# Electronic Supplementary Material (ESI) for ChemComm.
# 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_007b-18084
_database_code_depnum_ccdc_archive 'CCDC 1866500'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H82 Fe2 N6, C20 H38 K O8, 2(C4 H8 O)'
_chemical_formula_sum            'C86 H136 Fe2 K N6 O10'
_chemical_formula_weight         1564.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.1435(5)
_cell_length_b                   13.7367(6)
_cell_length_c                   14.6446(7)
_cell_angle_alpha                66.914(4)
_cell_angle_beta                 88.232(3)
_cell_angle_gamma                68.744(4)
_cell_volume                     2247.66(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    32099
_cell_measurement_theta_min      3.2840
_cell_measurement_theta_max      66.4120

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             845
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.439
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            78976
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.309
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_full        66.589
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7822
_reflns_number_gt                6944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were first found in the difference map, then generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+2.8618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7822
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_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 0.48738(4) 0.44650(4) 0.86914(3) 0.02908(15) Uani 1 1 d . . . . .
N1 N 0.4966(2) 0.4837(3) 0.9686(2) 0.0428(7) Uani 1 1 d . . . . .
N11 N 0.5990(2) 0.3784(2) 0.79904(18) 0.0272(5) Uani 1 1 d . . . . .
N21 N 0.3586(2) 0.4941(2) 0.77686(18) 0.0268(5) Uani 1 1 d . . . . .
C11 C 0.6671(3) 0.3397(3) 0.6528(2) 0.0367(7) Uani 1 1 d . . . . .
H11A H 0.7262 0.3667 0.6547 0.055 Uiso 1 1 calc R U . . .
H11B H 0.6387 0.3640 0.5831 0.055 Uiso 1 1 calc R U . . .
H11C H 0.6959 0.2560 0.6865 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5753(3) 0.3897(2) 0.7055(2) 0.0278(6) Uani 1 1 d . . . . .
C31 C 0.4683(3) 0.4446(3) 0.6543(2) 0.0292(6) Uani 1 1 d . . . . .
H31 H 0.4634 0.4531 0.5868 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3667(3) 0.4891(3) 0.6871(2) 0.0292(6) Uani 1 1 d . . . . .
C51 C 0.2632(3) 0.5297(3) 0.6178(2) 0.0403(8) Uani 1 1 d . . . . .
H51A H 0.2210 0.4819 0.6492 0.060 Uiso 1 1 calc R U . . .
H51B H 0.2829 0.5239 0.5545 0.060 Uiso 1 1 calc R U . . .
H51C H 0.2184 0.6095 0.6048 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7074(2) 0.3065(3) 0.8527(2) 0.0290(6) Uani 1 1 d . . . . .
C22 C 0.7373(3) 0.1866(3) 0.8981(2) 0.0333(7) Uani 1 1 d . . . . .
C32 C 0.8395(3) 0.1185(3) 0.9571(3) 0.0436(9) Uani 1 1 d . . . . .
H32 H 0.8599 0.0379 0.9889 0.052 Uiso 1 1 calc R U . . .
C42 C 0.9112(3) 0.1656(3) 0.9703(3) 0.0463(9) Uani 1 1 d . . . . .
H42 H 0.9804 0.1178 1.0105 0.056 Uiso 1 1 calc R U . . .
C52 C 0.8821(3) 0.2825(3) 0.9247(3) 0.0425(8) Uani 1 1 d . . . . .
H52 H 0.9323 0.3144 0.9335 0.051 Uiso 1 1 calc R U . . .
C62 C 0.7803(3) 0.3555(3) 0.8657(2) 0.0328(7) Uani 1 1 d . . . . .
C72 C 0.6587(3) 0.1316(3) 0.8891(3) 0.0403(8) Uani 1 1 d . . . . .
H72 H 0.5970 0.1906 0.8351 0.048 Uiso 1 1 calc R U . . .
C82 C 0.7140(4) 0.0298(3) 0.8604(3) 0.0550(10) Uani 1 1 d . . . . .
H82A H 0.7470 0.0546 0.7987 0.082 Uiso 1 1 calc R U . . .
H82B H 0.6588 0.0016 0.8497 0.082 Uiso 1 1 calc R U . . .
H82C H 0.7715 -0.0315 0.9145 0.082 Uiso 1 1 calc R U . . .
C92 C 0.6098(4) 0.0939(4) 0.9865(3) 0.0612(12) Uani 1 1 d . . . . .
H92A H 0.6687 0.0352 1.0405 0.092 Uiso 1 1 calc R U . . .
H92B H 0.5562 0.0625 0.9786 0.092 Uiso 1 1 calc R U . . .
H92C H 0.5730 0.1599 1.0030 0.092 Uiso 1 1 calc R U . . .
C102 C 0.7512(3) 0.4833(3) 0.8190(3) 0.0388(8) Uani 1 1 d . . . . .
H102 H 0.6720 0.5211 0.7897 0.047 Uiso 1 1 calc R U . . .
C112 C 0.8193(4) 0.5165(4) 0.7334(3) 0.0562(10) Uani 1 1 d . . . . .
H11D H 0.8976 0.4814 0.7601 0.084 Uiso 1 1 calc R U . . .
H11E H 0.7962 0.5999 0.7019 0.084 Uiso 1 1 calc R U . . .
H11F H 0.8078 0.4892 0.6835 0.084 Uiso 1 1 calc R U . . .
C122 C 0.7648(3) 0.5280(3) 0.8968(3) 0.0474(9) Uani 1 1 d . . . . .
H12A H 0.7181 0.5090 0.9490 0.071 Uiso 1 1 calc R U . . .
H12B H 0.7429 0.6112 0.8642 0.071 Uiso 1 1 calc R U . . .
H12C H 0.8419 0.4923 0.9269 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2516(2) 0.5301(3) 0.8075(2) 0.0280(6) Uani 1 1 d . . . . .
C23 C 0.2016(3) 0.4494(3) 0.8497(2) 0.0312(7) Uani 1 1 d . . . . .
C33 C 0.0975(3) 0.4852(3) 0.8791(2) 0.0351(7) Uani 1 1 d . . . . .
H33 H 0.0625 0.4323 0.9059 0.042 Uiso 1 1 calc R U . . .
C43 C 0.0438(3) 0.5972(3) 0.8698(2) 0.0373(7) Uani 1 1 d . . . . .
H43 H -0.0276 0.6207 0.8893 0.045 Uiso 1 1 calc R U . . .
C53 C 0.0952(3) 0.6738(3) 0.8318(2) 0.0342(7) Uani 1 1 d . . . . .
H53 H 0.0592 0.7495 0.8275 0.041 Uiso 1 1 calc R U . . .
C63 C 0.1985(3) 0.6430(3) 0.7998(2) 0.0303(7) Uani 1 1 d . . . . .
C73 C 0.2625(3) 0.3243(3) 0.8695(3) 0.0368(7) Uani 1 1 d . . . . .
H73 H 0.3261 0.3191 0.8298 0.044 Uiso 1 1 calc R U . . .
C83 C 0.1938(4) 0.2712(4) 0.8392(4) 0.0587(11) Uani 1 1 d . . . . .
H83A H 0.1340 0.2696 0.8807 0.088 Uiso 1 1 calc R U . . .
H83B H 0.2403 0.1930 0.8487 0.088 Uiso 1 1 calc R U . . .
H83C H 0.1627 0.3168 0.7686 0.088 Uiso 1 1 calc R U . . .
C93 C 0.3095(4) 0.2563(3) 0.9804(3) 0.0587(11) Uani 1 1 d . . . . .
H93A H 0.3569 0.2890 0.9980 0.088 Uiso 1 1 calc R U . . .
H93B H 0.3527 0.1762 0.9928 0.088 Uiso 1 1 calc R U . . .
H93C H 0.2490 0.2600 1.0214 0.088 Uiso 1 1 calc R U . . .
C103 C 0.2522(3) 0.7297(3) 0.7592(2) 0.0344(7) Uani 1 1 d . . . . .
H103 H 0.3267 0.6898 0.7440 0.041 Uiso 1 1 calc R U . . .
C113 C 0.1868(3) 0.8300(3) 0.6605(3) 0.0467(9) Uani 1 1 d . . . . .
H11G H 0.1813 0.8004 0.6107 0.070 Uiso 1 1 calc R U . . .
H11H H 0.2247 0.8832 0.6354 0.070 Uiso 1 1 calc R U . . .
H11I H 0.1127 0.8702 0.6726 0.070 Uiso 1 1 calc R U . . .
C123 C 0.2688(3) 0.7730(3) 0.8362(3) 0.0459(9) Uani 1 1 d . . . . .
H12D H 0.1974 0.8084 0.8558 0.069 Uiso 1 1 calc R U . . .
H12E H 0.3023 0.8298 0.8072 0.069 Uiso 1 1 calc R U . . .
H12F H 0.3173 0.7088 0.8953 0.069 Uiso 1 1 calc R U . . .
K1 K 0.5000 1.0000 0.5000 0.0302(2) Uani 1 2 d S . P . .
O10 O 0.46187(19) 1.09140(19) 0.64927(17) 0.0365(5) Uani 1 1 d . . . . .
O20 O 0.47048(19) 0.87025(18) 0.69159(16) 0.0345(5) Uani 1 1 d . . . . .
O30 O 0.56078(18) 0.76577(18) 0.55356(17) 0.0349(5) Uani 1 1 d . . . . .
C10 C 0.3984(3) 1.2116(3) 0.6117(3) 0.0426(8) Uani 1 1 d . . . . .
H10A H 0.3999 1.2397 0.6642 0.051 Uiso 1 1 calc R U . . .
H10B H 0.3209 1.2277 0.5911 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4253(3) 1.0273(3) 0.7367(3) 0.0410(8) Uani 1 1 d . . . . .
H20A H 0.3466 1.0421 0.7226 0.049 Uiso 1 1 calc R U . . .
H20B H 0.4334 1.0500 0.7915 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4937(3) 0.9028(3) 0.7668(3) 0.0411(8) Uani 1 1 d . . . . .
H30A H 0.5729 0.8894 0.7743 0.049 Uiso 1 1 calc R U . . .
H30B H 0.4761 0.8567 0.8318 0.049 Uiso 1 1 calc R U . . .
C40 C 0.5280(3) 0.7506(3) 0.7187(2) 0.0364(7) Uani 1 1 d . . . . .
H40A H 0.5041 0.7064 0.7807 0.044 Uiso 1 1 calc R U . . .
H40B H 0.6081 0.7302 0.7315 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5040(3) 0.7218(3) 0.6350(2) 0.0366(7) Uani 1 1 d . . . . .
H50 H 0.4422 0.6977 0.6292 0.044 Uiso 1 1 calc R U . . .
C60 C 0.5519(3) 0.7297(3) 0.4767(3) 0.0404(8) Uani 1 1 d . . . . .
H60A H 0.4735 0.7490 0.4563 0.049 Uiso 1 1 calc R U . . .
H60B H 0.5910 0.6457 0.5017 0.049 Uiso 1 1 calc R U . . .
O40 O 0.2927(2) 1.0313(3) 0.4554(2) 0.0582(7) Uani 1 1 d . . . . .
C70 C 0.2079(3) 1.1315(4) 0.4588(3) 0.0571(10) Uani 1 1 d . . . . .
H70A H 0.2349 1.1943 0.4416 0.069 Uiso 1 1 calc R U . . .
H70B H 0.1852 1.1141 0.5266 0.069 Uiso 1 1 calc R U . . .
C80 C 0.1137(4) 1.1649(5) 0.3842(4) 0.0816(17) Uani 1 1 d . . . . .
H80A H 0.0779 1.2492 0.3487 0.098 Uiso 1 1 calc R U . . .
H80B H 0.0583 1.1342 0.4166 0.098 Uiso 1 1 calc R U . . .
C90 C 0.1674(4) 1.1113(5) 0.3136(4) 0.0823(17) Uani 1 1 d . . . . .
H90A H 0.1146 1.0957 0.2801 0.099 Uiso 1 1 calc R U . . .
H90B H 0.1988 1.1607 0.2622 0.099 Uiso 1 1 calc R U . . .
C100 C 0.2563(3) 1.0021(4) 0.3836(3) 0.0567(10) Uani 1 1 d . . . . .
H10C H 0.2267 0.9417 0.4159 0.068 Uiso 1 1 calc R U . . .
H10D H 0.3173 0.9747 0.3473 0.068 Uiso 1 1 calc R U . . .
O50 O 1.1014(5) 0.1912(5) 0.6641(4) 0.1262(18) Uani 1 1 d . . . . .
C110 C 1.0786(5) 0.1110(6) 0.7544(5) 0.0850(16) Uani 1 1 d . . . . .
H11J H 1.0685 0.1407 0.8070 0.102 Uiso 1 1 calc R U . . .
H11K H 1.1417 0.0365 0.7794 0.102 Uiso 1 1 calc R U . . .
C120 C 0.9789(5) 0.0952(6) 0.7329(5) 0.0920(18) Uani 1 1 d . . . . .
H12G H 0.9191 0.1266 0.7684 0.110 Uiso 1 1 calc R U . . .
H12H H 0.9937 0.0131 0.7530 0.110 Uiso 1 1 calc R U . . .
C130 C 0.9488(5) 0.1610(7) 0.6202(5) 0.104(2) Uani 1 1 d . . . . .
H13A H 0.8680 0.1955 0.6011 0.125 Uiso 1 1 calc R U . . .
H13B H 0.9829 0.1111 0.5848 0.125 Uiso 1 1 calc R U . . .
C140 C 0.9963(7) 0.2527(7) 0.5980(6) 0.121(3) Uani 1 1 d . . . . .
H14A H 1.0080 0.2835 0.5269 0.145 Uiso 1 1 calc R U . . .
H14B H 0.9473 0.3165 0.6140 0.145 Uiso 1 1 calc R U . . .


_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 N1 1.744(3) . ?
Fe1 N11 1.936(2) . ?
Fe1 N21 1.940(3) . ?
N1 N1 1.186(6) 2_667 ?
N11 C21 1.350(4) . ?
N11 C12 1.436(4) . ?
N21 C41 1.343(4) . ?
N21 C13 1.434(4) . ?
C11 C21 1.509(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.400(4) . ?
C31 C41 1.409(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.511(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C62 1.409(5) . ?
C12 C22 1.413(4) . ?
C22 C32 1.397(5) . ?
C22 C72 1.520(5) . ?
C32 C42 1.377(6) . ?
C32 H32 0.9500 . ?
C42 C52 1.378(5) . ?
C42 H42 0.9500 . ?
C52 C62 1.400(5) . ?
C52 H52 0.9500 . ?
C62 C102 1.512(5) . ?
C72 C92 1.523(5) . ?
C72 C82 1.537(5) . ?
C72 H72 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C122 1.532(5) . ?
C102 C112 1.535(5) . ?
C102 H102 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C13 C63 1.410(4) . ?
C13 C23 1.417(4) . ?
C23 C33 1.393(4) . ?
C23 C73 1.518(4) . ?
C33 C43 1.392(5) . ?
C33 H33 0.9500 . ?
C43 C53 1.381(5) . ?
C43 H43 0.9500 . ?
C53 C63 1.394(4) . ?
C53 H53 0.9500 . ?
C63 C103 1.516(4) . ?
C73 C83 1.517(5) . ?
C73 C93 1.531(5) . ?
C73 H73 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C103 C123 1.520(5) . ?
C103 C113 1.544(5) . ?
C103 H103 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
K1 O40 2.660(3) . ?
K1 O40 2.660(3) 2_676 ?
K1 O20 2.777(2) 2_676 ?
K1 O20 2.777(2) . ?
K1 O30 2.793(2) 2_676 ?
K1 O30 2.793(2) . ?
K1 O10 2.870(2) 2_676 ?
K1 O10 2.870(2) . ?
K1 C50 3.528(3) 2_676 ?
K1 C50 3.528(3) . ?
O10 C20 1.425(4) . ?
O10 C10 1.429(4) . ?
O20 C30 1.419(4) . ?
O20 C40 1.427(4) . ?
O30 C60 1.418(4) . ?
O30 C50 1.432(4) . ?
C10 C60 1.505(5) 2_676 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 C30 1.498(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C40 C50 1.501(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C50 H50 1.0000 . ?
C60 C10 1.505(5) 2_676 ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O40 C100 1.413(5) . ?
O40 C70 1.441(5) . ?
C70 C80 1.488(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C80 C90 1.512(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C90 C100 1.504(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
O50 C110 1.458(8) . ?
O50 C140 1.467(9) . ?
C110 C120 1.465(8) . ?
C110 H11J 0.9900 . ?
C110 H11K 0.9900 . ?
C120 C130 1.519(9) . ?
C120 H12G 0.9900 . ?
C120 H12H 0.9900 . ?
C130 C140 1.523(11) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?

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
N1 Fe1 N11 131.70(12) . . ?
N1 Fe1 N21 128.43(12) . . ?
N11 Fe1 N21 98.58(10) . . ?
N1 N1 Fe1 175.2(4) 2_667 . ?
C21 N11 C12 120.1(2) . . ?
C21 N11 Fe1 121.9(2) . . ?
C12 N11 Fe1 117.86(19) . . ?
C41 N21 C13 118.8(2) . . ?
C41 N21 Fe1 122.1(2) . . ?
C13 N21 Fe1 119.01(19) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 123.2(3) . . ?
N11 C21 C11 119.3(3) . . ?
C31 C21 C11 117.5(3) . . ?
C21 C31 C41 130.2(3) . . ?
C21 C31 H31 114.9 . . ?
C41 C31 H31 114.9 . . ?
N21 C41 C31 123.0(3) . . ?
N21 C41 C51 119.4(3) . . ?
C31 C41 C51 117.5(3) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C62 C12 C22 120.3(3) . . ?
C62 C12 N11 120.3(3) . . ?
C22 C12 N11 119.2(3) . . ?
C32 C22 C12 118.6(3) . . ?
C32 C22 C72 119.7(3) . . ?
C12 C22 C72 121.6(3) . . ?
C42 C32 C22 121.5(3) . . ?
C42 C32 H32 119.3 . . ?
C22 C32 H32 119.3 . . ?
C32 C42 C52 119.6(3) . . ?
C32 C42 H42 120.2 . . ?
C52 C42 H42 120.2 . . ?
C42 C52 C62 121.6(3) . . ?
C42 C52 H52 119.2 . . ?
C62 C52 H52 119.2 . . ?
C52 C62 C12 118.4(3) . . ?
C52 C62 C102 119.6(3) . . ?
C12 C62 C102 122.0(3) . . ?
C22 C72 C92 110.2(3) . . ?
C22 C72 C82 112.5(3) . . ?
C92 C72 C82 110.3(3) . . ?
C22 C72 H72 107.9 . . ?
C92 C72 H72 107.9 . . ?
C82 C72 H72 107.9 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C62 C102 C122 111.8(3) . . ?
C62 C102 C112 111.0(3) . . ?
C122 C102 C112 110.8(3) . . ?
C62 C102 H102 107.7 . . ?
C122 C102 H102 107.7 . . ?
C112 C102 H102 107.7 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C63 C13 C23 120.2(3) . . ?
C63 C13 N21 120.5(3) . . ?
C23 C13 N21 119.2(3) . . ?
C33 C23 C13 118.7(3) . . ?
C33 C23 C73 120.0(3) . . ?
C13 C23 C73 121.1(3) . . ?
C43 C33 C23 121.3(3) . . ?
C43 C33 H33 119.4 . . ?
C23 C33 H33 119.4 . . ?
C53 C43 C33 119.4(3) . . ?
C53 C43 H43 120.3 . . ?
C33 C43 H43 120.3 . . ?
C43 C53 C63 121.8(3) . . ?
C43 C53 H53 119.1 . . ?
C63 C53 H53 119.1 . . ?
C53 C63 C13 118.6(3) . . ?
C53 C63 C103 120.0(3) . . ?
C13 C63 C103 121.4(3) . . ?
C83 C73 C23 114.3(3) . . ?
C83 C73 C93 110.4(3) . . ?
C23 C73 C93 109.1(3) . . ?
C83 C73 H73 107.6 . . ?
C23 C73 H73 107.6 . . ?
C93 C73 H73 107.6 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C63 C103 C123 111.6(3) . . ?
C63 C103 C113 111.6(3) . . ?
C123 C103 C113 111.0(3) . . ?
C63 C103 H103 107.5 . . ?
C123 C103 H103 107.5 . . ?
C113 C103 H103 107.5 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
O40 K1 O40 180.0 . 2_676 ?
O40 K1 O20 96.69(8) . 2_676 ?
O40 K1 O20 83.31(8) 2_676 2_676 ?
O40 K1 O20 83.31(8) . . ?
O40 K1 O20 96.69(8) 2_676 . ?
O20 K1 O20 180.0 2_676 . ?
O40 K1 O30 90.80(8) . 2_676 ?
O40 K1 O30 89.20(8) 2_676 2_676 ?
O20 K1 O30 62.90(6) 2_676 2_676 ?
O20 K1 O30 117.10(6) . 2_676 ?
O40 K1 O30 89.19(8) . . ?
O40 K1 O30 90.80(8) 2_676 . ?
O20 K1 O30 117.10(6) 2_676 . ?
O20 K1 O30 62.90(6) . . ?
O30 K1 O30 180.00(3) 2_676 . ?
O40 K1 O10 82.73(8) . 2_676 ?
O40 K1 O10 97.27(8) 2_676 2_676 ?
O20 K1 O10 59.69(6) 2_676 2_676 ?
O20 K1 O10 120.31(6) . 2_676 ?
O30 K1 O10 120.83(6) 2_676 2_676 ?
O30 K1 O10 59.18(6) . 2_676 ?
O40 K1 O10 97.27(8) . . ?
O40 K1 O10 82.73(8) 2_676 . ?
O20 K1 O10 120.31(6) 2_676 . ?
O20 K1 O10 59.69(6) . . ?
O30 K1 O10 59.17(6) 2_676 . ?
O30 K1 O10 120.82(6) . . ?
O10 K1 O10 180.0 2_676 . ?
O40 K1 C50 101.37(9) . 2_676 ?
O40 K1 C50 78.63(9) 2_676 2_676 ?
O20 K1 C50 42.40(7) 2_676 2_676 ?
O20 K1 C50 137.60(7) . 2_676 ?
O30 K1 C50 22.57(7) 2_676 2_676 ?
O30 K1 C50 157.43(7) . 2_676 ?
O10 K1 C50 102.05(7) 2_676 2_676 ?
O10 K1 C50 77.95(7) . 2_676 ?
O40 K1 C50 78.63(9) . . ?
O40 K1 C50 101.37(9) 2_676 . ?
O20 K1 C50 137.60(7) 2_676 . ?
O20 K1 C50 42.40(7) . . ?
O30 K1 C50 157.43(7) 2_676 . ?
O30 K1 C50 22.57(7) . . ?
O10 K1 C50 77.95(7) 2_676 . ?
O10 K1 C50 102.05(7) . . ?
C50 K1 C50 180.0 2_676 . ?
C20 O10 C10 112.7(2) . . ?
C20 O10 K1 114.52(18) . . ?
C10 O10 K1 114.58(19) . . ?
C30 O20 C40 111.4(2) . . ?
C30 O20 K1 114.76(18) . . ?
C40 O20 K1 111.74(18) . . ?
C60 O30 C50 111.4(2) . . ?
C60 O30 K1 117.78(18) . . ?
C50 O30 K1 108.94(17) . . ?
O10 C10 C60 107.8(3) . 2_676 ?
O10 C10 H10A 110.2 . . ?
C60 C10 H10A 110.2 2_676 . ?
O10 C10 H10B 110.2 . . ?
C60 C10 H10B 110.2 2_676 . ?
H10A C10 H10B 108.5 . . ?
O10 C20 C30 108.2(3) . . ?
O10 C20 H20A 110.1 . . ?
C30 C20 H20A 110.1 . . ?
O10 C20 H20B 110.1 . . ?
C30 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O20 C30 C20 108.5(3) . . ?
O20 C30 H30A 110.0 . . ?
C20 C30 H30A 110.0 . . ?
O20 C30 H30B 110.0 . . ?
C20 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O20 C40 C50 109.1(3) . . ?
O20 C40 H40A 109.9 . . ?
C50 C40 H40A 109.9 . . ?
O20 C40 H40B 109.9 . . ?
C50 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O30 C50 C40 108.7(3) . . ?
O30 C50 K1 48.49(13) . . ?
C40 C50 K1 79.02(17) . . ?
O30 C50 H50 124.5 . . ?
C40 C50 H50 124.5 . . ?
K1 C50 H50 124.5 . . ?
O30 C60 C10 109.4(3) . 2_676 ?
O30 C60 H60A 109.8 . . ?
C10 C60 H60A 109.8 2_676 . ?
O30 C60 H60B 109.8 . . ?
C10 C60 H60B 109.8 2_676 . ?
H60A C60 H60B 108.2 . . ?
C100 O40 C70 109.7(3) . . ?
C100 O40 K1 125.1(2) . . ?
C70 O40 K1 117.0(2) . . ?
O40 C70 C80 106.5(4) . . ?
O40 C70 H70A 110.4 . . ?
C80 C70 H70A 110.4 . . ?
O40 C70 H70B 110.4 . . ?
C80 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
C70 C80 C90 103.1(4) . . ?
C70 C80 H80A 111.1 . . ?
C90 C80 H80A 111.1 . . ?
C70 C80 H80B 111.1 . . ?
C90 C80 H80B 111.1 . . ?
H80A C80 H80B 109.1 . . ?
C100 C90 C80 101.9(4) . . ?
C100 C90 H90A 111.4 . . ?
C80 C90 H90A 111.4 . . ?
C100 C90 H90B 111.4 . . ?
C80 C90 H90B 111.4 . . ?
H90A C90 H90B 109.3 . . ?
O40 C100 C90 104.8(4) . . ?
O40 C100 H10C 110.8 . . ?
C90 C100 H10C 110.8 . . ?
O40 C100 H10D 110.8 . . ?
C90 C100 H10D 110.8 . . ?
H10C C100 H10D 108.9 . . ?
C110 O50 C140 104.2(5) . . ?
O50 C110 C120 110.2(5) . . ?
O50 C110 H11J 109.6 . . ?
C120 C110 H11J 109.6 . . ?
O50 C110 H11K 109.6 . . ?
C120 C110 H11K 109.6 . . ?
H11J C110 H11K 108.1 . . ?
C110 C120 C130 104.1(6) . . ?
C110 C120 H12G 110.9 . . ?
C130 C120 H12G 110.9 . . ?
C110 C120 H12H 110.9 . . ?
C130 C120 H12H 110.9 . . ?
H12G C120 H12H 108.9 . . ?
C120 C130 C140 102.3(6) . . ?
C120 C130 H13A 111.3 . . ?
C140 C130 H13A 111.3 . . ?
C120 C130 H13B 111.3 . . ?
C140 C130 H13B 111.3 . . ?
H13A C130 H13B 109.2 . . ?
O50 C140 C130 103.3(6) . . ?
O50 C140 H14A 111.1 . . ?
C130 C140 H14A 111.1 . . ?
O50 C140 H14B 111.1 . . ?
C130 C140 H14B 111.1 . . ?
H14A C140 H14B 109.1 . . ?

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
C12 N11 C21 C31 170.6(3) . . . . ?
Fe1 N11 C21 C31 -4.3(4) . . . . ?
C12 N11 C21 C11 -8.3(4) . . . . ?
Fe1 N11 C21 C11 176.8(2) . . . . ?
N11 C21 C31 C41 -5.5(5) . . . . ?
C11 C21 C31 C41 173.4(3) . . . . ?
C13 N21 C41 C31 -173.7(3) . . . . ?
Fe1 N21 C41 C31 2.9(4) . . . . ?
C13 N21 C41 C51 4.5(4) . . . . ?
Fe1 N21 C41 C51 -178.8(2) . . . . ?
C21 C31 C41 N21 6.3(5) . . . . ?
C21 C31 C41 C51 -172.0(3) . . . . ?
C21 N11 C12 C62 105.9(3) . . . . ?
Fe1 N11 C12 C62 -79.1(3) . . . . ?
C21 N11 C12 C22 -78.6(4) . . . . ?
Fe1 N11 C12 C22 96.5(3) . . . . ?
C62 C12 C22 C32 0.9(4) . . . . ?
N11 C12 C22 C32 -174.6(3) . . . . ?
C62 C12 C22 C72 177.4(3) . . . . ?
N11 C12 C22 C72 1.8(4) . . . . ?
C12 C22 C32 C42 -1.0(5) . . . . ?
C72 C22 C32 C42 -177.5(3) . . . . ?
C22 C32 C42 C52 0.2(5) . . . . ?
C32 C42 C52 C62 0.7(6) . . . . ?
C42 C52 C62 C12 -0.7(5) . . . . ?
C42 C52 C62 C102 178.8(3) . . . . ?
C22 C12 C62 C52 -0.2(5) . . . . ?
N11 C12 C62 C52 175.4(3) . . . . ?
C22 C12 C62 C102 -179.6(3) . . . . ?
N11 C12 C62 C102 -4.1(5) . . . . ?
C32 C22 C72 C92 72.3(4) . . . . ?
C12 C22 C72 C92 -104.0(4) . . . . ?
C32 C22 C72 C82 -51.1(4) . . . . ?
C12 C22 C72 C82 132.5(3) . . . . ?
C52 C62 C102 C122 -52.8(4) . . . . ?
C12 C62 C102 C122 126.6(3) . . . . ?
C52 C62 C102 C112 71.4(4) . . . . ?
C12 C62 C102 C112 -109.1(4) . . . . ?
C41 N21 C13 C63 -100.5(3) . . . . ?
Fe1 N21 C13 C63 82.8(3) . . . . ?
C41 N21 C13 C23 82.2(3) . . . . ?
Fe1 N21 C13 C23 -94.6(3) . . . . ?
C63 C13 C23 C33 2.8(5) . . . . ?
N21 C13 C23 C33 -179.8(3) . . . . ?
C63 C13 C23 C73 -173.1(3) . . . . ?
N21 C13 C23 C73 4.3(4) . . . . ?
C13 C23 C33 C43 -1.5(5) . . . . ?
C73 C23 C33 C43 174.4(3) . . . . ?
C23 C33 C43 C53 -0.8(5) . . . . ?
C33 C43 C53 C63 1.9(5) . . . . ?
C43 C53 C63 C13 -0.6(5) . . . . ?
C43 C53 C63 C103 -179.7(3) . . . . ?
C23 C13 C63 C53 -1.7(5) . . . . ?
N21 C13 C63 C53 -179.1(3) . . . . ?
C23 C13 C63 C103 177.3(3) . . . . ?
N21 C13 C63 C103 0.0(4) . . . . ?
C33 C23 C73 C83 47.8(4) . . . . ?
C13 C23 C73 C83 -136.4(3) . . . . ?
C33 C23 C73 C93 -76.4(4) . . . . ?
C13 C23 C73 C93 99.4(4) . . . . ?
C53 C63 C103 C123 59.4(4) . . . . ?
C13 C63 C103 C123 -119.6(3) . . . . ?
C53 C63 C103 C113 -65.4(4) . . . . ?
C13 C63 C103 C113 115.6(3) . . . . ?
C20 O10 C10 C60 177.2(3) . . . 2_676 ?
K1 O10 C10 C60 -49.6(3) . . . 2_676 ?
C10 O10 C20 C30 177.5(3) . . . . ?
K1 O10 C20 C30 44.2(3) . . . . ?
C40 O20 C30 C20 -176.3(3) . . . . ?
K1 O20 C30 C20 55.5(3) . . . . ?
O10 C20 C30 O20 -66.3(4) . . . . ?
C30 O20 C40 C50 -177.8(3) . . . . ?
K1 O20 C40 C50 -48.0(3) . . . . ?
C60 O30 C50 C40 173.1(3) . . . . ?
K1 O30 C50 C40 -55.3(3) . . . . ?
C60 O30 C50 K1 -131.6(3) . . . . ?
O20 C40 C50 O30 72.4(3) . . . . ?
O20 C40 C50 K1 33.6(2) . . . . ?
C50 O30 C60 C10 173.7(3) . . . 2_676 ?
K1 O30 C60 C10 46.8(3) . . . 2_676 ?
C100 O40 C70 C80 0.2(5) . . . . ?
K1 O40 C70 C80 150.4(3) . . . . ?
O40 C70 C80 C90 -22.6(6) . . . . ?
C70 C80 C90 C100 35.2(6) . . . . ?
C70 O40 C100 C90 22.6(5) . . . . ?
K1 O40 C100 C90 -124.7(4) . . . . ?
C80 C90 C100 O40 -35.7(6) . . . . ?
C140 O50 C110 C120 18.9(7) . . . . ?
O50 C110 C120 C130 6.1(7) . . . . ?
C110 C120 C130 C140 -27.6(6) . . . . ?
C110 O50 C140 C130 -35.9(7) . . . . ?
C120 C130 C140 O50 39.5(6) . . . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.082

