55 O31 63.8(15) . . . . ?
C4 C5 C6 C7 177.1(10) . . . . ?
C4 C5 C6 C1 -3.0(15) . . . . ?
C42 C41 C40 C45 -3.5(15) . . . . ?
C42 C41 C40 C39 -178.4(9) . . . . ?
C14 N2 C16 C17 65.2(9) . . . . ?
C14 N2 C13 C12 -148.3(8) . . . . ?
K4 O18 C46 K2 -131(2) . . . . ?
K4 O18 C46 O17 -140.3(19) . . . . ?
K4 O18 C46 C45 40(3) . . . . ?
K4 O3 C10 K1 159.2(5) . . . . ?
K4 O3 C10 O4 52.2(9) . . . 3_653 ?
K4 O3 C10 C9 -128.7(7) . . . . ?
K4 C10 C9 N1 86.5(9) . . . 3_653 ?
K5A N5 O36 K3 147.4(8) 3_553 . . 2_564 ?
K5A O33 C57 C56 101.4(9) . . . . ?
K5A O33 C57 C58 -131.4(9) . . . . ?
K5A O7 C15 O6 105.7(12) . . . . ?
K5A O7 C15 C14 -74.5(15) . . . . ?
K5A O7 C15 K6 72.5(9) . . . . ?
K5A C57 C58 O34 -109.6(12) . . . . ?
K5B N5 O36 K3 159.1(6) 3_553 . . 2_564 ?
K5B O33 C57 C56 118.7(9) . . . . ?
K5B O33 C57 C58 -114.1(9) . . . . ?
K5B O7 C15 O6 140.2(10) . . . . ?
K5B O7 C15 C14 -40.0(17) . . . . ?
K5B O7 C15 K6 107.0(11) . . . . ?
K5B O52 N7 O50 171(3) . . . . ?
K5B O52 N7 O51 5(4) . . . . ?
O42 N6 O44 K5A -26(8) . . . . ?
O42 N6 O44 K5B 1(4) . . . . ?
O43 N6 O44 K5A 157(6) . . . . ?
O43 N6 O44 K5B -177.1(19) . . . . ?
K6 O12 C33 O13 31.4(10) . . . 2_565 ?
K6 O12 C33 C32 -147.2(7) . . . . ?
K6 O6 C15 O7 -35.1(12) . . . . ?
K6 O6 C15 C14 145.1(8) . . . . ?
K6 C33 C32 N3 -98.9(13) . . . . ?
K6 O25 C50 K3 163.5(15) 2_564 . . 2_564 ?
K6 O25 C50 C49 -22.4(19) 2_564 . . . ?
K6 O25 C50 C51 99.0(17) 2_564 . . . ?
K6 O7 C15 O6 33.2(11) . . . . ?
K6 O7 C15 C14 -147.0(10) . . . . ?
K6 C15 C14 N2 100.4(13) . . . . ?
O50 N7 O51 K5B -173.8(19) . . . . ?
O52 N7 O51 K5B -6(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'glass fiber'
_olex2_submission_special_instructions 'No special instructions were received'
