# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Fe(tpy)(CN)3
_database_code_depnum_ccdc_archive 'CCDC 2058114'
loop_
_audit_author_name
_audit_author_address
'Briana Schrage'
;The University of Akron
United States of America
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 Fe2 K2 N12 O4'
_chemical_formula_weight         884.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.1464(6)
_cell_length_b                   13.1580(9)
_cell_length_c                   14.5400(11)
_cell_angle_alpha                77.100(3)
_cell_angle_beta                 79.360(3)
_cell_angle_gamma                79.807(3)
_cell_volume                     1840.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9645
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.841
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.343
_exptl_absorpt_coefficient_mu    1.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68908
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.604
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9132
_reflns_number_gt                8168
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+1.0940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9132
_refine_ls_number_parameters     537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
C1 C 0.86170(13) 0.38522(10) 0.21650(9) 0.0123(3) Uani 1 1 d . . . . .
H1 H 0.827567 0.437457 0.253978 0.015 Uiso 1 1 calc R U . . .
C2 C 0.93956(14) 0.41362(11) 0.12834(10) 0.0152(3) Uani 1 1 d . . . . .
H2 H 0.961587 0.483155 0.107441 0.018 Uiso 1 1 calc R U . . .
C3 C 0.98471(14) 0.33971(12) 0.07128(10) 0.0169(3) Uani 1 1 d . . . . .
H3A H 1.038203 0.357563 0.010673 0.020 Uiso 1 1 calc R U . . .
C4 C 0.95061(14) 0.23889(11) 0.10398(10) 0.0144(3) Uani 1 1 d . . . . .
H4 H 0.977597 0.187458 0.064996 0.017 Uiso 1 1 calc R U . . .
C5 C 0.87662(13) 0.21407(10) 0.19432(9) 0.0112(2) Uani 1 1 d . . . . .
C6 C 0.84267(13) 0.10867(10) 0.24025(9) 0.0111(2) Uani 1 1 d . . . . .
C7 C 0.86461(14) 0.01903(11) 0.20093(10) 0.0141(3) Uani 1 1 d . . . . .
H7 H 0.903520 0.021421 0.135970 0.017 Uiso 1 1 calc R U . . .
C8 C 0.82839(14) -0.07437(11) 0.25873(11) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.842144 -0.136511 0.233159 0.020 Uiso 1 1 calc R U . . .
C9 C 0.77211(14) -0.07696(10) 0.35381(10) 0.0145(3) Uani 1 1 d . . . . .
H9 H 0.748978 -0.140814 0.394014 0.017 Uiso 1 1 calc R U . . .
C10 C 0.75030(13) 0.01541(10) 0.38898(9) 0.0112(2) Uani 1 1 d . . . . .
C11 C 0.68299(13) 0.03229(10) 0.48392(9) 0.0111(2) Uani 1 1 d . . . . .
C12 C 0.63633(14) -0.04624(11) 0.55780(10) 0.0137(3) Uani 1 1 d . . . . .
H12 H 0.652062 -0.117556 0.550492 0.016 Uiso 1 1 calc R U . . .
C13 C 0.56682(14) -0.01914(11) 0.64193(10) 0.0153(3) Uani 1 1 d . . . . .
H13 H 0.533056 -0.071417 0.692937 0.018 Uiso 1 1 calc R U . . .
C14 C 0.54695(14) 0.08571(11) 0.65094(10) 0.0147(3) Uani 1 1 d . . . . .
H14 H 0.499106 0.106012 0.708127 0.018 Uiso 1 1 calc R U . . .
C15 C 0.59764(13) 0.16005(11) 0.57569(9) 0.0120(2) Uani 1 1 d . . . . .
H15 H 0.584830 0.231402 0.582594 0.014 Uiso 1 1 calc R U . . .
C16 C 0.56868(13) 0.26257(10) 0.33113(9) 0.0103(2) Uani 1 1 d . . . . .
C17 C 0.68720(13) 0.35947(10) 0.42540(9) 0.0105(2) Uani 1 1 d . . . . .
C18 C 0.90991(13) 0.21340(10) 0.42990(9) 0.0107(2) Uani 1 1 d . . . . .
C19 C 0.85792(13) 0.12699(11) 0.69006(9) 0.0126(3) Uani 1 1 d . . . . .
H19 H 0.885908 0.183792 0.641552 0.015 Uiso 1 1 calc R U . . .
C20 C 0.88006(13) 0.02698(11) 0.66927(10) 0.0145(3) Uani 1 1 d . . . . .
H20 H 0.922758 0.015869 0.607731 0.017 Uiso 1 1 calc R U . . .
C21 C 0.83921(14) -0.05675(11) 0.73925(10) 0.0151(3) Uani 1 1 d . . . . .
H21 H 0.853458 -0.125860 0.726358 0.018 Uiso 1 1 calc R U . . .
C22 C 0.77722(14) -0.03777(11) 0.82834(10) 0.0137(3) Uani 1 1 d . . . . .
H22 H 0.747918 -0.093674 0.877368 0.016 Uiso 1 1 calc R U . . .
C23 C 0.75857(13) 0.06439(10) 0.84486(9) 0.0110(2) Uani 1 1 d . . . . .
C24 C 0.69564(13) 0.09421(10) 0.93616(9) 0.0106(2) Uani 1 1 d . . . . .
C25 C 0.64139(14) 0.02922(10) 1.01836(10) 0.0133(3) Uani 1 1 d . . . . .
H25 H 0.644395 -0.043909 1.020884 0.016 Uiso 1 1 calc R U . . .
C26 C 0.58265(14) 0.07415(11) 1.09673(10) 0.0153(3) Uani 1 1 d . . . . .
H26 H 0.542707 0.031572 1.153101 0.018 Uiso 1 1 calc R U . . .
C27 C 0.58157(14) 0.18082(11) 1.09375(9) 0.0135(3) Uani 1 1 d . . . . .
H27 H 0.541353 0.211720 1.147268 0.016 Uiso 1 1 calc R U . . .
C28 C 0.64098(13) 0.24071(10) 1.01027(9) 0.0101(2) Uani 1 1 d . . . . .
C29 C 0.65757(13) 0.35228(10) 0.99277(9) 0.0102(2) Uani 1 1 d . . . . .
C30 C 0.62599(13) 0.41339(11) 1.06243(10) 0.0127(3) Uani 1 1 d . . . . .
H30 H 0.588081 0.384531 1.125654 0.015 Uiso 1 1 calc R U . . .
C31 C 0.65057(14) 0.51714(11) 1.03843(10) 0.0147(3) Uani 1 1 d . . . . .
H31 H 0.630135 0.560442 1.084898 0.018 Uiso 1 1 calc R U . . .
C32 C 0.70561(14) 0.55648(11) 0.94520(10) 0.0147(3) Uani 1 1 d . . . . .
H32 H 0.722584 0.627489 0.926880 0.018 Uiso 1 1 calc R U . . .
C33 C 0.73559(13) 0.49130(10) 0.87909(10) 0.0128(3) Uani 1 1 d . . . . .
H33 H 0.773794 0.518990 0.815612 0.015 Uiso 1 1 calc R U . . .
C34 C 0.94364(13) 0.26396(10) 0.85155(9) 0.0109(2) Uani 1 1 d . . . . .
C35 C 0.83368(13) 0.36570(10) 0.69894(9) 0.0108(2) Uani 1 1 d . . . . .
C36 C 0.58583(13) 0.31744(10) 0.77672(9) 0.0116(2) Uani 1 1 d . . . . .
Fe1 Fe 0.74034(2) 0.23111(2) 0.37923(2) 0.00771(5) Uani 1 1 d . . . . .
Fe2 Fe 0.76357(2) 0.28352(2) 0.81857(2) 0.00796(5) Uani 1 1 d . . . . .
H34 H 0.721(3) 0.6307(18) 0.2921(16) 0.040(6) Uiso 1 1 d . . . . .
H35 H 0.837(2) 0.6527(16) 0.2551(15) 0.027(5) Uiso 1 1 d . . . . .
H36 H 0.807(2) 0.6564(17) 0.4279(17) 0.039(6) Uiso 1 1 d . . . . .
H37 H 0.852(2) 0.7005(18) 0.4857(16) 0.035(6) Uiso 1 1 d . . . . .
H38 H 0.855(2) 0.7184(17) 0.6609(16) 0.030(5) Uiso 1 1 d . . . . .
H39 H 0.740(3) 0.6914(18) 0.7036(17) 0.044(7) Uiso 1 1 d . . . . .
H40 H 0.358(2) 0.2498(18) 0.8963(17) 0.037(6) Uiso 1 1 d . . . . .
H41 H 0.239(2) 0.2375(18) 0.9195(17) 0.042(7) Uiso 1 1 d . . . . .
K1 K 0.61302(3) 0.53416(2) 0.60493(2) 0.01406(6) Uani 1 1 d . . . . .
K2 K 1.05363(3) 0.55290(2) 0.58284(2) 0.01363(6) Uani 1 1 d . . . . .
N1 N 0.83260(11) 0.28698(9) 0.25103(8) 0.0099(2) Uani 1 1 d . . . . .
N2 N 0.78474(11) 0.10532(8) 0.33190(8) 0.0096(2) Uani 1 1 d . . . . .
N3 N 0.66460(11) 0.13494(9) 0.49288(8) 0.0100(2) Uani 1 1 d . . . . .
N4 N 0.46656(12) 0.28479(9) 0.30219(8) 0.0140(2) Uani 1 1 d . . . . .
N5 N 0.65404(12) 0.43822(9) 0.45179(8) 0.0142(2) Uani 1 1 d . . . . .
N6 N 1.01026(12) 0.20959(9) 0.45865(8) 0.0150(2) Uani 1 1 d . . . . .
N7 N 0.79843(11) 0.14695(9) 0.77610(8) 0.0102(2) Uani 1 1 d . . . . .
N8 N 0.69400(11) 0.19749(8) 0.93336(8) 0.0093(2) Uani 1 1 d . . . . .
N9 N 0.71279(11) 0.39032(9) 0.90115(8) 0.0102(2) Uani 1 1 d . . . . .
N10 N 1.05145(12) 0.25817(10) 0.86976(8) 0.0161(2) Uani 1 1 d . . . . .
N11 N 0.87536(12) 0.41084(9) 0.62418(8) 0.0135(2) Uani 1 1 d . . . . .
N12 N 0.48040(12) 0.33950(10) 0.75230(9) 0.0180(2) Uani 1 1 d . . . . .
O1 O 0.79588(12) 0.62209(9) 0.30292(8) 0.0180(2) Uani 1 1 d . . . . .
O2 O 0.80720(12) 0.65782(9) 0.48400(8) 0.0200(2) Uani 1 1 d . . . . .
O3 O 0.82225(12) 0.67765(9) 0.70525(9) 0.0238(2) Uani 1 1 d . . . . .
O4 O 0.30924(13) 0.22970(9) 0.94044(9) 0.0223(2) Uani 1 1 d . . . . .


_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
C1 N1 1.3419(17) . ?
C1 C2 1.3870(19) . ?
C1 K2 3.4853(14) 2_766 ?
C1 H1 0.9500 . ?
C2 C3 1.381(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3881(18) . ?
C4 H4 0.9500 . ?
C5 N1 1.3658(17) . ?
C5 C6 1.4692(18) . ?
C6 N2 1.3479(17) . ?
C6 C7 1.3888(19) . ?
C7 C8 1.392(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3887(19) . ?
C9 H9 0.9500 . ?
C10 N2 1.3459(16) . ?
C10 C11 1.4684(19) . ?
C11 N3 1.3625(17) . ?
C11 C12 1.3913(18) . ?
C12 C13 1.381(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3823(18) . ?
C14 H14 0.9500 . ?
C15 N3 1.3478(17) . ?
C15 H15 0.9500 . ?
C16 N4 1.1554(18) . ?
C16 Fe1 1.9390(13) . ?
C16 K1 3.1859(13) 2_666 ?
C17 N5 1.1578(18) . ?
C17 Fe1 1.9090(13) . ?
C17 K2 3.0256(13) 2_766 ?
C17 K1 3.1850(13) 2_666 ?
C18 N6 1.1591(18) . ?
C18 Fe1 1.9511(13) . ?
C18 K2 3.1226(13) 2_766 ?
C19 N7 1.3453(17) . ?
C19 C20 1.3862(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3921(19) . ?
C22 H22 0.9500 . ?
C23 N7 1.3655(17) . ?
C23 C24 1.4678(18) . ?
C24 N8 1.3478(16) . ?
C24 C25 1.3892(18) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.3928(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.3887(18) . ?
C27 H27 0.9500 . ?
C28 N8 1.3480(17) . ?
C28 C29 1.4673(18) . ?
C29 N9 1.3657(17) . ?
C29 C30 1.3884(18) . ?
C30 C31 1.3868(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.3856(19) . ?
C32 H32 0.9500 . ?
C33 N9 1.3465(17) . ?
C33 H33 0.9500 . ?
C34 N10 1.1581(18) . ?
C34 Fe2 1.9329(13) . ?
C35 N11 1.1593(18) . ?
C35 Fe2 1.9175(13) . ?
C35 K1 3.1329(13) . ?
C36 N12 1.1571(18) . ?
C36 Fe2 1.9547(14) . ?
C36 K1 3.3602(13) . ?
Fe1 N2 1.8832(11) . ?
Fe1 N3 1.9658(11) . ?
Fe1 N1 1.9694(11) . ?
Fe1 K2 3.9974(4) 2_766 ?
Fe2 N8 1.8892(11) . ?
Fe2 N7 1.9813(11) . ?
Fe2 N9 1.9876(11) . ?
K1 N5 2.7297(12) . ?
K1 O2 2.8633(12) . ?
K1 N11 2.8879(12) . ?
K1 N5 2.9151(12) 2_666 ?
K1 N4 2.9163(12) 2_666 ?
K1 N12 3.2661(13) . ?
K1 K2 4.1013(5) 2_766 ?
K1 K1 4.4629(6) 2_666 ?
K2 N11 2.7241(12) . ?
K2 O1 2.8942(11) 2_766 ?
K2 N11 2.9132(12) 2_766 ?
K2 N5 2.9343(12) 2_766 ?
K2 N6 3.0226(12) 2_766 ?
K2 O2 3.0728(12) . ?
K2 O3 3.1259(13) . ?
K2 O2 3.1523(12) 2_766 ?
K2 K2 3.4535(6) 2_766 ?
K2 H37 2.89(2) . ?
K2 H38 2.97(2) . ?
O1 H34 0.79(2) . ?
O1 H35 0.81(2) . ?
O2 H36 0.82(2) . ?
O2 H37 0.79(2) . ?
O3 H38 0.80(2) . ?
O3 H39 0.82(3) . ?
O4 H40 0.76(2) . ?
O4 H41 0.81(2) . ?

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 C1 C2 122.69(13) . . ?
N1 C1 K2 101.23(8) . 2_766 ?
C2 C1 K2 119.14(9) . 2_766 ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
K2 C1 H1 44.7 2_766 . ?
C3 C2 C1 119.26(13) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.87(13) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 119.21(13) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.91(12) . . ?
N1 C5 C6 113.33(11) . . ?
C4 C5 C6 124.71(12) . . ?
N2 C6 C7 120.43(12) . . ?
N2 C6 C5 111.45(11) . . ?
C7 C6 C5 128.12(12) . . ?
C8 C7 C6 118.58(13) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 120.16(13) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 118.84(13) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 120.25(13) . . ?
N2 C10 C11 111.79(11) . . ?
C9 C10 C11 127.83(12) . . ?
N3 C11 C12 121.87(13) . . ?
N3 C11 C10 113.43(11) . . ?
C12 C11 C10 124.65(12) . . ?
C13 C12 C11 119.11(13) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.11(12) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.20(13) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 122.37(13) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 Fe1 177.76(11) . . ?
N4 C16 K1 66.12(8) . 2_666 ?
Fe1 C16 K1 112.02(5) . 2_666 ?
N5 C17 Fe1 178.69(12) . . ?
N5 C17 K2 74.39(8) . 2_766 ?
Fe1 C17 K2 105.98(5) . 2_766 ?
N5 C17 K1 66.11(8) . 2_666 ?
Fe1 C17 K1 113.01(5) . 2_666 ?
K2 C17 K1 133.32(4) 2_766 2_666 ?
N6 C18 Fe1 175.76(12) . . ?
N6 C18 K2 74.31(8) . 2_766 ?
Fe1 C18 K2 101.47(5) . 2_766 ?
N7 C19 C20 122.72(13) . . ?
N7 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C21 119.33(13) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 118.85(13) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 119.02(13) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N7 C23 C22 122.26(12) . . ?
N7 C23 C24 113.60(11) . . ?
C22 C23 C24 124.14(12) . . ?
N8 C24 C25 120.87(12) . . ?
N8 C24 C23 111.81(11) . . ?
C25 C24 C23 127.32(12) . . ?
C26 C25 C24 118.15(12) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 120.84(12) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 118.06(13) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
N8 C28 C27 120.86(12) . . ?
N8 C28 C29 111.69(11) . . ?
C27 C28 C29 127.44(12) . . ?
N9 C29 C30 122.45(12) . . ?
N9 C29 C28 113.40(11) . . ?
C30 C29 C28 124.10(12) . . ?
C31 C30 C29 119.08(13) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 118.71(13) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 119.44(13) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N9 C33 C32 122.67(13) . . ?
N9 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
N10 C34 Fe2 176.23(12) . . ?
N11 C35 Fe2 176.16(12) . . ?
N11 C35 K1 67.16(8) . . ?
Fe2 C35 K1 113.35(5) . . ?
N12 C36 Fe2 178.65(12) . . ?
N12 C36 K1 75.38(9) . . ?
Fe2 C36 K1 103.84(5) . . ?
N2 Fe1 C17 177.32(5) . . ?
N2 Fe1 C16 91.37(5) . . ?
C17 Fe1 C16 85.96(5) . . ?
N2 Fe1 C18 94.10(5) . . ?
C17 Fe1 C18 88.58(5) . . ?
C16 Fe1 C18 174.43(5) . . ?
N2 Fe1 N3 81.39(5) . . ?
C17 Fe1 N3 98.41(5) . . ?
C16 Fe1 N3 91.34(5) . . ?
C18 Fe1 N3 90.55(5) . . ?
N2 Fe1 N1 81.09(5) . . ?
C17 Fe1 N1 99.12(5) . . ?
C16 Fe1 N1 89.83(5) . . ?
C18 Fe1 N1 89.94(5) . . ?
N3 Fe1 N1 162.47(5) . . ?
N2 Fe1 K2 135.70(3) . 2_766 ?
C17 Fe1 K2 46.69(4) . 2_766 ?
C16 Fe1 K2 124.71(4) . 2_766 ?
C18 Fe1 K2 49.96(4) . 2_766 ?
N3 Fe1 K2 118.04(3) . 2_766 ?
N1 Fe1 K2 74.95(3) . 2_766 ?
N8 Fe2 C35 177.29(5) . . ?
N8 Fe2 C34 93.90(5) . . ?
C35 Fe2 C34 86.96(5) . . ?
N8 Fe2 C36 91.53(5) . . ?
C35 Fe2 C36 87.73(5) . . ?
C34 Fe2 C36 173.96(5) . . ?
N8 Fe2 N7 81.04(5) . . ?
C35 Fe2 N7 96.37(5) . . ?
C34 Fe2 N7 91.77(5) . . ?
C36 Fe2 N7 91.69(5) . . ?
N8 Fe2 N9 80.66(5) . . ?
C35 Fe2 N9 101.96(5) . . ?
C34 Fe2 N9 87.15(5) . . ?
C36 Fe2 N9 91.13(5) . . ?
N7 Fe2 N9 161.55(5) . . ?
N5 K1 O2 81.89(4) . . ?
N5 K1 N11 79.23(3) . . ?
O2 K1 N11 73.93(3) . . ?
N5 K1 N5 75.56(4) . 2_666 ?
O2 K1 N5 117.18(3) . 2_666 ?
N11 K1 N5 150.24(3) . 2_666 ?
N5 K1 N4 153.49(4) . 2_666 ?
O2 K1 N4 84.38(3) . 2_666 ?
N11 K1 N4 118.36(3) . 2_666 ?
N5 K1 N4 90.92(3) 2_666 2_666 ?
N5 K1 C35 90.51(4) . . ?
O2 K1 C35 93.77(3) . . ?
N11 K1 C35 21.71(3) . . ?
N5 K1 C35 143.05(3) 2_666 . ?
N4 K1 C35 112.99(3) 2_666 . ?
N5 K1 C16 137.07(4) . 2_666 ?
O2 K1 C16 91.81(3) . 2_666 ?
N11 K1 C16 139.59(3) . 2_666 ?
N5 K1 C16 69.85(3) 2_666 2_666 ?
N4 K1 C16 21.24(3) 2_666 2_666 ?
C35 K1 C16 132.38(3) . 2_666 ?
N5 K1 C17 94.10(4) . 2_666 ?
O2 K1 C17 110.67(3) . 2_666 ?
N11 K1 C17 171.45(3) . 2_666 ?
N5 K1 C17 21.29(3) 2_666 2_666 ?
N4 K1 C17 69.80(3) 2_666 2_666 ?
C35 K1 C17 155.52(3) . 2_666 ?
C16 K1 C17 48.64(3) 2_666 2_666 ?
N5 K1 N12 93.85(3) . . ?
O2 K1 N12 161.46(3) . . ?
N11 K1 N12 87.56(3) . . ?
N5 K1 N12 78.68(3) 2_666 . ?
N4 K1 N12 105.91(3) 2_666 . ?
C35 K1 N12 68.13(3) . . ?
C16 K1 N12 103.29(3) 2_666 . ?
C17 K1 N12 87.56(3) 2_666 . ?
N5 K1 C36 97.56(3) . . ?
O2 K1 C36 142.41(3) . . ?
N11 K1 C36 69.12(3) . . ?
N5 K1 C36 98.69(3) 2_666 . ?
N4 K1 C36 107.08(3) 2_666 . ?
C35 K1 C36 48.67(3) . . ?
C16 K1 C36 111.91(3) 2_666 . ?
C17 K1 C36 106.86(3) 2_666 . ?
N12 K1 C36 20.05(3) . . ?
N5 K1 K2 45.61(3) . 2_766 ?
O2 K1 K2 50.05(2) . 2_766 ?
N11 K1 K2 45.26(2) . 2_766 ?
N5 K1 K2 118.60(3) 2_666 2_766 ?
N4 K1 K2 132.66(3) 2_666 2_766 ?
C35 K1 K2 65.51(3) . 2_766 ?
C16 K1 K2 141.47(2) 2_666 2_766 ?
C17 K1 K2 131.92(3) 2_666 2_766 ?
N12 K1 K2 115.18(2) . 2_766 ?
C36 K1 K2 104.02(2) . 2_766 ?
N5 K1 K1 39.24(2) . 2_666 ?
O2 K1 K1 102.25(3) . 2_666 ?
N11 K1 K1 116.92(3) . 2_666 ?
N5 K1 K1 36.32(2) 2_666 2_666 ?
N4 K1 K1 123.90(3) 2_666 2_666 ?
C35 K1 K1 121.83(3) . 2_666 ?
C16 K1 K1 102.88(3) 2_666 2_666 ?
C17 K1 K1 55.61(2) 2_666 2_666 ?
N12 K1 K1 85.00(2) . 2_666 ?
C36 K1 K1 100.32(3) . 2_666 ?
K2 K1 K1 83.387(10) 2_766 2_666 ?
N11 K2 O1 79.88(3) . 2_766 ?
N11 K2 N11 104.52(3) . 2_766 ?
O1 K2 N11 118.83(3) 2_766 2_766 ?
N11 K2 N5 140.66(4) . 2_766 ?
O1 K2 N5 67.01(3) 2_766 2_766 ?
N11 K2 N5 75.60(3) 2_766 2_766 ?
N11 K2 N6 127.54(3) . 2_766 ?
O1 K2 N6 142.91(3) 2_766 2_766 ?
N11 K2 N6 81.52(3) 2_766 2_766 ?
N5 K2 N6 91.70(3) 2_766 2_766 ?
N11 K2 C17 158.84(4) . 2_766 ?
O1 K2 C17 79.05(3) 2_766 2_766 ?
N11 K2 C17 84.08(3) 2_766 2_766 ?
N5 K2 C17 22.33(3) 2_766 2_766 ?
N6 K2 C17 72.33(3) 2_766 2_766 ?
N11 K2 O2 72.98(3) . . ?
O1 K2 O2 152.84(3) 2_766 . ?
N11 K2 O2 68.61(3) 2_766 . ?
N5 K2 O2 137.11(3) 2_766 . ?
N6 K2 O2 60.86(3) 2_766 . ?
C17 K2 O2 128.03(3) 2_766 . ?
N11 K2 C18 145.89(4) . 2_766 ?
O1 K2 C18 122.43(3) 2_766 2_766 ?
N11 K2 C18 87.49(3) 2_766 2_766 ?
N5 K2 C18 72.96(3) 2_766 2_766 ?
N6 K2 C18 21.67(3) 2_766 2_766 ?
C17 K2 C18 51.98(4) 2_766 2_766 ?
O2 K2 C18 82.46(3) . 2_766 ?
N11 K2 O3 82.43(3) . . ?
O1 K2 O3 112.98(3) 2_766 . ?
N11 K2 O3 128.16(3) 2_766 . ?
N5 K2 O3 129.22(3) 2_766 . ?
N6 K2 O3 56.90(3) 2_766 . ?
C17 K2 O3 107.72(3) 2_766 . ?
O2 K2 O3 64.72(3) . . ?
C18 K2 O3 65.58(3) 2_766 . ?
N11 K2 O2 69.70(3) . 2_766 ?
O1 K2 O2 55.01(3) 2_766 2_766 ?
N11 K2 O2 69.40(3) 2_766 2_766 ?
N5 K2 O2 74.00(3) 2_766 2_766 ?
N6 K2 O2 149.87(3) 2_766 2_766 ?
C17 K2 O2 96.31(3) 2_766 2_766 ?
O2 K2 O2 112.62(3) . 2_766 ?
C18 K2 O2 143.42(3) 2_766 2_766 ?
O3 K2 O2 150.86(3) . 2_766 ?
N11 K2 K2 54.75(3) . 2_766 ?
O1 K2 K2 105.56(3) 2_766 2_766 ?
N11 K2 K2 49.78(2) 2_766 2_766 ?
N5 K2 K2 113.59(3) 2_766 2_766 ?
N6 K2 K2 110.87(3) 2_766 2_766 ?
C17 K2 K2 130.43(3) 2_766 2_766 ?
O2 K2 K2 57.41(2) . 2_766 ?
C18 K2 K2 128.03(3) 2_766 2_766 ?
O3 K2 K2 114.66(3) . 2_766 ?
O2 K2 K2 55.21(2) 2_766 2_766 ?
N11 K2 C1 113.95(3) . 2_766 ?
O1 K2 C1 66.38(3) 2_766 2_766 ?
N11 K2 C1 141.30(3) 2_766 2_766 ?
N5 K2 C1 72.22(3) 2_766 2_766 ?
N6 K2 C1 78.56(3) 2_766 2_766 ?
C17 K2 C1 58.37(3) 2_766 2_766 ?
O2 K2 C1 126.06(3) . 2_766 ?
C18 K2 C1 63.00(3) 2_766 2_766 ?
O3 K2 C1 63.66(3) . 2_766 ?
O2 K2 C1 119.88(3) 2_766 2_766 ?
K2 K2 C1 168.11(3) 2_766 2_766 ?
N11 K2 H37 87.3(5) . . ?
O1 K2 H37 166.9(5) 2_766 . ?
N11 K2 H37 67.2(4) 2_766 . ?
N5 K2 H37 125.9(5) 2_766 . ?
N6 K2 H37 46.3(5) 2_766 . ?
C17 K2 H37 113.8(5) 2_766 . ?
O2 K2 H37 14.8(5) . . ?
C18 K2 H37 67.8(5) 2_766 . ?
O3 K2 H37 61.9(4) . . ?
O2 K2 H37 122.9(5) 2_766 . ?
K2 K2 H37 68.6(5) 2_766 . ?
C1 K2 H37 117.2(5) 2_766 . ?
N11 K2 H38 93.9(4) . . ?
O1 K2 H38 124.6(4) 2_766 . ?
N11 K2 H38 116.0(4) 2_766 . ?
N5 K2 H38 121.9(4) 2_766 . ?
N6 K2 H38 42.1(4) 2_766 . ?
C17 K2 H38 99.6(4) 2_766 . ?
O2 K2 H38 59.5(4) . . ?
C18 K2 H38 52.6(4) 2_766 . ?
O3 K2 H38 14.8(4) . . ?
O2 K2 H38 163.6(4) 2_766 . ?
K2 K2 H38 115.1(4) 2_766 . ?
C1 K2 H38 66.6(4) 2_766 . ?
H37 K2 H38 53.0(6) . . ?
C1 N1 C5 117.95(11) . . ?
C1 N1 Fe1 127.43(9) . . ?
C5 N1 Fe1 114.53(9) . . ?
C10 N2 C6 121.70(12) . . ?
C10 N2 Fe1 118.93(9) . . ?
C6 N2 Fe1 119.25(9) . . ?
C15 N3 C11 118.33(11) . . ?
C15 N3 Fe1 127.27(9) . . ?
C11 N3 Fe1 114.39(9) . . ?
C16 N4 K1 92.63(9) . 2_666 ?
C17 N5 K1 145.55(10) . . ?
C17 N5 K1 92.60(9) . 2_666 ?
K1 N5 K1 104.44(4) . 2_666 ?
C17 N5 K2 83.27(9) . 2_766 ?
K1 N5 K2 92.72(4) . 2_766 ?
K1 N5 K2 154.29(5) 2_666 2_766 ?
C18 N6 K2 84.02(9) . 2_766 ?
C19 N7 C23 117.82(11) . . ?
C19 N7 Fe2 127.89(9) . . ?
C23 N7 Fe2 114.27(9) . . ?
C24 N8 C28 121.16(11) . . ?
C24 N8 Fe2 119.25(9) . . ?
C28 N8 Fe2 119.58(9) . . ?
C33 N9 C29 117.64(11) . . ?
C33 N9 Fe2 127.70(9) . . ?
C29 N9 Fe2 114.46(9) . . ?
C35 N11 K2 127.34(10) . . ?
C35 N11 K1 91.12(9) . . ?
K2 N11 K1 105.53(4) . . ?
C35 N11 K2 155.64(10) . 2_766 ?
K2 N11 K2 75.47(3) . 2_766 ?
K1 N11 K2 89.98(3) . 2_766 ?
C36 N12 K1 84.57(9) . . ?
K2 O1 H34 131.0(16) 2_766 . ?
K2 O1 H35 117.2(14) 2_766 . ?
H34 O1 H35 104(2) . . ?
K1 O2 K2 97.62(3) . . ?
K1 O2 K2 85.82(3) . 2_766 ?
K2 O2 K2 67.38(3) . 2_766 ?
K1 O2 H36 110.1(16) . . ?
K2 O2 H36 120.9(16) . . ?
K2 O2 H36 64.0(16) 2_766 . ?
K1 O2 H37 140.5(16) . . ?
K2 O2 H37 69.7(16) . . ?
K2 O2 H37 119.6(16) 2_766 . ?
H36 O2 H37 108(2) . . ?
K2 O3 H38 71.2(15) . . ?
K2 O3 H39 131.1(16) . . ?
H38 O3 H39 104(2) . . ?
H40 O4 H41 102(2) . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.056

