# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_rk146a
_database_code_depnum_ccdc_archive 'CCDC 2288873'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[2,6-Bis(imidazo[1,2-a]pyridin-2-yl)pyridine]iron(II)ditetrafluoroborate acetonitrile solvate'
_chemical_formula_moiety         'C38 H26 Fe N10, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C40 H29 B2 F8 Fe N11'
_chemical_formula_weight         893.21
_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 0.0181 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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4421(3)
_cell_length_b                   12.9696(3)
_cell_length_c                   25.2174(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4069.31(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4286
_cell_measurement_temperature    119.99(17)
_cell_measurement_theta_max      73.14
_cell_measurement_theta_min      4.89
_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10690
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.791
_diffrn_reflns_theta_min         3.505
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3054
_reflns_number_total             4029
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1218P)²+5.7869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2281
_refine_special_details          
; 
 The asymmetric unit contains half a formula unit. There is: half a complex
 cation, with Fe1 lying on the C₂ axis 1/4, 3/4, z; a disordered solvent 
 site spanning the same C₂ axis; and, two BF₄⁻ half-anions that also 
 span C₂ axes. The solvent was refined over two orientations, whose 
 occupancies sum to 0.5. The fixed restraints listed below were applied to 
 the disordered solvent moieties.

 All non-H atoms except the disordered solvent were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34A-C35A
 1.48 with sigma of 0.02
 C34B-C35B
 1.48 with sigma of 0.02
 C35A-N36A
 1.15 with sigma of 0.02
 C35B-N36B
 1.15 with sigma of 0.02
 C34A-N36A
 2.63 with sigma of 0.02
 C34B-N36B
 2.63 with sigma of 0.02
3. Others
 Fixed Sof: B29(0.5) F30(0.5) F31(0.5) F32(0.5) F33(0.5) C35A(0.25) C34A(0.25)
 H34A(0.25) H34B(0.25) H34C(0.25) N36A(0.25) C34B(0.25) H34D(0.25) H34E(0.25)
 H34F(0.25) C35B(0.25) N36B(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25)
4.b Idealised Me refined as rotating group:
 C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.250000 0.750000 0.08604(3) 0.0283(3) Uani 1 2 d S T P . .
N2 N 0.3638(3) 0.6228(2) 0.08334(13) 0.0291(7) Uani 1 1 d . . . . .
C3 C 0.4520(3) 0.6243(3) 0.11397(17) 0.0328(9) Uani 1 1 d . . . . .
C4 C 0.5266(4) 0.5446(3) 0.1120(2) 0.0422(10) Uani 1 1 d . . . . .
H4 H 0.590288 0.547251 0.132730 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5066(4) 0.4619(4) 0.0794(2) 0.0450(11) Uani 1 1 d . . . . .
H5 H 0.555603 0.405720 0.078580 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4157(4) 0.4597(3) 0.0479(2) 0.0441(11) Uani 1 1 d . . . . .
H6 H 0.401326 0.402844 0.025166 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3455(4) 0.5440(3) 0.05045(18) 0.0348(9) Uani 1 1 d . . . . .
C8 C 0.4580(4) 0.7150(3) 0.14745(17) 0.0337(9) Uani 1 1 d . . . . .
N9 N 0.3731(3) 0.7843(3) 0.14604(14) 0.0315(7) Uani 1 1 d . . . . .
C10 C 0.3978(3) 0.8586(3) 0.18006(16) 0.0332(9) Uani 1 1 d . . . . .
C11 C 0.3424(4) 0.9483(3) 0.19528(19) 0.0430(11) Uani 1 1 d . . . . .
H11 H 0.273764 0.963319 0.180651 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3874(5) 1.0130(4) 0.2308(2) 0.0554(14) Uani 1 1 d . . . . .
H12 H 0.349808 1.073162 0.241671 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4909(5) 0.9916(4) 0.2522(2) 0.0599(15) Uani 1 1 d . . . . .
H13 H 0.522119 1.038463 0.276657 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5461(5) 0.9046(4) 0.2380(2) 0.0512(13) Uani 1 1 d . . . . .
H14 H 0.615164 0.890303 0.252374 0.061 Uiso 1 1 calc R U . . .
N15 N 0.4986(3) 0.8385(3) 0.20248(14) 0.0381(8) Uani 1 1 d . . . . .
C16 C 0.5355(4) 0.7468(3) 0.18160(18) 0.0377(10) Uani 1 1 d . . . . .
H16 H 0.601397 0.713069 0.189459 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2494(4) 0.5559(3) 0.01861(18) 0.0354(9) Uani 1 1 d . . . . .
N18 N 0.1859(3) 0.6421(2) 0.02714(14) 0.0306(7) Uani 1 1 d . . . . .
C19 C 0.1042(4) 0.6333(3) -0.00675(18) 0.0376(10) Uani 1 1 d . . . . .
C20 C 0.0148(4) 0.6963(3) -0.0157(2) 0.0437(11) Uani 1 1 d . . . . .
H20 H 0.005302 0.757820 0.004196 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0581(5) 0.6691(4) -0.0531(2) 0.0533(13) Uani 1 1 d . . . . .
H21 H -0.118627 0.712043 -0.059416 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0450(5) 0.5775(4) -0.0826(2) 0.0594(15) Uani 1 1 d . . . . .
H22 H -0.097375 0.558759 -0.108271 0.071 Uiso 1 1 calc R U . . .
C23 C 0.0413(5) 0.5163(4) -0.0748(2) 0.0569(15) Uani 1 1 d . . . . .
H23 H 0.050792 0.455384 -0.095155 0.068 Uiso 1 1 calc R U . . .
N24 N 0.1154(3) 0.5439(3) -0.03662(17) 0.0449(10) Uani 1 1 d . . . . .
C25 C 0.2086(4) 0.4956(4) -0.0206(2) 0.0455(11) Uani 1 1 d . . . . .
H25 H 0.238035 0.433277 -0.034067 0.055 Uiso 1 1 calc R U . . .
B26 B 0.750000 0.750000 0.0929(3) 0.0447(18) Uani 1 2 d S T P . .
F27 F 0.6621(3) 0.7308(3) 0.06149(14) 0.0638(9) Uani 1 1 d . . . . .
F28 F 0.7324(3) 0.8356(2) 0.12539(13) 0.0545(8) Uani 1 1 d . . . . .
B29 B 0.2298(16) 0.251(4) 0.1767(5) 0.052(6) Uani 0.5 1 d . . P A -1
F30 F 0.1180(6) 0.2641(5) 0.1762(3) 0.0680(19) Uani 0.5 1 d . . P A -1
F31 F 0.2770(17) 0.3329(18) 0.1544(9) 0.082(5) Uani 0.5 1 d . . P A -1
F32 F 0.2524(18) 0.1588(17) 0.1491(9) 0.082(6) Uani 0.5 1 d . . P A -1
F33 F 0.263(3) 0.243(3) 0.2294(2) 0.052(5) Uani 0.5 1 d . . P A -1
C35A C 0.8187(19) 0.3545(18) 0.1666(9) 0.059(6) Uiso 0.25 1 d D . P B 1
C34A C 0.901(3) 0.277(3) 0.1823(16) 0.098(11) Uiso 0.25 1 d D . P B 1
H34A H 0.914279 0.282156 0.220490 0.147 Uiso 0.25 1 calc R U P B 1
H34B H 0.967903 0.290514 0.162967 0.147 Uiso 0.25 1 calc R U P B 1
H34C H 0.875000 0.207774 0.173710 0.147 Uiso 0.25 1 calc R U P B 1
N36A N 0.752(2) 0.400(2) 0.1482(12) 0.096(8) Uiso 0.25 1 d D . P B 1
C34B C 0.857(3) 0.308(2) 0.1970(10) 0.080(8) Uiso 0.25 1 d D . P C 2
H34D H 0.826281 0.376216 0.204041 0.121 Uiso 0.25 1 calc R U P C 2
H34E H 0.935259 0.313188 0.194798 0.121 Uiso 0.25 1 calc R U P C 2
H34F H 0.837168 0.260731 0.225736 0.121 Uiso 0.25 1 calc R U P C 2
C35B C 0.812(3) 0.266(3) 0.1440(13) 0.115(13) Uiso 0.25 1 d D . P C 2
N36B N 0.7668(19) 0.1961(19) 0.1249(9) 0.077(6) Uiso 0.25 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.175(3) . ?
Fe1 N9 2.199(4) . ?
Fe1 N18 2.191(3) . ?
N2 C3 1.343(5) . ?
N2 C7 1.335(5) . ?
C3 C4 1.391(6) . ?
C3 C8 1.450(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(6) . ?
C7 C17 1.448(6) . ?
C8 N9 1.387(6) . ?
C8 C16 1.358(6) . ?
N9 C10 1.327(5) . ?
C10 C11 1.406(6) . ?
C10 N15 1.400(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.349(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.423(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(7) . ?
C14 H14 0.9500 . ?
C14 N15 1.374(6) . ?
N15 C16 1.379(5) . ?
C16 H16 0.9500 . ?
C17 N18 1.386(5) . ?
C17 C25 1.359(6) . ?
N18 C19 1.333(6) . ?
C19 C20 1.399(6) . ?
C19 N24 1.390(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.354(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.412(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.349(8) . ?
C23 H23 0.9500 . ?
C23 N24 1.380(6) . ?
N24 C25 1.379(6) . ?
C25 H25 0.9500 . ?
B26 F27 1.373(6) . ?
B26 F28 1.397(6) . ?
B29 F30 1.40(2) . ?
B29 F31 1.33(4) . ?
B29 F32 1.42(5) . ?
B29 F33 1.396(17) . ?
C35A C34A 1.488(16) . ?
C35A N36A 1.121(16) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C34B C35B 1.544(18) . ?
C35B N36B 1.177(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 176.42(18) 2_565 . ?
N2 Fe1 N9 73.84(13) . . ?
N2 Fe1 N9 108.75(12) . 2_565 ?
N2 Fe1 N18 74.41(12) . . ?
N2 Fe1 N18 103.08(12) . 2_565 ?
N9 Fe1 N9 93.03(19) 2_565 . ?
N18 Fe1 N9 148.15(12) . . ?
N18 Fe1 N9 94.79(13) . 2_565 ?
N18 Fe1 N18 94.64(19) . 2_565 ?
C3 N2 Fe1 120.2(3) . . ?
C7 N2 Fe1 119.3(3) . . ?
C7 N2 C3 120.5(3) . . ?
N2 C3 C4 120.9(4) . . ?
N2 C3 C8 112.9(3) . . ?
C4 C3 C8 126.2(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C7 117.8(4) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 121.3(4) . . ?
N2 C7 C17 113.8(4) . . ?
C6 C7 C17 124.9(4) . . ?
N9 C8 C3 118.2(4) . . ?
C16 C8 C3 130.7(4) . . ?
C16 C8 N9 111.1(4) . . ?
C8 N9 Fe1 114.6(3) . . ?
C10 N9 Fe1 138.9(3) . . ?
C10 N9 C8 106.1(4) . . ?
N9 C10 C11 131.6(4) . . ?
N9 C10 N15 109.5(4) . . ?
N15 C10 C11 118.9(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 N15 117.9(5) . . ?
N15 C14 H14 121.1 . . ?
C14 N15 C10 122.2(4) . . ?
C14 N15 C16 130.1(4) . . ?
C16 N15 C10 107.7(3) . . ?
C8 C16 N15 105.5(4) . . ?
C8 C16 H16 127.2 . . ?
N15 C16 H16 127.2 . . ?
N18 C17 C7 118.1(4) . . ?
C25 C17 C7 130.5(4) . . ?
C25 C17 N18 111.4(4) . . ?
C17 N18 Fe1 114.4(3) . . ?
C19 N18 Fe1 140.1(3) . . ?
C19 N18 C17 105.4(3) . . ?
N18 C19 C20 131.3(4) . . ?
N18 C19 N24 110.0(4) . . ?
N24 C19 C20 118.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 N24 118.8(5) . . ?
N24 C23 H23 120.6 . . ?
C23 N24 C19 121.8(4) . . ?
C25 N24 C19 107.7(4) . . ?
C25 N24 C23 130.4(4) . . ?
C17 C25 N24 105.4(4) . . ?
C17 C25 H25 127.3 . . ?
N24 C25 H25 127.3 . . ?
F27 B26 F27 109.5(7) 2_665 . ?
F27 B26 F28 110.9(2) . . ?
F27 B26 F28 108.64(19) . 2_665 ?
F28 B26 F28 108.2(6) 2_665 . ?
F30 B29 F32 107(3) . . ?
F31 B29 F30 110(3) . . ?
F31 B29 F32 112.2(14) . . ?
F31 B29 F33 109(3) . . ?
F33 B29 F30 108.3(16) . . ?
F33 B29 F32 110(3) . . ?
N36A C35A C34A 168(3) . . ?
C35A C34A H34A 109.5 . . ?
C35A C34A H34B 109.5 . . ?
C35A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C35B C34B H34D 109.5 . . ?
C35B C34B H34E 109.5 . . ?
C35B C34B H34F 109.5 . . ?
N36B C35B C34B 143(3) . . ?

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
Fe1 N2 C3 C4 -178.7(3) . . . . ?
Fe1 N2 C3 C8 1.5(5) . . . . ?
Fe1 N2 C7 C6 -179.1(3) . . . . ?
Fe1 N2 C7 C17 1.6(5) . . . . ?
Fe1 N9 C10 C11 7.7(8) . . . . ?
Fe1 N9 C10 N15 -171.6(3) . . . . ?
Fe1 N18 C19 C20 -4.8(9) . . . . ?
Fe1 N18 C19 N24 175.6(3) . . . . ?
N2 C3 C4 C5 -2.4(7) . . . . ?
N2 C3 C8 N9 2.9(6) . . . . ?
N2 C3 C8 C16 -176.6(5) . . . . ?
N2 C7 C17 N18 -3.0(6) . . . . ?
N2 C7 C17 C25 176.0(5) . . . . ?
C3 N2 C7 C6 1.8(6) . . . . ?
C3 N2 C7 C17 -177.6(4) . . . . ?
C3 C4 C5 C6 2.2(8) . . . . ?
C3 C8 N9 Fe1 -5.8(5) . . . . ?
C3 C8 N9 C10 179.5(4) . . . . ?
C3 C8 C16 N15 179.8(4) . . . . ?
C4 C3 C8 N9 -176.8(4) . . . . ?
C4 C3 C8 C16 3.6(8) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C6 C7 N2 -1.9(7) . . . . ?
C5 C6 C7 C17 177.4(5) . . . . ?
C6 C7 C17 N18 177.7(4) . . . . ?
C6 C7 C17 C25 -3.3(8) . . . . ?
C7 N2 C3 C4 0.4(6) . . . . ?
C7 N2 C3 C8 -179.4(4) . . . . ?
C7 C17 N18 Fe1 3.0(5) . . . . ?
C7 C17 N18 C19 -179.8(4) . . . . ?
C7 C17 C25 N24 179.7(5) . . . . ?
C8 C3 C4 C5 177.4(5) . . . . ?
C8 N9 C10 C11 -179.6(5) . . . . ?
C8 N9 C10 N15 1.1(5) . . . . ?
N9 C8 C16 N15 0.2(5) . . . . ?
N9 C10 C11 C12 -178.9(5) . . . . ?
N9 C10 N15 C14 178.0(4) . . . . ?
N9 C10 N15 C16 -1.0(5) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C10 N15 C16 C8 0.5(5) . . . . ?
C11 C10 N15 C14 -1.4(7) . . . . ?
C11 C10 N15 C16 179.6(4) . . . . ?
C11 C12 C13 C14 -1.2(10) . . . . ?
C12 C13 C14 N15 0.1(9) . . . . ?
C13 C14 N15 C10 1.2(8) . . . . ?
C13 C14 N15 C16 179.9(5) . . . . ?
C14 N15 C16 C8 -178.5(5) . . . . ?
N15 C10 C11 C12 0.2(7) . . . . ?
C16 C8 N9 Fe1 173.9(3) . . . . ?
C16 C8 N9 C10 -0.8(5) . . . . ?
C17 N18 C19 C20 179.2(5) . . . . ?
C17 N18 C19 N24 -0.4(5) . . . . ?
N18 C17 C25 N24 -1.2(6) . . . . ?
N18 C19 C20 C21 -179.6(5) . . . . ?
N18 C19 N24 C23 179.9(5) . . . . ?
N18 C19 N24 C25 -0.3(6) . . . . ?
C19 C20 C21 C22 0.4(9) . . . . ?
C19 N24 C25 C17 0.9(6) . . . . ?
C20 C19 N24 C23 0.3(8) . . . . ?
C20 C19 N24 C25 -179.9(5) . . . . ?
C20 C21 C22 C23 -1.0(10) . . . . ?
C21 C22 C23 N24 1.2(10) . . . . ?
C22 C23 N24 C19 -0.9(9) . . . . ?
C22 C23 N24 C25 179.4(6) . . . . ?
C23 N24 C25 C17 -179.4(6) . . . . ?
N24 C19 C20 C21 -0.1(7) . . . . ?
C25 C17 N18 Fe1 -176.2(3) . . . . ?
C25 C17 N18 C19 1.0(5) . . . . ?
C34B C35B N36B C35B 78(6) . . . 2_655 ?
C34B C35B N36B N36B 121(8) . . . 2_655 ?
C35B C35B N36B N36B 44(3) 2_655 . . 2_655 ?
N36B C35B N36B C35B -44(3) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_146ameoh
_database_code_depnum_ccdc_archive 'CCDC 2288876'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_vrf_PLAT420_global              
;
PROBLEM: D-H Bond Without Acceptor  O61A---H61A      
RESPONSE: The missing hydrogen bond  is from one of four partial methanol 
molecules modelled in a disordered solvent site. The absence of a hydrogen 
bond acceptor for O(61A) might imply the disorder model is incomplete, 
but it\^a\/E?s the best we can do.  
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[2,6-Bis(imidazo[1,2-a]pyridin-2-yl)pyridine]iron(II)ditetrafluoroborate methanol (1.5/1.41) solvate'
_chemical_formula_moiety         'C38 H26 Fe N10, 2(B F4), 1.5(C H4 O)'
_chemical_formula_sum            'C39.50 H32 B2 F8 Fe N10 O1.50'
_chemical_formula_weight         900.22
_chemical_absolute_configuration ?
_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 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.2181(6)
_cell_length_b                   12.4550(2)
_cell_length_c                   12.9419(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4064.94(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.62
_cell_measurement_theta_min      4.90
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10785
_diffrn_reflns_point_group_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.650
_diffrn_reflns_theta_min         3.505
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.445
_reflns_Friedel_fraction_full    0.490
_reflns_Friedel_fraction_max     0.476
_reflns_number_gt                5723
_reflns_number_total             6058
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.498(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0995P)²+1.8975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          
;
 Refined as a 2-component inversion twin.

 The orthorhombic unit cell dimensions are the same as for rk146a_r (high-
 spin MeNO2 solvate of the same complex, in the centrosymmetric space group 
 Pccn). However, attempts to refine this structure using that model were 
 unsuccessful. A PLATON analysis of this refinement (in Pna21) noted a 
 non-crystallographic approximate inversion centre, but suggested this 
 choice of space group was correct.

 The asymmetric unit contains one complex cation and two BF₄⁻ anions, 
 which are crystallographically ordered, and a disordered region of solvent
 that was modelled with four partial methanol environments whose occupancies
 sum to 1.5. The partial solvent molecules were treated with the refined 
 bond length restraint listed below. All crystallographically ordered non-H
 atoms were refined anisotropically, and H atoms were placed in calculated
 positions and refined using a riding model. The highest residual Fourier 
 peak of +1.1 e.Å⁻³ is associated with one of the BF₄⁻ ions, and
 may indicate a small degree of unmodelled disorder in that residue.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.502(7)
 0.498(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C60A-O61A = C60B-O61B = C62A-O63A = C62B-O63B
 1.42206 with sigma of 0.01
4. Others
 Fixed Sof: C60A(0.5) H60A(0.5) H60B(0.5) H60C(0.5) O61A(0.5) H61A(0.5)
 C62A(0.35) H62A(0.35) H62B(0.35) H62C(0.35) O63A(0.35) H63A(0.35) C60B(0.35)
 H60D(0.35) H60E(0.35) H60F(0.35) O61B(0.35) H61B(0.35) C62B(0.3) H62D(0.3)
 H62E(0.3) H62F(0.3) O63B(0.3) H63B(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C44(H44), C45(H45),
 C46(H46), C47(H47), C49(H49)
5.b Idealised Me refined as rotating group:
 C60A(H60A,H60B,H60C), C62A(H62A,H62B,H62C), C60B(H60D,H60E,H60F), C62B(H62D,
 H62E,H62F)
5.c Idealised tetrahedral OH refined as rotating group:
 O61A(H61A), O63A(H63A), O61B(H61B), O63B(H63B)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.83537(2) 0.73852(5) 0.83743(8) 0.02100(18) Uani 1 1 d . . . . .
N2 N 0.83042(15) 0.6236(3) 0.9631(3) 0.0229(8) Uani 1 1 d . . . . .
C3 C 0.86106(19) 0.5354(4) 0.9633(4) 0.0240(10) Uani 1 1 d . . . . .
C4 C 0.8579(2) 0.4599(4) 1.0424(4) 0.0308(11) Uani 1 1 d . . . . .
H4 H 0.879080 0.396906 1.040830 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8233(2) 0.4784(5) 1.1234(5) 0.0352(12) Uani 1 1 d . . . . .
H5 H 0.821255 0.428502 1.178757 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7917(2) 0.5692(4) 1.1242(4) 0.0322(11) Uani 1 1 d . . . . .
H6 H 0.768043 0.583045 1.179750 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7956(2) 0.6397(4) 1.0409(4) 0.0263(9) Uani 1 1 d . . . . .
C8 C 0.89726(19) 0.5312(4) 0.8747(4) 0.0245(10) Uani 1 1 d . . . . .
N9 N 0.89607(15) 0.6167(3) 0.8062(3) 0.0239(8) Uani 1 1 d . . . . .
C10 C 0.93191(18) 0.5938(4) 0.7340(4) 0.0262(10) Uani 1 1 d . . . . .
C11 C 0.9475(2) 0.6495(5) 0.6454(5) 0.0346(12) Uani 1 1 d . . . . .
H11 H 0.931529 0.716323 0.628522 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9855(2) 0.6074(5) 0.5837(5) 0.0449(15) Uani 1 1 d . . . . .
H12 H 0.996665 0.645329 0.523768 0.054 Uiso 1 1 calc R U . . .
C13 C 1.0089(3) 0.5064(6) 0.6084(6) 0.0498(17) Uani 1 1 d . . . . .
H13 H 1.035540 0.477721 0.564487 0.060 Uiso 1 1 calc R U . . .
C14 C 0.9939(2) 0.4514(5) 0.6922(5) 0.0437(15) Uani 1 1 d . . . . .
H14 H 1.009797 0.384274 0.708342 0.052 Uiso 1 1 calc R U . . .
N15 N 0.95499(17) 0.4943(4) 0.7546(4) 0.0309(10) Uani 1 1 d . . . . .
C16 C 0.93281(18) 0.4555(4) 0.8459(5) 0.0283(10) Uani 1 1 d . . . . .
H16 H 0.940885 0.390230 0.880339 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7638(2) 0.7352(4) 1.0272(4) 0.0265(11) Uani 1 1 d . . . . .
N18 N 0.77327(16) 0.7992(3) 0.9414(3) 0.0254(8) Uani 1 1 d . . . . .
C19 C 0.73890(19) 0.8807(4) 0.9499(4) 0.0279(10) Uani 1 1 d . . . . .
C20 C 0.7302(2) 0.9710(4) 0.8857(5) 0.0339(12) Uani 1 1 d . . . . .
H20 H 0.750941 0.981628 0.825332 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6917(2) 1.0419(5) 0.9116(5) 0.0399(13) Uani 1 1 d . . . . .
H21 H 0.685520 1.102446 0.868618 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6605(2) 1.0275(5) 1.0023(6) 0.0425(14) Uani 1 1 d . . . . .
H22 H 0.633736 1.078310 1.019318 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6687(2) 0.9423(5) 1.0637(5) 0.0384(14) Uani 1 1 d . . . . .
H23 H 0.648288 0.932742 1.124719 0.046 Uiso 1 1 calc R U . . .
N24 N 0.70732(18) 0.8688(4) 1.0369(4) 0.0317(9) Uani 1 1 d . . . . .
C25 C 0.7232(2) 0.7752(4) 1.0860(5) 0.0327(11) Uani 1 1 d . . . . .
H25 H 0.708999 0.745205 1.147549 0.039 Uiso 1 1 calc R U . . .
N26 N 0.83479(15) 0.8499(3) 0.7083(3) 0.0226(8) Uani 1 1 d . . . . .
C27 C 0.80325(18) 0.8305(4) 0.6266(4) 0.0260(10) Uani 1 1 d . . . . .
C28 C 0.8024(2) 0.8984(4) 0.5419(4) 0.0322(11) Uani 1 1 d . . . . .
H28 H 0.780559 0.883111 0.483970 0.039 Uiso 1 1 calc R U . . .
C29 C 0.8341(2) 0.9888(5) 0.5435(5) 0.0342(12) Uani 1 1 d . . . . .
H29 H 0.834329 1.036215 0.486036 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8657(2) 1.0105(4) 0.6287(5) 0.0323(11) Uani 1 1 d . . . . .
H30 H 0.886687 1.073702 0.631587 0.039 Uiso 1 1 calc R U . . .
C31 C 0.86572(18) 0.9374(4) 0.7098(4) 0.0250(10) Uani 1 1 d . . . . .
C32 C 0.7715(2) 0.7330(4) 0.6384(5) 0.0273(11) Uani 1 1 d . . . . .
N33 N 0.77894(15) 0.6710(3) 0.7259(3) 0.0248(8) Uani 1 1 d . . . . .
C34 C 0.74622(19) 0.5881(4) 0.7160(4) 0.0275(10) Uani 1 1 d . . . . .
C35 C 0.7375(2) 0.4988(4) 0.7816(5) 0.0312(11) Uani 1 1 d . . . . .
H35 H 0.756219 0.491048 0.844770 0.037 Uiso 1 1 calc R U . . .
C36 C 0.7012(2) 0.4246(5) 0.7508(5) 0.0380(12) Uani 1 1 d . . . . .
H36 H 0.694720 0.364120 0.793694 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6730(2) 0.4344(5) 0.6574(5) 0.0402(14) Uani 1 1 d . . . . .
H37 H 0.647821 0.381120 0.638484 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6815(2) 0.5199(5) 0.5942(5) 0.0391(13) Uani 1 1 d . . . . .
H38 H 0.662818 0.526817 0.530821 0.047 Uiso 1 1 calc R U . . .
N39 N 0.71800(17) 0.5962(4) 0.6241(4) 0.0332(10) Uani 1 1 d . . . . .
C40 C 0.7342(2) 0.6890(5) 0.5755(5) 0.0342(12) Uani 1 1 d . . . . .
H40 H 0.721789 0.716534 0.511440 0.041 Uiso 1 1 calc R U . . .
C41 C 0.89791(18) 0.9454(4) 0.8030(4) 0.0256(10) Uani 1 1 d . . . . .
N42 N 0.89520(15) 0.8613(3) 0.8745(3) 0.0249(8) Uani 1 1 d . . . . .
C43 C 0.92827(19) 0.8885(4) 0.9504(4) 0.0248(10) Uani 1 1 d . . . . .
C44 C 0.9422(2) 0.8342(5) 1.0418(4) 0.0317(11) Uani 1 1 d . . . . .
H44 H 0.928676 0.764539 1.055931 0.038 Uiso 1 1 calc R U . . .
C45 C 0.9757(2) 0.8844(5) 1.1100(5) 0.0419(14) Uani 1 1 d . . . . .
H45 H 0.985171 0.849619 1.172610 0.050 Uiso 1 1 calc R U . . .
C46 C 0.9964(3) 0.9880(6) 1.0877(6) 0.0423(14) Uani 1 1 d . . . . .
H46 H 1.018535 1.022568 1.136941 0.051 Uiso 1 1 calc R U . . .
C47 C 0.9851(2) 1.0384(5) 0.9974(5) 0.0363(12) Uani 1 1 d . . . . .
H47 H 1.000059 1.106501 0.981728 0.044 Uiso 1 1 calc R U . . .
N48 N 0.95147(17) 0.9883(3) 0.9292(4) 0.0284(9) Uani 1 1 d . . . . .
C49 C 0.93210(18) 1.0224(3) 0.8360(5) 0.0269(9) Uani 1 1 d . . . . .
H49 H 0.940844 1.087223 0.801167 0.032 Uiso 1 1 calc R U . . .
B50 B 0.9243(3) 0.7713(7) 0.3494(7) 0.0514(19) Uani 1 1 d . . . . .
F51 F 0.9004(3) 0.7504(4) 0.4395(5) 0.0717(15) Uani 1 1 d . . . . .
F52 F 0.97862(14) 0.7514(3) 0.3500(4) 0.0512(10) Uani 1 1 d . . . . .
F53 F 0.92091(19) 0.8858(3) 0.3350(4) 0.0669(11) Uani 1 1 d . . . . .
F54 F 0.9008(2) 0.7294(4) 0.2644(4) 0.0637(13) Uani 1 1 d . . . . .
B55 B 0.8451(2) 0.2346(5) 0.8388(7) 0.0327(11) Uani 1 1 d . . . . .
F56 F 0.87725(16) 0.2518(3) 0.7525(3) 0.0424(9) Uani 1 1 d . . . . .
F57 F 0.87676(15) 0.2190(3) 0.9256(3) 0.0430(8) Uani 1 1 d . . . . .
F58 F 0.81389(14) 0.1448(3) 0.8216(3) 0.0495(9) Uani 1 1 d . . . . .
F59 F 0.81216(14) 0.3214(3) 0.8558(3) 0.0494(10) Uani 1 1 d . . . . .
C60A C 0.5736(6) 0.7467(11) 0.9478(14) 0.056(4) Uiso 0.5 1 d D . P A 1
H60A H 0.578455 0.753629 1.022652 0.083 Uiso 0.5 1 calc R U P A 1
H60B H 0.550524 0.685149 0.933293 0.083 Uiso 0.5 1 calc R U P A 1
H60C H 0.557226 0.812246 0.920685 0.083 Uiso 0.5 1 calc R U P A 1
O61A O 0.6230(4) 0.7309(9) 0.9004(10) 0.055(3) Uiso 0.5 1 d D . P A 1
H61A H 0.619847 0.685835 0.852499 0.066 Uiso 0.5 1 calc R U P A 1
C62A C 0.5926(8) 0.6625(15) 0.7359(18) 0.053(5) Uiso 0.35 1 d D . P B 3
H62A H 0.611324 0.593560 0.735447 0.079 Uiso 0.35 1 calc R U P B 3
H62B H 0.584104 0.683520 0.664863 0.079 Uiso 0.35 1 calc R U P B 3
H62C H 0.559782 0.655636 0.775878 0.079 Uiso 0.35 1 calc R U P B 3
O63A O 0.6258(8) 0.7429(14) 0.7822(17) 0.068(5) Uiso 0.35 1 d D . P B 3
H63A H 0.633701 0.724236 0.842681 0.081 Uiso 0.35 1 calc R U P B 3
C60B C 0.5783(10) 0.882(2) 0.835(2) 0.084(7) Uiso 0.35 1 d D . P C 2
H60D H 0.578009 0.960546 0.834999 0.126 Uiso 0.35 1 calc R U P C 2
H60E H 0.568875 0.855744 0.765709 0.126 Uiso 0.35 1 calc R U P C 2
H60F H 0.613797 0.856110 0.853050 0.126 Uiso 0.35 1 calc R U P C 2
O61B O 0.5415(4) 0.8436(9) 0.9067(10) 0.039(3) Uiso 0.35 1 d D . P C 2
H61B H 0.535102 0.891773 0.950401 0.047 Uiso 0.35 1 calc R U P C 2
C62B C 0.6117(12) 0.6877(17) 0.810(3) 0.068(8) Uiso 0.3 1 d D . P D 4
H62D H 0.644706 0.646082 0.810733 0.103 Uiso 0.3 1 calc R U P D 4
H62E H 0.593092 0.675830 0.744733 0.103 Uiso 0.3 1 calc R U P D 4
H62F H 0.589136 0.664737 0.867685 0.103 Uiso 0.3 1 calc R U P D 4
O63B O 0.6240(8) 0.8010(15) 0.821(2) 0.074(5) Uiso 0.3 1 d D . P D 4
H63B H 0.612933 0.834473 0.769052 0.089 Uiso 0.3 1 calc R U P D 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.171(4) . ?
Fe1 N9 2.193(4) . ?
Fe1 N18 2.199(4) . ?
Fe1 N26 2.171(4) . ?
Fe1 N33 2.194(4) . ?
Fe1 N42 2.201(4) . ?
N2 C3 1.343(6) . ?
N2 C7 1.351(7) . ?
C3 C4 1.393(7) . ?
C3 C8 1.467(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(7) . ?
C7 C17 1.445(7) . ?
C8 N9 1.385(6) . ?
C8 C16 1.353(7) . ?
N9 C10 1.331(6) . ?
C10 C11 1.397(8) . ?
C10 N15 1.395(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.425(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.337(9) . ?
C14 H14 0.9500 . ?
C14 N15 1.380(7) . ?
N15 C16 1.393(7) . ?
C16 H16 0.9500 . ?
C17 N18 1.388(7) . ?
C17 C25 1.368(8) . ?
N18 C19 1.340(6) . ?
C19 C20 1.415(7) . ?
C19 N24 1.387(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.353(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.426(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.342(9) . ?
C23 H23 0.9500 . ?
C23 N24 1.381(7) . ?
N24 C25 1.387(7) . ?
C25 H25 0.9500 . ?
N26 C27 1.345(6) . ?
N26 C31 1.341(6) . ?
C27 C28 1.385(7) . ?
C27 C32 1.461(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(7) . ?
C31 C41 1.458(7) . ?
C32 N33 1.384(7) . ?
C32 C40 1.361(8) . ?
N33 C34 1.329(6) . ?
C34 C35 1.415(7) . ?
C34 N39 1.391(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.360(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.408(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.360(9) . ?
C38 H38 0.9500 . ?
C38 N39 1.378(7) . ?
N39 C40 1.378(7) . ?
C40 H40 0.9500 . ?
C41 N42 1.399(6) . ?
C41 C49 1.359(7) . ?
N42 C43 1.332(6) . ?
C43 C44 1.407(7) . ?
C43 N48 1.400(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.421(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.357(9) . ?
C47 H47 0.9500 . ?
C47 N48 1.374(7) . ?
N48 C49 1.369(7) . ?
C49 H49 0.9500 . ?
B50 F51 1.338(11) . ?
B50 F52 1.393(9) . ?
B50 F53 1.440(10) . ?
B50 F54 1.355(10) . ?
B55 F56 1.398(9) . ?
B55 F57 1.392(9) . ?
B55 F58 1.385(7) . ?
B55 F59 1.380(6) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60A O61A 1.402(15) . ?
O61A H61A 0.8400 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C62A O63A 1.436(17) . ?
O63A H63A 0.8400 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C60B O61B 1.398(18) . ?
O61B H61B 0.8400 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C62B O63B 1.452(18) . ?
O63B H63B 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 73.84(15) . . ?
N2 Fe1 N18 74.16(16) . . ?
N2 Fe1 N26 175.96(14) . . ?
N2 Fe1 N33 101.71(16) . . ?
N2 Fe1 N42 109.53(16) . . ?
N9 Fe1 N18 147.96(16) . . ?
N9 Fe1 N33 93.82(15) . . ?
N9 Fe1 N42 92.44(14) . . ?
N18 Fe1 N42 96.67(16) . . ?
N26 Fe1 N9 107.76(15) . . ?
N26 Fe1 N18 104.27(15) . . ?
N26 Fe1 N33 74.58(16) . . ?
N26 Fe1 N42 74.26(16) . . ?
N33 Fe1 N18 94.13(15) . . ?
N33 Fe1 N42 148.66(17) . . ?
C3 N2 Fe1 120.5(3) . . ?
C3 N2 C7 119.7(4) . . ?
C7 N2 Fe1 119.8(3) . . ?
N2 C3 C4 121.3(5) . . ?
N2 C3 C8 112.7(4) . . ?
C4 C3 C8 125.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 118.0(5) . . ?
C7 C6 H6 121.0 . . ?
N2 C7 C6 121.8(5) . . ?
N2 C7 C17 113.1(5) . . ?
C6 C7 C17 125.0(5) . . ?
N9 C8 C3 117.3(4) . . ?
C16 C8 C3 130.8(5) . . ?
C16 C8 N9 111.9(5) . . ?
C8 N9 Fe1 115.4(3) . . ?
C10 N9 Fe1 138.7(3) . . ?
C10 N9 C8 105.6(4) . . ?
N9 C10 C11 131.4(5) . . ?
N9 C10 N15 109.9(4) . . ?
N15 C10 C11 118.7(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 N15 118.5(6) . . ?
N15 C14 H14 120.8 . . ?
C14 N15 C10 122.0(5) . . ?
C14 N15 C16 130.4(5) . . ?
C16 N15 C10 107.6(4) . . ?
C8 C16 N15 105.0(4) . . ?
C8 C16 H16 127.5 . . ?
N15 C16 H16 127.5 . . ?
N18 C17 C7 118.3(5) . . ?
C25 C17 C7 130.3(5) . . ?
C25 C17 N18 111.4(5) . . ?
C17 N18 Fe1 114.5(3) . . ?
C19 N18 Fe1 140.5(4) . . ?
C19 N18 C17 104.9(4) . . ?
N18 C19 C20 130.9(5) . . ?
N18 C19 N24 110.9(4) . . ?
N24 C19 C20 118.2(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 N24 119.0(6) . . ?
N24 C23 H23 120.5 . . ?
C23 N24 C19 122.5(5) . . ?
C23 N24 C25 130.3(5) . . ?
C25 N24 C19 107.2(4) . . ?
C17 C25 N24 105.5(5) . . ?
C17 C25 H25 127.2 . . ?
N24 C25 H25 127.2 . . ?
C27 N26 Fe1 119.6(3) . . ?
C31 N26 Fe1 120.3(3) . . ?
C31 N26 C27 120.1(4) . . ?
N26 C27 C28 121.4(5) . . ?
N26 C27 C32 113.0(5) . . ?
C28 C27 C32 125.6(5) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.5(5) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.3(5) . . ?
C31 C30 H30 120.9 . . ?
N26 C31 C30 121.5(5) . . ?
N26 C31 C41 113.0(4) . . ?
C30 C31 C41 125.5(5) . . ?
N33 C32 C27 118.4(5) . . ?
C40 C32 C27 130.6(5) . . ?
C40 C32 N33 111.0(5) . . ?
C32 N33 Fe1 114.4(3) . . ?
C34 N33 Fe1 139.8(4) . . ?
C34 N33 C32 105.7(4) . . ?
N33 C34 C35 130.5(5) . . ?
N33 C34 N39 110.1(5) . . ?
N39 C34 C35 119.3(5) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.6(5) . . ?
C36 C35 H35 121.2 . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.2(6) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(5) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.8 . . ?
C37 C38 N39 118.5(6) . . ?
N39 C38 H38 120.8 . . ?
C38 N39 C34 122.1(5) . . ?
C40 N39 C34 107.5(4) . . ?
C40 N39 C38 130.4(5) . . ?
C32 C40 N39 105.7(5) . . ?
C32 C40 H40 127.2 . . ?
N39 C40 H40 127.2 . . ?
N42 C41 C31 118.0(4) . . ?
C49 C41 C31 131.4(5) . . ?
C49 C41 N42 110.6(5) . . ?
C41 N42 Fe1 114.1(3) . . ?
C43 N42 Fe1 140.1(3) . . ?
C43 N42 C41 105.5(4) . . ?
N42 C43 C44 130.8(5) . . ?
N42 C43 N48 110.1(4) . . ?
N48 C43 C44 119.1(5) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.3(5) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(6) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.9 . . ?
C46 C47 N48 118.2(5) . . ?
N48 C47 H47 120.9 . . ?
C47 N48 C43 122.4(5) . . ?
C49 N48 C43 107.4(4) . . ?
C49 N48 C47 130.2(5) . . ?
C41 C49 N48 106.5(4) . . ?
C41 C49 H49 126.8 . . ?
N48 C49 H49 126.8 . . ?
F51 B50 F52 113.8(8) . . ?
F51 B50 F53 106.2(7) . . ?
F51 B50 F54 115.9(6) . . ?
F52 B50 F53 103.6(6) . . ?
F54 B50 F52 111.5(7) . . ?
F54 B50 F53 104.5(7) . . ?
F57 B55 F56 109.5(4) . . ?
F58 B55 F56 108.9(6) . . ?
F58 B55 F57 110.1(6) . . ?
F59 B55 F56 110.9(6) . . ?
F59 B55 F57 109.0(6) . . ?
F59 B55 F58 108.5(4) . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
O61A C60A H60A 109.5 . . ?
O61A C60A H60B 109.5 . . ?
O61A C60A H60C 109.5 . . ?
C60A O61A H61A 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
O63A C62A H62A 109.5 . . ?
O63A C62A H62B 109.5 . . ?
O63A C62A H62C 109.5 . . ?
C62A O63A H63A 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
O61B C60B H60D 109.5 . . ?
O61B C60B H60E 109.5 . . ?
O61B C60B H60F 109.5 . . ?
C60B O61B H61B 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
O63B C62B H62D 109.5 . . ?
O63B C62B H62E 109.5 . . ?
O63B C62B H62F 109.5 . . ?
C62B O63B H63B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C3 C4 -179.0(4) . . . . ?
Fe1 N2 C3 C8 2.3(5) . . . . ?
Fe1 N2 C7 C6 -178.8(4) . . . . ?
Fe1 N2 C7 C17 1.6(6) . . . . ?
Fe1 N9 C10 C11 5.1(9) . . . . ?
Fe1 N9 C10 N15 -172.9(4) . . . . ?
Fe1 N18 C19 C20 -1.6(10) . . . . ?
Fe1 N18 C19 N24 177.3(4) . . . . ?
Fe1 N26 C27 C28 -178.8(4) . . . . ?
Fe1 N26 C27 C32 1.2(5) . . . . ?
Fe1 N26 C31 C30 -179.3(4) . . . . ?
Fe1 N26 C31 C41 0.8(5) . . . . ?
Fe1 N33 C34 C35 -4.4(9) . . . . ?
Fe1 N33 C34 N39 176.2(4) . . . . ?
Fe1 N42 C43 C44 8.5(9) . . . . ?
Fe1 N42 C43 N48 -171.9(4) . . . . ?
N2 C3 C4 C5 -1.7(8) . . . . ?
N2 C3 C8 N9 1.4(6) . . . . ?
N2 C3 C8 C16 -178.0(5) . . . . ?
N2 C7 C17 N18 -2.1(7) . . . . ?
N2 C7 C17 C25 176.8(6) . . . . ?
C3 N2 C7 C6 2.5(7) . . . . ?
C3 N2 C7 C17 -177.2(4) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C3 C8 N9 Fe1 -4.3(5) . . . . ?
C3 C8 N9 C10 -179.9(4) . . . . ?
C3 C8 C16 N15 179.0(5) . . . . ?
C4 C3 C8 N9 -177.2(5) . . . . ?
C4 C3 C8 C16 3.4(9) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
C5 C6 C7 N2 -2.7(8) . . . . ?
C5 C6 C7 C17 177.0(5) . . . . ?
C6 C7 C17 N18 178.2(5) . . . . ?
C6 C7 C17 C25 -2.9(10) . . . . ?
C7 N2 C3 C4 -0.3(7) . . . . ?
C7 N2 C3 C8 -179.0(4) . . . . ?
C7 C17 N18 Fe1 1.6(6) . . . . ?
C7 C17 N18 C19 -179.3(5) . . . . ?
C7 C17 C25 N24 179.8(6) . . . . ?
C8 C3 C4 C5 176.8(5) . . . . ?
C8 N9 C10 C11 179.1(6) . . . . ?
C8 N9 C10 N15 1.1(5) . . . . ?
N9 C8 C16 N15 -0.4(6) . . . . ?
N9 C10 C11 C12 -179.8(6) . . . . ?
N9 C10 N15 C14 -179.4(5) . . . . ?
N9 C10 N15 C16 -1.4(6) . . . . ?
C10 C11 C12 C13 0.9(10) . . . . ?
C10 N15 C16 C8 1.1(6) . . . . ?
C11 C10 N15 C14 2.4(8) . . . . ?
C11 C10 N15 C16 -179.7(5) . . . . ?
C11 C12 C13 C14 0.0(11) . . . . ?
C12 C13 C14 N15 0.3(11) . . . . ?
C13 C14 N15 C10 -1.5(9) . . . . ?
C13 C14 N15 C16 -179.0(6) . . . . ?
C14 N15 C16 C8 178.8(6) . . . . ?
N15 C10 C11 C12 -2.0(8) . . . . ?
C16 C8 N9 Fe1 175.2(3) . . . . ?
C16 C8 N9 C10 -0.5(6) . . . . ?
C17 N18 C19 C20 179.8(6) . . . . ?
C17 N18 C19 N24 -1.4(6) . . . . ?
N18 C17 C25 N24 -1.2(6) . . . . ?
N18 C19 C20 C21 179.0(6) . . . . ?
N18 C19 N24 C23 179.8(5) . . . . ?
N18 C19 N24 C25 0.7(6) . . . . ?
C19 C20 C21 C22 0.4(9) . . . . ?
C19 N24 C25 C17 0.3(6) . . . . ?
C20 C19 N24 C23 -1.2(8) . . . . ?
C20 C19 N24 C25 179.7(5) . . . . ?
C20 C21 C22 C23 -0.2(10) . . . . ?
C21 C22 C23 N24 -0.8(10) . . . . ?
C22 C23 N24 C19 1.5(9) . . . . ?
C22 C23 N24 C25 -179.6(6) . . . . ?
C23 N24 C25 C17 -178.6(6) . . . . ?
N24 C19 C20 C21 0.3(8) . . . . ?
C25 C17 N18 Fe1 -177.4(4) . . . . ?
C25 C17 N18 C19 1.6(6) . . . . ?
N26 C27 C28 C29 -1.3(8) . . . . ?
N26 C27 C32 N33 -3.1(7) . . . . ?
N26 C27 C32 C40 177.4(6) . . . . ?
N26 C31 C41 N42 3.4(6) . . . . ?
N26 C31 C41 C49 -176.9(5) . . . . ?
C27 N26 C31 C30 0.8(7) . . . . ?
C27 N26 C31 C41 -179.1(4) . . . . ?
C27 C28 C29 C30 -0.4(8) . . . . ?
C27 C32 N33 Fe1 3.5(6) . . . . ?
C27 C32 N33 C34 -179.1(5) . . . . ?
C27 C32 C40 N39 178.9(5) . . . . ?
C28 C27 C32 N33 176.9(5) . . . . ?
C28 C27 C32 C40 -2.6(9) . . . . ?
C28 C29 C30 C31 2.2(8) . . . . ?
C29 C30 C31 N26 -2.4(8) . . . . ?
C29 C30 C31 C41 177.5(5) . . . . ?
C30 C31 C41 N42 -176.5(5) . . . . ?
C30 C31 C41 C49 3.2(9) . . . . ?
C31 N26 C27 C28 1.1(7) . . . . ?
C31 N26 C27 C32 -178.9(4) . . . . ?
C31 C41 N42 Fe1 -5.8(5) . . . . ?
C31 C41 N42 C43 179.5(4) . . . . ?
C31 C41 C49 N48 -179.9(5) . . . . ?
C32 C27 C28 C29 178.7(5) . . . . ?
C32 N33 C34 C35 179.2(6) . . . . ?
C32 N33 C34 N39 -0.2(6) . . . . ?
N33 C32 C40 N39 -0.7(6) . . . . ?
N33 C34 C35 C36 -179.5(5) . . . . ?
N33 C34 N39 C38 179.4(5) . . . . ?
N33 C34 N39 C40 -0.2(6) . . . . ?
C34 C35 C36 C37 0.1(9) . . . . ?
C34 N39 C40 C32 0.5(6) . . . . ?
C35 C34 N39 C38 0.0(8) . . . . ?
C35 C34 N39 C40 -179.7(5) . . . . ?
C35 C36 C37 C38 0.3(10) . . . . ?
C36 C37 C38 N39 -0.4(10) . . . . ?
C37 C38 N39 C34 0.3(9) . . . . ?
C37 C38 N39 C40 179.9(6) . . . . ?
C38 N39 C40 C32 -179.1(6) . . . . ?
N39 C34 C35 C36 -0.2(8) . . . . ?
C40 C32 N33 Fe1 -176.9(4) . . . . ?
C40 C32 N33 C34 0.5(6) . . . . ?
C41 N42 C43 C44 -179.0(5) . . . . ?
C41 N42 C43 N48 0.6(5) . . . . ?
N42 C41 C49 N48 -0.2(6) . . . . ?
N42 C43 C44 C45 -176.5(6) . . . . ?
N42 C43 N48 C47 176.4(5) . . . . ?
N42 C43 N48 C49 -0.7(6) . . . . ?
C43 C44 C45 C46 -0.9(9) . . . . ?
C43 N48 C49 C41 0.5(5) . . . . ?
C44 C43 N48 C47 -3.9(8) . . . . ?
C44 C43 N48 C49 179.0(5) . . . . ?
C44 C45 C46 C47 -2.2(11) . . . . ?
C45 C46 C47 N48 2.3(10) . . . . ?
C46 C47 N48 C43 0.8(8) . . . . ?
C46 C47 N48 C49 177.2(6) . . . . ?
C47 N48 C49 C41 -176.3(5) . . . . ?
N48 C43 C44 C45 3.9(8) . . . . ?
C49 C41 N42 Fe1 174.4(3) . . . . ?
C49 C41 N42 C43 -0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.502(7)
2 0.498(7)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_exp_1577
_database_code_depnum_ccdc_archive 'CCDC 2288880'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bromo[2,6-bis(imidazo[1,2â\/E?a]quinolin-2-yl)pyridine]bis(pyridine)iron(II)  bromide hemihydrate'
_chemical_formula_moiety         'C37 H27 Br Fe N7, Br, 0.5(H2 O)'
_chemical_formula_sum            'C37 H28 Br2 Fe N7 O0.50'
_chemical_formula_weight         794.33
_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 0.0181 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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8813(4)
_cell_length_b                   14.1735(4)
_cell_length_c                   19.6258(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.553(4)
_cell_angle_gamma                90
_cell_volume                     3396.93(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.38
_cell_measurement_theta_min      3.90
_exptl_absorpt_coefficient_mu    6.630
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14343
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.704
_diffrn_reflns_theta_min         3.619
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5235
_reflns_number_total             6680
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0893P)²+3.3533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1639
_refine_special_details          
; 
 The asymmetric unit contains one complex cation, one bromide anion that is
 disordered over two equally occupied sites; and, another Fourier peak that
 is not bonded to any other atom, and was modelled as half an equivalent of
 water. All non-H atoms except the partial water O atom were refined 
 anisotropically, and C-bound H atoms were placed in calculated positions 
 and refined using a riding model. The partial water H atoms were not
 located in the Fourier map, but are included in the molecular weight and
 density calculations.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Br7A(0.5) O1(0.5) Br7B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.53732(6) 0.73391(5) 0.16335(3) 0.03431(18) Uani 1 1 d . . . . .
N2 N 0.5330(3) 0.8781(3) 0.12441(17) 0.0366(8) Uani 1 1 d . . . . .
C3 C 0.6149(4) 0.9110(3) 0.1031(2) 0.0371(9) Uani 1 1 d . . . . .
C4 C 0.6190(4) 1.0055(4) 0.0837(2) 0.0458(11) Uani 1 1 d . . . . .
H4 H 0.678873 1.028732 0.070266 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5337(5) 1.0644(3) 0.0846(2) 0.0485(11) Uani 1 1 d . . . . .
H5 H 0.534341 1.128803 0.071270 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4473(4) 1.0295(4) 0.1050(2) 0.0473(11) Uani 1 1 d . . . . .
H6 H 0.387988 1.069126 0.105209 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4494(4) 0.9350(3) 0.1252(2) 0.0389(9) Uani 1 1 d . . . . .
C8 C 0.6970(4) 0.8384(3) 0.1043(2) 0.0383(9) Uani 1 1 d . . . . .
N9 N 0.6832(3) 0.7506(3) 0.13143(19) 0.0372(8) Uani 1 1 d . . . . .
C10 C 0.7646(4) 0.6976(3) 0.1257(2) 0.0382(9) Uani 1 1 d . . . . .
C11 C 0.7884(4) 0.6007(4) 0.1447(2) 0.0438(10) Uani 1 1 d . . . . .
H11 H 0.743885 0.565007 0.165550 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8767(4) 0.5611(4) 0.1319(3) 0.0480(11) Uani 1 1 d . . . . .
H12 H 0.893032 0.496582 0.143650 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9456(4) 0.6138(4) 0.1015(2) 0.0443(10) Uani 1 1 d . . . . .
C14 C 1.0376(4) 0.5728(4) 0.0887(3) 0.0546(13) Uani 1 1 d . . . . .
H14 H 1.054599 0.508339 0.100227 0.066 Uiso 1 1 calc R U . . .
C15 C 1.1022(4) 0.6249(5) 0.0600(3) 0.0601(14) Uani 1 1 d . . . . .
H15 H 1.164032 0.596364 0.051942 0.072 Uiso 1 1 calc R U . . .
C16 C 1.0790(4) 0.7194(5) 0.0422(3) 0.0567(14) Uani 1 1 d . . . . .
H16 H 1.124381 0.754394 0.021553 0.068 Uiso 1 1 calc R U . . .
C17 C 0.9904(4) 0.7626(4) 0.0543(2) 0.0461(11) Uani 1 1 d . . . . .
H17 H 0.975097 0.827273 0.042846 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9237(4) 0.7099(4) 0.0836(2) 0.0416(10) Uani 1 1 d . . . . .
N19 N 0.8302(3) 0.7487(3) 0.09541(18) 0.0369(8) Uani 1 1 d . . . . .
C20 C 0.7864(4) 0.8384(3) 0.0813(2) 0.0395(9) Uani 1 1 d . . . . .
H20 H 0.813004 0.889289 0.060034 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3698(4) 0.8879(3) 0.1525(2) 0.0400(10) Uani 1 1 d . . . . .
N22 N 0.3932(3) 0.7967(3) 0.17887(18) 0.0388(8) Uani 1 1 d . . . . .
C23 C 0.3122(4) 0.7727(3) 0.2039(2) 0.0414(10) Uani 1 1 d . . . . .
C24 C 0.2967(4) 0.6889(4) 0.2396(2) 0.0471(11) Uani 1 1 d . . . . .
H24 H 0.347600 0.638356 0.247332 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2088(4) 0.6826(5) 0.2622(3) 0.0567(14) Uani 1 1 d . . . . .
H25 H 0.198279 0.627202 0.286447 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1297(4) 0.7585(5) 0.2504(3) 0.0574(15) Uani 1 1 d . . . . .
C27 C 0.0358(5) 0.7532(6) 0.2730(3) 0.0675(17) Uani 1 1 d . . . . .
H27 H 0.023112 0.698183 0.296849 0.081 Uiso 1 1 calc R U . . .
C28 C -0.0370(5) 0.8269(7) 0.2608(4) 0.081(2) Uani 1 1 d . . . . .
H28 H -0.098740 0.823034 0.277141 0.097 Uiso 1 1 calc R U . . .
C29 C -0.0210(4) 0.9078(6) 0.2243(3) 0.0698(19) Uani 1 1 d . . . . .
H29 H -0.072930 0.957661 0.215075 0.084 Uiso 1 1 calc R U . . .
C30 C 0.0692(4) 0.9155(5) 0.2020(3) 0.0599(15) Uani 1 1 d . . . . .
H30 H 0.080518 0.970644 0.177806 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1446(4) 0.8407(4) 0.2155(2) 0.0515(13) Uani 1 1 d . . . . .
N32 N 0.2380(3) 0.8461(3) 0.19356(18) 0.0431(9) Uani 1 1 d . . . . .
C33 C 0.2744(4) 0.9183(4) 0.1605(2) 0.0444(11) Uani 1 1 d . . . . .
H33 H 0.239802 0.977494 0.146082 0.053 Uiso 1 1 calc R U . . .
Br34 Br 0.54027(4) 0.56468(4) 0.20125(2) 0.04660(16) Uani 1 1 d . . . . .
N35 N 0.6395(3) 0.7799(3) 0.27423(19) 0.0426(9) Uani 1 1 d . . . . .
C36 C 0.6290(5) 0.8649(4) 0.2986(2) 0.0526(12) Uani 1 1 d . . . . .
H36 H 0.570957 0.903658 0.270562 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6982(5) 0.9012(5) 0.3631(3) 0.0612(14) Uani 1 1 d . . . . .
H37 H 0.687367 0.963035 0.378194 0.073 Uiso 1 1 calc R U . . .
C38 C 0.7815(5) 0.8464(5) 0.4040(3) 0.0697(19) Uani 1 1 d . . . . .
H38 H 0.830389 0.869320 0.448012 0.084 Uiso 1 1 calc R U . . .
C39 C 0.7932(6) 0.7571(5) 0.3802(3) 0.082(2) Uani 1 1 d . . . . .
H39 H 0.849797 0.716805 0.407976 0.098 Uiso 1 1 calc R U . . .
C40 C 0.7211(5) 0.7264(4) 0.3149(3) 0.0601(15) Uani 1 1 d . . . . .
H40 H 0.730294 0.664806 0.298654 0.072 Uiso 1 1 calc R U . . .
N41 N 0.4483(3) 0.6943(3) 0.04793(17) 0.0351(7) Uani 1 1 d . . . . .
C42 C 0.3523(4) 0.7319(3) 0.0090(2) 0.0379(9) Uani 1 1 d . . . . .
H42 H 0.318189 0.775753 0.031671 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3003(4) 0.7102(4) -0.0626(2) 0.0437(10) Uani 1 1 d . . . . .
H43 H 0.231619 0.737647 -0.088088 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3501(4) 0.6481(3) -0.0959(2) 0.0449(11) Uani 1 1 d . . . . .
H44 H 0.315994 0.631492 -0.144824 0.054 Uiso 1 1 calc R U . . .
C45 C 0.4503(4) 0.6101(4) -0.0575(2) 0.0485(11) Uani 1 1 d . . . . .
H45 H 0.487380 0.568279 -0.079699 0.058 Uiso 1 1 calc R U . . .
C46 C 0.4952(4) 0.6345(3) 0.0142(2) 0.0450(11) Uani 1 1 d . . . . .
H46 H 0.563346 0.607066 0.040903 0.054 Uiso 1 1 calc R U . . .
Br7A Br 0.13463(19) 0.57710(18) 0.44717(15) 0.0730(6) Uani 0.5 1 d . . P A 1
Br7B Br 0.0966(2) 0.5888(2) 0.41768(15) 0.0748(7) Uani 0.5 1 d . . P B 2
O48 O 0.1213(6) 0.4427(5) 0.5566(4) 0.0485(15) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.176(4) . ?
Fe1 N9 2.175(4) . ?
Fe1 N22 2.165(4) . ?
Fe1 Br34 2.5079(8) . ?
Fe1 N35 2.252(4) . ?
Fe1 N41 2.260(3) . ?
N2 C3 1.336(6) . ?
N2 C7 1.350(6) . ?
C3 C4 1.398(7) . ?
C3 C8 1.471(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(7) . ?
C7 C21 1.460(7) . ?
C8 N9 1.386(6) . ?
C8 C20 1.364(7) . ?
N9 C10 1.323(6) . ?
C10 C11 1.431(7) . ?
C10 N19 1.383(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.428(7) . ?
C13 C14 1.413(7) . ?
C13 C18 1.412(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(7) . ?
C18 N19 1.408(6) . ?
N19 C20 1.383(6) . ?
C20 H20 0.9500 . ?
C21 N22 1.390(6) . ?
C21 C33 1.358(7) . ?
N22 C23 1.332(6) . ?
C23 C24 1.425(7) . ?
C23 N32 1.384(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.344(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.449(9) . ?
C26 C27 1.416(8) . ?
C26 C31 1.396(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(8) . ?
C31 N32 1.402(7) . ?
N32 C33 1.371(7) . ?
C33 H33 0.9500 . ?
N35 C36 1.319(7) . ?
N35 C40 1.335(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.360(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(8) . ?
C40 H40 0.9500 . ?
N41 C42 1.340(6) . ?
N41 C46 1.332(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(6) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 Br34 176.85(9) . . ?
N2 Fe1 N35 90.54(14) . . ?
N2 Fe1 N41 86.18(13) . . ?
N9 Fe1 N2 73.99(14) . . ?
N9 Fe1 Br34 104.88(10) . . ?
N9 Fe1 N35 87.34(14) . . ?
N9 Fe1 N41 87.00(13) . . ?
N22 Fe1 N2 74.73(15) . . ?
N22 Fe1 N9 148.61(15) . . ?
N22 Fe1 Br34 106.49(11) . . ?
N22 Fe1 N35 90.52(14) . . ?
N22 Fe1 N41 93.39(13) . . ?
N35 Fe1 Br34 92.35(11) . . ?
N35 Fe1 N41 174.07(14) . . ?
N41 Fe1 Br34 90.83(10) . . ?
C3 N2 Fe1 120.2(3) . . ?
C3 N2 C7 120.5(4) . . ?
C7 N2 Fe1 119.2(3) . . ?
N2 C3 C4 121.4(4) . . ?
N2 C3 C8 112.7(4) . . ?
C4 C3 C8 125.8(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.7(5) . . ?
C7 C6 H6 120.6 . . ?
N2 C7 C6 120.9(5) . . ?
N2 C7 C21 112.8(4) . . ?
C6 C7 C21 126.3(4) . . ?
N9 C8 C3 117.0(4) . . ?
C20 C8 C3 132.3(4) . . ?
C20 C8 N9 110.6(4) . . ?
C8 N9 Fe1 115.9(3) . . ?
C10 N9 Fe1 138.0(3) . . ?
C10 N9 C8 105.9(4) . . ?
N9 C10 C11 129.3(4) . . ?
N9 C10 N19 110.4(4) . . ?
N19 C10 C11 120.3(4) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.1(5) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(5) . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 121.8(5) . . ?
C18 C13 C12 120.5(4) . . ?
C18 C13 C14 117.7(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(5) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C13 121.3(5) . . ?
C17 C18 N19 122.1(5) . . ?
N19 C18 C13 116.6(4) . . ?
C10 N19 C18 122.6(4) . . ?
C10 N19 C20 107.5(4) . . ?
C20 N19 C18 129.9(4) . . ?
C8 C20 N19 105.5(4) . . ?
C8 C20 H20 127.3 . . ?
N19 C20 H20 127.3 . . ?
N22 C21 C7 117.9(4) . . ?
C33 C21 C7 131.6(5) . . ?
C33 C21 N22 110.4(4) . . ?
C21 N22 Fe1 115.1(3) . . ?
C23 N22 Fe1 139.0(3) . . ?
C23 N22 C21 105.8(4) . . ?
N22 C23 C24 130.0(5) . . ?
N22 C23 N32 109.9(4) . . ?
N32 C23 C24 120.1(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(6) . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 122.5(6) . . ?
C31 C26 C25 119.9(5) . . ?
C31 C26 C27 117.6(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(7) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.1(7) . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 121.8(5) . . ?
C26 C31 N32 117.5(5) . . ?
N32 C31 C30 120.7(6) . . ?
C23 N32 C31 122.2(5) . . ?
C33 N32 C23 107.9(4) . . ?
C33 N32 C31 129.9(5) . . ?
C21 C33 N32 106.0(4) . . ?
C21 C33 H33 127.0 . . ?
N32 C33 H33 127.0 . . ?
C36 N35 Fe1 121.2(3) . . ?
C36 N35 C40 117.0(4) . . ?
C40 N35 Fe1 121.4(4) . . ?
N35 C36 H36 118.1 . . ?
N35 C36 C37 123.8(5) . . ?
C37 C36 H36 118.1 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(6) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 120.8 . . ?
C37 C38 C39 118.4(5) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(6) . . ?
C40 C39 H39 120.4 . . ?
N35 C40 C39 122.8(6) . . ?
N35 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C42 N41 Fe1 123.7(3) . . ?
C46 N41 Fe1 119.3(3) . . ?
C46 N41 C42 116.9(4) . . ?
N41 C42 H42 118.3 . . ?
N41 C42 C43 123.4(4) . . ?
C43 C42 H42 118.3 . . ?
C42 C43 H43 120.7 . . ?
C44 C43 C42 118.5(4) . . ?
C44 C43 H43 120.7 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.3(4) . . ?
C46 C45 H45 120.9 . . ?
N41 C46 C45 123.7(4) . . ?
N41 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?

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
Fe1 N2 C3 C4 -174.4(3) . . . . ?
Fe1 N2 C3 C8 4.4(5) . . . . ?
Fe1 N2 C7 C6 175.9(3) . . . . ?
Fe1 N2 C7 C21 -1.0(4) . . . . ?
Fe1 N9 C10 C11 -4.1(7) . . . . ?
Fe1 N9 C10 N19 174.7(3) . . . . ?
Fe1 N22 C23 C24 7.3(8) . . . . ?
Fe1 N22 C23 N32 -175.2(3) . . . . ?
Fe1 N35 C36 C37 -172.3(4) . . . . ?
Fe1 N35 C40 C39 172.8(5) . . . . ?
Fe1 N41 C42 C43 177.3(4) . . . . ?
Fe1 N41 C46 C45 -176.2(4) . . . . ?
N2 C3 C4 C5 -2.3(6) . . . . ?
N2 C3 C8 N9 -4.5(5) . . . . ?
N2 C3 C8 C20 173.2(4) . . . . ?
N2 C7 C21 N22 5.2(5) . . . . ?
N2 C7 C21 C33 -178.3(4) . . . . ?
C3 N2 C7 C6 -1.0(6) . . . . ?
C3 N2 C7 C21 -177.9(3) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C3 C8 N9 Fe1 2.6(5) . . . . ?
C3 C8 N9 C10 178.8(4) . . . . ?
C3 C8 C20 N19 -178.6(4) . . . . ?
C4 C3 C8 N9 174.2(4) . . . . ?
C4 C3 C8 C20 -8.1(7) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C5 C6 C7 N2 -0.6(6) . . . . ?
C5 C6 C7 C21 175.8(4) . . . . ?
C6 C7 C21 N22 -171.6(4) . . . . ?
C6 C7 C21 C33 5.0(7) . . . . ?
C7 N2 C3 C4 2.5(6) . . . . ?
C7 N2 C3 C8 -178.7(3) . . . . ?
C7 C21 N22 Fe1 -6.8(4) . . . . ?
C7 C21 N22 C23 176.3(4) . . . . ?
C7 C21 C33 N32 -175.7(4) . . . . ?
C8 C3 C4 C5 179.2(4) . . . . ?
C8 N9 C10 C11 -178.9(4) . . . . ?
C8 N9 C10 N19 -0.2(5) . . . . ?
N9 C8 C20 N19 -0.8(5) . . . . ?
N9 C10 C11 C12 178.6(4) . . . . ?
N9 C10 N19 C18 179.4(4) . . . . ?
N9 C10 N19 C20 -0.3(5) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C10 N19 C20 C8 0.7(4) . . . . ?
C11 C10 N19 C18 -1.7(6) . . . . ?
C11 C10 N19 C20 178.6(4) . . . . ?
C11 C12 C13 C14 179.6(5) . . . . ?
C11 C12 C13 C18 0.1(7) . . . . ?
C12 C13 C14 C15 -179.6(5) . . . . ?
C12 C13 C18 C17 179.6(4) . . . . ?
C12 C13 C18 N19 -1.8(6) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
C13 C18 N19 C10 2.6(6) . . . . ?
C13 C18 N19 C20 -177.8(4) . . . . ?
C14 C13 C18 C17 0.0(6) . . . . ?
C14 C13 C18 N19 178.7(4) . . . . ?
C14 C15 C16 C17 0.9(8) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C16 C17 C18 C13 0.5(6) . . . . ?
C16 C17 C18 N19 -178.1(4) . . . . ?
C17 C18 N19 C10 -178.8(4) . . . . ?
C17 C18 N19 C20 0.9(7) . . . . ?
C18 C13 C14 C15 -0.1(7) . . . . ?
C18 N19 C20 C8 -179.0(4) . . . . ?
N19 C10 C11 C12 -0.1(6) . . . . ?
C20 C8 N9 Fe1 -175.5(3) . . . . ?
C20 C8 N9 C10 0.6(5) . . . . ?
C21 N22 C23 C24 -177.0(4) . . . . ?
C21 N22 C23 N32 0.4(4) . . . . ?
N22 C21 C33 N32 1.1(5) . . . . ?
N22 C23 C24 C25 177.7(5) . . . . ?
N22 C23 N32 C31 -179.4(4) . . . . ?
N22 C23 N32 C33 0.2(5) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C23 N32 C33 C21 -0.8(5) . . . . ?
C24 C23 N32 C31 -1.7(6) . . . . ?
C24 C23 N32 C33 178.0(4) . . . . ?
C24 C25 C26 C27 179.3(5) . . . . ?
C24 C25 C26 C31 -0.6(7) . . . . ?
C25 C26 C27 C28 179.9(5) . . . . ?
C25 C26 C31 C30 179.1(4) . . . . ?
C25 C26 C31 N32 -0.5(6) . . . . ?
C26 C27 C28 C29 1.4(8) . . . . ?
C26 C31 N32 C23 1.6(6) . . . . ?
C26 C31 N32 C33 -177.9(4) . . . . ?
C27 C26 C31 C30 -0.8(7) . . . . ?
C27 C26 C31 N32 179.6(4) . . . . ?
C27 C28 C29 C30 -1.7(8) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C29 C30 C31 C26 0.5(7) . . . . ?
C29 C30 C31 N32 -179.9(4) . . . . ?
C30 C31 N32 C23 -178.0(4) . . . . ?
C30 C31 N32 C33 2.4(7) . . . . ?
C31 C26 C27 C28 -0.2(8) . . . . ?
C31 N32 C33 C21 178.8(4) . . . . ?
N32 C23 C24 C25 0.5(6) . . . . ?
C33 C21 N22 Fe1 175.9(3) . . . . ?
C33 C21 N22 C23 -1.0(5) . . . . ?
N35 C36 C37 C38 -0.3(9) . . . . ?
C36 N35 C40 C39 -0.2(9) . . . . ?
C36 C37 C38 C39 -0.6(10) . . . . ?
C37 C38 C39 C40 1.0(11) . . . . ?
C38 C39 C40 N35 -0.7(11) . . . . ?
C40 N35 C36 C37 0.7(8) . . . . ?
N41 C42 C43 C44 -1.1(8) . . . . ?
C42 N41 C46 C45 0.0(7) . . . . ?
C42 C43 C44 C45 -0.6(8) . . . . ?
C43 C44 C45 C46 1.7(8) . . . . ?
C44 C45 C46 N41 -1.5(8) . . . . ?
C46 N41 C42 C43 1.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 2,2,2-trifluoroethanol/pyridine'
####################################################################### 
# 
# 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_rk146a_r
_database_code_depnum_ccdc_archive 'CCDC 2288874'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[2,6-Bis(imidazo[1,2-a]pyridin-2-yl)pyridine]iron(II)ditetrafluoroborate nitromethane (1/0.8) solvate'
_chemical_formula_moiety         'C38 H26 Fe N10, 2(B F4), 0.8(C H3 N O2)'
_chemical_formula_sum            'C38.80 H28.40 B2 F8 Fe N10.80 O1.60'
_chemical_formula_weight         900.99
_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 0.0181 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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'

_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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3988(5)
_cell_length_b                   12.9182(4)
_cell_length_c                   25.2840(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4049.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4303
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.79
_cell_measurement_theta_min      4.88
_exptl_absorpt_coefficient_mu    3.746
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10459
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.777
_diffrn_reflns_theta_min         3.496
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3034
_reflns_number_total             3990
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1116P)²+1.4224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1826
_refine_special_details          
; 
 The asymmetric unit contains half a formula unit. There is: half a complex
 cation, with Fe1 lying on the C₂ axis 1/4, 3/4, z; a disordered solvent 
 site spanning the same C₂ axis; and, two BF₄⁻ half-anions that also 
 span C₂ axes. The solvent was refined over two orientations, whose 
 occupancies sum to 0.4; there was no well-defined nitromethane molecule 
 in the Fourier map that could be allocated to the expected, 0.1-equiv of
 solvent in the model. The fixed restraints listed below were applied to 
 the disordered solvent moieties.

 All non-H atoms except the disordered solvent were refined anisotropically, 
 and H atoms were placed in calculated positions and refined using a riding
 model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34A-N35A = C34B-N35B
 1.45 with sigma of 0.02
 N35A-O36A = N35A-O37A = N35B-O36B = N35B-O37B
 1.22 with sigma of 0.02
 O36A-O37A = O36B-O37B
 2.09 with sigma of 0.02
 C34A-O36A = C34A-O37A = C34B-O36B = C34B-O37B
 2.3 with sigma of 0.02
3. Others
 Fixed Sof: B29(0.5) F30(0.5) F31(0.5) F32(0.5) C34A(0.25) H34D(0.25)
 H34E(0.25) H34F(0.25) N35A(0.25) O36A(0.25) O37A(0.25) C34B(0.15) H34A(0.15)
 H34B(0.15) H34C(0.15) N35B(0.15) O36B(0.15) O37B(0.15)
4.a Me refined with riding coordinates:
 C34A(H34D,H34E,H34F), C34B(H34A,H34B,H34C)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.250000 0.750000 0.08681(3) 0.0224(2) Uani 1 2 d S T P . .
N2 N 0.3640(2) 0.62290(19) 0.08368(10) 0.0257(6) Uani 1 1 d . . . . .
C3 C 0.4522(2) 0.6234(2) 0.11462(12) 0.0252(6) Uani 1 1 d . . . . .
C4 C 0.5279(3) 0.5436(3) 0.11302(15) 0.0340(7) Uani 1 1 d . . . . .
H4 H 0.591258 0.545967 0.134127 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5078(3) 0.4606(3) 0.07965(15) 0.0360(8) Uani 1 1 d . . . . .
H5 H 0.556752 0.404135 0.078506 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4170(3) 0.4596(3) 0.04810(14) 0.0333(7) Uani 1 1 d . . . . .
H6 H 0.402922 0.403064 0.025109 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3466(3) 0.5433(2) 0.05068(13) 0.0270(7) Uani 1 1 d . . . . .
C8 C 0.4587(3) 0.7150(2) 0.14824(13) 0.0258(7) Uani 1 1 d . . . . .
N9 N 0.3732(2) 0.78401(19) 0.14694(10) 0.0255(6) Uani 1 1 d . . . . .
C10 C 0.3989(3) 0.8596(2) 0.18077(13) 0.0278(7) Uani 1 1 d . . . . .
C11 C 0.3426(3) 0.9493(3) 0.19559(14) 0.0354(8) Uani 1 1 d . . . . .
H11 H 0.273013 0.963372 0.181607 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3897(4) 1.0156(3) 0.23037(16) 0.0449(9) Uani 1 1 d . . . . .
H12 H 0.352888 1.076697 0.240855 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4937(4) 0.9939(3) 0.25109(16) 0.0488(10) Uani 1 1 d . . . . .
H13 H 0.525947 1.041545 0.274955 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5479(3) 0.9069(3) 0.23756(16) 0.0431(9) Uani 1 1 d . . . . .
H14 H 0.617275 0.892689 0.251766 0.052 Uiso 1 1 calc R U . . .
N15 N 0.4997(2) 0.8395(2) 0.20271(11) 0.0317(6) Uani 1 1 d . . . . .
C16 C 0.5369(3) 0.7478(2) 0.18235(14) 0.0311(7) Uani 1 1 d . . . . .
H16 H 0.603105 0.714143 0.190315 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2504(3) 0.5560(2) 0.01894(14) 0.0292(7) Uani 1 1 d . . . . .
N18 N 0.1865(2) 0.6418(2) 0.02756(11) 0.0272(6) Uani 1 1 d . . . . .
C19 C 0.1047(3) 0.6339(2) -0.00654(13) 0.0306(7) Uani 1 1 d . . . . .
C20 C 0.0144(3) 0.6971(3) -0.01474(15) 0.0374(8) Uani 1 1 d . . . . .
H20 H 0.004009 0.757841 0.005796 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0583(3) 0.6697(3) -0.05277(17) 0.0471(10) Uani 1 1 d . . . . .
H21 H -0.119428 0.712410 -0.059027 0.056 Uiso 1 1 calc R U . . .
C22 C -0.0438(4) 0.5784(3) -0.08305(18) 0.0541(12) Uani 1 1 d . . . . .
H22 H -0.095538 0.560308 -0.109200 0.065 Uiso 1 1 calc R U . . .
C23 C 0.0424(4) 0.5171(3) -0.07512(17) 0.0496(11) Uani 1 1 d . . . . .
H23 H 0.052167 0.456028 -0.095473 0.060 Uiso 1 1 calc R U . . .
N24 N 0.1164(3) 0.5447(2) -0.03682(13) 0.0383(7) Uani 1 1 d . . . . .
C25 C 0.2101(3) 0.4962(3) -0.02078(16) 0.0388(8) Uani 1 1 d . . . . .
H25 H 0.240159 0.434138 -0.034556 0.047 Uiso 1 1 calc R U . . .
B26 B 0.750000 0.750000 0.0933(3) 0.0354(13) Uani 1 2 d S T P . .
F27 F 0.6614(2) 0.7314(2) 0.06184(10) 0.0544(6) Uani 1 1 d . . . . .
F28 F 0.73255(19) 0.83602(16) 0.12579(10) 0.0472(6) Uani 1 1 d . . . . .
B29 B 0.2257(7) 0.2510(13) 0.1761(3) 0.035(3) Uani 0.5 1 d . . P A -1
F30 F 0.1112(4) 0.2617(4) 0.1762(2) 0.0583(13) Uani 0.5 1 d . . P A -1
F31 F 0.270(2) 0.3323(19) 0.1515(11) 0.078(7) Uani 0.5 1 d . . P A -1
F32 F 0.247(2) 0.1580(18) 0.1510(10) 0.066(5) Uani 0.5 1 d . . P A -1
F33 F 0.250000 0.250000 0.22903(14) 0.0519(9) Uani 1 2 d S T P . .
C34A C 0.8639(16) 0.2690(16) 0.1839(8) 0.062(5) Uiso 0.25 1 d D . P B -1
H34D H 0.875771 0.335564 0.201505 0.094 Uiso 0.25 1 calc R U P B -1
H34E H 0.833117 0.219594 0.209111 0.094 Uiso 0.25 1 calc R U P B -1
H34F H 0.932767 0.242321 0.170596 0.094 Uiso 0.25 1 calc R U P B -1
N35A N 0.7888(15) 0.2832(14) 0.1394(7) 0.079(5) Uiso 0.25 1 d D . P B -1
O36A O 0.7366(17) 0.3604(14) 0.1406(9) 0.116(7) Uiso 0.25 1 d D . P B -1
O37A O 0.7646(16) 0.2111(13) 0.1131(8) 0.103(6) Uiso 0.25 1 d D . P B -1
C34B C 0.947(2) 0.268(3) 0.1728(13) 0.069(9) Uiso 0.15 1 d D . P C -2
H34A H 0.956754 0.288615 0.135789 0.104 Uiso 0.15 1 calc R U P C -2
H34B H 1.012569 0.284108 0.192813 0.104 Uiso 0.15 1 calc R U P C -2
H34C H 0.933016 0.193348 0.174538 0.104 Uiso 0.15 1 calc R U P C -2
N35B N 0.859(2) 0.322(2) 0.1947(9) 0.062(7) Uiso 0.15 1 d D . P C -2
O36B O 0.833(2) 0.309(2) 0.2396(9) 0.100(9) Uiso 0.15 1 d D . P C -2
O37B O 0.809(3) 0.387(2) 0.1685(12) 0.109(11) Uiso 0.15 1 d D . P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.168(3) . ?
Fe1 N9 2.199(3) . ?
Fe1 N18 2.195(3) . ?
N2 C3 1.344(4) . ?
N2 C7 1.341(4) . ?
C3 C4 1.395(4) . ?
C3 C8 1.460(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C7 C17 1.447(5) . ?
C8 N9 1.386(4) . ?
C8 C16 1.365(5) . ?
N9 C10 1.336(4) . ?
C10 C11 1.404(5) . ?
C10 N15 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.419(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.354(5) . ?
C14 H14 0.9500 . ?
C14 N15 1.375(5) . ?
N15 C16 1.372(4) . ?
C16 H16 0.9500 . ?
C17 N18 1.380(4) . ?
C17 C25 1.362(5) . ?
N18 C19 1.335(4) . ?
C19 C20 1.401(5) . ?
C19 N24 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.365(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.418(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.345(6) . ?
C23 H23 0.9500 . ?
C23 N24 1.381(5) . ?
N24 C25 1.381(5) . ?
C25 H25 0.9500 . ?
B26 F27 1.378(5) . ?
B26 F28 1.398(4) . ?
B29 F30 1.426(9) . ?
B29 F31 1.34(3) . ?
B29 F32 1.38(3) . ?
B29 F33 1.372(9) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C34A N35A 1.472(16) . ?
N35A O36A 1.190(15) . ?
N35A O37A 1.183(15) . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C34B N35B 1.418(17) . ?
N35B O36B 1.192(16) . ?
N35B O37B 1.226(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 175.81(14) 2_565 . ?
N2 Fe1 N9 109.08(10) . 2_565 ?
N2 Fe1 N9 73.96(10) . . ?
N2 Fe1 N18 74.15(10) . . ?
N2 Fe1 N18 102.90(10) . 2_565 ?
N9 Fe1 N9 92.54(14) . 2_565 ?
N18 Fe1 N9 95.47(10) . 2_565 ?
N18 Fe1 N9 148.01(10) . . ?
N18 Fe1 N18 93.93(15) . 2_565 ?
C3 N2 Fe1 120.4(2) . . ?
C7 N2 Fe1 119.9(2) . . ?
C7 N2 C3 119.8(3) . . ?
N2 C3 C4 121.8(3) . . ?
N2 C3 C8 112.8(3) . . ?
C4 C3 C8 125.4(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.5(3) . . ?
C7 C6 H6 120.7 . . ?
N2 C7 C6 121.6(3) . . ?
N2 C7 C17 113.0(3) . . ?
C6 C7 C17 125.4(3) . . ?
N9 C8 C3 117.7(3) . . ?
C16 C8 C3 131.2(3) . . ?
C16 C8 N9 111.1(3) . . ?
C8 N9 Fe1 114.8(2) . . ?
C10 N9 Fe1 138.9(2) . . ?
C10 N9 C8 105.8(3) . . ?
N9 C10 C11 131.0(3) . . ?
N9 C10 N15 109.5(3) . . ?
N15 C10 C11 119.6(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 N15 118.1(4) . . ?
N15 C14 H14 120.9 . . ?
C14 N15 C10 121.9(3) . . ?
C16 N15 C10 108.2(3) . . ?
C16 N15 C14 129.9(3) . . ?
C8 C16 N15 105.4(3) . . ?
C8 C16 H16 127.3 . . ?
N15 C16 H16 127.3 . . ?
N18 C17 C7 118.5(3) . . ?
C25 C17 C7 130.3(3) . . ?
C25 C17 N18 111.2(3) . . ?
C17 N18 Fe1 114.4(2) . . ?
C19 N18 Fe1 139.7(2) . . ?
C19 N18 C17 105.8(3) . . ?
N18 C19 C20 131.1(3) . . ?
N18 C19 N24 109.9(3) . . ?
N24 C19 C20 119.0(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 N24 118.7(4) . . ?
N24 C23 H23 120.6 . . ?
C23 N24 C19 122.0(3) . . ?
C25 N24 C19 107.6(3) . . ?
C25 N24 C23 130.4(3) . . ?
C17 C25 N24 105.5(3) . . ?
C17 C25 H25 127.2 . . ?
N24 C25 H25 127.2 . . ?
F27 B26 F27 109.4(5) 2_665 . ?
F27 B26 F28 108.88(14) 2_665 . ?
F27 B26 F28 110.76(15) 2_665 2_665 ?
F27 B26 F28 108.89(14) . 2_665 ?
F27 B26 F28 110.76(15) . . ?
F28 B26 F28 108.1(5) . 2_665 ?
F31 B29 F30 109.7(16) . . ?
F31 B29 F32 112.9(13) . . ?
F31 B29 F33 111.6(17) . . ?
F32 B29 F30 105.8(15) . . ?
F33 B29 F30 102.6(6) . . ?
F33 B29 F32 113.5(13) . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N35A C34A H34D 109.5 . . ?
N35A C34A H34E 109.5 . . ?
N35A C34A H34F 109.5 . . ?
O36A N35A C34A 115.4(15) . . ?
O37A N35A C34A 119.4(15) . . ?
O37A N35A O36A 122.5(18) . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
N35B C34B H34A 109.5 . . ?
N35B C34B H34B 109.5 . . ?
N35B C34B H34C 109.5 . . ?
O36B N35B C34B 120.6(17) . . ?
O36B N35B O37B 118.7(18) . . ?
O37B N35B C34B 120.7(17) . . ?

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
Fe1 N2 C3 C4 -179.1(2) . . . . ?
Fe1 N2 C3 C8 0.3(3) . . . . ?
Fe1 N2 C7 C6 -179.0(2) . . . . ?
Fe1 N2 C7 C17 1.9(4) . . . . ?
Fe1 N9 C10 C11 9.2(6) . . . . ?
Fe1 N9 C10 N15 -170.4(2) . . . . ?
Fe1 N18 C19 C20 -6.2(6) . . . . ?
Fe1 N18 C19 N24 175.2(3) . . . . ?
N2 C3 C4 C5 -2.3(5) . . . . ?
N2 C3 C8 N9 4.2(4) . . . . ?
N2 C3 C8 C16 -175.6(3) . . . . ?
N2 C7 C17 N18 -3.4(4) . . . . ?
N2 C7 C17 C25 175.3(4) . . . . ?
C3 N2 C7 C6 1.0(5) . . . . ?
C3 N2 C7 C17 -178.1(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C3 C8 N9 Fe1 -6.5(4) . . . . ?
C3 C8 N9 C10 179.9(3) . . . . ?
C3 C8 C16 N15 179.5(3) . . . . ?
C4 C3 C8 N9 -176.5(3) . . . . ?
C4 C3 C8 C16 3.8(6) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 N2 -1.4(5) . . . . ?
C5 C6 C7 C17 177.6(3) . . . . ?
C6 C7 C17 N18 177.6(3) . . . . ?
C6 C7 C17 C25 -3.7(6) . . . . ?
C7 N2 C3 C4 0.9(5) . . . . ?
C7 N2 C3 C8 -179.7(3) . . . . ?
C7 C17 N18 Fe1 3.2(4) . . . . ?
C7 C17 N18 C19 -179.9(3) . . . . ?
C7 C17 C25 N24 179.8(3) . . . . ?
C8 C3 C4 C5 178.4(3) . . . . ?
C8 N9 C10 C11 -179.7(4) . . . . ?
C8 N9 C10 N15 0.7(4) . . . . ?
N9 C8 C16 N15 -0.2(4) . . . . ?
N9 C10 C11 C12 -178.1(4) . . . . ?
N9 C10 N15 C14 177.7(3) . . . . ?
N9 C10 N15 C16 -0.9(4) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C10 N15 C16 C8 0.7(4) . . . . ?
C11 C10 N15 C14 -2.0(5) . . . . ?
C11 C10 N15 C16 179.5(3) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 N15 0.4(7) . . . . ?
C13 C14 N15 C10 1.0(6) . . . . ?
C13 C14 N15 C16 179.3(4) . . . . ?
C14 N15 C16 C8 -177.7(4) . . . . ?
N15 C10 C11 C12 1.4(5) . . . . ?
C16 C8 N9 Fe1 173.3(2) . . . . ?
C16 C8 N9 C10 -0.3(4) . . . . ?
C17 N18 C19 C20 178.3(4) . . . . ?
C17 N18 C19 N24 -0.4(4) . . . . ?
N18 C17 C25 N24 -1.4(4) . . . . ?
N18 C19 C20 C21 -179.5(4) . . . . ?
N18 C19 N24 C23 179.5(4) . . . . ?
N18 C19 N24 C25 -0.4(4) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C19 N24 C25 C17 1.1(4) . . . . ?
C20 C19 N24 C23 0.7(6) . . . . ?
C20 C19 N24 C25 -179.3(3) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C21 C22 C23 N24 0.2(7) . . . . ?
C22 C23 N24 C19 -0.3(7) . . . . ?
C22 C23 N24 C25 179.7(5) . . . . ?
C23 N24 C25 C17 -178.9(4) . . . . ?
N24 C19 C20 C21 -0.9(6) . . . . ?
C25 C17 N18 Fe1 -175.7(3) . . . . ?
C25 C17 N18 C19 1.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitromethane/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_rk146alt
_database_code_depnum_ccdc_archive 'CCDC 2288875'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[2,6-Bis(imidazo[1,2-a]pyridin-2-yl)pyridine]iron(II)tetrafluoroborate (2/1.6) hexafluorosilicate (1/0.2) nitromethane/diethyl ether solvate'
_chemical_formula_moiety         
'C38 H26 Fe N10, 1.6(B F4), 0.2(F6 Si), 1.7(C H3 N O2), 0.3(C4 H10 O)'
_chemical_formula_sum            
'C40.90 H34.10 B1.60 F7.60 Fe N11.70 O3.70 Si0.20'
_chemical_formula_weight         971.86
_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 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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'
Si Si 0.2541 0.3302 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7520(4)
_cell_length_b                   13.6771(4)
_cell_length_c                   13.9688(4)
_cell_angle_alpha                79.861(2)
_cell_angle_beta                 78.387(3)
_cell_angle_gamma                64.173(3)
_cell_volume                     2137.25(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.80
_cell_measurement_theta_min      3.62
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16955
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.906
_diffrn_reflns_theta_min         3.246
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0667407000
_diffrn_orient_matrix_UB_12      -0.0654294000
_diffrn_orient_matrix_UB_13      -0.0151906000
_diffrn_orient_matrix_UB_21      0.0953565000
_diffrn_orient_matrix_UB_22      -0.0511807000
_diffrn_orient_matrix_UB_23      -0.0858415000
_diffrn_orient_matrix_UB_31      0.0694990000
_diffrn_orient_matrix_UB_32      -0.0944333000
_diffrn_orient_matrix_UB_33      0.0721505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7287
_reflns_number_total             8110
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1346P)²+1.8479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.1999
_refine_special_details          
;
 One disordered anion was modelled as a mixture of BF₄⁻ (B50A, F51A-F54A 
 and F51B-F54B; total occupancy 0.60) and SiF₆²⁻ (Si5C, F51C-F56C; 
 occupancy 0.20). Fixed distance restraints and SIMU Uiso constraints were 
 applied to this moiety. The other anion in the asymmetric unit is an ordered 
 BF₄⁻ ion. In addition to one ordered nitromethane molecule, a disordered 
 region of solvent was modelled with two partial molecules of nitromethane 
 (occupancies 0.55 and 0.15) and one molecule of diethyl ether (0.3).
 The fixed distance restraints and SIMU Uiso constraints listed below 
 were applied to this part of the model. 

 All wholly occupied non-H atoms were refined anisotropically except the 
 disordered B atom (which was persistently non-positive definite). H atoms 
 were placed in calculated positions and refined using a riding model.

 There are two residual Fourier peaks of 1.2-1.6 e.Å⁻³, which are both 
 associated with the disordered solvent region.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B50A-F51A
 1.38 with sigma of 0.02
 B50A-F52A
 1.38 with sigma of 0.02
 B50A-F53A
 1.38 with sigma of 0.02
 B50A-F54A
 1.38 with sigma of 0.02
 F51A-F52A
 2.25 with sigma of 0.02
 F51A-F53A
 2.25 with sigma of 0.02
 F51A-F54A
 2.25 with sigma of 0.02
 F52A-F53A
 2.25 with sigma of 0.02
 F52A-F54A
 2.25 with sigma of 0.02
 F53A-F54A
 2.25 with sigma of 0.02
 B50A-F51B
 1.38 with sigma of 0.02
 B50A-F52B
 1.38 with sigma of 0.02
 B50A-F53B
 1.38 with sigma of 0.02
 B50A-F54B
 1.38 with sigma of 0.02
 F51B-F52B
 2.25 with sigma of 0.02
 F51B-F53B
 2.25 with sigma of 0.02
 F51B-F54B
 2.25 with sigma of 0.02
 F52B-F53B
 2.25 with sigma of 0.02
 F52B-F54B
 2.25 with sigma of 0.02
 F53B-F54B
 2.25 with sigma of 0.02
 Si5C-F51C
 1.56 with sigma of 0.02
 Si5C-F52C
 1.56 with sigma of 0.02
 Si5C-F53C
 1.56 with sigma of 0.02
 Si5C-F54C
 1.56 with sigma of 0.02
 Si5C-F55C
 1.56 with sigma of 0.02
 Si5C-F56C
 1.56 with sigma of 0.02
 F51C-F52C
 2.21 with sigma of 0.02
 F52C-F53C
 2.21 with sigma of 0.02
 F53C-F54C
 2.21 with sigma of 0.02
 F51C-F54C
 2.21 with sigma of 0.02
 F51C-F55C
 2.21 with sigma of 0.02
 F52C-F55C
 2.21 with sigma of 0.02
 F53C-F55C
 2.21 with sigma of 0.02
 F54C-F55C
 2.21 with sigma of 0.02
 F51C-F56C
 2.21 with sigma of 0.02
 F52C-F56C
 2.21 with sigma of 0.02
 F53C-F56C
 2.21 with sigma of 0.02
 F54C-F56C
 2.21 with sigma of 0.02
 C66A-N67A
 1.45 with sigma of 0.02
 C66B-N67B
 1.45 with sigma of 0.02
 N67A-O68A
 1.22 with sigma of 0.02
 N67A-O69A
 1.22 with sigma of 0.02
 N67B-O68B
 1.22 with sigma of 0.02
 N67B-O69B
 1.22 with sigma of 0.02
 O68A-O69A
 2.09 with sigma of 0.02
 O68B-O69B
 2.09 with sigma of 0.02
 C66A-O68A
 2.3 with sigma of 0.02
 C66A-O69A
 2.3 with sigma of 0.02
 C66B-O68B
 2.3 with sigma of 0.02
 C66B-O69B
 2.3 with sigma of 0.02
 C66C-C67C
 1.52 with sigma of 0.02
 C67C-O68C
 1.43 with sigma of 0.02
 O68C-C69C
 1.43 with sigma of 0.02
 C69C-C70C
 1.52 with sigma of 0.02
 C66C-O68C
 2.42 with sigma of 0.02
 C67C-C69C
 2.34 with sigma of 0.02
 O68C-C70C
 2.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C66A \\sim N67A \\sim O68A \\sim O69A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C66B \\sim N67B \\sim O68B \\sim O69B: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C66C \\sim C67C \\sim O68C \\sim C69C \\sim C70C: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
B50A \\sim F51A \\sim F52A \\sim F53A \\sim F54A \\sim F51B \\sim F52B \\sim
F53B \\sim F54B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.01 within 2A
Si5C \\sim F51C \\sim F52C \\sim F53C \\sim F54C \\sim F55C \\sim F56C: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: B50A(0.6) F51A(0.3) F52A(0.3) F53A(0.3) F54A(0.3) F51B(0.3)
 F52B(0.3) F53B(0.3) F54B(0.3) Si5C(0.2) F51C(0.2) F52C(0.2) F53C(0.2)
 F54C(0.2) F55C(0.2) F56C(0.2) C66A(0.55) H66D(0.55) H66E(0.55) H66F(0.55)
 N67A(0.55) O68A(0.55) O69A(0.55) C66B(0.15) H66G(0.15) H66H(0.15) H66I(0.15)
 N67B(0.15) O68B(0.15) O69B(0.15) C66C(0.3) H66A(0.3) H66B(0.3) H66C(0.3)
 C67C(0.3) H67A(0.3) H67B(0.3) O68C(0.3) C69C(0.3) H69A(0.3) H69B(0.3)
 C70C(0.3) H70A(0.3) H70B(0.3) H70C(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C67C(H67A,H67B), C69C(H69A,H69B)
5.b Me refined with riding coordinates:
 C66A(H66D,H66E,H66F), C66B(H66G,H66H,H66I), C66C(H66A,H66B,H66C), C70C(H70A,
 H70B,H70C)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C44(H44), C45(H45),
 C46(H46), C47(H47), C49(H49)
5.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.75623(4) 0.24467(3) 0.24794(3) 0.01733(16) Uani 1 1 d . . . . .
N2 N 0.6640(2) 0.1607(2) 0.2879(2) 0.0222(5) Uani 1 1 d . . . . .
C3 C 0.5989(3) 0.1674(3) 0.3780(2) 0.0245(6) Uani 1 1 d . . . . .
C4 C 0.5294(3) 0.1102(3) 0.4073(3) 0.0334(7) Uani 1 1 d . . . . .
H4 H 0.483219 0.116190 0.470313 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5282(4) 0.0439(3) 0.3432(3) 0.0384(9) Uani 1 1 d . . . . .
H5 H 0.481061 0.003871 0.362265 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5962(4) 0.0360(3) 0.2505(3) 0.0357(8) Uani 1 1 d . . . . .
H6 H 0.596188 -0.009182 0.206077 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6640(3) 0.0961(3) 0.2251(2) 0.0258(6) Uani 1 1 d . . . . .
C8 C 0.6107(3) 0.2441(3) 0.4308(2) 0.0237(6) Uani 1 1 d . . . . .
N9 N 0.6796(2) 0.2965(2) 0.37847(18) 0.0207(5) Uani 1 1 d . . . . .
C10 C 0.6754(3) 0.3658(3) 0.4367(2) 0.0219(6) Uani 1 1 d . . . . .
C11 C 0.7265(3) 0.4411(3) 0.4224(3) 0.0276(7) Uani 1 1 d . . . . .
H11 H 0.775142 0.447937 0.362734 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7049(3) 0.5042(3) 0.4959(3) 0.0348(8) Uani 1 1 d . . . . .
H12 H 0.737394 0.556492 0.486702 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6348(3) 0.4925(3) 0.5857(3) 0.0372(8) Uani 1 1 d . . . . .
H13 H 0.621050 0.536999 0.636029 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5873(3) 0.4200(3) 0.6011(3) 0.0347(8) Uani 1 1 d . . . . .
H14 H 0.540899 0.412416 0.661872 0.042 Uiso 1 1 calc R U . . .
N15 N 0.6072(2) 0.3560(2) 0.5266(2) 0.0267(6) Uani 1 1 d . . . . .
C16 C 0.5661(3) 0.2794(3) 0.5219(2) 0.0278(7) Uani 1 1 d . . . . .
H16 H 0.516912 0.256014 0.571817 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7400(3) 0.1018(3) 0.1333(3) 0.0263(7) Uani 1 1 d . . . . .
N18 N 0.7999(2) 0.1657(2) 0.1293(2) 0.0234(5) Uani 1 1 d . . . . .
C19 C 0.8646(3) 0.1600(3) 0.0411(2) 0.0276(7) Uani 1 1 d . . . . .
C20 C 0.9448(3) 0.2053(3) -0.0026(3) 0.0327(8) Uani 1 1 d . . . . .
H20 H 0.961122 0.249621 0.032324 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9987(4) 0.1848(4) -0.0958(3) 0.0434(9) Uani 1 1 d . . . . .
H21 H 1.053911 0.214149 -0.125936 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9731(4) 0.1197(4) -0.1485(3) 0.0499(11) Uani 1 1 d . . . . .
H22 H 1.009934 0.107896 -0.214235 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8983(4) 0.0751(4) -0.1071(3) 0.0458(10) Uani 1 1 d . . . . .
H23 H 0.882720 0.030771 -0.142559 0.055 Uiso 1 1 calc R U . . .
N24 N 0.8438(3) 0.0942(2) -0.0118(2) 0.0341(7) Uani 1 1 d . . . . .
C25 C 0.7651(4) 0.0575(3) 0.0471(3) 0.0346(8) Uani 1 1 d . . . . .
H25 H 0.734813 0.011124 0.030940 0.042 Uiso 1 1 calc R U . . .
N26 N 0.8506(2) 0.3261(2) 0.20625(18) 0.0210(5) Uani 1 1 d . . . . .
C27 C 0.9635(3) 0.2819(3) 0.2234(2) 0.0229(6) Uani 1 1 d . . . . .
C28 C 1.0351(3) 0.3372(3) 0.1901(3) 0.0307(7) Uani 1 1 d . . . . .
H28 H 1.114493 0.305472 0.202322 0.037 Uiso 1 1 calc R U . . .
C29 C 0.9886(4) 0.4397(3) 0.1386(3) 0.0374(8) Uani 1 1 d . . . . .
H29 H 1.036231 0.478708 0.115048 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8725(3) 0.4851(3) 0.1216(3) 0.0344(8) Uani 1 1 d . . . . .
H30 H 0.839897 0.555129 0.086348 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8047(3) 0.4267(3) 0.1568(2) 0.0244(6) Uani 1 1 d . . . . .
C32 C 0.9944(3) 0.1738(3) 0.2760(2) 0.0229(6) Uani 1 1 d . . . . .
N33 N 0.9038(2) 0.1392(2) 0.30099(17) 0.0191(5) Uani 1 1 d . . . . .
C34 C 0.9488(3) 0.0408(3) 0.3485(2) 0.0209(6) Uani 1 1 d . . . . .
C35 C 0.8986(3) -0.0331(3) 0.3945(2) 0.0237(6) Uani 1 1 d . . . . .
H35 H 0.817497 -0.014230 0.394876 0.028 Uiso 1 1 calc R U . . .
C36 C 0.9682(3) -0.1314(3) 0.4381(2) 0.0284(7) Uani 1 1 d . . . . .
H36 H 0.935121 -0.181093 0.469577 0.034 Uiso 1 1 calc R U . . .
C37 C 1.0900(3) -0.1603(3) 0.4368(3) 0.0328(7) Uani 1 1 d . . . . .
H37 H 1.137714 -0.229745 0.466396 0.039 Uiso 1 1 calc R U . . .
C38 C 1.1387(3) -0.0904(3) 0.3943(3) 0.0295(7) Uani 1 1 d . . . . .
H38 H 1.220082 -0.110096 0.393657 0.035 Uiso 1 1 calc R U . . .
N39 N 1.0683(2) 0.0101(2) 0.35166(19) 0.0231(5) Uani 1 1 d . . . . .
C40 C 1.0956(3) 0.0954(3) 0.3059(2) 0.0247(6) Uani 1 1 d . . . . .
H40 H 1.169863 0.098690 0.297066 0.030 Uiso 1 1 calc R U . . .
C41 C 0.6822(3) 0.4579(3) 0.1466(2) 0.0244(6) Uani 1 1 d . . . . .
N42 N 0.6399(2) 0.3786(2) 0.18144(19) 0.0218(5) Uani 1 1 d . . . . .
C43 C 0.5282(3) 0.4225(3) 0.1655(2) 0.0229(6) Uani 1 1 d . . . . .
C44 C 0.4416(3) 0.3807(3) 0.1838(2) 0.0279(7) Uani 1 1 d . . . . .
H44 H 0.459462 0.307764 0.212102 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3325(3) 0.4464(3) 0.1604(3) 0.0351(8) Uani 1 1 d . . . . .
H45 H 0.273483 0.419239 0.173047 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3053(4) 0.5550(3) 0.1174(3) 0.0410(9) Uani 1 1 d . . . . .
H46 H 0.228406 0.599526 0.101367 0.049 Uiso 1 1 calc R U . . .
C47 C 0.3874(4) 0.5959(3) 0.0988(3) 0.0371(8) Uani 1 1 d . . . . .
H47 H 0.368839 0.668845 0.070257 0.044 Uiso 1 1 calc R U . . .
N48 N 0.4990(3) 0.5292(2) 0.1221(2) 0.0282(6) Uani 1 1 d . . . . .
C49 C 0.5971(3) 0.5509(3) 0.1107(3) 0.0296(7) Uani 1 1 d . . . . .
H49 H 0.603667 0.617017 0.083318 0.036 Uiso 1 1 calc R U . . .
B50A B 0.4481(6) 0.8376(5) 0.1998(4) 0.0112(16) Uiso 0.6 1 d D U P . .
F51A F 0.4718(9) 0.7452(6) 0.2433(5) 0.0345(16) Uiso 0.3 1 d D U P A 1
F52A F 0.5358(8) 0.8713(8) 0.1471(6) 0.031(2) Uiso 0.3 1 d D U P A 1
F53A F 0.3877(7) 0.9198(6) 0.2664(6) 0.0254(16) Uiso 0.3 1 d D U P A 1
F54A F 0.3694(9) 0.8764(9) 0.1271(8) 0.063(3) Uiso 0.3 1 d D U P A 1
F51B F 0.3511(9) 0.9258(8) 0.2277(9) 0.071(3) Uiso 0.3 1 d D U P A 2
F52B F 0.5583(8) 0.8257(10) 0.1602(8) 0.065(3) Uiso 0.3 1 d D U P A 2
F53B F 0.4286(8) 0.7453(6) 0.2411(6) 0.0376(18) Uiso 0.3 1 d D U P A 2
F54B F 0.4045(12) 0.8345(12) 0.1030(8) 0.069(3) Uiso 0.3 1 d D U P A 2
Si5C Si 0.4260(6) 0.8422(5) 0.1953(4) 0.0274(17) Uiso 0.2 1 d D U P B 3
F51C F 0.4214(12) 0.7972(12) 0.0979(8) 0.050(4) Uiso 0.2 1 d D U P B 3
F52C F 0.5229(15) 0.7362(11) 0.2360(12) 0.085(5) Uiso 0.2 1 d D U P B 3
F53C F 0.4107(11) 0.8980(11) 0.2865(9) 0.041(4) Uiso 0.2 1 d D U P B 3
F54C F 0.3075(9) 0.9404(9) 0.1715(9) 0.050(3) Uiso 0.2 1 d D U P B 3
F55C F 0.3446(17) 0.7817(15) 0.2505(13) 0.124(7) Uiso 0.2 1 d D U P B 3
F56C F 0.5099(11) 0.8815(11) 0.1363(9) 0.039(4) Uiso 0.2 1 d D U P B 3
B57 B 1.2366(4) 0.2501(4) 0.3859(3) 0.0334(8) Uani 1 1 d . . . . .
F58 F 1.2656(2) 0.1507(2) 0.4434(2) 0.0563(7) Uani 1 1 d . . . . .
F59 F 1.2747(2) 0.2291(2) 0.28765(19) 0.0501(6) Uani 1 1 d . . . . .
F60 F 1.1141(2) 0.3088(2) 0.39896(19) 0.0452(6) Uani 1 1 d . . . . .
F61 F 1.2902(3) 0.3101(2) 0.4083(2) 0.0599(7) Uani 1 1 d . . . . .
C62 C 0.3973(4) 0.1273(4) 0.0831(3) 0.0466(10) Uani 1 1 d . . . . .
H62A H 0.384009 0.142115 0.151730 0.070 Uiso 1 1 calc R U . . .
H62B H 0.466918 0.138282 0.048598 0.070 Uiso 1 1 calc R U . . .
H62C H 0.409952 0.051745 0.080821 0.070 Uiso 1 1 calc R U . . .
N63 N 0.2942(3) 0.2020(3) 0.0356(2) 0.0362(7) Uani 1 1 d . . . . .
O64 O 0.2742(3) 0.2990(2) 0.0231(2) 0.0455(7) Uani 1 1 d . . . . .
O65 O 0.2295(4) 0.1685(3) 0.0141(4) 0.0744(12) Uani 1 1 d . . . . .
C66A C 1.0575(10) 0.5728(10) 0.3949(8) 0.072(3) Uiso 0.55 1 d D U P C 1
H66D H 1.123824 0.589920 0.361815 0.107 Uiso 0.55 1 calc R U P C 1
H66E H 1.013686 0.620600 0.447256 0.107 Uiso 0.55 1 calc R U P C 1
H66F H 1.087133 0.496476 0.423188 0.107 Uiso 0.55 1 calc R U P C 1
N67A N 0.9812(9) 0.5896(9) 0.3251(7) 0.068(2) Uiso 0.55 1 d D U P C 1
O68A O 0.8950(9) 0.5735(10) 0.3499(8) 0.113(3) Uiso 0.55 1 d D U P C 1
O69A O 1.0217(9) 0.6034(9) 0.2377(7) 0.100(3) Uiso 0.55 1 d D U P C 1
C66B C 0.838(3) 0.650(4) 0.300(3) 0.110(10) Uiso 0.15 1 d D U P D 4
H66G H 0.870312 0.661524 0.352754 0.165 Uiso 0.15 1 calc R U P D 4
H66H H 0.832802 0.579609 0.314029 0.165 Uiso 0.15 1 calc R U P D 4
H66I H 0.890504 0.650470 0.237611 0.165 Uiso 0.15 1 calc R U P D 4
N67B N 0.725(2) 0.735(3) 0.291(2) 0.086(6) Uiso 0.15 1 d D U P D 4
O68B O 0.660(2) 0.7801(18) 0.3689(14) 0.054(5) Uiso 0.15 1 d D U P D 4
O69B O 0.6636(17) 0.7423(17) 0.2314(13) 0.047(4) Uiso 0.15 1 d D U P D 4
C66C C 1.0769(10) 0.5766(11) 0.3282(10) 0.040(3) Uiso 0.3 1 d D U P E 2
H66A H 1.111548 0.538432 0.388065 0.060 Uiso 0.3 1 calc R U P E 2
H66B H 1.109961 0.527236 0.276296 0.060 Uiso 0.3 1 calc R U P E 2
H66C H 1.094597 0.640599 0.306953 0.060 Uiso 0.3 1 calc R U P E 2
C67C C 0.9456(12) 0.6125(12) 0.3488(11) 0.041(3) Uiso 0.3 1 d D U P E 2
H67A H 0.927127 0.548183 0.370861 0.050 Uiso 0.3 1 calc R U P E 2
H67B H 0.911720 0.661861 0.401604 0.050 Uiso 0.3 1 calc R U P E 2
O68C O 0.8967(8) 0.6671(8) 0.2626(7) 0.0435(19) Uiso 0.3 1 d D U P E 2
C69C C 0.8189(14) 0.7876(12) 0.2964(14) 0.068(3) Uiso 0.3 1 d D U P E 2
H69A H 0.850817 0.802104 0.348663 0.081 Uiso 0.3 1 calc R U P E 2
H69B H 0.810983 0.844836 0.240541 0.081 Uiso 0.3 1 calc R U P E 2
C70C C 0.7086(13) 0.7774(14) 0.3329(15) 0.059(4) Uiso 0.3 1 d D U P E 2
H70A H 0.649428 0.846218 0.357199 0.089 Uiso 0.3 1 calc R U P E 2
H70B H 0.681291 0.760713 0.279648 0.089 Uiso 0.3 1 calc R U P E 2
H70C H 0.720673 0.718465 0.386544 0.089 Uiso 0.3 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.924(3) . ?
Fe1 N9 1.979(3) . ?
Fe1 N18 1.989(3) . ?
Fe1 N26 1.920(3) . ?
Fe1 N33 1.998(3) . ?
Fe1 N42 2.002(3) . ?
N2 C3 1.354(4) . ?
N2 C7 1.350(4) . ?
C3 C4 1.381(5) . ?
C3 C8 1.458(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(5) . ?
C7 C17 1.457(5) . ?
C8 N9 1.388(4) . ?
C8 C16 1.366(5) . ?
N9 C10 1.330(4) . ?
C10 C11 1.410(5) . ?
C10 N15 1.398(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.415(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.338(6) . ?
C14 H14 0.9500 . ?
C14 N15 1.392(4) . ?
N15 C16 1.375(5) . ?
C16 H16 0.9500 . ?
C17 N18 1.378(4) . ?
C17 C25 1.361(5) . ?
N18 C19 1.331(4) . ?
C19 C20 1.404(6) . ?
C19 N24 1.397(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.358(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.421(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.334(7) . ?
C23 H23 0.9500 . ?
C23 N24 1.384(5) . ?
N24 C25 1.377(6) . ?
C25 H25 0.9500 . ?
N26 C27 1.351(4) . ?
N26 C31 1.356(4) . ?
C27 C28 1.389(5) . ?
C27 C32 1.452(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(5) . ?
C31 C41 1.459(5) . ?
C32 N33 1.392(4) . ?
C32 C40 1.358(5) . ?
N33 C34 1.322(4) . ?
C34 C35 1.419(4) . ?
C34 N39 1.401(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.362(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.424(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.350(5) . ?
C38 H38 0.9500 . ?
C38 N39 1.379(5) . ?
N39 C40 1.376(4) . ?
C40 H40 0.9500 . ?
C41 N42 1.387(4) . ?
C41 C49 1.356(5) . ?
N42 C43 1.332(4) . ?
C43 C44 1.413(5) . ?
C43 N48 1.394(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.356(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.417(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.351(6) . ?
C47 H47 0.9500 . ?
C47 N48 1.384(5) . ?
N48 C49 1.380(5) . ?
C49 H49 0.9500 . ?
B50A F51A 1.236(9) . ?
B50A F52A 1.415(9) . ?
B50A F53A 1.432(8) . ?
B50A F54A 1.441(10) . ?
B50A F51B 1.346(10) . ?
B50A F52B 1.352(10) . ?
B50A F53B 1.395(9) . ?
B50A F54B 1.576(11) . ?
Si5C F51C 1.610(11) . ?
Si5C F52C 1.544(13) . ?
Si5C F53C 1.534(11) . ?
Si5C F54C 1.573(11) . ?
Si5C F55C 1.599(13) . ?
Si5C F56C 1.450(11) . ?
B57 F58 1.388(5) . ?
B57 F59 1.397(5) . ?
B57 F60 1.401(5) . ?
B57 F61 1.379(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 N63 1.468(6) . ?
N63 O64 1.223(4) . ?
N63 O65 1.209(5) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C66A N67A 1.435(11) . ?
N67A O68A 1.186(11) . ?
N67A O69A 1.243(11) . ?
C66B H66G 0.9800 . ?
C66B H66H 0.9800 . ?
C66B H66I 0.9800 . ?
C66B N67B 1.418(18) . ?
N67B O68B 1.293(18) . ?
N67B O69B 1.219(18) . ?
C66C H66A 0.9800 . ?
C66C H66B 0.9800 . ?
C66C H66C 0.9800 . ?
C66C C67C 1.505(14) . ?
C67C H67A 0.9900 . ?
C67C H67B 0.9900 . ?
C67C O68C 1.406(14) . ?
O68C C69C 1.608(14) . ?
C69C H69A 0.9900 . ?
C69C H69B 0.9900 . ?
C69C C70C 1.454(16) . ?
C70C H70A 0.9800 . ?
C70C H70B 0.9800 . ?
C70C H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 80.37(11) . . ?
N2 Fe1 N18 80.71(12) . . ?
N2 Fe1 N33 98.99(11) . . ?
N2 Fe1 N42 99.76(11) . . ?
N9 Fe1 N18 161.06(12) . . ?
N9 Fe1 N33 92.03(10) . . ?
N9 Fe1 N42 91.06(11) . . ?
N18 Fe1 N33 91.78(10) . . ?
N18 Fe1 N42 91.28(11) . . ?
N26 Fe1 N2 178.78(11) . . ?
N26 Fe1 N9 100.73(11) . . ?
N26 Fe1 N18 98.20(11) . . ?
N26 Fe1 N33 80.46(11) . . ?
N26 Fe1 N42 80.79(11) . . ?
N33 Fe1 N42 161.24(11) . . ?
C3 N2 Fe1 120.1(2) . . ?
C7 N2 Fe1 119.4(2) . . ?
C7 N2 C3 120.5(3) . . ?
N2 C3 C4 121.2(3) . . ?
N2 C3 C8 110.3(3) . . ?
C4 C3 C8 128.5(3) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.3(3) . . ?
C7 C6 H6 120.9 . . ?
N2 C7 C6 121.1(3) . . ?
N2 C7 C17 110.8(3) . . ?
C6 C7 C17 128.1(3) . . ?
N9 C8 C3 115.2(3) . . ?
C16 C8 C3 134.1(3) . . ?
C16 C8 N9 110.7(3) . . ?
C8 N9 Fe1 113.8(2) . . ?
C10 N9 Fe1 139.9(2) . . ?
C10 N9 C8 106.2(3) . . ?
N9 C10 C11 131.7(3) . . ?
N9 C10 N15 109.5(3) . . ?
N15 C10 C11 118.9(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 N15 118.9(3) . . ?
N15 C14 H14 120.6 . . ?
C14 N15 C10 121.5(3) . . ?
C16 N15 C10 107.9(3) . . ?
C16 N15 C14 130.6(3) . . ?
C8 C16 N15 105.7(3) . . ?
C8 C16 H16 127.1 . . ?
N15 C16 H16 127.1 . . ?
N18 C17 C7 115.7(3) . . ?
C25 C17 C7 133.5(3) . . ?
C25 C17 N18 110.8(3) . . ?
C17 N18 Fe1 113.2(2) . . ?
C19 N18 Fe1 139.8(2) . . ?
C19 N18 C17 106.8(3) . . ?
N18 C19 C20 132.2(3) . . ?
N18 C19 N24 108.7(3) . . ?
N24 C19 C20 119.1(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 N24 119.1(4) . . ?
N24 C23 H23 120.5 . . ?
C23 N24 C19 121.4(4) . . ?
C25 N24 C19 108.2(3) . . ?
C25 N24 C23 130.5(4) . . ?
C17 C25 N24 105.5(3) . . ?
C17 C25 H25 127.3 . . ?
N24 C25 H25 127.3 . . ?
C27 N26 Fe1 120.1(2) . . ?
C27 N26 C31 120.2(3) . . ?
C31 N26 Fe1 119.7(2) . . ?
N26 C27 C28 121.1(3) . . ?
N26 C27 C32 110.8(3) . . ?
C28 C27 C32 128.0(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(3) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
N26 C31 C30 121.0(3) . . ?
N26 C31 C41 110.8(3) . . ?
C30 C31 C41 128.2(3) . . ?
N33 C32 C27 115.5(3) . . ?
C40 C32 C27 133.7(3) . . ?
C40 C32 N33 110.8(3) . . ?
C32 N33 Fe1 113.0(2) . . ?
C34 N33 Fe1 140.6(2) . . ?
C34 N33 C32 106.2(3) . . ?
N33 C34 C35 132.2(3) . . ?
N33 C34 N39 109.5(3) . . ?
N39 C34 C35 118.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 N39 118.8(3) . . ?
N39 C38 H38 120.6 . . ?
C38 N39 C34 122.3(3) . . ?
C40 N39 C34 107.7(3) . . ?
C40 N39 C38 130.0(3) . . ?
C32 C40 N39 105.7(3) . . ?
C32 C40 H40 127.1 . . ?
N39 C40 H40 127.1 . . ?
N42 C41 C31 115.6(3) . . ?
C49 C41 C31 133.5(3) . . ?
C49 C41 N42 110.9(3) . . ?
C41 N42 Fe1 112.8(2) . . ?
C43 N42 Fe1 140.5(2) . . ?
C43 N42 C41 106.3(3) . . ?
N42 C43 C44 132.2(3) . . ?
N42 C43 N48 109.1(3) . . ?
N48 C43 C44 118.7(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(4) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.7 . . ?
C46 C47 N48 118.6(4) . . ?
N48 C47 H47 120.7 . . ?
C47 N48 C43 122.0(3) . . ?
C49 N48 C43 108.1(3) . . ?
C49 N48 C47 129.9(3) . . ?
C41 C49 N48 105.5(3) . . ?
C41 C49 H49 127.2 . . ?
N48 C49 H49 127.2 . . ?
F51A B50A F52A 122.6(8) . . ?
F51A B50A F53A 111.2(6) . . ?
F51A B50A F54A 119.3(8) . . ?
F52A B50A F53A 100.9(6) . . ?
F52A B50A F54A 98.6(7) . . ?
F53A B50A F54A 100.8(7) . . ?
F51B B50A F52B 131.5(8) . . ?
F51B B50A F53B 107.6(7) . . ?
F51B B50A F54B 94.2(8) . . ?
F52B B50A F53B 119.3(8) . . ?
F52B B50A F54B 97.8(7) . . ?
F53B B50A F54B 89.5(7) . . ?
F52C Si5C F51C 97.1(8) . . ?
F52C Si5C F54C 166.6(9) . . ?
F52C Si5C F55C 81.6(8) . . ?
F53C Si5C F51C 171.1(8) . . ?
F53C Si5C F52C 91.0(8) . . ?
F53C Si5C F54C 86.2(7) . . ?
F53C Si5C F55C 92.3(8) . . ?
F54C Si5C F51C 85.1(7) . . ?
F54C Si5C F55C 85.3(8) . . ?
F55C Si5C F51C 85.3(8) . . ?
F56C Si5C F51C 87.4(7) . . ?
F56C Si5C F52C 93.4(8) . . ?
F56C Si5C F53C 95.7(7) . . ?
F56C Si5C F54C 100.0(7) . . ?
F56C Si5C F55C 170.6(9) . . ?
F58 B57 F59 108.1(3) . . ?
F58 B57 F60 109.1(3) . . ?
F59 B57 F60 108.7(3) . . ?
F61 B57 F58 111.7(4) . . ?
F61 B57 F59 108.7(3) . . ?
F61 B57 F60 110.4(3) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N63 C62 H62A 109.5 . . ?
N63 C62 H62B 109.5 . . ?
N63 C62 H62C 109.5 . . ?
O64 N63 C62 117.4(3) . . ?
O65 N63 C62 120.6(4) . . ?
O65 N63 O64 121.9(4) . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
N67A C66A H66D 109.5 . . ?
N67A C66A H66E 109.5 . . ?
N67A C66A H66F 109.5 . . ?
O68A N67A C66A 120.5(10) . . ?
O68A N67A O69A 123.3(10) . . ?
O69A N67A C66A 115.1(9) . . ?
H66G C66B H66H 109.5 . . ?
H66G C66B H66I 109.5 . . ?
H66H C66B H66I 109.5 . . ?
N67B C66B H66G 109.5 . . ?
N67B C66B H66H 109.5 . . ?
N67B C66B H66I 109.5 . . ?
O68B N67B C66B 119(2) . . ?
O69B N67B C66B 124(2) . . ?
O69B N67B O68B 110.2(18) . . ?
H66A C66C H66B 109.5 . . ?
H66A C66C H66C 109.5 . . ?
H66B C66C H66C 109.5 . . ?
C67C C66C H66A 109.5 . . ?
C67C C66C H66B 109.5 . . ?
C67C C66C H66C 109.5 . . ?
C66C C67C H67A 109.9 . . ?
C66C C67C H67B 109.9 . . ?
H67A C67C H67B 108.3 . . ?
O68C C67C C66C 109.1(11) . . ?
O68C C67C H67A 109.9 . . ?
O68C C67C H67B 109.9 . . ?
C67C O68C C69C 100.3(10) . . ?
O68C C69C H69A 112.0 . . ?
O68C C69C H69B 112.0 . . ?
H69A C69C H69B 109.7 . . ?
C70C C69C O68C 98.8(11) . . ?
C70C C69C H69A 112.0 . . ?
C70C C69C H69B 112.0 . . ?
C69C C70C H70A 109.5 . . ?
C69C C70C H70B 109.5 . . ?
C69C C70C H70C 109.5 . . ?
H70A C70C H70B 109.5 . . ?
H70A C70C H70C 109.5 . . ?
H70B C70C H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C3 C4 178.2(3) . . . . ?
Fe1 N2 C3 C8 0.9(4) . . . . ?
Fe1 N2 C7 C6 -178.5(3) . . . . ?
Fe1 N2 C7 C17 0.7(4) . . . . ?
Fe1 N9 C10 C11 4.1(6) . . . . ?
Fe1 N9 C10 N15 -175.4(2) . . . . ?
Fe1 N18 C19 C20 8.1(6) . . . . ?
Fe1 N18 C19 N24 -172.6(3) . . . . ?
Fe1 N26 C27 C28 177.0(2) . . . . ?
Fe1 N26 C27 C32 -1.3(3) . . . . ?
Fe1 N26 C31 C30 -176.8(3) . . . . ?
Fe1 N26 C31 C41 2.0(3) . . . . ?
Fe1 N33 C34 C35 -8.4(5) . . . . ?
Fe1 N33 C34 N39 172.4(2) . . . . ?
Fe1 N42 C43 C44 -8.3(6) . . . . ?
Fe1 N42 C43 N48 172.0(2) . . . . ?
N2 C3 C4 C5 0.8(5) . . . . ?
N2 C3 C8 N9 2.7(4) . . . . ?
N2 C3 C8 C16 -179.3(4) . . . . ?
N2 C7 C17 N18 2.8(4) . . . . ?
N2 C7 C17 C25 -176.4(4) . . . . ?
C3 N2 C7 C6 0.8(5) . . . . ?
C3 N2 C7 C17 -180.0(3) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C3 C8 N9 Fe1 -4.9(3) . . . . ?
C3 C8 N9 C10 177.3(3) . . . . ?
C3 C8 C16 N15 -177.8(3) . . . . ?
C4 C3 C8 N9 -174.4(3) . . . . ?
C4 C3 C8 C16 3.7(6) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C5 C6 C7 N2 -0.2(5) . . . . ?
C5 C6 C7 C17 -179.3(3) . . . . ?
C6 C7 C17 N18 -178.1(3) . . . . ?
C6 C7 C17 C25 2.8(6) . . . . ?
C7 N2 C3 C4 -1.1(5) . . . . ?
C7 N2 C3 C8 -178.4(3) . . . . ?
C7 C17 N18 Fe1 -4.8(4) . . . . ?
C7 C17 N18 C19 179.5(3) . . . . ?
C7 C17 C25 N24 179.7(4) . . . . ?
C8 C3 C4 C5 177.6(3) . . . . ?
C8 N9 C10 C11 -179.0(3) . . . . ?
C8 N9 C10 N15 1.6(3) . . . . ?
N9 C8 C16 N15 0.4(4) . . . . ?
N9 C10 C11 C12 178.8(3) . . . . ?
N9 C10 N15 C14 -179.4(3) . . . . ?
N9 C10 N15 C16 -1.4(4) . . . . ?
C10 C11 C12 C13 1.4(6) . . . . ?
C10 N15 C16 C8 0.6(4) . . . . ?
C11 C10 N15 C14 1.1(5) . . . . ?
C11 C10 N15 C16 179.1(3) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 N15 -0.5(6) . . . . ?
C13 C14 N15 C10 0.1(5) . . . . ?
C13 C14 N15 C16 -177.4(4) . . . . ?
C14 N15 C16 C8 178.3(3) . . . . ?
N15 C10 C11 C12 -1.8(5) . . . . ?
C16 C8 N9 Fe1 176.6(2) . . . . ?
C16 C8 N9 C10 -1.3(4) . . . . ?
C17 N18 C19 C20 -178.0(4) . . . . ?
C17 N18 C19 N24 1.3(4) . . . . ?
N18 C17 C25 N24 0.6(4) . . . . ?
N18 C19 C20 C21 -180.0(4) . . . . ?
N18 C19 N24 C23 179.0(3) . . . . ?
N18 C19 N24 C25 -1.0(4) . . . . ?
C19 C20 C21 C22 0.8(6) . . . . ?
C19 N24 C25 C17 0.2(4) . . . . ?
C20 C19 N24 C23 -1.6(5) . . . . ?
C20 C19 N24 C25 178.4(3) . . . . ?
C20 C21 C22 C23 -1.8(7) . . . . ?
C21 C22 C23 N24 1.0(7) . . . . ?
C22 C23 N24 C19 0.7(6) . . . . ?
C22 C23 N24 C25 -179.3(4) . . . . ?
C23 N24 C25 C17 -179.8(4) . . . . ?
N24 C19 C20 C21 0.8(5) . . . . ?
C25 C17 N18 Fe1 174.5(2) . . . . ?
C25 C17 N18 C19 -1.2(4) . . . . ?
N26 C27 C28 C29 0.2(5) . . . . ?
N26 C27 C32 N33 -2.2(4) . . . . ?
N26 C27 C32 C40 176.4(3) . . . . ?
N26 C31 C41 N42 -4.6(4) . . . . ?
N26 C31 C41 C49 174.4(3) . . . . ?
C27 N26 C31 C30 1.2(5) . . . . ?
C27 N26 C31 C41 179.9(3) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C27 C32 N33 Fe1 4.5(3) . . . . ?
C27 C32 N33 C34 -179.4(2) . . . . ?
C27 C32 C40 N39 -179.4(3) . . . . ?
C28 C27 C32 N33 179.6(3) . . . . ?
C28 C27 C32 C40 -1.8(6) . . . . ?
C28 C29 C30 C31 0.1(6) . . . . ?
C29 C30 C31 N26 -0.8(5) . . . . ?
C29 C30 C31 C41 -179.3(3) . . . . ?
C30 C31 C41 N42 174.1(3) . . . . ?
C30 C31 C41 C49 -7.0(6) . . . . ?
C31 N26 C27 C28 -0.9(4) . . . . ?
C31 N26 C27 C32 -179.2(3) . . . . ?
C31 C41 N42 Fe1 5.0(3) . . . . ?
C31 C41 N42 C43 -180.0(3) . . . . ?
C31 C41 C49 N48 -179.6(3) . . . . ?
C32 C27 C28 C29 178.2(3) . . . . ?
C32 N33 C34 C35 177.3(3) . . . . ?
C32 N33 C34 N39 -1.9(3) . . . . ?
N33 C32 C40 N39 -0.7(3) . . . . ?
N33 C34 C35 C36 179.5(3) . . . . ?
N33 C34 N39 C38 -178.0(3) . . . . ?
N33 C34 N39 C40 1.5(3) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C34 N39 C40 C32 -0.4(3) . . . . ?
C35 C34 N39 C38 2.6(4) . . . . ?
C35 C34 N39 C40 -177.8(3) . . . . ?
C35 C36 C37 C38 1.3(5) . . . . ?
C36 C37 C38 N39 0.0(5) . . . . ?
C37 C38 N39 C34 -2.0(5) . . . . ?
C37 C38 N39 C40 178.6(3) . . . . ?
C38 N39 C40 C32 179.0(3) . . . . ?
N39 C34 C35 C36 -1.3(4) . . . . ?
C40 C32 N33 Fe1 -174.4(2) . . . . ?
C40 C32 N33 C34 1.7(3) . . . . ?
C41 N42 C43 C44 178.9(3) . . . . ?
C41 N42 C43 N48 -0.7(3) . . . . ?
N42 C41 C49 N48 -0.6(4) . . . . ?
N42 C43 C44 C45 179.1(3) . . . . ?
N42 C43 N48 C47 -178.8(3) . . . . ?
N42 C43 N48 C49 0.4(4) . . . . ?
C43 C44 C45 C46 0.6(5) . . . . ?
C43 N48 C49 C41 0.2(4) . . . . ?
C44 C43 N48 C47 1.5(5) . . . . ?
C44 C43 N48 C49 -179.3(3) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C45 C46 C47 N48 0.4(6) . . . . ?
C46 C47 N48 C43 -1.1(5) . . . . ?
C46 C47 N48 C49 179.9(4) . . . . ?
C47 N48 C49 C41 179.2(3) . . . . ?
N48 C43 C44 C45 -1.3(5) . . . . ?
C49 C41 N42 Fe1 -174.2(2) . . . . ?
C49 C41 N42 C43 0.9(3) . . . . ?
C66C C67C O68C C69C -115.2(12) . . . . ?
C67C O68C C69C C70C -91.7(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitromethane/diethyl ether'
####################################################################### 
# 
# 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_rk172_acetone
_database_code_depnum_ccdc_archive 'CCDC 2288878'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[2,6-Bis(imidazo[1,2-a]pyrimidin-2-yl)pyridine]iron(II)ditetrafluoroborate acetone solvate'
_chemical_formula_moiety         'C34 H22 Fe N14, 2(B F4), C3 H6 O'
_chemical_formula_sum            'C37 H28 B2 F8 Fe N14 O'
_chemical_formula_weight         914.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H22 N14 Fe1 B2 F8'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2776(3)
_cell_length_b                   13.2858(4)
_cell_length_c                   13.6211(3)
_cell_angle_alpha                102.783(2)
_cell_angle_beta                 101.448(2)
_cell_angle_gamma                117.943(3)
_cell_volume                     1938.57(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8029
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      73.7470
_cell_measurement_theta_min      3.5470
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14940
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         3.553
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6231
_reflns_number_total             6681
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+0.4158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          
; 
 No disorder is present in the model, and no restraints were applied to the 
 refinement. All non-H atoms were refined anisotropically, and H atoms were
 placed in calculated positions and refined using a riding model. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C16(H16), C21(H21),
 C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30), C36(H36), C37(H37),
  C38(H38), C40(H40), C45(H45), C46(H46), C47(H47), C49(H49)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.72354(3) 0.52473(3) 0.75541(2) 0.01718(10) Uani 1 1 d . . . . .
N2 N 0.71070(14) 0.57224(15) 0.61443(14) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.62638(18) 0.48809(19) 0.52035(17) 0.0212(4) Uani 1 1 d . . . . .
C4 C 0.6274(2) 0.5065(2) 0.42388(18) 0.0257(5) Uani 1 1 d . . . . .
H4 H 0.565783 0.445836 0.357506 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7215(2) 0.6165(2) 0.42776(18) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.725083 0.631795 0.363239 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8099(2) 0.7036(2) 0.52504(18) 0.0255(5) Uani 1 1 d . . . . .
H6 H 0.874560 0.779033 0.528210 0.031 Uiso 1 1 calc R U . . .
C7 C 0.80265(18) 0.67904(19) 0.61861(17) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.53526(18) 0.37660(19) 0.53038(17) 0.0210(4) Uani 1 1 d . . . . .
N9 N 0.54809(14) 0.37133(15) 0.63261(13) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.45203(18) 0.26420(19) 0.61850(17) 0.0211(4) Uani 1 1 d . . . . .
N11 N 0.42290(16) 0.21890(17) 0.69502(15) 0.0258(4) Uani 1 1 d . . . . .
C12 C 0.3202(2) 0.1115(2) 0.6608(2) 0.0299(5) Uani 1 1 d . . . . .
H12 H 0.296859 0.076825 0.712617 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2427(2) 0.0448(2) 0.5519(2) 0.0327(5) Uani 1 1 d . . . . .
H13 H 0.169351 -0.031704 0.532528 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2733(2) 0.0900(2) 0.4757(2) 0.0301(5) Uani 1 1 d . . . . .
H14 H 0.223264 0.046745 0.401986 0.036 Uiso 1 1 calc R U . . .
N15 N 0.38014(15) 0.20154(16) 0.50975(15) 0.0237(4) Uani 1 1 d . . . . .
C16 C 0.43382(19) 0.2735(2) 0.45432(17) 0.0243(4) Uani 1 1 d . . . . .
H16 H 0.406094 0.255246 0.379025 0.029 Uiso 1 1 calc R U . . .
C17 C 0.88965(17) 0.75913(19) 0.72685(17) 0.0204(4) Uani 1 1 d . . . . .
N18 N 0.88001(15) 0.71139(15) 0.80738(14) 0.0198(4) Uani 1 1 d . . . . .
C19 C 0.96918(18) 0.80081(19) 0.89588(17) 0.0211(4) Uani 1 1 d . . . . .
N20 N 0.99703(16) 0.79806(17) 0.99583(15) 0.0252(4) Uani 1 1 d . . . . .
C21 C 1.0897(2) 0.9004(2) 1.07128(19) 0.0303(5) Uani 1 1 d . . . . .
H21 H 1.112325 0.900659 1.142062 0.036 Uiso 1 1 calc R U . . .
C22 C 1.1578(2) 1.0102(2) 1.05383(19) 0.0314(5) Uani 1 1 d . . . . .
H22 H 1.222399 1.082004 1.111974 0.038 Uiso 1 1 calc R U . . .
C23 C 1.12963(19) 1.0114(2) 0.95334(19) 0.0290(5) Uani 1 1 d . . . . .
H23 H 1.174420 1.083228 0.938718 0.035 Uiso 1 1 calc R U . . .
N24 N 1.03492(15) 0.90628(16) 0.87395(15) 0.0228(4) Uani 1 1 d . . . . .
C25 C 0.98411(19) 0.87792(19) 0.76534(18) 0.0235(4) Uani 1 1 d . . . . .
H25 H 1.009570 0.930119 0.725829 0.028 Uiso 1 1 calc R U . . .
N26 N 0.76959(15) 0.46620(15) 0.88336(14) 0.0203(4) Uani 1 1 d . . . . .
C27 C 0.74406(18) 0.49402(19) 0.97250(17) 0.0226(4) Uani 1 1 d . . . . .
C28 C 0.7762(2) 0.4612(2) 1.05845(18) 0.0275(5) Uani 1 1 d . . . . .
H28 H 0.756747 0.480151 1.120737 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8370(2) 0.4004(2) 1.05114(19) 0.0295(5) Uani 1 1 d . . . . .
H29 H 0.859637 0.377032 1.108719 0.035 Uiso 1 1 calc R U . . .
C30 C 0.86471(19) 0.37372(19) 0.96000(18) 0.0273(5) Uani 1 1 d . . . . .
H30 H 0.906982 0.332738 0.954323 0.033 Uiso 1 1 calc R U . . .
C31 C 0.82936(18) 0.40819(18) 0.87671(18) 0.0234(4) Uani 1 1 d . . . . .
C32 C 0.68233(18) 0.56063(18) 0.96816(16) 0.0212(4) Uani 1 1 d . . . . .
N33 N 0.65471(15) 0.58288(15) 0.87483(13) 0.0200(4) Uani 1 1 d . . . . .
C34 C 0.60569(18) 0.64891(19) 0.89394(16) 0.0210(4) Uani 1 1 d . . . . .
N35 N 0.56597(16) 0.69419(17) 0.82721(15) 0.0250(4) Uani 1 1 d . . . . .
C36 C 0.5209(2) 0.7577(2) 0.86509(19) 0.0290(5) Uani 1 1 d . . . . .
H36 H 0.491931 0.790538 0.819677 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5129(2) 0.7802(2) 0.9685(2) 0.0313(5) Uani 1 1 d . . . . .
H37 H 0.479968 0.827214 0.991435 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5526(2) 0.7339(2) 1.03446(18) 0.0289(5) Uani 1 1 d . . . . .
H38 H 0.547590 0.746654 1.104314 0.035 Uiso 1 1 calc R U . . .
N39 N 0.60009(15) 0.66813(16) 0.99749(14) 0.0229(4) Uani 1 1 d . . . . .
C40 C 0.64899(18) 0.6111(2) 1.04342(17) 0.0239(4) Uani 1 1 d . . . . .
H40 H 0.657656 0.607657 1.113325 0.029 Uiso 1 1 calc R U . . .
C41 C 0.85244(18) 0.38811(19) 0.77605(18) 0.0235(4) Uani 1 1 d . . . . .
N42 N 0.81273(15) 0.42991(15) 0.70288(14) 0.0220(4) Uani 1 1 d . . . . .
C43 C 0.84338(18) 0.40002(19) 0.61904(18) 0.0231(4) Uani 1 1 d . . . . .
N44 N 0.82055(17) 0.41957(18) 0.52660(16) 0.0279(4) Uani 1 1 d . . . . .
C45 C 0.8567(2) 0.3775(2) 0.45373(19) 0.0302(5) Uani 1 1 d . . . . .
H45 H 0.839674 0.388350 0.387094 0.036 Uiso 1 1 calc R U . . .
C46 C 0.9195(2) 0.3169(2) 0.4678(2) 0.0316(5) Uani 1 1 d . . . . .
H46 H 0.944172 0.289060 0.412413 0.038 Uiso 1 1 calc R U . . .
C47 C 0.9435(2) 0.2997(2) 0.5622(2) 0.0316(5) Uani 1 1 d . . . . .
H47 H 0.986566 0.260866 0.575127 0.038 Uiso 1 1 calc R U . . .
N48 N 0.90359(16) 0.34009(17) 0.63822(15) 0.0258(4) Uani 1 1 d . . . . .
C49 C 0.9090(2) 0.3328(2) 0.73826(18) 0.0268(5) Uani 1 1 d . . . . .
H49 H 0.944581 0.296970 0.773569 0.032 Uiso 1 1 calc R U . . .
B50 B 0.0845(2) 0.1737(2) 0.7105(2) 0.0227(5) Uani 1 1 d . . . . .
F51 F 0.14129(12) 0.30081(11) 0.74443(11) 0.0321(3) Uani 1 1 d . . . . .
F52 F 0.15494(12) 0.14491(12) 0.77400(12) 0.0354(3) Uani 1 1 d . . . . .
F53 F 0.07076(14) 0.12941(14) 0.60353(11) 0.0401(3) Uani 1 1 d . . . . .
F54 F -0.03039(12) 0.12339(13) 0.71887(12) 0.0350(3) Uani 1 1 d . . . . .
B55 B 0.2527(3) 0.8415(3) 0.8234(2) 0.0354(6) Uani 1 1 d . . . . .
F56 F 0.3008(3) 0.8807(2) 0.93330(16) 0.0815(7) Uani 1 1 d . . . . .
F57 F 0.32236(16) 0.80807(19) 0.77922(18) 0.0668(6) Uani 1 1 d . . . . .
F58 F 0.13443(14) 0.74076(16) 0.78494(14) 0.0462(4) Uani 1 1 d . . . . .
F59 F 0.25329(17) 0.93472(18) 0.79389(18) 0.0622(5) Uani 1 1 d . . . . .
O60 O 0.35107(18) 0.0292(2) 0.27662(17) 0.0515(5) Uani 1 1 d . . . . .
C61 C 0.4289(2) 0.0050(2) 0.2815(2) 0.0381(6) Uani 1 1 d . . . . .
C62 C 0.5382(3) 0.0650(3) 0.3834(2) 0.0575(8) Uani 1 1 d . . . . .
H62A H 0.534242 0.123661 0.437886 0.086 Uiso 1 1 calc R U . . .
H62B H 0.613023 0.107720 0.367926 0.086 Uiso 1 1 calc R U . . .
H62C H 0.538075 0.002275 0.410157 0.086 Uiso 1 1 calc R U . . .
C63 C 0.4253(3) -0.0799(3) 0.1868(2) 0.0436(6) Uani 1 1 d . . . . .
H63A H 0.358453 -0.102336 0.123081 0.065 Uiso 1 1 calc R U . . .
H63B H 0.412332 -0.153649 0.200388 0.065 Uiso 1 1 calc R U . . .
H63C H 0.502569 -0.039433 0.174580 0.065 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 N2 2.1499(16) . ?
Fe1 N9 2.2076(17) . ?
Fe1 N18 2.1859(17) . ?
Fe1 N26 2.1538(16) . ?
Fe1 N33 2.1849(18) . ?
Fe1 N42 2.1994(18) . ?
N2 C3 1.330(3) . ?
N2 C7 1.349(3) . ?
C3 C4 1.390(3) . ?
C3 C8 1.467(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C17 1.455(3) . ?
C8 N9 1.390(3) . ?
C8 C16 1.361(3) . ?
N9 C10 1.330(3) . ?
C10 N11 1.348(3) . ?
C10 N15 1.395(3) . ?
N11 C12 1.320(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.415(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.348(4) . ?
C14 H14 0.9500 . ?
C14 N15 1.375(3) . ?
N15 C16 1.374(3) . ?
C16 H16 0.9500 . ?
C17 N18 1.382(3) . ?
C17 C25 1.363(3) . ?
N18 C19 1.322(3) . ?
C19 N20 1.351(3) . ?
C19 N24 1.399(3) . ?
N20 C21 1.315(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(3) . ?
C23 H23 0.9500 . ?
C23 N24 1.359(3) . ?
N24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
N26 C27 1.345(3) . ?
N26 C31 1.343(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.464(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C31 C41 1.458(3) . ?
C32 N33 1.386(3) . ?
C32 C40 1.360(3) . ?
N33 C34 1.327(3) . ?
C34 N35 1.347(3) . ?
C34 N39 1.400(3) . ?
N35 C36 1.319(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.410(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.351(4) . ?
C38 H38 0.9500 . ?
C38 N39 1.365(3) . ?
N39 C40 1.378(3) . ?
C40 H40 0.9500 . ?
C41 N42 1.375(3) . ?
C41 C49 1.369(3) . ?
N42 C43 1.328(3) . ?
C43 N44 1.346(3) . ?
C43 N48 1.395(3) . ?
N44 C45 1.313(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.419(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.357(4) . ?
C47 H47 0.9500 . ?
C47 N48 1.371(3) . ?
N48 C49 1.377(3) . ?
C49 H49 0.9500 . ?
B50 F51 1.399(3) . ?
B50 F52 1.389(3) . ?
B50 F53 1.385(3) . ?
B50 F54 1.390(3) . ?
B55 F56 1.372(4) . ?
B55 F57 1.380(4) . ?
B55 F58 1.387(4) . ?
B55 F59 1.382(3) . ?
O60 C61 1.212(3) . ?
C61 C62 1.515(4) . ?
C61 C63 1.489(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 74.45(6) . . ?
N2 Fe1 N18 75.13(6) . . ?
N2 Fe1 N26 164.72(7) . . ?
N2 Fe1 N33 119.88(6) . . ?
N2 Fe1 N42 91.00(7) . . ?
N18 Fe1 N9 148.92(6) . . ?
N18 Fe1 N42 97.19(6) . . ?
N26 Fe1 N9 108.55(6) . . ?
N26 Fe1 N18 102.48(6) . . ?
N26 Fe1 N33 74.95(7) . . ?
N26 Fe1 N42 74.20(7) . . ?
N33 Fe1 N9 98.68(6) . . ?
N33 Fe1 N18 90.93(6) . . ?
N33 Fe1 N42 149.11(6) . . ?
N42 Fe1 N9 89.59(6) . . ?
C3 N2 Fe1 119.82(13) . . ?
C3 N2 C7 120.20(18) . . ?
C7 N2 Fe1 118.69(13) . . ?
N2 C3 C4 122.24(19) . . ?
N2 C3 C8 112.95(18) . . ?
C4 C3 C8 124.8(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(2) . . ?
C7 C6 H6 120.6 . . ?
N2 C7 C6 120.7(2) . . ?
N2 C7 C17 113.43(18) . . ?
C6 C7 C17 125.81(19) . . ?
N9 C8 C3 117.91(18) . . ?
C16 C8 C3 130.43(19) . . ?
C16 C8 N9 111.64(18) . . ?
C8 N9 Fe1 112.91(13) . . ?
C10 N9 Fe1 141.42(14) . . ?
C10 N9 C8 105.08(17) . . ?
N9 C10 N11 127.17(19) . . ?
N9 C10 N15 110.16(18) . . ?
N11 C10 N15 122.66(19) . . ?
C12 N11 C10 115.7(2) . . ?
N11 C12 H12 117.9 . . ?
N11 C12 C13 124.1(2) . . ?
C13 C12 H12 117.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 121.6 . . ?
C13 C14 N15 116.9(2) . . ?
N15 C14 H14 121.6 . . ?
C14 N15 C10 120.80(19) . . ?
C16 N15 C10 107.88(17) . . ?
C16 N15 C14 131.2(2) . . ?
C8 C16 N15 105.23(18) . . ?
C8 C16 H16 127.4 . . ?
N15 C16 H16 127.4 . . ?
N18 C17 C7 117.74(18) . . ?
C25 C17 C7 130.82(19) . . ?
C25 C17 N18 111.44(19) . . ?
C17 N18 Fe1 114.09(13) . . ?
C19 N18 Fe1 140.06(14) . . ?
C19 N18 C17 105.69(16) . . ?
N18 C19 N20 127.74(19) . . ?
N18 C19 N24 110.27(18) . . ?
N20 C19 N24 121.99(19) . . ?
C21 N20 C19 116.05(19) . . ?
N20 C21 H21 117.9 . . ?
N20 C21 C22 124.2(2) . . ?
C22 C21 H21 117.9 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 121.2 . . ?
C22 C23 N24 117.6(2) . . ?
N24 C23 H23 121.2 . . ?
C23 N24 C19 121.00(18) . . ?
C23 N24 C25 131.76(18) . . ?
C25 N24 C19 107.24(17) . . ?
C17 C25 N24 105.34(18) . . ?
C17 C25 H25 127.3 . . ?
N24 C25 H25 127.3 . . ?
C27 N26 Fe1 119.55(14) . . ?
C31 N26 Fe1 120.20(14) . . ?
C31 N26 C27 120.15(18) . . ?
N26 C27 C28 121.2(2) . . ?
N26 C27 C32 113.24(18) . . ?
C28 C27 C32 125.6(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(2) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(2) . . ?
C31 C30 H30 120.7 . . ?
N26 C31 C30 121.5(2) . . ?
N26 C31 C41 113.01(18) . . ?
C30 C31 C41 125.5(2) . . ?
N33 C32 C27 117.75(19) . . ?
C40 C32 C27 131.00(19) . . ?
C40 C32 N33 111.21(19) . . ?
C32 N33 Fe1 114.31(13) . . ?
C34 N33 Fe1 139.46(14) . . ?
C34 N33 C32 105.53(17) . . ?
N33 C34 N35 127.40(19) . . ?
N33 C34 N39 110.32(18) . . ?
N35 C34 N39 122.27(19) . . ?
C36 N35 C34 115.99(19) . . ?
N35 C36 H36 117.8 . . ?
N35 C36 C37 124.3(2) . . ?
C37 C36 H36 117.8 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.1(2) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 121.1 . . ?
C37 C38 N39 117.8(2) . . ?
N39 C38 H38 121.1 . . ?
C38 N39 C34 120.48(19) . . ?
C38 N39 C40 132.48(19) . . ?
C40 N39 C34 107.04(18) . . ?
C32 C40 N39 105.90(18) . . ?
C32 C40 H40 127.1 . . ?
N39 C40 H40 127.1 . . ?
N42 C41 C31 117.89(19) . . ?
C49 C41 C31 131.2(2) . . ?
C49 C41 N42 110.93(19) . . ?
C41 N42 Fe1 114.64(14) . . ?
C43 N42 Fe1 139.03(14) . . ?
C43 N42 C41 106.32(17) . . ?
N42 C43 N44 127.73(19) . . ?
N42 C43 N48 109.73(18) . . ?
N44 C43 N48 122.5(2) . . ?
C45 N44 C43 116.31(19) . . ?
N44 C45 H45 117.8 . . ?
N44 C45 C46 124.4(2) . . ?
C46 C45 H45 117.8 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.5(2) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 121.0 . . ?
C46 C47 N48 118.0(2) . . ?
N48 C47 H47 121.0 . . ?
C47 N48 C43 120.24(19) . . ?
C47 N48 C49 132.19(19) . . ?
C49 N48 C43 107.57(19) . . ?
C41 C49 N48 105.45(18) . . ?
C41 C49 H49 127.3 . . ?
N48 C49 H49 127.3 . . ?
F52 B50 F51 109.40(18) . . ?
F52 B50 F54 110.43(18) . . ?
F53 B50 F51 108.45(18) . . ?
F53 B50 F52 110.98(19) . . ?
F53 B50 F54 108.46(19) . . ?
F54 B50 F51 109.07(19) . . ?
F56 B55 F57 109.0(2) . . ?
F56 B55 F58 110.5(2) . . ?
F56 B55 F59 109.7(3) . . ?
F57 B55 F58 108.6(2) . . ?
F57 B55 F59 109.4(2) . . ?
F59 B55 F58 109.6(2) . . ?
O60 C61 C62 121.2(3) . . ?
O60 C61 C63 122.0(3) . . ?
C63 C61 C62 116.7(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C3 C4 -168.07(16) . . . . ?
Fe1 N2 C3 C8 11.6(2) . . . . ?
Fe1 N2 C7 C6 167.87(15) . . . . ?
Fe1 N2 C7 C17 -10.8(2) . . . . ?
Fe1 N9 C10 N11 11.9(4) . . . . ?
Fe1 N9 C10 N15 -169.03(16) . . . . ?
Fe1 N18 C19 N20 5.1(4) . . . . ?
Fe1 N18 C19 N24 -173.92(15) . . . . ?
Fe1 N26 C27 C28 -177.85(15) . . . . ?
Fe1 N26 C27 C32 1.7(2) . . . . ?
Fe1 N26 C31 C30 177.34(15) . . . . ?
Fe1 N26 C31 C41 -2.1(2) . . . . ?
Fe1 N33 C34 N35 9.8(4) . . . . ?
Fe1 N33 C34 N39 -169.86(15) . . . . ?
Fe1 N42 C43 N44 -2.9(4) . . . . ?
Fe1 N42 C43 N48 178.36(15) . . . . ?
N2 C3 C4 C5 0.9(3) . . . . ?
N2 C3 C8 N9 -0.9(3) . . . . ?
N2 C3 C8 C16 177.2(2) . . . . ?
N2 C7 C17 N18 9.8(3) . . . . ?
N2 C7 C17 C25 -170.8(2) . . . . ?
C3 N2 C7 C6 0.9(3) . . . . ?
C3 N2 C7 C17 -177.76(18) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C8 N9 Fe1 -9.3(2) . . . . ?
C3 C8 N9 C10 177.55(18) . . . . ?
C3 C8 C16 N15 -177.5(2) . . . . ?
C4 C3 C8 N9 178.80(19) . . . . ?
C4 C3 C8 C16 -3.1(4) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 N2 -0.3(3) . . . . ?
C5 C6 C7 C17 178.2(2) . . . . ?
C6 C7 C17 N18 -168.73(19) . . . . ?
C6 C7 C17 C25 10.6(4) . . . . ?
C7 N2 C3 C4 -1.2(3) . . . . ?
C7 N2 C3 C8 178.46(17) . . . . ?
C7 C17 N18 Fe1 -4.4(2) . . . . ?
C7 C17 N18 C19 179.18(18) . . . . ?
C7 C17 C25 N24 -180.0(2) . . . . ?
C8 C3 C4 C5 -178.75(19) . . . . ?
C8 N9 C10 N11 -178.4(2) . . . . ?
C8 N9 C10 N15 0.8(2) . . . . ?
N9 C8 C16 N15 0.7(2) . . . . ?
N9 C10 N11 C12 177.9(2) . . . . ?
N9 C10 N15 C14 -177.78(18) . . . . ?
N9 C10 N15 C16 -0.4(2) . . . . ?
C10 N11 C12 C13 0.0(3) . . . . ?
C10 N15 C16 C8 -0.2(2) . . . . ?
N11 C10 N15 C14 1.4(3) . . . . ?
N11 C10 N15 C16 178.78(19) . . . . ?
N11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 N15 -0.5(3) . . . . ?
C13 C14 N15 C10 -0.5(3) . . . . ?
C13 C14 N15 C16 -177.2(2) . . . . ?
C14 N15 C16 C8 176.8(2) . . . . ?
N15 C10 N11 C12 -1.1(3) . . . . ?
C16 C8 N9 Fe1 172.21(14) . . . . ?
C16 C8 N9 C10 -0.9(2) . . . . ?
C17 N18 C19 N20 -179.9(2) . . . . ?
C17 N18 C19 N24 1.0(2) . . . . ?
N18 C17 C25 N24 -0.6(2) . . . . ?
N18 C19 N20 C21 -179.0(2) . . . . ?
N18 C19 N24 C23 178.48(19) . . . . ?
N18 C19 N24 C25 -1.4(2) . . . . ?
C19 N20 C21 C22 1.2(3) . . . . ?
C19 N24 C25 C17 1.2(2) . . . . ?
N20 C19 N24 C23 -0.6(3) . . . . ?
N20 C19 N24 C25 179.49(19) . . . . ?
N20 C21 C22 C23 -1.8(4) . . . . ?
C21 C22 C23 N24 1.1(4) . . . . ?
C22 C23 N24 C19 0.0(3) . . . . ?
C22 C23 N24 C25 179.9(2) . . . . ?
C23 N24 C25 C17 -178.7(2) . . . . ?
N24 C19 N20 C21 0.0(3) . . . . ?
C25 C17 N18 Fe1 176.17(14) . . . . ?
C25 C17 N18 C19 -0.3(2) . . . . ?
N26 C27 C28 C29 0.9(3) . . . . ?
N26 C27 C32 N33 2.0(3) . . . . ?
N26 C27 C32 C40 -175.2(2) . . . . ?
N26 C31 C41 N42 0.4(3) . . . . ?
N26 C31 C41 C49 -179.6(2) . . . . ?
C27 N26 C31 C30 1.0(3) . . . . ?
C27 N26 C31 C41 -178.42(17) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C27 C32 N33 Fe1 -4.6(2) . . . . ?
C27 C32 N33 C34 -176.92(17) . . . . ?
C27 C32 C40 N39 176.7(2) . . . . ?
C28 C27 C32 N33 -178.43(19) . . . . ?
C28 C27 C32 C40 4.3(4) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 N26 0.0(3) . . . . ?
C29 C30 C31 C41 179.4(2) . . . . ?
C30 C31 C41 N42 -178.97(19) . . . . ?
C30 C31 C41 C49 1.0(4) . . . . ?
C31 N26 C27 C28 -1.5(3) . . . . ?
C31 N26 C27 C32 178.07(17) . . . . ?
C31 C41 N42 Fe1 1.3(2) . . . . ?
C31 C41 N42 C43 -179.51(18) . . . . ?
C31 C41 C49 N48 179.7(2) . . . . ?
C32 C27 C28 C29 -178.6(2) . . . . ?
C32 N33 C34 N35 178.9(2) . . . . ?
C32 N33 C34 N39 -0.7(2) . . . . ?
N33 C32 C40 N39 -0.7(2) . . . . ?
N33 C34 N35 C36 -179.8(2) . . . . ?
N33 C34 N39 C38 -179.90(18) . . . . ?
N33 C34 N39 C40 0.3(2) . . . . ?
C34 N35 C36 C37 0.2(3) . . . . ?
C34 N39 C40 C32 0.2(2) . . . . ?
N35 C34 N39 C38 0.5(3) . . . . ?
N35 C34 N39 C40 -179.33(19) . . . . ?
N35 C36 C37 C38 -0.5(4) . . . . ?
C36 C37 C38 N39 0.7(3) . . . . ?
C37 C38 N39 C34 -0.7(3) . . . . ?
C37 C38 N39 C40 179.0(2) . . . . ?
C38 N39 C40 C32 -179.5(2) . . . . ?
N39 C34 N35 C36 -0.2(3) . . . . ?
C40 C32 N33 Fe1 173.15(13) . . . . ?
C40 C32 N33 C34 0.9(2) . . . . ?
C41 N42 C43 N44 178.2(2) . . . . ?
C41 N42 C43 N48 -0.5(2) . . . . ?
N42 C41 C49 N48 -0.3(2) . . . . ?
N42 C43 N44 C45 -177.7(2) . . . . ?
N42 C43 N48 C47 179.61(19) . . . . ?
N42 C43 N48 C49 0.3(2) . . . . ?
C43 N44 C45 C46 -1.6(3) . . . . ?
C43 N48 C49 C41 0.0(2) . . . . ?
N44 C43 N48 C47 0.8(3) . . . . ?
N44 C43 N48 C49 -178.5(2) . . . . ?
N44 C45 C46 C47 0.6(4) . . . . ?
C45 C46 C47 N48 1.1(3) . . . . ?
C46 C47 N48 C43 -1.8(3) . . . . ?
C46 C47 N48 C49 177.3(2) . . . . ?
C47 N48 C49 C41 -179.2(2) . . . . ?
N48 C43 N44 C45 0.9(3) . . . . ?
C49 C41 N42 Fe1 -178.67(14) . . . . ?
C49 C41 N42 C43 0.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_rk172c
_database_code_depnum_ccdc_archive 'CCDC 2288879'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2022-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[2,6-Bis(imidazo[1,2-a]pyrimidin-2-yl)pyridine]iron(II)ditetrafluoroborate nitromethane/diethyl ether solvate'
_chemical_formula_moiety         
'C34 H22 Fe N14, 2(B F4), 3.5(C H3 N O2), 0.5(C4 H10 O)'
_chemical_formula_sum            'C39.50 H37.50 B2 F8 Fe N17.50 O7.50'
_chemical_formula_weight         1106.84
_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 0.0181 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'
N N 0.0311 0.0180 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6361(6)
_cell_length_b                   13.4938(7)
_cell_length_c                   14.3473(7)
_cell_angle_alpha                80.455(4)
_cell_angle_beta                 89.884(4)
_cell_angle_gamma                76.630(4)
_cell_volume                     2345.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6232
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.29
_cell_measurement_theta_min      4.33
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16691
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.126
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6694
_reflns_number_total             8101
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1224P)²+3.2194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2122
_refine_special_details          
; 
 Anion B50-F54 is disordered over three sites, with occupancies of 
 0.40:0.40:0.20. This was modelled with the refined distance restraints 
 listed below. Three of the four solvents sites in the model are also 
 disordered, two of them with three partial nitromethane molecules 
 (two of them sharing a common N atoms), and the other with half-
 occupied, overlying nitromethane and diethyl ether residues. The 
 disordered solvent was modelled using fixed distance restraints.

 All crystallographically ordered non-H atoms were refined anisotropically
 and H atoms were placed in calculated positions and refined using a 
 riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C64B-C65B = C67B-C68B
 1.54 with sigma of 0.02
 C65B-O66B = O66B-C67B
 1.43 with sigma of 0.02
 C65B-C67B
 2.34 with sigma of 0.02
 C64B-O66B = O66B-C68B
 2.42 with sigma of 0.02
 C64A-N65A
 1.45 with sigma of 0.02
 N65A-O66A = N65A-O67A
 1.22 with sigma of 0.02
 O66A-O67A
 2.09 with sigma of 0.02
 C64A-O66A = C64A-O67A
 2.3 with sigma of 0.02
 C69A-N70A = C69B-N70B = C69C-N70B
 1.45 with sigma of 0.02
 N70A-O71A = N70A-O72A = N70B-O71B = N70B-O72B = N70B-O71C = N70B-O72C
 1.22 with sigma of 0.02
 O71A-O72A = O71B-O72B = O71C-O72C
 2.09 with sigma of 0.02
 C69A-O71A = C69A-O72A = C69B-O71B = C69B-O72B = C69C-O71C = C69C-O72C
 2.3 with sigma of 0.02
 C73A-N74A = C73B-N74B = C73C-N74B
 1.45 with sigma of 0.02
 N74A-O75A = N74A-O76A = N74B-O75B = N74B-O76B = N74B-O75C = N74B-O76C
 1.22 with sigma of 0.02
 O75A-O76A = O75B-O76B = O75C-O76C
 2.09 with sigma of 0.02
 C73A-O75A = C73A-O76A = C73B-O75B = C73B-O76B = C73C-O75C = C73C-O76C
 2.3 with sigma of 0.02
 B50A-F51A = B50A-F52A = B50A-F53A = B50A-F54A
 1.37956 with sigma of 0.02
 B50B-F51B = B50B-F52B = B50B-F53B = B50B-F54B
 1.37956 with sigma of 0.02
 B50C-F51C = B50C-F52C = B50C-F53C = B50C-F54C
 1.37956 with sigma of 0.02
 F51A-F52A = F51A-F53A = F51A-F54A = F52A-F53A = F52A-F54A = F53A-F54A
 2.252821 with sigma of 0.02
 F51B-F52B = F51B-F53B = F51B-F54B = F52B-F53B = F52B-F54B = F53B-F54B
 2.252821 with sigma of 0.02
 F51C-F52C = F51C-F53C = F51C-F54C = F52C-F53C = F52C-F54C = F53C-F54C
 2.252821 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B50A(0.4) F51A(0.4) F52A(0.4) F53A(0.4) F54A(0.4) B50B(0.4)
 F51B(0.4) F52B(0.4) F53B(0.4) F54B(0.4) B50C(0.2) F51C(0.2) F52C(0.2)
 F53C(0.2) F54C(0.2) C64A(0.5) H64D(0.5) H64E(0.5) H64F(0.5) N65A(0.5)
 O66A(0.5) O67A(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C65B(0.5) H65A(0.5)
 H65B(0.5) O66B(0.5) C67B(0.5) H67A(0.5) H67B(0.5) C68B(0.5) H68A(0.5)
 H68B(0.5) H68C(0.5) C69A(0.5) H69A(0.5) H69B(0.5) H69C(0.5) N70A(0.5)
 O71A(0.5) O72A(0.5) N70B(0.5) C69B(0.4) H69D(0.4) H69E(0.4) H69F(0.4)
 O71B(0.4) O72B(0.4) C69C(0.1) H69G(0.1) H69H(0.1) H69I(0.1) O71C(0.1)
 O72C(0.1) C73A(0.5) H73A(0.5) H73B(0.5) H73C(0.5) N74A(0.5) O75A(0.5)
 O76A(0.5) N74B(0.5) C73B(0.4) H73D(0.4) H73E(0.4) H73F(0.4) O75B(0.4)
 O76B(0.4) C73C(0.1) H73G(0.1) H73H(0.1) H73I(0.1) O75C(0.1) O76C(0.1)
4.a Secondary CH2 refined with riding coordinates:
 C65B(H65A,H65B), C67B(H67A,H67B)
4.b Me refined with riding coordinates:
 C64A(H64D,H64E,H64F), C64B(H64A,H64B,H64C), C68B(H68A,H68B,H68C), C69A(H69A,
 H69B,H69C), C69B(H69D,H69E,H69F), C69C(H69G,H69H,H69I), C73A(H73A,H73B,H73C),
 C73B(H73D,H73E,H73F), C73C(H73G,H73H,H73I)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C16(H16), C21(H21),
 C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30), C36(H36), C37(H37),
  C38(H38), C40(H40), C45(H45), C46(H46), C47(H47), C49(H49)
4.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.49668(5) 0.77618(4) 0.85754(4) 0.02353(19) Uani 1 1 d . . . . .
N2 N 0.5250(3) 0.6212(2) 0.8261(2) 0.0251(7) Uani 1 1 d . . . . .
C3 C 0.4656(3) 0.5569(3) 0.8669(3) 0.0252(8) Uani 1 1 d . . . . .
C4 C 0.4727(4) 0.4609(3) 0.8416(3) 0.0301(9) Uani 1 1 d . . . . .
H4 H 0.431422 0.415300 0.872227 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5419(4) 0.4334(3) 0.7701(3) 0.0349(9) Uani 1 1 d . . . . .
H5 H 0.549295 0.367658 0.751888 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6003(4) 0.5015(3) 0.7254(3) 0.0362(10) Uani 1 1 d . . . . .
H6 H 0.646246 0.484310 0.675114 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5899(3) 0.5955(3) 0.7559(3) 0.0294(9) Uani 1 1 d . . . . .
C8 C 0.3928(3) 0.5998(3) 0.9371(3) 0.0248(8) Uani 1 1 d . . . . .
N9 N 0.3974(3) 0.6962(2) 0.9569(2) 0.0260(7) Uani 1 1 d . . . . .
C10 C 0.3237(3) 0.7164(3) 1.0205(3) 0.0267(8) Uani 1 1 d . . . . .
N11 N 0.2992(3) 0.8004(3) 1.0624(3) 0.0341(8) Uani 1 1 d . . . . .
C12 C 0.2218(4) 0.8028(4) 1.1245(3) 0.0410(11) Uani 1 1 d . . . . .
H12 H 0.202885 0.861305 1.155214 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1651(4) 0.7234(4) 1.1483(4) 0.0440(12) Uani 1 1 d . . . . .
H13 H 0.110383 0.728911 1.193873 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1899(4) 0.6403(4) 1.1053(3) 0.0399(11) Uani 1 1 d . . . . .
H14 H 0.152445 0.586419 1.118753 0.048 Uiso 1 1 calc R U . . .
N15 N 0.2711(3) 0.6356(3) 1.0415(2) 0.0293(7) Uani 1 1 d . . . . .
C16 C 0.3162(3) 0.5617(3) 0.9882(3) 0.0289(9) Uani 1 1 d . . . . .
H16 H 0.297690 0.497519 0.987284 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6446(4) 0.6764(3) 0.7152(3) 0.0312(9) Uani 1 1 d . . . . .
N18 N 0.6250(3) 0.7657(3) 0.7530(2) 0.0285(7) Uani 1 1 d . . . . .
C19 C 0.6864(4) 0.8236(3) 0.7063(3) 0.0320(9) Uani 1 1 d . . . . .
N20 N 0.6954(3) 0.9176(3) 0.7189(3) 0.0400(9) Uani 1 1 d . . . . .
C21 C 0.7627(4) 0.9587(4) 0.6645(3) 0.0433(11) Uani 1 1 d . . . . .
H21 H 0.771078 1.024977 0.672469 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8240(5) 0.9107(4) 0.5947(3) 0.0460(12) Uani 1 1 d . . . . .
H22 H 0.873283 0.943377 0.558493 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8112(4) 0.8184(4) 0.5807(4) 0.0457(12) Uani 1 1 d . . . . .
H23 H 0.848444 0.785315 0.532466 0.055 Uiso 1 1 calc R U . . .
N24 N 0.7424(3) 0.7733(3) 0.6384(3) 0.0370(9) Uani 1 1 d . . . . .
C25 C 0.7140(4) 0.6805(4) 0.6435(3) 0.0387(10) Uani 1 1 d . . . . .
H25 H 0.738097 0.629633 0.604752 0.046 Uiso 1 1 calc R U . . .
N26 N 0.4623(3) 0.9431(2) 0.8261(2) 0.0261(7) Uani 1 1 d . . . . .
C27 C 0.5251(3) 0.9930(3) 0.8667(3) 0.0262(8) Uani 1 1 d . . . . .
C28 C 0.5149(4) 1.0987(3) 0.8409(3) 0.0319(9) Uani 1 1 d . . . . .
H28 H 0.559103 1.133353 0.870703 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4383(4) 1.1523(3) 0.7704(3) 0.0368(10) Uani 1 1 d . . . . .
H29 H 0.429822 1.224635 0.751509 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3742(4) 1.1013(3) 0.7274(3) 0.0352(10) Uani 1 1 d . . . . .
H30 H 0.321786 1.137427 0.678800 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3888(4) 0.9957(3) 0.7574(3) 0.0299(9) Uani 1 1 d . . . . .
C32 C 0.6030(3) 0.9247(3) 0.9375(3) 0.0262(8) Uani 1 1 d . . . . .
N33 N 0.6017(3) 0.8208(2) 0.9570(2) 0.0261(7) Uani 1 1 d . . . . .
C34 C 0.6792(4) 0.7773(3) 1.0230(3) 0.0286(9) Uani 1 1 d . . . . .
N35 N 0.7074(3) 0.6780(3) 1.0651(3) 0.0369(9) Uani 1 1 d . . . . .
C36 C 0.7853(4) 0.6540(4) 1.1307(4) 0.0450(12) Uani 1 1 d . . . . .
H36 H 0.805013 0.584490 1.162835 0.054 Uiso 1 1 calc R U . . .
C37 C 0.8421(4) 0.7248(4) 1.1569(4) 0.0467(12) Uani 1 1 d . . . . .
H37 H 0.899296 0.702500 1.203935 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8135(4) 0.8246(4) 1.1137(3) 0.0405(11) Uani 1 1 d . . . . .
H38 H 0.849243 0.874461 1.129898 0.049 Uiso 1 1 calc R U . . .
N39 N 0.7314(3) 0.8513(3) 1.0458(2) 0.0309(8) Uani 1 1 d . . . . .
C40 C 0.6825(3) 0.9444(3) 0.9912(3) 0.0293(9) Uani 1 1 d . . . . .
H40 H 0.700294 1.009065 0.990817 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3299(4) 0.9292(3) 0.7185(3) 0.0305(9) Uani 1 1 d . . . . .
N42 N 0.3612(3) 0.8250(3) 0.7500(2) 0.0283(7) Uani 1 1 d . . . . .
C43 C 0.2945(4) 0.7833(3) 0.7061(3) 0.0320(9) Uani 1 1 d . . . . .
N44 N 0.2930(3) 0.6833(3) 0.7158(3) 0.0399(9) Uani 1 1 d . . . . .
C45 C 0.2172(5) 0.6611(4) 0.6650(4) 0.0493(13) Uani 1 1 d . . . . .
H45 H 0.213620 0.590796 0.670995 0.059 Uiso 1 1 calc R U . . .
C46 C 0.1417(5) 0.7348(4) 0.6028(4) 0.0563(15) Uani 1 1 d . . . . .
H46 H 0.089284 0.714198 0.567743 0.068 Uiso 1 1 calc R U . . .
C47 C 0.1444(5) 0.8348(4) 0.5934(4) 0.0566(15) Uani 1 1 d . . . . .
H47 H 0.094576 0.886356 0.551473 0.068 Uiso 1 1 calc R U . . .
N48 N 0.2213(3) 0.8601(3) 0.6460(3) 0.0379(9) Uani 1 1 d . . . . .
C49 C 0.2453(4) 0.9526(3) 0.6544(3) 0.0394(11) Uani 1 1 d . . . . .
H49 H 0.209921 1.019280 0.621999 0.047 Uiso 1 1 calc R U . . .
B50A B -0.0106(14) 1.1292(15) 0.6568(12) 0.055(15) Uiso 0.4 1 d D . P A 1
F51A F 0.0258(9) 1.0954(10) 0.7511(7) 0.082(3) Uiso 0.4 1 d D . P A 1
F52A F 0.0611(11) 1.1856(10) 0.6177(10) 0.109(4) Uiso 0.4 1 d D . P A 1
F53A F -0.1213(6) 1.1726(7) 0.6594(8) 0.037(2) Uiso 0.4 1 d D . P A 1
F54A F 0.0016(7) 1.0507(7) 0.6041(7) 0.056(2) Uiso 0.4 1 d D . P A 1
B50B B -0.0207(12) 1.1360(11) 0.6485(10) 0.031(7) Uiso 0.4 1 d D . P B 2
F51B F 0.0278(7) 1.1443(7) 0.7323(6) 0.0433(19) Uiso 0.4 1 d D . P B 2
F52B F 0.0332(7) 1.1762(6) 0.5746(6) 0.0514(18) Uiso 0.4 1 d D . P B 2
F53B F -0.1234(7) 1.1980(9) 0.6378(8) 0.059(4) Uiso 0.4 1 d D . P B 2
F54B F -0.0136(7) 1.0305(6) 0.6420(7) 0.0492(19) Uiso 0.4 1 d D . P B 2
B50C B -0.0076(14) 1.1119(14) 0.6638(11) 0.011(7) Uiso 0.2 1 d D . P C 3
F51C F 0.0624(15) 1.1480(12) 0.7132(11) 0.053(5) Uiso 0.2 1 d D . P C 3
F52C F 0.0213(12) 1.1185(12) 0.5717(8) 0.047(3) Uiso 0.2 1 d D . P C 3
F53C F -0.1121(16) 1.174(2) 0.670(2) 0.16(3) Uiso 0.2 1 d D . P C 3
F54C F -0.0106(13) 1.0125(10) 0.6989(12) 0.058(4) Uiso 0.2 1 d D . P C 3
B55 B 0.7323(5) 0.6042(4) 0.4035(4) 0.0439(13) Uani 1 1 d . . . . .
F56 F 0.7432(4) 0.6965(2) 0.4257(2) 0.0688(10) Uani 1 1 d . . . . .
F57 F 0.8253(3) 0.5622(3) 0.3572(3) 0.0782(11) Uani 1 1 d . . . . .
F58 F 0.7267(4) 0.5348(3) 0.4863(2) 0.0676(10) Uani 1 1 d . . . . .
F59 F 0.6440(4) 0.6137(3) 0.3470(3) 0.0871(13) Uani 1 1 d . . . . .
C60 C 0.9445(8) 0.4138(7) 0.6021(8) 0.109(3) Uani 1 1 d . . . . .
H60A H 0.920682 0.447420 0.537259 0.163 Uiso 1 1 calc R U . . .
H60B H 0.891977 0.374809 0.629070 0.163 Uiso 1 1 calc R U . . .
H60C H 1.016168 0.366563 0.601648 0.163 Uiso 1 1 calc R U . . .
N61 N 0.9516(5) 0.4922(5) 0.6593(6) 0.087(2) Uani 1 1 d . . . . .
O62 O 0.9517(5) 0.4664(5) 0.7455(5) 0.121(3) Uani 1 1 d . . . . .
O63 O 0.9565(4) 0.5779(4) 0.6207(5) 0.0986(19) Uani 1 1 d . . . . .
C64A C 0.5694(11) 0.3594(8) 0.5079(8) 0.065(3) Uiso 0.5 1 d D . P D 1
H64D H 0.568225 0.356948 0.440022 0.097 Uiso 0.5 1 calc R U P D 1
H64E H 0.494974 0.383711 0.527703 0.097 Uiso 0.5 1 calc R U P D 1
H64F H 0.613591 0.406930 0.520627 0.097 Uiso 0.5 1 calc R U P D 1
N65A N 0.6164(8) 0.2560(7) 0.5606(7) 0.050(2) Uiso 0.5 1 d D . P D 1
O66A O 0.6426(10) 0.1843(8) 0.5144(8) 0.095(3) Uiso 0.5 1 d D . P D 1
O67A O 0.6274(8) 0.2374(7) 0.6446(6) 0.069(2) Uiso 0.5 1 d D . P D 1
C64B C 0.500000 0.000000 0.500000 0.116(5) Uiso 1 2 d DS . P E 2
H64A H 0.437977 -0.013387 0.467415 0.174 Uiso 0.5 1 calc R U P E 2
H64B H 0.567925 -0.035130 0.474732 0.174 Uiso 0.5 1 calc R U P E 2
H64C H 0.498913 -0.026044 0.567863 0.174 Uiso 0.5 1 calc R U P E 2
C65B C 0.4933(12) 0.1034(9) 0.4861(11) 0.078(4) Uiso 0.5 1 d D . P E 2
H65A H 0.423353 0.137964 0.510187 0.094 Uiso 0.5 1 calc R U P E 2
H65B H 0.492220 0.128898 0.417251 0.094 Uiso 0.5 1 calc R U P E 2
O66B O 0.5786(11) 0.1329(9) 0.5298(10) 0.111(4) Uiso 0.5 1 d D . P E 2
C67B C 0.5583(18) 0.2419(12) 0.5161(15) 0.110(6) Uiso 0.5 1 d D . P E 2
H67A H 0.480419 0.271081 0.525584 0.132 Uiso 0.5 1 calc R U P E 2
H67B H 0.574672 0.268462 0.450469 0.132 Uiso 0.5 1 calc R U P E 2
C68B C 0.630(3) 0.277(2) 0.587(3) 0.193(17) Uiso 0.5 1 d D . P E 2
H68A H 0.614525 0.352281 0.576086 0.290 Uiso 0.5 1 calc R U P E 2
H68B H 0.612560 0.251081 0.651477 0.290 Uiso 0.5 1 calc R U P E 2
H68C H 0.706665 0.248467 0.576480 0.290 Uiso 0.5 1 calc R U P E 2
C69A C 0.891(2) 0.678(2) 0.8457(19) 0.150(13) Uiso 0.5 1 d D . P F 1
H69A H 0.817803 0.664480 0.849788 0.225 Uiso 0.5 1 calc R U P F 1
H69B H 0.887568 0.748577 0.854938 0.225 Uiso 0.5 1 calc R U P F 1
H69C H 0.919111 0.668195 0.783265 0.225 Uiso 0.5 1 calc R U P F 1
N70A N 0.9619(10) 0.6063(10) 0.9178(9) 0.081(3) Uiso 0.5 1 d D . P F 1
O71A O 0.9324(11) 0.5338(10) 0.9662(10) 0.116(4) Uiso 0.5 1 d D . P F 1
O72A O 1.0552(10) 0.6090(10) 0.9252(9) 0.105(4) Uiso 0.5 1 d D . P F 1
N70B N 0.8900(8) 0.6624(8) 0.8771(9) 0.055(3) Uiso 0.5 1 d D . P . .
C69B C 0.9928(15) 0.631(2) 0.8308(19) 0.119(8) Uiso 0.4 1 d D . P G 2
H69D H 1.004973 0.557830 0.824782 0.178 Uiso 0.4 1 calc R U P G 2
H69E H 0.989538 0.673002 0.767780 0.178 Uiso 0.4 1 calc R U P G 2
H69F H 1.052778 0.640701 0.868744 0.178 Uiso 0.4 1 calc R U P G 2
O71B O 0.8290(8) 0.6036(8) 0.8874(7) 0.059(2) Uiso 0.4 1 d D . P G 2
O72B O 0.858(2) 0.7480(13) 0.892(2) 0.187(11) Uiso 0.4 1 d D . P G 2
C69C C 0.887(7) 0.557(2) 0.897(3) 0.074(18) Uiso 0.1 1 d D . P G 3
H69G H 0.865366 0.539861 0.962554 0.111 Uiso 0.1 1 calc R U P G 3
H69H H 0.834755 0.542912 0.853769 0.111 Uiso 0.1 1 calc R U P G 3
H69I H 0.959684 0.513629 0.889692 0.111 Uiso 0.1 1 calc R U P G 3
O71C O 0.915(4) 0.704(3) 0.8010(16) 0.074(13) Uiso 0.1 1 d D . P G 3
O72C O 0.902(3) 0.708(2) 0.9453(16) 0.043(7) Uiso 0.1 1 d D . P G 3
C73A C 1.0207(12) 1.0662(17) 1.1426(19) 0.134(8) Uiso 0.5 1 d D . P H 1
H73A H 1.056125 1.122193 1.149238 0.201 Uiso 0.5 1 calc R U P H 1
H73B H 1.030750 1.016447 1.201781 0.201 Uiso 0.5 1 calc R U P H 1
H73C H 1.053239 1.031302 1.091111 0.201 Uiso 0.5 1 calc R U P H 1
N74A N 0.9028(9) 1.1096(9) 1.1208(9) 0.068(3) Uiso 0.5 1 d D . P H 1
O75A O 0.8689(11) 1.1993(9) 1.1295(9) 0.103(4) Uiso 0.5 1 d D . P H 1
O76A O 0.8404(10) 1.0593(9) 1.1091(9) 0.095(3) Uiso 0.5 1 d D . P H 1
N74B N 0.9668(9) 1.0830(8) 1.0855(8) 0.066(3) Uiso 0.5 1 d D . P . .
C73B C 0.8999(16) 1.1389(17) 1.1522(14) 0.083(6) Uiso 0.4 1 d D . P I 2
H73D H 0.828635 1.121579 1.155006 0.125 Uiso 0.4 1 calc R U P I 2
H73E H 0.936045 1.119090 1.215117 0.125 Uiso 0.4 1 calc R U P I 2
H73F H 0.890126 1.213442 1.131163 0.125 Uiso 0.4 1 calc R U P I 2
O75B O 1.0580(10) 1.0961(12) 1.0738(11) 0.097(4) Uiso 0.4 1 d D . P I 2
O76B O 0.9328(13) 1.0239(12) 1.0441(11) 0.101(5) Uiso 0.4 1 d D . P I 2
C73C C 0.976(5) 1.149(6) 1.152(5) 0.09(2) Uiso 0.1 1 d D . P I 3
H73G H 1.049928 1.159028 1.154023 0.133 Uiso 0.1 1 calc R U P I 3
H73H H 0.924340 1.216269 1.133541 0.133 Uiso 0.1 1 calc R U P I 3
H73I H 0.958383 1.117353 1.215346 0.133 Uiso 0.1 1 calc R U P I 3
O75C O 0.883(2) 1.058(3) 1.070(3) 0.042(7) Uiso 0.1 1 d D . P I 3
O76C O 1.049(3) 1.042(7) 1.048(6) 0.17(4) Uiso 0.1 1 d D . P I 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.160(3) . ?
Fe1 N9 2.209(3) . ?
Fe1 N18 2.203(3) . ?
Fe1 N26 2.162(3) . ?
Fe1 N33 2.196(3) . ?
Fe1 N42 2.212(3) . ?
N2 C3 1.338(5) . ?
N2 C7 1.338(5) . ?
C3 C4 1.385(6) . ?
C3 C8 1.462(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(6) . ?
C7 C17 1.465(6) . ?
C8 N9 1.390(5) . ?
C8 C16 1.357(6) . ?
N9 C10 1.317(5) . ?
C10 N11 1.344(5) . ?
C10 N15 1.397(5) . ?
N11 C12 1.320(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.418(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.342(7) . ?
C14 H14 0.9500 . ?
C14 N15 1.371(6) . ?
N15 C16 1.376(6) . ?
C16 H16 0.9500 . ?
C17 N18 1.373(5) . ?
C17 C25 1.353(6) . ?
N18 C19 1.329(5) . ?
C19 N20 1.340(6) . ?
C19 N24 1.380(6) . ?
N20 C21 1.308(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.414(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.340(7) . ?
C23 H23 0.9500 . ?
C23 N24 1.374(6) . ?
N24 C25 1.371(6) . ?
C25 H25 0.9500 . ?
N26 C27 1.342(5) . ?
N26 C31 1.344(5) . ?
C27 C28 1.389(6) . ?
C27 C32 1.457(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(6) . ?
C31 C41 1.466(6) . ?
C32 N33 1.387(5) . ?
C32 C40 1.366(6) . ?
N33 C34 1.324(5) . ?
C34 N35 1.342(6) . ?
C34 N39 1.397(5) . ?
N35 C36 1.309(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.417(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.352(7) . ?
C38 H38 0.9500 . ?
C38 N39 1.368(6) . ?
N39 C40 1.375(6) . ?
C40 H40 0.9500 . ?
C41 N42 1.367(5) . ?
C41 C49 1.356(6) . ?
N42 C43 1.329(5) . ?
C43 N44 1.338(6) . ?
C43 N48 1.391(6) . ?
N44 C45 1.321(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.402(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.342(8) . ?
C47 H47 0.9500 . ?
C47 N48 1.368(6) . ?
N48 C49 1.375(6) . ?
C49 H49 0.9500 . ?
B50A F51A 1.397(17) . ?
B50A F52A 1.375(17) . ?
B50A F53A 1.389(16) . ?
B50A F54A 1.382(17) . ?
B50B F51B 1.383(15) . ?
B50B F52B 1.364(14) . ?
B50B F53B 1.366(15) . ?
B50B F54B 1.424(14) . ?
B50C F51C 1.356(16) . ?
B50C F52C 1.364(15) . ?
B50C F53C 1.403(17) . ?
B50C F54C 1.362(17) . ?
B55 F56 1.371(7) . ?
B55 F57 1.399(7) . ?
B55 F58 1.398(7) . ?
B55 F59 1.350(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 N61 1.460(13) . ?
N61 O62 1.228(10) . ?
N61 O63 1.212(7) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C64A N65A 1.463(12) . ?
N65A O66A 1.244(12) . ?
N65A O67A 1.191(11) . ?
C64B H64A 0.9800 . ?
C64B H64B 0.9800 . ?
C64B H64C 0.9800 . ?
C64B C65B 1.359(12) . ?
C65B H65A 0.9900 . ?
C65B H65B 0.9900 . ?
C65B O66B 1.413(14) . ?
O66B C67B 1.412(15) . ?
C67B H67A 0.9900 . ?
C67B H67B 0.9900 . ?
C67B C68B 1.552(17) . ?
C68B H68A 0.9800 . ?
C68B H68B 0.9800 . ?
C68B H68C 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C69A N70A 1.441(14) . ?
N70A O71A 1.233(13) . ?
N70A O72A 1.193(13) . ?
N70B C69B 1.464(14) . ?
N70B O71B 1.221(12) . ?
N70B O72B 1.187(14) . ?
N70B C69C 1.418(17) . ?
N70B O71C 1.217(17) . ?
N70B O72C 1.263(16) . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C69C H69G 0.9800 . ?
C69C H69H 0.9800 . ?
C69C H69I 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C73A N74A 1.483(14) . ?
N74A O75A 1.214(13) . ?
N74A O76A 1.181(12) . ?
N74B C73B 1.464(14) . ?
N74B O75B 1.214(13) . ?
N74B O76B 1.220(12) . ?
N74B C73C 1.436(17) . ?
N74B O75C 1.217(16) . ?
N74B O76C 1.223(18) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C73C H73G 0.9800 . ?
C73C H73H 0.9800 . ?
C73C H73I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 74.54(12) . . ?
N2 Fe1 N18 74.36(12) . . ?
N2 Fe1 N26 156.26(12) . . ?
N2 Fe1 N33 122.64(13) . . ?
N2 Fe1 N42 89.15(12) . . ?
N9 Fe1 N42 91.12(12) . . ?
N18 Fe1 N9 148.29(13) . . ?
N18 Fe1 N42 94.47(13) . . ?
N26 Fe1 N9 121.03(13) . . ?
N26 Fe1 N18 90.43(13) . . ?
N26 Fe1 N33 74.69(12) . . ?
N26 Fe1 N42 73.69(12) . . ?
N33 Fe1 N9 100.68(12) . . ?
N33 Fe1 N18 90.88(12) . . ?
N33 Fe1 N42 147.95(13) . . ?
C3 N2 Fe1 119.8(3) . . ?
C7 N2 Fe1 119.5(3) . . ?
C7 N2 C3 119.9(3) . . ?
N2 C3 C4 121.9(4) . . ?
N2 C3 C8 113.1(3) . . ?
C4 C3 C8 125.0(4) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.0(4) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(4) . . ?
C7 C6 H6 120.9 . . ?
N2 C7 C6 121.7(4) . . ?
N2 C7 C17 113.3(4) . . ?
C6 C7 C17 125.0(4) . . ?
N9 C8 C3 118.2(3) . . ?
C16 C8 C3 130.6(4) . . ?
C16 C8 N9 111.2(4) . . ?
C8 N9 Fe1 113.2(2) . . ?
C10 N9 Fe1 139.8(3) . . ?
C10 N9 C8 105.7(3) . . ?
N9 C10 N11 127.7(3) . . ?
N9 C10 N15 110.2(3) . . ?
N11 C10 N15 122.1(4) . . ?
C12 N11 C10 116.3(4) . . ?
N11 C12 H12 118.0 . . ?
N11 C12 C13 124.1(4) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 N15 117.9(4) . . ?
N15 C14 H14 121.0 . . ?
C14 N15 C10 120.6(4) . . ?
C14 N15 C16 132.0(3) . . ?
C16 N15 C10 107.5(3) . . ?
C8 C16 N15 105.5(3) . . ?
C8 C16 H16 127.2 . . ?
N15 C16 H16 127.2 . . ?
N18 C17 C7 117.9(4) . . ?
C25 C17 C7 131.1(4) . . ?
C25 C17 N18 111.0(4) . . ?
C17 N18 Fe1 114.0(3) . . ?
C19 N18 Fe1 139.8(3) . . ?
C19 N18 C17 105.8(3) . . ?
N18 C19 N20 127.7(4) . . ?
N18 C19 N24 109.9(4) . . ?
N20 C19 N24 122.4(4) . . ?
C21 N20 C19 116.2(4) . . ?
N20 C21 H21 117.9 . . ?
N20 C21 C22 124.3(4) . . ?
C22 C21 H21 117.9 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 121.2 . . ?
C22 C23 N24 117.6(4) . . ?
N24 C23 H23 121.2 . . ?
C23 N24 C19 120.6(4) . . ?
C25 N24 C19 107.6(4) . . ?
C25 N24 C23 131.9(4) . . ?
C17 C25 N24 105.7(4) . . ?
C17 C25 H25 127.1 . . ?
N24 C25 H25 127.1 . . ?
C27 N26 Fe1 119.3(3) . . ?
C27 N26 C31 119.6(3) . . ?
C31 N26 Fe1 120.4(3) . . ?
N26 C27 C28 121.7(4) . . ?
N26 C27 C32 113.0(3) . . ?
C28 C27 C32 125.3(4) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.2(4) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 117.9(4) . . ?
C31 C30 H30 121.0 . . ?
N26 C31 C30 122.0(4) . . ?
N26 C31 C41 112.7(3) . . ?
C30 C31 C41 125.3(4) . . ?
N33 C32 C27 118.5(3) . . ?
C40 C32 C27 130.9(4) . . ?
C40 C32 N33 110.6(4) . . ?
C32 N33 Fe1 113.2(3) . . ?
C34 N33 Fe1 139.6(3) . . ?
C34 N33 C32 106.1(3) . . ?
N33 C34 N35 127.8(4) . . ?
N33 C34 N39 110.0(3) . . ?
N35 C34 N39 122.2(4) . . ?
C36 N35 C34 116.5(4) . . ?
N35 C36 H36 117.9 . . ?
N35 C36 C37 124.3(4) . . ?
C37 C36 H36 117.9 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(4) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 121.2 . . ?
C37 C38 N39 117.6(4) . . ?
N39 C38 H38 121.2 . . ?
C38 N39 C34 120.6(4) . . ?
C38 N39 C40 131.9(4) . . ?
C40 N39 C34 107.4(3) . . ?
C32 C40 N39 105.9(3) . . ?
C32 C40 H40 127.1 . . ?
N39 C40 H40 127.1 . . ?
N42 C41 C31 117.8(4) . . ?
C49 C41 C31 130.9(4) . . ?
C49 C41 N42 111.2(4) . . ?
C41 N42 Fe1 115.0(3) . . ?
C43 N42 Fe1 139.0(3) . . ?
C43 N42 C41 105.9(3) . . ?
N42 C43 N44 127.5(4) . . ?
N42 C43 N48 110.0(4) . . ?
N44 C43 N48 122.5(4) . . ?
C45 N44 C43 116.0(4) . . ?
N44 C45 H45 117.9 . . ?
N44 C45 C46 124.1(5) . . ?
C46 C45 H45 117.9 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 121.1 . . ?
C46 C47 N48 117.9(5) . . ?
N48 C47 H47 121.1 . . ?
C47 N48 C43 120.2(4) . . ?
C47 N48 C49 132.9(4) . . ?
C49 N48 C43 106.9(4) . . ?
C41 C49 N48 106.0(4) . . ?
C41 C49 H49 127.0 . . ?
N48 C49 H49 127.0 . . ?
F52A B50A F51A 104.7(13) . . ?
F52A B50A F53A 122.1(15) . . ?
F52A B50A F54A 103.2(12) . . ?
F53A B50A F51A 105.8(12) . . ?
F54A B50A F51A 113.8(14) . . ?
F54A B50A F53A 107.6(12) . . ?
F51B B50B F54B 110.9(12) . . ?
F52B B50B F51B 109.0(11) . . ?
F52B B50B F53B 104.2(11) . . ?
F52B B50B F54B 107.5(10) . . ?
F53B B50B F51B 109.8(10) . . ?
F53B B50B F54B 115.1(11) . . ?
F51C B50C F52C 109.2(13) . . ?
F51C B50C F53C 107.5(15) . . ?
F51C B50C F54C 113.1(14) . . ?
F52C B50C F53C 110.0(16) . . ?
F54C B50C F52C 109.2(13) . . ?
F54C B50C F53C 107.8(15) . . ?
F56 B55 F57 108.2(5) . . ?
F56 B55 F58 109.9(4) . . ?
F58 B55 F57 107.6(5) . . ?
F59 B55 F56 113.2(5) . . ?
F59 B55 F57 108.6(5) . . ?
F59 B55 F58 109.1(5) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N61 C60 H60A 109.5 . . ?
N61 C60 H60B 109.5 . . ?
N61 C60 H60C 109.5 . . ?
O62 N61 C60 116.8(6) . . ?
O63 N61 C60 119.6(8) . . ?
O63 N61 O62 123.5(9) . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
N65A C64A H64D 109.5 . . ?
N65A C64A H64E 109.5 . . ?
N65A C64A H64F 109.5 . . ?
O66A N65A C64A 117.4(10) . . ?
O67A N65A C64A 123.3(10) . . ?
O67A N65A O66A 119.2(10) . . ?
H64A C64B H64B 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?
C65B C64B H64A 109.5 . . ?
C65B C64B H64B 109.5 . . ?
C65B C64B H64C 109.5 . . ?
C64B C65B H65A 108.5 . . ?
C64B C65B H65B 108.5 . . ?
C64B C65B O66B 115.0(11) . . ?
H65A C65B H65B 107.5 . . ?
O66B C65B H65A 108.5 . . ?
O66B C65B H65B 108.5 . . ?
C67B O66B C65B 109.6(12) . . ?
O66B C67B H67A 109.5 . . ?
O66B C67B H67B 109.5 . . ?
O66B C67B C68B 110.5(16) . . ?
H67A C67B H67B 108.1 . . ?
C68B C67B H67A 109.5 . . ?
C68B C67B H67B 109.5 . . ?
C67B C68B H68A 109.5 . . ?
C67B C68B H68B 109.5 . . ?
C67B C68B H68C 109.5 . . ?
H68A C68B H68B 109.5 . . ?
H68A C68B H68C 109.5 . . ?
H68B C68B H68C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
N70A C69A H69A 109.5 . . ?
N70A C69A H69B 109.5 . . ?
N70A C69A H69C 109.5 . . ?
O71A N70A C69A 121.4(14) . . ?
O72A N70A C69A 120.4(14) . . ?
O72A N70A O71A 117.7(12) . . ?
O71B N70B C69B 118.3(12) . . ?
O72B N70B C69B 121.5(14) . . ?
O72B N70B O71B 119.3(14) . . ?
O71C N70B C69C 123.5(19) . . ?
O71C N70B O72C 114.4(17) . . ?
O72C N70B C69C 118.3(18) . . ?
N70B C69B H69D 109.5 . . ?
N70B C69B H69E 109.5 . . ?
N70B C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
N70B C69C H69G 109.5 . . ?
N70B C69C H69H 109.5 . . ?
N70B C69C H69I 109.5 . . ?
H69G C69C H69H 109.5 . . ?
H69G C69C H69I 109.5 . . ?
H69H C69C H69I 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
N74A C73A H73A 109.5 . . ?
N74A C73A H73B 109.5 . . ?
N74A C73A H73C 109.5 . . ?
O75A N74A C73A 115.7(12) . . ?
O76A N74A C73A 123.9(13) . . ?
O76A N74A O75A 119.5(12) . . ?
O75B N74B C73B 117.7(12) . . ?
O75B N74B O76B 121.1(12) . . ?
O76B N74B C73B 121.2(13) . . ?
O75C N74B C73C 123.0(18) . . ?
O75C N74B O76C 117.4(19) . . ?
O76C N74B C73C 119.3(19) . . ?
N74B C73B H73D 109.5 . . ?
N74B C73B H73E 109.5 . . ?
N74B C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
N74B C73C H73G 109.5 . . ?
N74B C73C H73H 109.5 . . ?
N74B C73C H73I 109.5 . . ?
H73G C73C H73H 109.5 . . ?
H73G C73C H73I 109.5 . . ?
H73H C73C H73I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C3 C4 173.0(3) . . . . ?
Fe1 N2 C3 C8 -5.4(4) . . . . ?
Fe1 N2 C7 C6 -172.1(3) . . . . ?
Fe1 N2 C7 C17 6.7(5) . . . . ?
Fe1 N9 C10 N11 -16.5(7) . . . . ?
Fe1 N9 C10 N15 164.0(3) . . . . ?
Fe1 N18 C19 N20 8.0(8) . . . . ?
Fe1 N18 C19 N24 -171.1(3) . . . . ?
Fe1 N26 C27 C28 172.4(3) . . . . ?
Fe1 N26 C27 C32 -6.9(4) . . . . ?
Fe1 N26 C31 C30 -172.0(3) . . . . ?
Fe1 N26 C31 C41 7.0(5) . . . . ?
Fe1 N33 C34 N35 -14.4(7) . . . . ?
Fe1 N33 C34 N39 166.0(3) . . . . ?
Fe1 N42 C43 N44 -1.7(8) . . . . ?
Fe1 N42 C43 N48 177.7(3) . . . . ?
N2 C3 C4 C5 -1.6(6) . . . . ?
N2 C3 C8 N9 -3.4(5) . . . . ?
N2 C3 C8 C16 175.3(4) . . . . ?
N2 C7 C17 N18 0.7(6) . . . . ?
N2 C7 C17 C25 -178.9(5) . . . . ?
C3 N2 C7 C6 -2.0(6) . . . . ?
C3 N2 C7 C17 176.7(4) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C8 N9 Fe1 10.0(4) . . . . ?
C3 C8 N9 C10 179.3(3) . . . . ?
C3 C8 C16 N15 -178.7(4) . . . . ?
C4 C3 C8 N9 178.1(4) . . . . ?
C4 C3 C8 C16 -3.1(7) . . . . ?
C4 C5 C6 C7 1.9(7) . . . . ?
C5 C6 C7 N2 -0.4(7) . . . . ?
C5 C6 C7 C17 -179.0(4) . . . . ?
C6 C7 C17 N18 179.5(4) . . . . ?
C6 C7 C17 C25 -0.2(8) . . . . ?
C7 N2 C3 C4 3.1(6) . . . . ?
C7 N2 C3 C8 -175.4(4) . . . . ?
C7 C17 N18 Fe1 -7.4(5) . . . . ?
C7 C17 N18 C19 177.9(4) . . . . ?
C7 C17 C25 N24 -177.9(5) . . . . ?
C8 C3 C4 C5 176.7(4) . . . . ?
C8 N9 C10 N11 179.0(4) . . . . ?
C8 N9 C10 N15 -0.5(4) . . . . ?
N9 C8 C16 N15 0.1(5) . . . . ?
N9 C10 N11 C12 -179.8(4) . . . . ?
N9 C10 N15 C14 -179.2(4) . . . . ?
N9 C10 N15 C16 0.6(5) . . . . ?
C10 N11 C12 C13 0.0(7) . . . . ?
C10 N15 C16 C8 -0.4(4) . . . . ?
N11 C10 N15 C14 1.2(6) . . . . ?
N11 C10 N15 C16 -178.9(4) . . . . ?
N11 C12 C13 C14 -0.4(8) . . . . ?
C12 C13 C14 N15 1.3(8) . . . . ?
C13 C14 N15 C10 -1.7(7) . . . . ?
C13 C14 N15 C16 178.6(5) . . . . ?
C14 N15 C16 C8 179.4(4) . . . . ?
N15 C10 N11 C12 -0.4(6) . . . . ?
C16 C8 N9 Fe1 -168.9(3) . . . . ?
C16 C8 N9 C10 0.3(5) . . . . ?
C17 N18 C19 N20 -179.5(5) . . . . ?
C17 N18 C19 N24 1.4(5) . . . . ?
N18 C17 C25 N24 2.4(6) . . . . ?
N18 C19 N20 C21 179.2(5) . . . . ?
N18 C19 N24 C23 179.8(4) . . . . ?
N18 C19 N24 C25 0.1(5) . . . . ?
C19 N20 C21 C22 0.6(8) . . . . ?
C19 N24 C25 C17 -1.5(5) . . . . ?
N20 C19 N24 C23 0.5(7) . . . . ?
N20 C19 N24 C25 -179.2(5) . . . . ?
N20 C21 C22 C23 1.8(9) . . . . ?
C21 C22 C23 N24 -2.9(8) . . . . ?
C22 C23 N24 C19 1.9(8) . . . . ?
C22 C23 N24 C25 -178.5(5) . . . . ?
C23 N24 C25 C17 178.9(5) . . . . ?
N24 C19 N20 C21 -1.7(7) . . . . ?
C25 C17 N18 Fe1 172.4(3) . . . . ?
C25 C17 N18 C19 -2.4(5) . . . . ?
N26 C27 C28 C29 -0.9(6) . . . . ?
N26 C27 C32 N33 -2.1(5) . . . . ?
N26 C27 C32 C40 177.3(4) . . . . ?
N26 C31 C41 N42 -4.9(5) . . . . ?
N26 C31 C41 C49 174.6(5) . . . . ?
C27 N26 C31 C30 -0.9(6) . . . . ?
C27 N26 C31 C41 178.0(3) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C27 C32 N33 Fe1 9.6(4) . . . . ?
C27 C32 N33 C34 -179.9(3) . . . . ?
C27 C32 C40 N39 -179.9(4) . . . . ?
C28 C27 C32 N33 178.5(4) . . . . ?
C28 C27 C32 C40 -2.0(7) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
C29 C30 C31 N26 0.1(7) . . . . ?
C29 C30 C31 C41 -178.6(4) . . . . ?
C30 C31 C41 N42 174.0(4) . . . . ?
C30 C31 C41 C49 -6.6(8) . . . . ?
C31 N26 C27 C28 1.3(6) . . . . ?
C31 N26 C27 C32 -178.1(3) . . . . ?
C31 C41 N42 Fe1 0.8(5) . . . . ?
C31 C41 N42 C43 178.7(4) . . . . ?
C31 C41 C49 N48 -178.7(4) . . . . ?
C32 C27 C28 C29 178.4(4) . . . . ?
C32 N33 C34 N35 179.0(4) . . . . ?
C32 N33 C34 N39 -0.5(4) . . . . ?
N33 C32 C40 N39 -0.4(5) . . . . ?
N33 C34 N35 C36 -178.1(5) . . . . ?
N33 C34 N39 C38 178.9(4) . . . . ?
N33 C34 N39 C40 0.3(5) . . . . ?
C34 N35 C36 C37 -1.9(8) . . . . ?
C34 N39 C40 C32 0.0(5) . . . . ?
N35 C34 N39 C38 -0.7(6) . . . . ?
N35 C34 N39 C40 -179.3(4) . . . . ?
N35 C36 C37 C38 1.6(9) . . . . ?
C36 C37 C38 N39 -0.7(8) . . . . ?
C37 C38 N39 C34 0.3(7) . . . . ?
C37 C38 N39 C40 178.5(5) . . . . ?
C38 N39 C40 C32 -178.3(5) . . . . ?
N39 C34 N35 C36 1.4(7) . . . . ?
C40 C32 N33 Fe1 -170.0(3) . . . . ?
C40 C32 N33 C34 0.6(5) . . . . ?
C41 N42 C43 N44 -178.8(5) . . . . ?
C41 N42 C43 N48 0.6(5) . . . . ?
N42 C41 C49 N48 0.8(6) . . . . ?
N42 C43 N44 C45 179.0(5) . . . . ?
N42 C43 N48 C47 -179.9(5) . . . . ?
N42 C43 N48 C49 -0.1(5) . . . . ?
C43 N44 C45 C46 0.7(9) . . . . ?
C43 N48 C49 C41 -0.4(5) . . . . ?
N44 C43 N48 C47 -0.5(7) . . . . ?
N44 C43 N48 C49 179.3(5) . . . . ?
N44 C45 C46 C47 -0.4(10) . . . . ?
C45 C46 C47 N48 -0.4(10) . . . . ?
C46 C47 N48 C43 0.8(9) . . . . ?
C46 C47 N48 C49 -179.0(6) . . . . ?
C47 N48 C49 C41 179.3(6) . . . . ?
N48 C43 N44 C45 -0.3(7) . . . . ?
C49 C41 N42 Fe1 -178.8(3) . . . . ?
C49 C41 N42 C43 -0.9(5) . . . . ?
C64B C65B O66B C67B -175.7(14) . . . . ?
C65B O66B C67B C68B 163(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitromethane/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_rk172me
_database_code_depnum_ccdc_archive 'CCDC 2288877'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_vrf_PLAT029_global              
;
PROBLEM: diffrn_measured_fraction_theta_full value Low .      0.948     
RESPONSE: The slightly low data completeness reflects the data collection 
strategy adopted by the diffractometer. Despite that limitation the observed 
data:parameter ratio is 11.3, which is plenty for a precise refinement. 
No action is required.  
;
_audit_creation_date             2022-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[2,6-Bis(imidazo[1,2-a]pyrimidin-2-yl)pyridine]iron(II)ditetrafluoroborate sesqui-acetonitrile solvate'
_chemical_formula_moiety         'C34 H22 Fe N14, 2(B F4), 1.5(C2 H3 N)'
_chemical_formula_sum            'C37 H26.50 B2 F8 Fe N15.50'
_chemical_formula_weight         917.71
_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 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0255(5)
_cell_length_b                   13.5032(6)
_cell_length_c                   13.7441(6)
_cell_angle_alpha                101.726(4)
_cell_angle_beta                 102.485(3)
_cell_angle_gamma                118.470(4)
_cell_volume                     1938.19(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7283
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.76
_cell_measurement_theta_min      3.53
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15897
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.820
_diffrn_reflns_theta_min         3.526
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6433
_reflns_number_total             7308
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²+1.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1538
_refine_special_details          
; 
 The asymmetric unit contains one formula unit, including a half-molecule 
 of acetonitrile that is disordered about the crystallographic inversion 
 centre. Fixed distance restraints were applied to the solvent half-
 molecule to ensure a reasonable geometry. No other disorder is present 
 in the model, and no other restraints were used during the refinement. 
 All non-H atoms except the disordered solvent were refined 
 anisotropically, and H atoms were placed in calculated positions and 
 refined using a riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B55A-F56A = B55A-F57A = B55A-F58A = B55A-F59A
 1.38935 with sigma of 0.02
 B55B-F56B = B55B-F57B = B55B-F58B = B55B-F59B
 1.38935 with sigma of 0.02
 F56A-F57A = F56A-F58A = F56A-F59A = F57A-F58A = F57A-F59A = F58A-F59A
 2.268809 with sigma of 0.02
 F56B-F57B = F56B-F58B = F56B-F59B = F57B-F58B = F57B-F59B = F58B-F59B
 2.268809 with sigma of 0.02
 C63-C64
 1.48 with sigma of 0.02
 C64-N65
 1.15 with sigma of 0.02
 C63-N65
 2.63 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: B55A(0.57) F56A(0.57) F57A(0.57) F58A(0.57) F59A(0.57) B55B(0.43)
 F56B(0.43) F57B(0.43) F58B(0.43) F59B(0.43) C63(0.5) H63A(0.5) H63B(0.5)
 H63C(0.5) C64(0.5) N65(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C16(H16), C21(H21),
 C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30), C36(H36), C37(H37),
  C38(H38), C40(H40), C45(H45), C46(H46), C47(H47), C49(H49)
4.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.51706(4) 0.72136(4) 0.74878(3) 0.02359(13) Uani 1 1 d . . . . .
N2 N 0.5691(2) 0.7097(2) 0.61086(18) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.4832(3) 0.6224(3) 0.5172(2) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.5038(3) 0.6233(3) 0.4224(2) 0.0372(7) Uani 1 1 d . . . . .
H4 H 0.442745 0.560474 0.356623 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6147(3) 0.7171(3) 0.4256(2) 0.0380(7) Uani 1 1 d . . . . .
H5 H 0.630799 0.719054 0.361583 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7032(3) 0.8091(3) 0.5223(3) 0.0347(7) Uani 1 1 d . . . . .
H6 H 0.779475 0.875006 0.525569 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6760(3) 0.8011(3) 0.6138(2) 0.0281(6) Uani 1 1 d . . . . .
C8 C 0.3705(3) 0.5313(3) 0.5276(2) 0.0286(6) Uani 1 1 d . . . . .
N9 N 0.3640(2) 0.5458(2) 0.62826(18) 0.0272(5) Uani 1 1 d . . . . .
C10 C 0.2564(3) 0.4490(3) 0.6159(2) 0.0291(6) Uani 1 1 d . . . . .
N11 N 0.2095(2) 0.4221(2) 0.6920(2) 0.0350(6) Uani 1 1 d . . . . .
C12 C 0.1020(3) 0.3174(3) 0.6598(3) 0.0385(7) Uani 1 1 d . . . . .
H12 H 0.066569 0.295245 0.711430 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0369(3) 0.2364(3) 0.5529(3) 0.0422(8) Uani 1 1 d . . . . .
H13 H -0.039511 0.161666 0.534630 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0830(3) 0.2651(3) 0.4769(3) 0.0398(7) Uani 1 1 d . . . . .
H14 H 0.040747 0.211947 0.404599 0.048 Uiso 1 1 calc R U . . .
N15 N 0.1933(2) 0.3741(2) 0.5084(2) 0.0333(6) Uani 1 1 d . . . . .
C16 C 0.2668(3) 0.4277(3) 0.4531(2) 0.0347(7) Uani 1 1 d . . . . .
H16 H 0.248918 0.398515 0.378674 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7574(3) 0.8903(3) 0.7217(2) 0.0271(6) Uani 1 1 d . . . . .
N18 N 0.7083(2) 0.8774(2) 0.80121(18) 0.0264(5) Uani 1 1 d . . . . .
C19 C 0.7995(3) 0.9658(2) 0.8900(2) 0.0267(6) Uani 1 1 d . . . . .
N20 N 0.7969(2) 0.9898(2) 0.9888(2) 0.0307(5) Uani 1 1 d . . . . .
C21 C 0.9025(3) 1.0811(3) 1.0649(3) 0.0355(7) Uani 1 1 d . . . . .
H21 H 0.903383 1.100708 1.135659 0.043 Uiso 1 1 calc R U . . .
C22 C 1.0141(3) 1.1515(3) 1.0479(3) 0.0373(7) Uani 1 1 d . . . . .
H22 H 1.087606 1.215406 1.106146 0.045 Uiso 1 1 calc R U . . .
C23 C 1.0157(3) 1.1274(3) 0.9486(3) 0.0357(7) Uani 1 1 d . . . . .
H23 H 1.089391 1.173659 0.934761 0.043 Uiso 1 1 calc R U . . .
N24 N 0.9072(2) 1.0338(2) 0.8682(2) 0.0292(5) Uani 1 1 d . . . . .
C25 C 0.8783(3) 0.9853(3) 0.7608(2) 0.0313(6) Uani 1 1 d . . . . .
H25 H 0.931767 1.012417 0.721875 0.038 Uiso 1 1 calc R U . . .
N26 N 0.4590(2) 0.7723(2) 0.87510(18) 0.0252(5) Uani 1 1 d . . . . .
C27 C 0.4849(3) 0.7482(2) 0.9643(2) 0.0272(6) Uani 1 1 d . . . . .
C28 C 0.4517(3) 0.7827(3) 1.0486(2) 0.0327(6) Uani 1 1 d . . . . .
H28 H 0.469659 0.764501 1.110968 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3920(3) 0.8442(3) 1.0400(3) 0.0364(7) Uani 1 1 d . . . . .
H29 H 0.368644 0.868683 1.096670 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3666(3) 0.8698(3) 0.9485(2) 0.0328(6) Uani 1 1 d . . . . .
H30 H 0.325640 0.911722 0.941371 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4023(3) 0.8327(2) 0.8670(2) 0.0271(6) Uani 1 1 d . . . . .
C32 C 0.5514(3) 0.6865(2) 0.9619(2) 0.0269(6) Uani 1 1 d . . . . .
N33 N 0.5752(2) 0.6565(2) 0.87068(17) 0.0255(5) Uani 1 1 d . . . . .
C34 C 0.6411(3) 0.6081(2) 0.8911(2) 0.0267(6) Uani 1 1 d . . . . .
N35 N 0.6869(2) 0.5665(2) 0.8264(2) 0.0318(5) Uani 1 1 d . . . . .
C36 C 0.7505(3) 0.5222(3) 0.8658(3) 0.0356(7) Uani 1 1 d . . . . .
H36 H 0.782514 0.490725 0.821275 0.043 Uiso 1 1 calc R U . . .
C37 C 0.7738(3) 0.5188(3) 0.9698(3) 0.0384(7) Uani 1 1 d . . . . .
H37 H 0.821452 0.487204 0.994253 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7277(3) 0.5609(3) 1.0341(2) 0.0354(7) Uani 1 1 d . . . . .
H38 H 0.741404 0.559295 1.104398 0.042 Uiso 1 1 calc R U . . .
N39 N 0.6602(2) 0.6063(2) 0.99446(18) 0.0287(5) Uani 1 1 d . . . . .
C40 C 0.6023(3) 0.6558(3) 1.0385(2) 0.0304(6) Uani 1 1 d . . . . .
H40 H 0.598678 0.666306 1.107903 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3842(3) 0.8546(3) 0.7668(2) 0.0283(6) Uani 1 1 d . . . . .
N42 N 0.4245(2) 0.8109(2) 0.69417(19) 0.0287(5) Uani 1 1 d . . . . .
C43 C 0.3970(3) 0.8408(3) 0.6112(2) 0.0334(6) Uani 1 1 d . . . . .
N44 N 0.4138(3) 0.8131(3) 0.5185(2) 0.0418(7) Uani 1 1 d . . . . .
C45 C 0.3737(4) 0.8492(4) 0.4460(3) 0.0514(9) Uani 1 1 d . . . . .
H45 H 0.382315 0.828772 0.379239 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3180(4) 0.9171(4) 0.4606(3) 0.0525(10) Uani 1 1 d . . . . .
H46 H 0.291953 0.941991 0.405534 0.063 Uiso 1 1 calc R U . . .
C47 C 0.3031(4) 0.9454(3) 0.5542(3) 0.0441(8) Uani 1 1 d . . . . .
H47 H 0.267877 0.991941 0.567355 0.053 Uiso 1 1 calc R U . . .
N48 N 0.3405(3) 0.9050(3) 0.6299(2) 0.0357(6) Uani 1 1 d . . . . .
C49 C 0.3332(3) 0.9134(3) 0.7293(2) 0.0340(6) Uani 1 1 d . . . . .
H49 H 0.299651 0.952046 0.764464 0.041 Uiso 1 1 calc R U . . .
B50 B 0.8203(3) 0.9108(3) 0.2883(2) 0.0246(6) Uani 1 1 d . . . . .
F51 F 0.84568(18) 0.83307(18) 0.22919(16) 0.0422(4) Uani 1 1 d . . . . .
F52 F 0.87095(19) 0.9343(2) 0.39601(15) 0.0468(5) Uani 1 1 d . . . . .
F53 F 0.68965(17) 0.85394(17) 0.25750(14) 0.0382(4) Uani 1 1 d . . . . .
F54 F 0.87087(19) 1.01778(17) 0.27035(17) 0.0447(5) Uani 1 1 d . . . . .
B55A B 0.1485(7) 0.7410(7) 0.1547(7) 0.040(2) Uiso 0.57 1 d D . P A 1
F56A F 0.1868(4) 0.6685(4) 0.1867(4) 0.0650(11) Uiso 0.57 1 d D . P A 1
F57A F 0.1133(4) 0.7107(4) 0.0477(4) 0.0637(11) Uiso 0.57 1 d D . P A 1
F58A F 0.2453(5) 0.8592(4) 0.2017(4) 0.0438(15) Uiso 0.57 1 d D . P A 1
F59A F 0.0585(5) 0.7369(5) 0.1947(5) 0.0599(18) Uiso 0.57 1 d D . P A 1
B55B B 0.1536(9) 0.7342(9) 0.1773(9) 0.036(3) Uiso 0.43 1 d D . P B 2
F56B F 0.1727(6) 0.6724(6) 0.2398(6) 0.0716(17) Uiso 0.43 1 d D . P B 2
F57B F 0.1288(7) 0.6686(6) 0.0700(5) 0.0777(18) Uiso 0.43 1 d D . P B 2
F58B F 0.2602(6) 0.8521(6) 0.2166(6) 0.046(2) Uiso 0.43 1 d D . P B 2
F59B F 0.0368(6) 0.7207(6) 0.1678(5) 0.0412(16) Uiso 0.43 1 d D . P B 2
C60 C 0.0870(4) 0.5701(4) 0.8181(4) 0.0570(10) Uani 1 1 d . . . . .
H60A H 0.120666 0.609481 0.895854 0.086 Uiso 1 1 calc R U . . .
H60B H 0.154514 0.576137 0.793888 0.086 Uiso 1 1 calc R U . . .
H60C H 0.021449 0.484985 0.798110 0.086 Uiso 1 1 calc R U . . .
C61 C 0.0348(4) 0.6284(3) 0.7691(3) 0.0488(9) Uani 1 1 d . . . . .
N62 N -0.0067(5) 0.6741(4) 0.7337(3) 0.0920(18) Uani 1 1 d . . . . .
C63 C 0.8888(8) 0.3999(8) 0.5016(8) 0.055(2) Uiso 0.5 1 d D . P C -1
H63A H 0.821545 0.412669 0.475288 0.083 Uiso 0.5 1 calc R U P C -1
H63B H 0.889329 0.386393 0.569123 0.083 Uiso 0.5 1 calc R U P C -1
H63C H 0.874553 0.329219 0.449015 0.083 Uiso 0.5 1 calc R U P C -1
C64 C 1.0071(10) 0.5041(10) 0.5184(8) 0.057(2) Uiso 0.5 1 d D . P C -1
N65 N 1.1036(8) 0.5904(8) 0.5359(8) 0.070(2) Uiso 0.5 1 d D . P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.148(2) . ?
Fe1 N9 2.193(2) . ?
Fe1 N18 2.183(2) . ?
Fe1 N26 2.154(2) . ?
Fe1 N33 2.197(2) . ?
Fe1 N42 2.201(2) . ?
N2 C3 1.342(4) . ?
N2 C7 1.335(4) . ?
C3 C4 1.387(4) . ?
C3 C8 1.460(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C7 C17 1.466(4) . ?
C8 N9 1.384(4) . ?
C8 C16 1.359(4) . ?
N9 C10 1.327(4) . ?
C10 N11 1.348(4) . ?
C10 N15 1.399(4) . ?
N11 C12 1.322(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.413(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.348(5) . ?
C14 H14 0.9500 . ?
C14 N15 1.370(4) . ?
N15 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C17 N18 1.381(4) . ?
C17 C25 1.357(4) . ?
N18 C19 1.324(4) . ?
C19 N20 1.343(4) . ?
C19 N24 1.402(4) . ?
N20 C21 1.320(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.412(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.344(5) . ?
C23 H23 0.9500 . ?
C23 N24 1.368(4) . ?
N24 C25 1.371(4) . ?
C25 H25 0.9500 . ?
N26 C27 1.345(4) . ?
N26 C31 1.341(4) . ?
C27 C28 1.392(4) . ?
C27 C32 1.461(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(4) . ?
C31 C41 1.459(4) . ?
C32 N33 1.383(4) . ?
C32 C40 1.364(4) . ?
N33 C34 1.323(4) . ?
C34 N35 1.344(4) . ?
C34 N39 1.395(4) . ?
N35 C36 1.322(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.411(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.347(5) . ?
C38 H38 0.9500 . ?
C38 N39 1.374(4) . ?
N39 C40 1.376(4) . ?
C40 H40 0.9500 . ?
C41 N42 1.379(4) . ?
C41 C49 1.364(4) . ?
N42 C43 1.320(4) . ?
C43 N44 1.347(4) . ?
C43 N48 1.399(4) . ?
N44 C45 1.311(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.424(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.348(5) . ?
C47 H47 0.9500 . ?
C47 N48 1.372(4) . ?
N48 C49 1.376(4) . ?
C49 H49 0.9500 . ?
B50 F51 1.404(4) . ?
B50 F52 1.383(4) . ?
B50 F53 1.405(4) . ?
B50 F54 1.375(4) . ?
B55A F56A 1.395(9) . ?
B55A F57A 1.351(10) . ?
B55A F58A 1.366(9) . ?
B55A F59A 1.382(9) . ?
B55B F56B 1.376(12) . ?
B55B F57B 1.434(11) . ?
B55B F58B 1.405(10) . ?
B55B F59B 1.416(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.436(6) . ?
C61 N62 1.111(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.434(12) . ?
C64 N65 1.164(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N9 74.78(9) . . ?
N2 Fe1 N18 74.57(9) . . ?
N2 Fe1 N26 163.52(9) . . ?
N2 Fe1 N33 120.61(9) . . ?
N2 Fe1 N42 90.12(9) . . ?
N9 Fe1 N33 98.12(9) . . ?
N9 Fe1 N42 91.67(9) . . ?
N18 Fe1 N9 148.43(9) . . ?
N18 Fe1 N33 90.99(9) . . ?
N18 Fe1 N42 95.79(9) . . ?
N26 Fe1 N9 110.48(9) . . ?
N26 Fe1 N18 101.07(9) . . ?
N26 Fe1 N33 74.86(9) . . ?
N26 Fe1 N42 74.35(9) . . ?
N33 Fe1 N42 149.19(9) . . ?
C3 N2 Fe1 119.0(2) . . ?
C7 N2 Fe1 119.70(18) . . ?
C7 N2 C3 119.9(2) . . ?
N2 C3 C4 121.4(3) . . ?
N2 C3 C8 113.0(2) . . ?
C4 C3 C8 125.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C6 122.1(3) . . ?
N2 C7 C17 112.9(2) . . ?
C6 C7 C17 125.0(3) . . ?
N9 C8 C3 118.1(2) . . ?
C16 C8 C3 130.4(3) . . ?
C16 C8 N9 111.4(3) . . ?
C8 N9 Fe1 113.25(19) . . ?
C10 N9 Fe1 140.68(19) . . ?
C10 N9 C8 105.7(2) . . ?
N9 C10 N11 127.5(3) . . ?
N9 C10 N15 109.9(3) . . ?
N11 C10 N15 122.6(3) . . ?
C12 N11 C10 115.9(3) . . ?
N11 C12 H12 118.2 . . ?
N11 C12 C13 123.7(3) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 121.4 . . ?
C13 C14 N15 117.1(3) . . ?
N15 C14 H14 121.4 . . ?
C14 N15 C10 120.5(3) . . ?
C14 N15 C16 131.8(3) . . ?
C16 N15 C10 107.6(2) . . ?
C8 C16 N15 105.4(3) . . ?
C8 C16 H16 127.3 . . ?
N15 C16 H16 127.3 . . ?
N18 C17 C7 117.3(2) . . ?
C25 C17 C7 131.2(3) . . ?
C25 C17 N18 111.4(3) . . ?
C17 N18 Fe1 114.58(18) . . ?
C19 N18 Fe1 139.65(19) . . ?
C19 N18 C17 105.7(2) . . ?
N18 C19 N20 127.8(3) . . ?
N18 C19 N24 109.9(2) . . ?
N20 C19 N24 122.4(3) . . ?
C21 N20 C19 115.9(3) . . ?
N20 C21 H21 117.9 . . ?
N20 C21 C22 124.1(3) . . ?
C22 C21 H21 117.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 121.3 . . ?
C22 C23 N24 117.5(3) . . ?
N24 C23 H23 121.3 . . ?
C23 N24 C19 120.6(3) . . ?
C23 N24 C25 132.0(3) . . ?
C25 N24 C19 107.4(2) . . ?
C17 C25 N24 105.6(2) . . ?
C17 C25 H25 127.2 . . ?
N24 C25 H25 127.2 . . ?
C27 N26 Fe1 119.79(19) . . ?
C31 N26 Fe1 120.09(18) . . ?
C31 N26 C27 120.0(2) . . ?
N26 C27 C28 121.3(3) . . ?
N26 C27 C32 113.1(2) . . ?
C28 C27 C32 125.6(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.7(3) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
N26 C31 C30 121.5(3) . . ?
N26 C31 C41 113.3(2) . . ?
C30 C31 C41 125.2(3) . . ?
N33 C32 C27 118.3(2) . . ?
C40 C32 C27 130.9(3) . . ?
C40 C32 N33 110.7(3) . . ?
C32 N33 Fe1 113.87(18) . . ?
C34 N33 Fe1 139.29(19) . . ?
C34 N33 C32 106.2(2) . . ?
N33 C34 N35 127.7(3) . . ?
N33 C34 N39 109.8(2) . . ?
N35 C34 N39 122.5(3) . . ?
C36 N35 C34 116.1(3) . . ?
N35 C36 H36 118.0 . . ?
N35 C36 C37 124.0(3) . . ?
C37 C36 H36 118.0 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 121.2 . . ?
C37 C38 N39 117.6(3) . . ?
N39 C38 H38 121.2 . . ?
C38 N39 C34 120.4(3) . . ?
C38 N39 C40 132.0(3) . . ?
C40 N39 C34 107.5(2) . . ?
C32 C40 N39 105.7(2) . . ?
C32 C40 H40 127.2 . . ?
N39 C40 H40 127.2 . . ?
N42 C41 C31 117.8(3) . . ?
C49 C41 C31 131.2(3) . . ?
C49 C41 N42 111.0(3) . . ?
C41 N42 Fe1 114.47(18) . . ?
C43 N42 Fe1 139.3(2) . . ?
C43 N42 C41 106.2(2) . . ?
N42 C43 N44 127.8(3) . . ?
N42 C43 N48 109.9(3) . . ?
N44 C43 N48 122.2(3) . . ?
C45 N44 C43 116.2(3) . . ?
N44 C45 H45 117.8 . . ?
N44 C45 C46 124.4(3) . . ?
C46 C45 H45 117.8 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 121.0 . . ?
C46 C47 N48 117.9(3) . . ?
N48 C47 H47 121.0 . . ?
C47 N48 C43 120.4(3) . . ?
C47 N48 C49 132.2(3) . . ?
C49 N48 C43 107.4(3) . . ?
C41 C49 N48 105.5(3) . . ?
C41 C49 H49 127.3 . . ?
N48 C49 H49 127.3 . . ?
F51 B50 F53 108.6(2) . . ?
F52 B50 F51 109.9(2) . . ?
F52 B50 F53 108.9(2) . . ?
F54 B50 F51 110.5(2) . . ?
F54 B50 F52 109.0(3) . . ?
F54 B50 F53 109.9(2) . . ?
F57A B55A F56A 110.1(6) . . ?
F57A B55A F58A 108.7(7) . . ?
F57A B55A F59A 114.6(7) . . ?
F58A B55A F56A 109.8(7) . . ?
F58A B55A F59A 103.5(6) . . ?
F59A B55A F56A 109.9(7) . . ?
F56B B55B F57B 107.3(8) . . ?
F56B B55B F58B 109.0(8) . . ?
F56B B55B F59B 108.7(8) . . ?
F58B B55B F57B 112.4(8) . . ?
F58B B55B F59B 117.5(8) . . ?
F59B B55B F57B 101.3(7) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
N62 C61 C60 177.8(5) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
N65 C64 C63 177.5(11) . . ?

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
Fe1 N2 C3 C4 168.2(2) . . . . ?
Fe1 N2 C3 C8 -11.6(3) . . . . ?
Fe1 N2 C7 C6 -167.5(2) . . . . ?
Fe1 N2 C7 C17 11.4(3) . . . . ?
Fe1 N9 C10 N11 -9.3(5) . . . . ?
Fe1 N9 C10 N15 170.5(2) . . . . ?
Fe1 N18 C19 N20 -3.0(5) . . . . ?
Fe1 N18 C19 N24 175.2(2) . . . . ?
Fe1 N26 C27 C28 178.2(2) . . . . ?
Fe1 N26 C27 C32 -0.6(3) . . . . ?
Fe1 N26 C31 C30 -178.3(2) . . . . ?
Fe1 N26 C31 C41 1.4(3) . . . . ?
Fe1 N33 C34 N35 -9.4(5) . . . . ?
Fe1 N33 C34 N39 169.9(2) . . . . ?
Fe1 N42 C43 N44 5.7(6) . . . . ?
Fe1 N42 C43 N48 -176.7(2) . . . . ?
N2 C3 C4 C5 -0.9(5) . . . . ?
N2 C3 C8 N9 1.4(4) . . . . ?
N2 C3 C8 C16 -176.5(3) . . . . ?
N2 C7 C17 N18 -8.0(4) . . . . ?
N2 C7 C17 C25 169.6(3) . . . . ?
C3 N2 C7 C6 -0.9(4) . . . . ?
C3 N2 C7 C17 178.1(2) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C3 C8 N9 Fe1 8.8(3) . . . . ?
C3 C8 N9 C10 -177.1(2) . . . . ?
C3 C8 C16 N15 177.1(3) . . . . ?
C4 C3 C8 N9 -178.4(3) . . . . ?
C4 C3 C8 C16 3.7(5) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 N2 -0.4(4) . . . . ?
C5 C6 C7 C17 -179.2(3) . . . . ?
C6 C7 C17 N18 170.9(3) . . . . ?
C6 C7 C17 C25 -11.5(5) . . . . ?
C7 N2 C3 C4 1.5(4) . . . . ?
C7 N2 C3 C8 -178.3(2) . . . . ?
C7 C17 N18 Fe1 1.2(3) . . . . ?
C7 C17 N18 C19 178.6(2) . . . . ?
C7 C17 C25 N24 -177.5(3) . . . . ?
C8 C3 C4 C5 178.9(3) . . . . ?
C8 N9 C10 N11 179.2(3) . . . . ?
C8 N9 C10 N15 -1.0(3) . . . . ?
N9 C8 C16 N15 -0.9(3) . . . . ?
N9 C10 N11 C12 -177.5(3) . . . . ?
N9 C10 N15 C14 176.3(3) . . . . ?
N9 C10 N15 C16 0.4(3) . . . . ?
C10 N11 C12 C13 -0.4(5) . . . . ?
C10 N15 C16 C8 0.3(3) . . . . ?
N11 C10 N15 C14 -3.9(4) . . . . ?
N11 C10 N15 C16 -179.8(3) . . . . ?
N11 C12 C13 C14 -1.0(5) . . . . ?
C12 C13 C14 N15 -0.1(5) . . . . ?
C13 C14 N15 C10 2.3(5) . . . . ?
C13 C14 N15 C16 177.0(3) . . . . ?
C14 N15 C16 C8 -174.9(3) . . . . ?
N15 C10 N11 C12 2.8(4) . . . . ?
C16 C8 N9 Fe1 -173.0(2) . . . . ?
C16 C8 N9 C10 1.2(3) . . . . ?
C17 N18 C19 N20 -179.3(3) . . . . ?
C17 N18 C19 N24 -1.0(3) . . . . ?
N18 C17 C25 N24 0.3(3) . . . . ?
N18 C19 N20 C21 177.5(3) . . . . ?
N18 C19 N24 C23 -177.4(3) . . . . ?
N18 C19 N24 C25 1.2(3) . . . . ?
C19 N20 C21 C22 -0.4(5) . . . . ?
C19 N24 C25 C17 -0.9(3) . . . . ?
N20 C19 N24 C23 1.0(4) . . . . ?
N20 C19 N24 C25 179.6(3) . . . . ?
N20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 N24 -0.4(5) . . . . ?
C22 C23 N24 C19 -0.5(4) . . . . ?
C22 C23 N24 C25 -178.7(3) . . . . ?
C23 N24 C25 C17 177.5(3) . . . . ?
N24 C19 N20 C21 -0.5(4) . . . . ?
C25 C17 N18 Fe1 -176.87(19) . . . . ?
C25 C17 N18 C19 0.5(3) . . . . ?
N26 C27 C28 C29 -0.7(4) . . . . ?
N26 C27 C32 N33 -2.4(4) . . . . ?
N26 C27 C32 C40 174.1(3) . . . . ?
N26 C31 C41 N42 0.8(4) . . . . ?
N26 C31 C41 C49 -178.8(3) . . . . ?
C27 N26 C31 C30 -1.4(4) . . . . ?
C27 N26 C31 C41 178.3(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C27 C32 N33 Fe1 4.1(3) . . . . ?
C27 C32 N33 C34 176.8(2) . . . . ?
C27 C32 C40 N39 -176.2(3) . . . . ?
C28 C27 C32 N33 178.8(3) . . . . ?
C28 C27 C32 C40 -4.7(5) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C29 C30 C31 N26 0.7(4) . . . . ?
C29 C30 C31 C41 -178.9(3) . . . . ?
C30 C31 C41 N42 -179.6(3) . . . . ?
C30 C31 C41 C49 0.8(5) . . . . ?
C31 N26 C27 C28 1.3(4) . . . . ?
C31 N26 C27 C32 -177.5(2) . . . . ?
C31 C41 N42 Fe1 -2.5(3) . . . . ?
C31 C41 N42 C43 179.4(3) . . . . ?
C31 C41 C49 N48 -179.7(3) . . . . ?
C32 C27 C28 C29 178.0(3) . . . . ?
C32 N33 C34 N35 -179.2(3) . . . . ?
C32 N33 C34 N39 0.1(3) . . . . ?
N33 C32 C40 N39 0.5(3) . . . . ?
N33 C34 N35 C36 179.9(3) . . . . ?
N33 C34 N39 C38 -179.4(2) . . . . ?
N33 C34 N39 C40 0.2(3) . . . . ?
C34 N35 C36 C37 -1.2(5) . . . . ?
C34 N39 C40 C32 -0.4(3) . . . . ?
N35 C34 N39 C38 0.0(4) . . . . ?
N35 C34 N39 C40 179.6(3) . . . . ?
N35 C36 C37 C38 1.1(5) . . . . ?
C36 C37 C38 N39 -0.4(5) . . . . ?
C37 C38 N39 C34 -0.1(4) . . . . ?
C37 C38 N39 C40 -179.5(3) . . . . ?
C38 N39 C40 C32 179.1(3) . . . . ?
N39 C34 N35 C36 0.7(4) . . . . ?
C40 C32 N33 Fe1 -173.09(19) . . . . ?
C40 C32 N33 C34 -0.3(3) . . . . ?
C41 N42 C43 N44 -177.0(3) . . . . ?
C41 N42 C43 N48 0.7(3) . . . . ?
N42 C41 C49 N48 0.7(4) . . . . ?
N42 C43 N44 C45 177.2(4) . . . . ?
N42 C43 N48 C47 -179.8(3) . . . . ?
N42 C43 N48 C49 -0.3(4) . . . . ?
C43 N44 C45 C46 1.7(7) . . . . ?
C43 N48 C49 C41 -0.2(4) . . . . ?
N44 C43 N48 C47 -2.0(5) . . . . ?
N44 C43 N48 C49 177.5(3) . . . . ?
N44 C45 C46 C47 -1.0(7) . . . . ?
C45 C46 C47 N48 -1.2(6) . . . . ?
C46 C47 N48 C43 2.6(6) . . . . ?
C46 C47 N48 C49 -176.7(4) . . . . ?
C47 N48 C49 C41 179.2(4) . . . . ?
N48 C43 N44 C45 -0.2(5) . . . . ?
C49 C41 N42 Fe1 177.2(2) . . . . ?
C49 C41 N42 C43 -0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_rk178
_database_code_depnum_ccdc_archive 'CCDC 2288881'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_vrf_PLAT201_global              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......    26 Report
              N28B      N35B      N45B      C29B      C30B       etc.      
RESPONSE: The isotropic atoms highlighted are partial C and N atoms with
fractional occupancies, in a disordered organic ligand. Attempts to refine 
them anisotropically led to an unreasonable geometry with non-positive 
definite atoms, which is not unexpected. Leaving those atoms isotropic 
in the final least squares cycles is justified.  
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[2,6-bis(quinolin-2-yl)pyridine]iron(II) ditetrafluoroborateacetonitrile diethyl ether hydrate solvate'
_chemical_formula_moiety         
'C46 H30 Fe N6, 2(B F4), 1.39(C2 H3 N), 0.125(C4 H10 O), 0.25(H2 O)'
_chemical_formula_sum            'C49.28 H35.93 B2 F8 Fe N7.39 O0.38'
_chemical_formula_weight         967.16
_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 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.9083(3)
_cell_length_b                   48.0111(9)
_cell_length_c                   20.0833(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.963(2)
_cell_angle_gamma                90
_cell_volume                     18188.2(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    15426
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.24
_cell_measurement_theta_min      3.29
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71868
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        71.996
_diffrn_reflns_theta_max         71.996
_diffrn_reflns_theta_min         3.452
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24981
_reflns_number_total             35207
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2412
_refine_ls_number_reflns         35207
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1128
_refine_ls_restrained_S_all      1.097
_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)+(0.1306P)²+54.1432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2885
_refine_ls_wR_factor_ref         0.3062
_refine_special_details          
;
 The asymmetric unit contains four formula units of the compound with 
 four complex dications, eight BF₄⁻ anions, six fully or part-occupied
 acetonitrile molecules, a disordered half-occupied diethyl ether molecule
 and two partial water sites whose occupancies sum to 1. All these residues
 are on general crystallographic sites apart from one acetonitrile half-
 molecule, that spans a crystallographic inversion centre.

 Ligand N28-C35 in cation B is disordered over two sites, whose occupancies
 refined to 0.61:0.39. The major disorder site was modelled without
 restraints, but the quinolyl groups of the minor disorder site were 
 refined as rigid groups to ensure a sensible geometry. This ligand disorder
 is probably connected to a neighbouring partial water site O121, which is
 1.92 Å from the major partial ligand atom H53B.

 Three of the BF₄⁻ ions are also disordered: one over two sites in a 0.70:
 0.30 ratio, that share a common F atom; and the other two over three equally
 occupied orientations where, in one case, two of the disorder sites have a 
 common B atom. The refined distance restraints listed below were applied to 
 the disordered anions. Two of the acetonitrile sites and the diethyl molecule 
 were disordered, which were modelled with fixed distance restraints.

 All fully occupied non-H atoms were refined anisotropically, while C-bound 
 H atoms were placed in calculated positions and refined using a riding model.
 The partial water H atoms were not located in the Fourier map and are not
 included in the model, but are accounted for in the molecular weight and
 density calculations.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B59-F60A = B59-F61A = B59-F62A = B59-F63A
 1.38489 with sigma of 0.02
 B59-F60B = B59-F61B = B59-F62B = B59-F63B
 1.38489 with sigma of 0.02
 B59-F60C = B59-F61C = B59-F62C = B59-F63C
 1.38489 with sigma of 0.02
 F60A-F61A = F60A-F62A = F60A-F63A = F61A-F62A = F61A-F63A = F62A-F63A
 2.261525 with sigma of 0.02
 F60B-F61B = F60B-F62B = F60B-F63B = F61B-F62B = F61B-F63B = F62B-F63B
 2.261525 with sigma of 0.02
 F60C-F61C = F60C-F62C = F60C-F63C = F61C-F62C = F61C-F63C = F62C-F63C
 2.261525 with sigma of 0.02
 B69A-F70 = B69A-F71A = B69A-F72A = B69A-F73A
 1.38489 with sigma of 0.02
 B69B-F70 = B69B-F71B = B69B-F72B = B69B-F73B
 1.38489 with sigma of 0.02
 F70-F71A = F70-F72A = F70-F73A = F71A-F72A = F71A-F73A = F72A-F73A
 2.261525 with sigma of 0.02
 F70-F71B = F70-F72B = F70-F73B = F71B-F72B = F71B-F73B = F72B-F73B
 2.261525 with sigma of 0.02
 B74A-F75A = B74A-F76A = B74A-F77A = B74A-F78A
 1.38489 with sigma of 0.02
 B74A-F75B = B74A-F76B = B74A-F77B = B74A-F78B
 1.38489 with sigma of 0.02
 B74C-F75C = B74C-F76C = B74C-F77C = B74C-F78C
 1.38489 with sigma of 0.02
 F75A-F76A = F75A-F77A = F75A-F78A = F76A-F77A = F76A-F78A = F77A-F78A
 2.261525 with sigma of 0.02
 F75B-F76B = F75B-F77B = F75B-F78B = F76B-F77B = F76B-F78B = F77B-F78B
 2.261525 with sigma of 0.02
 F75C-F76C = F75C-F77C = F75C-F78C = F76C-F77C = F76C-F78C = F77C-F78C
 2.261525 with sigma of 0.02
 C15E-C16E = C18E-C19E = C15F-C16F = C18F-C19F
 1.52 with sigma of 0.02
 C16E-O17E = O17E-C18E
 1.43 with sigma of 0.02
 C16E-C18E = C16F-C18F
 2.34 with sigma of 0.02
 C15E-O17E = O17E-C19E = C15F-O17F = O17F-C19F
 2.42 with sigma of 0.02
 C97A-C98A = C97B-C98B
 1.48 with sigma of 0.02
 C98A-N99A = C98B-N99B
 1.15 with sigma of 0.02
 C97A-N99A = C97B-N99B
 2.63 with sigma of 0.02
 C12E-C13E = C12F-C13F = C12G-C13G
 1.48 with sigma of 0.02
 C13E-N14E = C13F-N14F = C13G-N14G
 1.15 with sigma of 0.02
 C12E-N14E = C12F-N14F = C12G-N14G
 2.63 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: N28B(0.61) C29B(0.61) C30B(0.61) H30B(0.61) C31B(0.61) H31B(0.61)
 C32B(0.61) H32B(0.61) C33B(0.61) C34B(0.61) N35B(0.61) C36B(0.61) C37B(0.61)
 H37B(0.61) C38B(0.61) H38B(0.61) C39B(0.61) H39B(0.61) C40B(0.61) H40B(0.61)
 C41B(0.61) C42B(0.61) H42B(0.61) C43B(0.61) H43B(0.61) C44B(0.61) N45B(0.61)
 C46B(0.61) C47B(0.61) H47B(0.61) C48B(0.61) H48B(0.61) C49B(0.61) H49B(0.61)
 C50B(0.61) H50B(0.61) C51B(0.61) C52B(0.61) H52B(0.61) C53B(0.61) H53B(0.61)
 N28E(0.39) C29E(0.39) C30E(0.39) H30E(0.39) C31E(0.39) H31E(0.39) C32E(0.39)
 H32E(0.39) C33E(0.39) N35E(0.39) C34E(0.39) C43E(0.39) H43E(0.39) C42E(0.39)
 H42E(0.39) C41E(0.39) C36E(0.39) C37E(0.39) H37E(0.39) C38E(0.39) H38E(0.39)
 C39E(0.39) H39E(0.39) C40E(0.39) H40E(0.39) N45E(0.39) C44E(0.39) C53E(0.39)
 H53E(0.39) C52E(0.39) H52E(0.39) C51E(0.39) C46E(0.39) C47E(0.39) H47E(0.39)
 C48E(0.39) H48E(0.39) C49E(0.39) H49E(0.39) C50E(0.39) H50E(0.39) F60A(0.34)
 F61A(0.34) F62A(0.34) F63A(0.34) F60B(0.33) F61B(0.33) F62B(0.33) F63B(0.33)
 F60C(0.33) F61C(0.33) F62C(0.33) F63C(0.33) B69A(0.7) F71A(0.7) F72A(0.7)
 F73A(0.7) B69B(0.3) F71B(0.3) F72B(0.3) F73B(0.3) B74A(0.67) F75A(0.34)
 F76A(0.34) F77A(0.34) F78A(0.34) F76B(0.33) F75B(0.33) F77B(0.33) F78B(0.33)
 B74C(0.33) F75C(0.33) F76C(0.33) F77C(0.33) F78C(0.33) H94A(0.5) H94B(0.5)
 H94C(0.5) C95(0.5) N96(0.5) C97A(0.7) H97A(0.7) H97B(0.7) H97C(0.7) C98A(0.7)
 N99A(0.7) C97B(0.3) H97D(0.3) H97E(0.3) H97F(0.3) C98B(0.3) N99B(0.3)
 C100(0.8) H10A(0.8) H10B(0.8) H10C(0.8) C101(0.8) N102(0.8) C103(0.8)
 H10D(0.8) H10E(0.8) H10F(0.8) C104(0.8) N105(0.8) C106(0.8) H10G(0.8)
 H10H(0.8) H10I(0.8) C107(0.8) N108(0.8) C109(0.67) H10J(0.67) H10K(0.67)
 H10L(0.67) C110(0.67) N111(0.67) C12E(0.34) H12E(0.34) H12F(0.34) H12G(0.34)
 C13E(0.34) N14E(0.34) C12F(0.33) H12H(0.33) H12I(0.33) H12J(0.33) C13F(0.33)
 N14F(0.33) C12G(0.33) H12K(0.33) H12L(0.33) H12M(0.33) C13G(0.33) N14G(0.33)
 C15E(0.25) H15A(0.25) H15B(0.25) H15C(0.25) C16E(0.25) H16E(0.25) H16F(0.25)
 O17E(0.25) C18E(0.25) H18A(0.25) H18B(0.25) C19E(0.25) H19A(0.25) H19B(0.25)
 H19C(0.25) C15F(0.25) H15D(0.25) H15E(0.25) H15F(0.25) C16F(0.25) H16G(0.25)
 H16H(0.25) O17F(0.25) C18F(0.25) H18C(0.25) H18D(0.25) C19F(0.25) H19D(0.25)
 H19E(0.25) H19F(0.25) O120(0.75) O121(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C16E(H16E,H16F), C18E(H18A,H18B), C16F(H16G,H16H), C18F(H18C,H18D)
4.b Me refined with riding coordinates:
 C15E(H15A,H15B,H15C), C15F(H15D,H15E,H15F)
4.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A),
 C16A(H16A), C17A(H17A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C26A(H26A), C27A(H27A), C30A(H30A), C31A(H31A), C32A(H32A), C37A(H37A),
 C38A(H38A), C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C47A(H47A),
 C48A(H48A), C49A(H49A), C50A(H50A), C52A(H52A), C53A(H53A), C4B(H4B), C5B(H5B),
  C6B(H6B), C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C16B(H16B),
 C17B(H17B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C26B(H26B),
 C27B(H27B), C30B(H30B), C31B(H31B), C32B(H32B), C37B(H37B), C38B(H38B),
 C39B(H39B), C40B(H40B), C42B(H42B), C43B(H43B), C47B(H47B), C48B(H48B),
 C49B(H49B), C50B(H50B), C52B(H52B), C53B(H53B), C30E(H30E), C31E(H31E),
 C32E(H32E), C43E(H43E), C42E(H42E), C37E(H37E), C38E(H38E), C39E(H39E),
 C40E(H40E), C53E(H53E), C52E(H52E), C47E(H47E), C48E(H48E), C49E(H49E),
 C50E(H50E), C4C(H4C), C5C(H5C), C6C(H6C), C11C(H11C), C12C(H12C), C13C(H13C),
 C14C(H14C), C16C(H16C), C17C(H17C), C21C(H21C), C22C(H22C), C23C(H23C),
 C24C(H24C), C26C(H26C), C27C(H27C), C30C(H30C), C31C(H31C), C32C(H32C),
 C37C(H37C), C38C(H38C), C39C(H39C), C40C(H40C), C42C(H42C), C43C(H43C),
 C47C(H47C), C48C(H48C), C49C(H49C), C50C(H50C), C52C(H52C), C53C(H53C),
 C4D(H4D), C5D(H5D), C6D(H6D), C11D(H11D), C12D(H12D), C13D(H13D), C14D(H14D),
 C16D(H16D), C17D(H17D), C21D(H21D), C22D(H22D), C23D(H23D), C24D(H24D),
 C26D(H26D), C27D(H27D), C30D(H30D), C31D(H31D), C32D(H32D), C37D(H37D),
 C38D(H38D), C39D(H39D), C40D(H40D), C42D(H42D), C43D(H43D), C47D(H47D),
 C48D(H48D), C49D(H49D), C50D(H50D), C52D(H52D), C53D(H53D)
4.d Naphthalene refined as free rotating group:
 N35E(C34E,C43E,C42E,C41E,C36E,C37E,C38E,C39E,C40E), N45E(C44E,C53E,C52E,C51E,
 C46E,C47E,C48E,C49E,C50E)
4.e Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C97A(H97A,H97B,H97C), C97B(H97D,H97E,H97F), C100(H10A,
 H10B,H10C), C103(H10D,H10E,H10F), C106(H10G,H10H,H10I), C109(H10J,H10K,H10L),
 C12E(H12E,H12F,H12G), C12F(H12H,H12I,H12J), C12G(H12K,H12L,H12M), C19E(H19A,
 H19B,H19C), C19F(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1A Fe 0.25278(5) 0.38099(2) 0.99966(4) 0.0366(2) Uani 1 1 d . . . A 1
N2A N 0.2844(3) 0.34019(12) 1.0178(3) 0.0488(13) Uani 1 1 d . . . A 1
C3A C 0.2390(4) 0.32050(16) 1.0064(4) 0.0545(17) Uani 1 1 d . . . A 1
C4A C 0.2520(5) 0.29290(17) 1.0293(5) 0.072(2) Uani 1 1 d . . . A 1
H4A H 0.218673 0.278320 1.020712 0.086 Uiso 1 1 calc R U . A 1
C5A C 0.3175(5) 0.28845(17) 1.0656(5) 0.077(3) Uani 1 1 d . . . A 1
H5A H 0.329297 0.270209 1.080952 0.093 Uiso 1 1 calc R U . A 1
C6A C 0.3646(5) 0.30970(17) 1.0794(5) 0.068(2) Uani 1 1 d . . . A 1
H6A H 0.406191 0.306768 1.107811 0.081 Uiso 1 1 calc R U . A 1
C7A C 0.3502(4) 0.33555(15) 1.0510(3) 0.0549(17) Uani 1 1 d . . . A 1
C8A C 0.1719(4) 0.32823(15) 0.9700(4) 0.0574(18) Uani 1 1 d . . . A 1
N9A N 0.1537(3) 0.35636(11) 0.9775(3) 0.0436(12) Uani 1 1 d . . . A 1
C10A C 0.0948(3) 0.36639(16) 0.9455(3) 0.0514(16) Uani 1 1 d . . . A 1
C11A C 0.0741(3) 0.39313(17) 0.9576(4) 0.0544(17) Uani 1 1 d . . . A 1
H11A H 0.100181 0.403895 0.990466 0.065 Uiso 1 1 calc R U . A 1
C12A C 0.0144(4) 0.4050(2) 0.9217(5) 0.076(3) Uani 1 1 d . . . A 1
H12A H 0.000118 0.423532 0.930297 0.091 Uiso 1 1 calc R U . A 1
C13A C -0.0224(4) 0.3890(2) 0.8742(4) 0.080(3) Uani 1 1 d . . . A 1
H13A H -0.062076 0.396832 0.849295 0.096 Uiso 1 1 calc R U . A 1
C14A C -0.0026(4) 0.3605(2) 0.8610(4) 0.071(2) Uani 1 1 d . . . A 1
H14A H -0.028663 0.349946 0.827667 0.086 Uiso 1 1 calc R U . A 1
C15A C 0.0542(4) 0.3490(2) 0.8972(4) 0.068(2) Uani 1 1 d . . . A 1
C16A C 0.0755(4) 0.32134(18) 0.8916(4) 0.067(2) Uani 1 1 d . . . A 1
H16A H 0.050393 0.309570 0.860167 0.081 Uiso 1 1 calc R U . A 1
C17A C 0.1310(5) 0.31078(18) 0.9298(5) 0.070(2) Uani 1 1 d . . . A 1
H17A H 0.141390 0.291429 0.928638 0.084 Uiso 1 1 calc R U . A 1
C18A C 0.3954(4) 0.36022(15) 1.0587(4) 0.0534(16) Uani 1 1 d . . . A 1
N19A N 0.3750(3) 0.38111(13) 1.0201(3) 0.0524(14) Uani 1 1 d . . . A 1
C20A C 0.4170(3) 0.40524(16) 1.0192(4) 0.0522(16) Uani 1 1 d . . . A 1
C21A C 0.3999(4) 0.42674(17) 0.9767(4) 0.0627(19) Uani 1 1 d . . . A 1
H21A H 0.360135 0.425011 0.945392 0.075 Uiso 1 1 calc R U . A 1
C22A C 0.4388(4) 0.45067(18) 0.9784(4) 0.071(2) Uani 1 1 d . . . A 1
H22A H 0.425639 0.465493 0.948729 0.085 Uiso 1 1 calc R U . A 1
C23A C 0.4989(5) 0.4535(2) 1.0243(5) 0.089(3) Uani 1 1 d . . . A 1
H23A H 0.525234 0.470337 1.026465 0.107 Uiso 1 1 calc R U . A 1
C24A C 0.5188(4) 0.4314(2) 1.0659(5) 0.080(3) Uani 1 1 d . . . A 1
H24A H 0.560794 0.432821 1.094514 0.097 Uiso 1 1 calc R U . A 1
C25A C 0.4782(4) 0.40706(19) 1.0665(4) 0.069(2) Uani 1 1 d . . . A 1
C26A C 0.4968(5) 0.3847(2) 1.1056(5) 0.079(3) Uani 1 1 d . . . A 1
H26A H 0.537561 0.386018 1.135902 0.094 Uiso 1 1 calc R U . A 1
C27A C 0.4587(4) 0.36009(19) 1.1027(4) 0.066(2) Uani 1 1 d . . . A 1
H27A H 0.473345 0.344158 1.128064 0.080 Uiso 1 1 calc R U . A 1
N28A N 0.2401(3) 0.42447(12) 1.0025(3) 0.0533(14) Uani 1 1 d . . . A 1
C29A C 0.2578(4) 0.43808(15) 1.0593(5) 0.064(2) Uani 1 1 d . . . A 1
C30A C 0.2562(6) 0.46733(17) 1.0615(6) 0.091(3) Uani 1 1 d . . . A 1
H30A H 0.268069 0.477395 1.101498 0.109 Uiso 1 1 calc R U . A 1
C31A C 0.2361(6) 0.48072(19) 1.0013(6) 0.096(4) Uani 1 1 d . . . A 1
H31A H 0.234278 0.500496 1.000615 0.115 Uiso 1 1 calc R U . A 1
C32A C 0.2192(6) 0.46676(18) 0.9443(6) 0.087(3) Uani 1 1 d . . . A 1
H32A H 0.206004 0.476428 0.904039 0.105 Uiso 1 1 calc R U . A 1
C33A C 0.2217(4) 0.43797(16) 0.9458(5) 0.064(2) Uani 1 1 d . . . A 1
C34A C 0.2776(4) 0.42006(15) 1.1181(4) 0.0576(18) Uani 1 1 d . . . A 1
N35A N 0.2557(3) 0.39362(11) 1.1110(3) 0.0441(12) Uani 1 1 d . . . A 1
C36A C 0.2696(4) 0.37578(14) 1.1631(3) 0.0479(15) Uani 1 1 d . . . A 1
C37A C 0.2387(4) 0.34900(13) 1.1608(3) 0.0485(15) Uani 1 1 d . . . A 1
H37A H 0.206276 0.344027 1.124513 0.058 Uiso 1 1 calc R U . A 1
C38A C 0.2551(4) 0.33032(16) 1.2102(3) 0.0592(18) Uani 1 1 d . . . A 1
H38A H 0.233539 0.312438 1.208360 0.071 Uiso 1 1 calc R U . A 1
C39A C 0.3034(5) 0.3371(2) 1.2638(4) 0.072(2) Uani 1 1 d . . . A 1
H39A H 0.315702 0.323508 1.297075 0.087 Uiso 1 1 calc R U . A 1
C40A C 0.3320(5) 0.3622(2) 1.2684(4) 0.076(3) Uani 1 1 d . . . A 1
H40A H 0.363903 0.366470 1.305601 0.091 Uiso 1 1 calc R U . A 1
C41A C 0.3163(5) 0.3828(2) 1.2195(4) 0.069(2) Uani 1 1 d . . . A 1
C42A C 0.3414(5) 0.4107(2) 1.2215(5) 0.084(3) Uani 1 1 d . . . A 1
H42A H 0.374051 0.416311 1.257076 0.101 Uiso 1 1 calc R U . A 1
C43A C 0.3201(5) 0.4292(2) 1.1742(5) 0.084(3) Uani 1 1 d . . . A 1
H43A H 0.333573 0.448255 1.178457 0.100 Uiso 1 1 calc R U . A 1
C44A C 0.2080(4) 0.41977(19) 0.8871(4) 0.064(2) Uani 1 1 d . . . A 1
N45A N 0.2342(3) 0.39422(12) 0.8939(3) 0.0469(13) Uani 1 1 d . . . A 1
C46A C 0.2236(4) 0.3758(2) 0.8423(3) 0.064(2) Uani 1 1 d . . . A 1
C47A C 0.2542(5) 0.34925(17) 0.8470(4) 0.067(2) Uani 1 1 d . . . A 1
H47A H 0.285750 0.344523 0.884195 0.080 Uiso 1 1 calc R U . A 1
C48A C 0.2386(6) 0.3305(2) 0.7985(5) 0.094(3) Uani 1 1 d . . . A 1
H48A H 0.259665 0.312568 0.801702 0.113 Uiso 1 1 calc R U . A 1
C49A C 0.1924(8) 0.3369(3) 0.7438(5) 0.117(5) Uani 1 1 d . . . A 1
H49A H 0.180976 0.322812 0.711500 0.140 Uiso 1 1 calc R U . A 1
C50A C 0.1641(5) 0.3618(4) 0.7354(4) 0.109(5) Uani 1 1 d . . . A 1
H50A H 0.133466 0.365656 0.697065 0.131 Uiso 1 1 calc R U . A 1
C51A C 0.1795(4) 0.3827(3) 0.7836(4) 0.079(3) Uani 1 1 d . . . A 1
C52A C 0.1529(5) 0.4102(3) 0.7795(5) 0.108(5) Uani 1 1 d . . . A 1
H52A H 0.124029 0.415789 0.741223 0.129 Uiso 1 1 calc R U . A 1
C53A C 0.1677(5) 0.4283(3) 0.8283(5) 0.089(4) Uani 1 1 d . . . A 1
H53A H 0.151263 0.446929 0.823943 0.107 Uiso 1 1 calc R U . A 1
Fe1B Fe 0.49928(5) 0.37967(2) 0.75845(4) 0.0378(2) Uani 1 1 d . . . . .
N2B N 0.4485(3) 0.34439(10) 0.7157(2) 0.0404(11) Uani 1 1 d . . . . .
C3B C 0.4819(4) 0.31946(13) 0.7193(3) 0.0496(15) Uani 1 1 d . . . . .
C4B C 0.4478(4) 0.29556(15) 0.6951(4) 0.0630(19) Uani 1 1 d . . . . .
H4B H 0.470893 0.278007 0.699269 0.076 Uiso 1 1 calc R U . . .
C5B C 0.3807(5) 0.29744(16) 0.6652(4) 0.070(2) Uani 1 1 d . . . . .
H5B H 0.357393 0.281230 0.647640 0.084 Uiso 1 1 calc R U . . .
C6B C 0.3471(4) 0.32284(17) 0.6606(4) 0.063(2) Uani 1 1 d . . . . .
H6B H 0.300583 0.324432 0.639857 0.076 Uiso 1 1 calc R U . . .
C7B C 0.3830(3) 0.34635(14) 0.6871(3) 0.0448(14) Uani 1 1 d . . . . .
C8B C 0.5549(4) 0.32051(13) 0.7506(3) 0.0486(15) Uani 1 1 d . . . . .
N9B N 0.5834(3) 0.34604(11) 0.7549(2) 0.0418(11) Uani 1 1 d . . . . .
C10B C 0.6517(3) 0.34840(15) 0.7821(3) 0.0482(15) Uani 1 1 d . . . . .
C11B C 0.6854(4) 0.37449(17) 0.7824(4) 0.0554(17) Uani 1 1 d . . . . .
H11B H 0.661125 0.389977 0.762233 0.066 Uiso 1 1 calc R U . . .
C12B C 0.7524(4) 0.3780(2) 0.8112(4) 0.071(2) Uani 1 1 d . . . . .
H12B H 0.773784 0.395904 0.812339 0.086 Uiso 1 1 calc R U . . .
C13B C 0.7895(4) 0.3550(3) 0.8393(4) 0.085(3) Uani 1 1 d . . . . .
H13B H 0.836338 0.357496 0.858730 0.101 Uiso 1 1 calc R U . . .
C14B C 0.7595(5) 0.3289(2) 0.8390(4) 0.078(3) Uani 1 1 d . . . . .
H14B H 0.785127 0.313549 0.858227 0.094 Uiso 1 1 calc R U . . .
C15B C 0.6892(4) 0.32525(18) 0.8095(4) 0.0625(19) Uani 1 1 d . . . . .
C16B C 0.6573(5) 0.2991(2) 0.8050(5) 0.077(3) Uani 1 1 d . . . . .
H16B H 0.681321 0.283155 0.823349 0.092 Uiso 1 1 calc R U . . .
C17B C 0.5911(5) 0.29657(15) 0.7739(4) 0.068(2) Uani 1 1 d . . . . .
H17B H 0.569816 0.278746 0.767980 0.082 Uiso 1 1 calc R U . . .
C18B C 0.3519(3) 0.37472(14) 0.6893(3) 0.0453(14) Uani 1 1 d . . . . .
N19B N 0.3823(3) 0.39138(11) 0.7354(2) 0.0417(11) Uani 1 1 d . . . . .
C20B C 0.3542(3) 0.41766(14) 0.7417(3) 0.0479(15) Uani 1 1 d . . . . .
C21B C 0.3792(4) 0.43419(15) 0.7956(4) 0.0559(17) Uani 1 1 d . . . . .
H21B H 0.414820 0.427487 0.827208 0.067 Uiso 1 1 calc R U . . .
C22B C 0.3501(5) 0.46128(17) 0.8019(5) 0.071(2) Uani 1 1 d . . . . .
H22B H 0.365455 0.472916 0.838279 0.085 Uiso 1 1 calc R U . . .
C23B C 0.2988(4) 0.4705(2) 0.7540(5) 0.073(2) Uani 1 1 d . . . . .
H23B H 0.280757 0.488868 0.757831 0.088 Uiso 1 1 calc R U . . .
C24B C 0.2741(4) 0.45502(19) 0.7037(6) 0.077(3) Uani 1 1 d . . . . .
H24B H 0.239077 0.462400 0.672335 0.093 Uiso 1 1 calc R U . . .
C25B C 0.2990(4) 0.42746(17) 0.6955(4) 0.062(2) Uani 1 1 d . . . . .
C26B C 0.2719(4) 0.40939(19) 0.6460(4) 0.066(2) Uani 1 1 d . . . . .
H26B H 0.236135 0.415613 0.613853 0.079 Uiso 1 1 calc R U . . .
C27B C 0.2962(4) 0.38308(17) 0.6436(4) 0.0562(17) Uani 1 1 d . . . . .
H27B H 0.276079 0.370337 0.611474 0.067 Uiso 1 1 calc R U . . .
N28B N 0.5441(5) 0.4185(2) 0.7941(5) 0.035(2) Uiso 0.61 1 d . . P B 1
C29B C 0.5439(6) 0.4408(2) 0.7551(6) 0.038(2) Uiso 0.61 1 d . . P B 1
C30B C 0.5725(7) 0.4659(3) 0.7782(6) 0.055(3) Uiso 0.61 1 d . . P B 1
H30B H 0.571388 0.481857 0.750074 0.066 Uiso 0.61 1 calc R U P B 1
C31B C 0.6021(9) 0.4673(4) 0.8418(9) 0.074(4) Uiso 0.61 1 d . . P B 1
H31B H 0.620722 0.484642 0.857729 0.089 Uiso 0.61 1 calc R U P B 1
C32B C 0.6062(7) 0.4449(3) 0.8835(7) 0.055(3) Uiso 0.61 1 d . . P B 1
H32B H 0.629477 0.445903 0.926944 0.066 Uiso 0.61 1 calc R U P B 1
C33B C 0.5731(6) 0.4197(3) 0.8579(6) 0.043(2) Uiso 0.61 1 d . . P B 1
C34B C 0.5118(5) 0.4356(2) 0.6873(5) 0.037(2) Uiso 0.61 1 d . . P B 1
N35B N 0.5062(6) 0.40920(17) 0.6698(5) 0.036(2) Uiso 0.61 1 d . . P B 1
C36B C 0.4775(7) 0.4027(3) 0.6050(6) 0.048(3) Uiso 0.61 1 d . . P B 1
C37B C 0.4856(7) 0.3751(3) 0.5814(6) 0.051(3) Uiso 0.61 1 d . . P B 1
H37B H 0.512794 0.361660 0.606641 0.062 Uiso 0.61 1 calc R U P B 1
C38B C 0.4525(7) 0.3689(3) 0.5209(7) 0.060(3) Uiso 0.61 1 d . . P B 1
H38B H 0.456867 0.350599 0.503616 0.072 Uiso 0.61 1 calc R U P B 1
C39B C 0.4107(7) 0.3894(3) 0.4819(7) 0.062(3) Uiso 0.61 1 d . . P B 1
H39B H 0.384966 0.383941 0.441693 0.075 Uiso 0.61 1 calc R U P B 1
C40B C 0.4081(7) 0.4171(3) 0.5032(7) 0.066(3) Uiso 0.61 1 d . . P B 1
H40B H 0.383603 0.430822 0.476608 0.079 Uiso 0.61 1 calc R U P B 1
C41B C 0.4433(7) 0.4240(3) 0.5658(6) 0.056(3) Uiso 0.61 1 d . . P B 1
C42B C 0.4465(7) 0.4521(3) 0.5881(7) 0.061(3) Uiso 0.61 1 d . . P B 1
H42B H 0.422974 0.466478 0.562637 0.073 Uiso 0.61 1 calc R U P B 1
C43B C 0.4850(7) 0.4582(3) 0.6480(7) 0.056(3) Uiso 0.61 1 d . . P B 1
H43B H 0.492972 0.476951 0.662054 0.068 Uiso 0.61 1 calc R U P B 1
C44B C 0.5674(6) 0.3938(3) 0.8947(5) 0.043(2) Uiso 0.61 1 d . . P B 1
N45B N 0.5204(5) 0.3761(2) 0.8699(4) 0.041(2) Uiso 0.61 1 d . . P B 1
C46B C 0.5079(6) 0.3516(2) 0.9032(5) 0.042(2) Uiso 0.61 1 d . . P B 1
C47B C 0.4543(6) 0.3341(2) 0.8813(6) 0.048(2) Uiso 0.61 1 d . . P B 1
H47B H 0.424575 0.339230 0.843265 0.057 Uiso 0.61 1 calc R U P B 1
C48B C 0.4416(7) 0.3089(3) 0.9128(6) 0.060(3) Uiso 0.61 1 d . . P B 1
H48B H 0.403404 0.297292 0.897129 0.072 Uiso 0.61 1 calc R U P B 1
C49B C 0.4864(9) 0.3012(3) 0.9681(7) 0.065(3) Uiso 0.61 1 d . . P B 1
H49B H 0.477765 0.284226 0.990258 0.077 Uiso 0.61 1 calc R U P B 1
C50B C 0.5420(7) 0.3174(3) 0.9909(7) 0.066(3) Uiso 0.61 1 d . . P B 1
H50B H 0.572994 0.311178 1.027091 0.079 Uiso 0.61 1 calc R U P B 1
C51B C 0.5536(7) 0.3433(3) 0.9613(7) 0.062(3) Uiso 0.61 1 d . . P B 1
C52B C 0.6067(8) 0.3628(3) 0.9804(8) 0.073(4) Uiso 0.61 1 d . . P B 1
H52B H 0.640229 0.357921 1.015830 0.087 Uiso 0.61 1 calc R U P B 1
C53B C 0.6129(7) 0.3869(3) 0.9533(7) 0.066(3) Uiso 0.61 1 d . . P B 1
H53B H 0.646799 0.399976 0.971445 0.079 Uiso 0.61 1 calc R U P B 1
N28E N 0.5541(8) 0.4109(3) 0.8087(8) 0.041(4) Uiso 0.39 1 d . . P B 2
C29E C 0.5633(11) 0.4359(4) 0.7756(11) 0.054(5) Uiso 0.39 1 d . . P B 2
C30E C 0.5960(11) 0.4587(4) 0.8047(11) 0.057(4) Uiso 0.39 1 d . . P B 2
H30E H 0.601023 0.475270 0.779801 0.068 Uiso 0.39 1 calc R U P B 2
C31E C 0.6201(14) 0.4574(7) 0.8662(14) 0.077(6) Uiso 0.39 1 d . . P B 2
H31E H 0.642006 0.473182 0.887212 0.092 Uiso 0.39 1 calc R U P B 2
C32E C 0.6133(11) 0.4308(5) 0.9044(11) 0.061(5) Uiso 0.39 1 d . . P B 2
H32E H 0.633067 0.429567 0.949126 0.073 Uiso 0.39 1 calc R U P B 2
C33E C 0.5780(10) 0.4077(5) 0.8746(10) 0.052(4) Uiso 0.39 1 d . . P B 2
N35E N 0.5229(6) 0.4097(2) 0.6780(4) 0.049(6) Uiso 0.39 1 d G . P B 2
C34E C 0.5326(7) 0.4358(2) 0.7075(5) 0.049(4) Uiso 0.39 1 d G . P B 2
C43E C 0.5090(8) 0.4596(2) 0.6733(6) 0.088(8) Uiso 0.39 1 d G . P B 2
H43E H 0.515684 0.477357 0.693439 0.106 Uiso 0.39 1 calc R U P B 2
C42E C 0.4758(8) 0.45732(17) 0.6096(6) 0.075(6) Uiso 0.39 1 d G . P B 2
H42E H 0.459652 0.473574 0.586236 0.089 Uiso 0.39 1 calc R U P B 2
C41E C 0.4660(5) 0.43128(18) 0.5801(5) 0.086(8) Uiso 0.39 1 d G . P B 2
C36E C 0.4896(4) 0.40749(17) 0.6143(4) 0.051(6) Uiso 0.39 1 d G . P B 2
C37E C 0.4799(7) 0.38146(18) 0.5848(5) 0.044(6) Uiso 0.39 1 d G . P B 2
H37E H 0.496021 0.365198 0.608159 0.053 Uiso 0.39 1 calc R U P B 2
C38E C 0.4466(7) 0.3792(2) 0.5211(5) 0.056(5) Uiso 0.39 1 d G . P B 2
H38E H 0.439989 0.361413 0.500955 0.067 Uiso 0.39 1 calc R U P B 2
C39E C 0.4231(7) 0.4030(3) 0.4869(5) 0.056(4) Uiso 0.39 1 d G . P B 2
H39E H 0.400307 0.401459 0.443404 0.067 Uiso 0.39 1 calc R U P B 2
C40E C 0.4328(7) 0.4290(3) 0.5164(5) 0.105(9) Uiso 0.39 1 d G . P B 2
H40E H 0.416655 0.445289 0.493056 0.126 Uiso 0.39 1 calc R U P B 2
N45E N 0.5100(5) 0.36714(19) 0.8710(5) 0.044(4) Uiso 0.39 1 d G . P B 2
C44E C 0.5678(6) 0.3816(2) 0.9002(6) 0.048(4) Uiso 0.39 1 d G . P B 2
C53E C 0.6080(6) 0.3701(3) 0.9539(6) 0.091(8) Uiso 0.39 1 d G . P B 2
H53E H 0.647522 0.379941 0.973821 0.109 Uiso 0.39 1 calc R U P B 2
C52E C 0.5904(6) 0.3441(3) 0.9783(5) 0.082(7) Uiso 0.39 1 d G . P B 2
H52E H 0.617860 0.336182 1.014973 0.099 Uiso 0.39 1 calc R U P B 2
C51E C 0.5326(5) 0.32961(19) 0.9491(4) 0.067(5) Uiso 0.39 1 d G . P B 2
C46E C 0.4924(4) 0.34115(17) 0.8955(4) 0.051(4) Uiso 0.39 1 d G . P B 2
C47E C 0.4346(5) 0.3267(2) 0.8663(5) 0.055(5) Uiso 0.39 1 d G . P B 2
H47E H 0.407079 0.334583 0.829603 0.065 Uiso 0.39 1 calc R U P B 2
C48E C 0.4169(6) 0.3007(2) 0.8907(6) 0.066(5) Uiso 0.39 1 d G . P B 2
H48E H 0.377414 0.290823 0.870754 0.079 Uiso 0.39 1 calc R U P B 2
C49E C 0.4571(7) 0.2892(2) 0.9444(6) 0.087(7) Uiso 0.39 1 d G . P B 2
H49E H 0.445083 0.271398 0.961061 0.104 Uiso 0.39 1 calc R U P B 2
C50E C 0.5149(7) 0.3036(2) 0.9736(5) 0.057(5) Uiso 0.39 1 d G . P B 2
H50E H 0.542417 0.295732 1.010218 0.068 Uiso 0.39 1 calc R U P B 2
Fe1C Fe 0.00819(5) 0.62464(2) 0.77707(5) 0.0380(2) Uani 1 1 d . . . . .
N2C N 0.0588(3) 0.59440(10) 0.8380(3) 0.0422(11) Uani 1 1 d . . . . .
C3C C 0.0721(3) 0.56933(12) 0.8125(3) 0.0435(13) Uani 1 1 d . . . . .
C4C C 0.1082(4) 0.54916(15) 0.8508(4) 0.0591(19) Uani 1 1 d . . . . .
H4C H 0.118299 0.531546 0.832071 0.071 Uiso 1 1 calc R U . . .
C5C C 0.1293(5) 0.55500(17) 0.9160(4) 0.069(2) Uani 1 1 d . . . . .
H5C H 0.153480 0.541355 0.943211 0.083 Uiso 1 1 calc R U . . .
C6C C 0.1148(5) 0.58110(17) 0.9421(4) 0.063(2) Uani 1 1 d . . . . .
H6C H 0.129264 0.585533 0.987064 0.076 Uiso 1 1 calc R U . . .
C7C C 0.0790(4) 0.60048(14) 0.9013(3) 0.0479(15) Uani 1 1 d . . . . .
C8C C 0.0457(3) 0.56623(12) 0.7411(3) 0.0428(13) Uani 1 1 d . . . . .
N9C N 0.0335(3) 0.58965(10) 0.7079(2) 0.0397(11) Uani 1 1 d . . . . .
C10C C 0.0081(3) 0.58825(12) 0.6428(3) 0.0386(12) Uani 1 1 d . . . . .
C11C C 0.0016(3) 0.61300(13) 0.6046(3) 0.0429(13) Uani 1 1 d . . . . .
H11C H 0.018010 0.630168 0.623405 0.051 Uiso 1 1 calc R U . . .
C12C C -0.0284(4) 0.61222(15) 0.5407(3) 0.0517(16) Uani 1 1 d . . . . .
H12C H -0.031428 0.628769 0.514712 0.062 Uiso 1 1 calc R U . . .
C13C C -0.0548(4) 0.58689(17) 0.5132(4) 0.0581(18) Uani 1 1 d . . . . .
H13C H -0.079101 0.586837 0.470188 0.070 Uiso 1 1 calc R U . . .
C14C C -0.0459(4) 0.56295(17) 0.5470(4) 0.065(2) Uani 1 1 d . . . . .
H14C H -0.061280 0.545954 0.526530 0.078 Uiso 1 1 calc R U . . .
C15C C -0.0139(4) 0.56270(14) 0.6125(4) 0.0536(16) Uani 1 1 d . . . . .
C16C C -0.0008(5) 0.53817(15) 0.6513(4) 0.068(2) Uani 1 1 d . . . . .
H16C H -0.014832 0.520570 0.633318 0.081 Uiso 1 1 calc R U . . .
C17C C 0.0314(4) 0.53960(14) 0.7133(4) 0.0548(17) Uani 1 1 d . . . . .
H17C H 0.044003 0.523160 0.737637 0.066 Uiso 1 1 calc R U . . .
C18C C 0.0600(4) 0.62861(14) 0.9226(3) 0.0494(15) Uani 1 1 d . . . . .
N19C N 0.0115(3) 0.64167(10) 0.8832(2) 0.0405(11) Uani 1 1 d . . . . .
C20C C -0.0109(4) 0.66780(13) 0.9016(3) 0.0443(14) Uani 1 1 d . . . . .
C21C C -0.0668(4) 0.68084(14) 0.8649(3) 0.0482(15) Uani 1 1 d . . . . .
H21C H -0.090138 0.671388 0.828043 0.058 Uiso 1 1 calc R U . . .
C22C C -0.0888(4) 0.70719(14) 0.8811(3) 0.0535(16) Uani 1 1 d . . . . .
H22C H -0.126467 0.715917 0.855195 0.064 Uiso 1 1 calc R U . . .
C23C C -0.0553(4) 0.72104(15) 0.9359(4) 0.0582(18) Uani 1 1 d . . . . .
H23C H -0.070248 0.739261 0.946824 0.070 Uiso 1 1 calc R U . . .
C24C C -0.0014(4) 0.70874(15) 0.9739(3) 0.0563(17) Uani 1 1 d . . . . .
H24C H 0.020386 0.718412 1.011102 0.068 Uiso 1 1 calc R U . . .
C25C C 0.0224(4) 0.68158(14) 0.9582(3) 0.0511(16) Uani 1 1 d . . . . .
C26C C 0.0754(4) 0.66739(16) 0.9972(3) 0.0570(17) Uani 1 1 d . . . . .
H26C H 0.098875 0.676227 1.034878 0.068 Uiso 1 1 calc R U . . .
C27C C 0.0928(4) 0.64097(15) 0.9807(3) 0.0561(17) Uani 1 1 d . . . . .
H27C H 0.126743 0.630842 1.008111 0.067 Uiso 1 1 calc R U . . .
N28C N -0.0423(3) 0.65590(10) 0.7193(2) 0.0380(10) Uani 1 1 d . . . . .
C29C C -0.1067(3) 0.65136(13) 0.6888(3) 0.0451(14) Uani 1 1 d . . . . .
C30C C -0.1437(4) 0.67245(14) 0.6545(4) 0.0502(15) Uani 1 1 d . . . . .
H30C H -0.188936 0.669010 0.632450 0.060 Uiso 1 1 calc R U . . .
C31C C -0.1133(4) 0.69849(14) 0.6530(3) 0.0533(16) Uani 1 1 d . . . . .
H31C H -0.138441 0.713320 0.630837 0.064 Uiso 1 1 calc R U . . .
C32C C -0.0469(4) 0.70325(13) 0.6834(3) 0.0459(14) Uani 1 1 d . . . . .
H32C H -0.025542 0.721137 0.682000 0.055 Uiso 1 1 calc R U . . .
C33C C -0.0118(3) 0.68108(12) 0.7162(3) 0.0386(12) Uani 1 1 d . . . . .
C34C C -0.1335(3) 0.62271(13) 0.6978(4) 0.0499(16) Uani 1 1 d . . . . .
N35C N -0.1050(3) 0.60885(11) 0.7504(3) 0.0500(13) Uani 1 1 d . . . . .
C36C C -0.1290(4) 0.58214(14) 0.7618(5) 0.067(2) Uani 1 1 d . . . . .
C37C C -0.1024(4) 0.56812(17) 0.8197(6) 0.079(3) Uani 1 1 d . . . . .
H37C H -0.070895 0.577013 0.851953 0.095 Uiso 1 1 calc R U . . .
C38C C -0.1243(5) 0.54036(19) 0.8281(7) 0.096(4) Uani 1 1 d . . . . .
H38C H -0.106965 0.530324 0.866578 0.116 Uiso 1 1 calc R U . . .
C39C C -0.1714(6) 0.5272(2) 0.7808(10) 0.136(7) Uani 1 1 d . . . . .
H39C H -0.184176 0.508224 0.786664 0.164 Uiso 1 1 calc R U . . .
C40C C -0.1971(5) 0.54088(19) 0.7293(8) 0.108(5) Uani 1 1 d . . . . .
H40C H -0.229831 0.531762 0.698607 0.130 Uiso 1 1 calc R U . . .
C41C C -0.1787(4) 0.56872(16) 0.7165(6) 0.081(3) Uani 1 1 d . . . . .
C42C C -0.2060(5) 0.58446(18) 0.6599(6) 0.089(3) Uani 1 1 d . . . . .
H42C H -0.239068 0.576168 0.628176 0.107 Uiso 1 1 calc R U . . .
C43C C -0.1849(4) 0.61111(16) 0.6514(5) 0.069(2) Uani 1 1 d . . . . .
H43C H -0.204269 0.621820 0.614750 0.083 Uiso 1 1 calc R U . . .
C44C C 0.0607(3) 0.68247(12) 0.7476(3) 0.0422(13) Uani 1 1 d . . . . .
N45C N 0.0912(3) 0.65794(10) 0.7651(2) 0.0400(11) Uani 1 1 d . . . . .
C46C C 0.1607(3) 0.65822(12) 0.7902(3) 0.0392(12) Uani 1 1 d . . . . .
C47C C 0.1962(4) 0.63247(14) 0.8032(3) 0.0474(14) Uani 1 1 d . . . . .
H47C H 0.171825 0.615407 0.794423 0.057 Uiso 1 1 calc R U . . .
C48C C 0.2652(4) 0.63227(14) 0.8282(3) 0.0522(16) Uani 1 1 d . . . . .
H48C H 0.287778 0.614987 0.838693 0.063 Uiso 1 1 calc R U . . .
C49C C 0.3034(4) 0.65710(16) 0.8387(4) 0.0605(19) Uani 1 1 d . . . . .
H49C H 0.351907 0.656533 0.854604 0.073 Uiso 1 1 calc R U . . .
C50C C 0.2711(5) 0.68182(17) 0.8263(4) 0.069(2) Uani 1 1 d . . . . .
H50C H 0.297237 0.698556 0.833878 0.083 Uiso 1 1 calc R U . . .
C51C C 0.1988(4) 0.68332(14) 0.8020(3) 0.0535(17) Uani 1 1 d . . . . .
C52C C 0.1632(4) 0.70826(14) 0.7875(4) 0.064(2) Uani 1 1 d . . . . .
H52C H 0.186441 0.725483 0.797095 0.077 Uiso 1 1 calc R U . . .
C53C C 0.0956(4) 0.70817(13) 0.7596(4) 0.0549(18) Uani 1 1 d . . . . .
H53C H 0.072062 0.725191 0.748342 0.066 Uiso 1 1 calc R U . . .
Fe1D Fe 0.25451(4) 0.62863(2) 0.50256(4) 0.03081(17) Uani 1 1 d . . . . .
N2D N 0.3385(3) 0.63304(13) 0.5769(2) 0.0477(13) Uani 1 1 d . . . . .
C3D C 0.3384(4) 0.65508(17) 0.6193(3) 0.0565(18) Uani 1 1 d . . . . .
C4D C 0.3934(4) 0.6587(2) 0.6687(4) 0.068(2) Uani 1 1 d . . . . .
H4D H 0.394273 0.674437 0.697474 0.081 Uiso 1 1 calc R U . . .
C5D C 0.4448(5) 0.6395(2) 0.6744(4) 0.074(2) Uani 1 1 d . . . . .
H5D H 0.481259 0.641146 0.709094 0.088 Uiso 1 1 calc R U . . .
C6D C 0.4458(4) 0.61735(19) 0.6310(4) 0.063(2) Uani 1 1 d . . . . .
H6D H 0.483784 0.604365 0.634018 0.076 Uiso 1 1 calc R U . . .
C7D C 0.3894(4) 0.61434(17) 0.5820(3) 0.0546(17) Uani 1 1 d . . . . .
C8D C 0.2771(3) 0.67340(17) 0.6105(3) 0.0534(17) Uani 1 1 d . . . . .
N9D N 0.2239(3) 0.66352(11) 0.5695(2) 0.0422(11) Uani 1 1 d . . . . .
C10D C 0.1639(3) 0.67969(13) 0.5613(3) 0.0442(14) Uani 1 1 d . . . . .
C11D C 0.1053(3) 0.66941(13) 0.5235(3) 0.0459(14) Uani 1 1 d . . . . .
H11D H 0.107043 0.651369 0.504253 0.055 Uiso 1 1 calc R U . . .
C12D C 0.0445(4) 0.68528(15) 0.5137(4) 0.0529(16) Uani 1 1 d . . . . .
H12D H 0.004883 0.677976 0.487734 0.063 Uiso 1 1 calc R U . . .
C13D C 0.0403(5) 0.71185(16) 0.5413(4) 0.065(2) Uani 1 1 d . . . . .
H13D H -0.001582 0.722666 0.533681 0.078 Uiso 1 1 calc R U . . .
C14D C 0.0949(5) 0.72176(15) 0.5779(4) 0.064(2) Uani 1 1 d . . . . .
H14D H 0.091646 0.739917 0.596271 0.077 Uiso 1 1 calc R U . . .
C15D C 0.1578(4) 0.70656(16) 0.5911(4) 0.0624(19) Uani 1 1 d . . . . .
C16D C 0.2160(5) 0.7159(2) 0.6310(5) 0.078(3) Uani 1 1 d . . . . .
H16D H 0.215182 0.734103 0.649474 0.093 Uiso 1 1 calc R U . . .
C17D C 0.2727(4) 0.69994(18) 0.6439(4) 0.066(2) Uani 1 1 d . . . . .
H17D H 0.309999 0.705924 0.674694 0.080 Uiso 1 1 calc R U . . .
C18D C 0.3813(3) 0.59175(16) 0.5325(3) 0.0545(17) Uani 1 1 d . . . . .
N19D N 0.3350(3) 0.59623(11) 0.4786(2) 0.0429(11) Uani 1 1 d . . . . .
C20D C 0.3248(4) 0.57682(14) 0.4299(4) 0.0518(16) Uani 1 1 d . . . . .
C21D C 0.2850(3) 0.58271(14) 0.3695(3) 0.0488(15) Uani 1 1 d . . . . .
H21D H 0.266934 0.600991 0.361971 0.059 Uiso 1 1 calc R U . . .
C22D C 0.2718(4) 0.56286(18) 0.3215(4) 0.068(2) Uani 1 1 d . . . . .
H22D H 0.245902 0.567130 0.280511 0.082 Uiso 1 1 calc R U . . .
C23D C 0.2987(5) 0.53509(18) 0.3354(5) 0.085(3) Uani 1 1 d . . . . .
H23D H 0.285809 0.520261 0.305640 0.102 Uiso 1 1 calc R U . . .
C24D C 0.3434(5) 0.52999(19) 0.3922(5) 0.080(3) Uani 1 1 d . . . . .
H24D H 0.364386 0.512123 0.398311 0.096 Uiso 1 1 calc R U . . .
C25D C 0.3577(5) 0.55027(16) 0.4396(5) 0.067(2) Uani 1 1 d . . . . .
C26D C 0.4029(5) 0.54655(18) 0.4992(5) 0.078(3) Uani 1 1 d . . . . .
H26D H 0.423553 0.528777 0.508161 0.093 Uiso 1 1 calc R U . . .
C27D C 0.4170(4) 0.56714(17) 0.5425(4) 0.066(2) Uani 1 1 d . . . . .
H27D H 0.450918 0.564824 0.579293 0.079 Uiso 1 1 calc R U . . .
N28D N 0.1724(2) 0.62251(9) 0.4282(2) 0.0312(9) Uani 1 1 d . . . . .
C29D C 0.1621(3) 0.64073(12) 0.3787(3) 0.0348(11) Uani 1 1 d . . . . .
C30D C 0.1069(3) 0.63817(14) 0.3298(3) 0.0460(14) Uani 1 1 d . . . . .
H30D H 0.100245 0.651363 0.294679 0.055 Uiso 1 1 calc R U . . .
C31D C 0.0621(3) 0.61560(16) 0.3343(3) 0.0536(17) Uani 1 1 d . . . . .
H31D H 0.022917 0.613502 0.302513 0.064 Uiso 1 1 calc R U . . .
C32D C 0.0734(3) 0.59612(14) 0.3842(3) 0.0460(14) Uani 1 1 d . . . . .
H32D H 0.043394 0.580315 0.386049 0.055 Uiso 1 1 calc R U . . .
C33D C 0.1292(3) 0.59993(12) 0.4316(3) 0.0342(11) Uani 1 1 d . . . . .
C34D C 0.2161(3) 0.66349(11) 0.3794(3) 0.0344(11) Uani 1 1 d . . . . .
N35D N 0.2726(2) 0.66030(9) 0.4228(2) 0.0341(10) Uani 1 1 d . . . . .
C36D C 0.3252(3) 0.67994(13) 0.4229(3) 0.0400(13) Uani 1 1 d . . . . .
C37D C 0.3890(3) 0.67593(14) 0.4635(3) 0.0465(14) Uani 1 1 d . . . . .
H37D H 0.395274 0.659624 0.490049 0.056 Uiso 1 1 calc R U . . .
C38D C 0.4410(4) 0.69551(16) 0.4642(4) 0.0574(18) Uani 1 1 d . . . . .
H38D H 0.483353 0.692738 0.491743 0.069 Uiso 1 1 calc R U . . .
C39D C 0.4335(4) 0.71982(17) 0.4250(4) 0.0625(19) Uani 1 1 d . . . . .
H39D H 0.469958 0.733486 0.427279 0.075 Uiso 1 1 calc R U . . .
C40D C 0.3748(4) 0.72364(15) 0.3845(4) 0.0610(19) Uani 1 1 d . . . . .
H40D H 0.370747 0.739851 0.357361 0.073 Uiso 1 1 calc R U . . .
C41D C 0.3189(4) 0.70395(13) 0.3814(3) 0.0469(14) Uani 1 1 d . . . . .
C42D C 0.2574(4) 0.70683(14) 0.3392(3) 0.0507(16) Uani 1 1 d . . . . .
H42D H 0.250990 0.722884 0.311781 0.061 Uiso 1 1 calc R U . . .
C43D C 0.2065(3) 0.68660(13) 0.3373(3) 0.0444(14) Uani 1 1 d . . . . .
H43D H 0.165135 0.688215 0.307935 0.053 Uiso 1 1 calc R U . . .
C44D C 0.1461(3) 0.58143(13) 0.4895(3) 0.0381(12) Uani 1 1 d . . . . .
N45D N 0.1878(2) 0.59268(10) 0.5388(2) 0.0351(10) Uani 1 1 d . . . . .
C46D C 0.2021(3) 0.57742(12) 0.5957(3) 0.0373(12) Uani 1 1 d . . . . .
C47D C 0.2381(3) 0.58964(13) 0.6519(3) 0.0420(13) Uani 1 1 d . . . . .
H47D H 0.251880 0.608644 0.650594 0.050 Uiso 1 1 calc R U . . .
C48D C 0.2532(4) 0.57439(15) 0.7083(3) 0.0497(15) Uani 1 1 d . . . . .
H48D H 0.279451 0.582714 0.745154 0.060 Uiso 1 1 calc R U . . .
C49D C 0.2310(4) 0.54683(16) 0.7132(3) 0.0549(17) Uani 1 1 d . . . . .
H49D H 0.242157 0.536615 0.753019 0.066 Uiso 1 1 calc R U . . .
C50D C 0.1934(4) 0.53452(17) 0.6612(4) 0.065(2) Uani 1 1 d . . . . .
H50D H 0.177227 0.515905 0.665139 0.078 Uiso 1 1 calc R U . . .
C51D C 0.1782(4) 0.54959(15) 0.6005(3) 0.0526(17) Uani 1 1 d . . . . .
C52D C 0.1366(4) 0.53865(16) 0.5459(4) 0.064(2) Uani 1 1 d . . . . .
H52D H 0.119674 0.520046 0.547676 0.077 Uiso 1 1 calc R U . . .
C53D C 0.1202(4) 0.55433(14) 0.4909(3) 0.0511(16) Uani 1 1 d . . . . .
H53D H 0.091719 0.546993 0.454162 0.061 Uiso 1 1 calc R U . . .
B54 B 0.0870(4) 0.71517(13) 0.1875(3) 0.0432(16) Uani 1 1 d . . . C 2
F55 F 0.14578(19) 0.72885(7) 0.21676(17) 0.0446(8) Uani 1 1 d . . . C 2
F56 F 0.0278(2) 0.73264(8) 0.1888(2) 0.0568(10) Uani 1 1 d . . . C 2
F57 F 0.0969(2) 0.70839(9) 0.12224(19) 0.0629(11) Uani 1 1 d . . . C 2
F58 F 0.0743(2) 0.69099(7) 0.2239(2) 0.0586(11) Uani 1 1 d . . . C 2
B59 B 0.1841(4) 0.54830(16) 0.1148(4) 0.067(2) Uani 1 1 d D . . . .
F60A F 0.1609(7) 0.5649(3) 0.1667(6) 0.059(3) Uiso 0.34 1 d D . P D 1
F61A F 0.2331(6) 0.5283(3) 0.1468(7) 0.065(3) Uiso 0.34 1 d D . P D 1
F62A F 0.1358(9) 0.5347(4) 0.0772(9) 0.100(6) Uiso 0.34 1 d D . P D 1
F63A F 0.2280(7) 0.5657(3) 0.0778(6) 0.060(4) Uiso 0.34 1 d D . P D 1
F60B F 0.1379(8) 0.5701(3) 0.1160(9) 0.102(5) Uiso 0.33 1 d D . P D 2
F61B F 0.2170(8) 0.5413(3) 0.1729(6) 0.077(4) Uiso 0.33 1 d D . P D 2
F62B F 0.1363(7) 0.5241(3) 0.0988(7) 0.072(4) Uiso 0.33 1 d D . P D 2
F63B F 0.2235(8) 0.5498(4) 0.0612(7) 0.086(5) Uiso 0.33 1 d D . P D 2
F60C F 0.1142(6) 0.5458(3) 0.0881(8) 0.081(4) Uiso 0.33 1 d D . P D 3
F61C F 0.2103(9) 0.5729(3) 0.0807(7) 0.071(5) Uiso 0.33 1 d D . P D 3
F62C F 0.2269(10) 0.5269(3) 0.1060(12) 0.132(8) Uiso 0.33 1 d D . P D 3
F63C F 0.1830(8) 0.5554(3) 0.1811(5) 0.063(3) Uiso 0.33 1 d D . P D 3
B64 B 0.4099(4) 0.46198(14) 0.3528(4) 0.0395(14) Uani 1 1 d . . . . .
F65 F 0.4560(2) 0.47708(8) 0.3948(2) 0.0658(11) Uani 1 1 d . . . . .
F66 F 0.3458(2) 0.45831(9) 0.3809(2) 0.0680(12) Uani 1 1 d . . . . .
F67 F 0.3991(2) 0.47544(8) 0.2918(2) 0.0622(10) Uani 1 1 d . . . . .
F68 F 0.4400(2) 0.43579(8) 0.3434(2) 0.0577(10) Uani 1 1 d . . . . .
F70 F 0.1934(4) 0.35199(17) 0.5117(4) 0.139(3) Uani 1 1 d D . . . .
B69A B 0.1508(6) 0.3319(3) 0.5435(6) 0.056(4) Uiso 0.7 1 d D . P E 1
F71A F 0.1912(5) 0.3168(2) 0.5927(5) 0.092(4) Uiso 0.7 1 d D . P E 1
F72A F 0.0958(4) 0.34511(16) 0.5777(3) 0.0663(18) Uiso 0.7 1 d D . P E 1
F73A F 0.1215(4) 0.31177(18) 0.5025(4) 0.089(2) Uiso 0.7 1 d D . P E 1
B69B B 0.1486(10) 0.3377(4) 0.5470(9) 0.060(12) Uiso 0.3 1 d D . P E 2
F71B F 0.1968(8) 0.3234(3) 0.5887(7) 0.047(4) Uiso 0.3 1 d D . P E 2
F72B F 0.1075(8) 0.3560(4) 0.5783(8) 0.077(5) Uiso 0.3 1 d D . P E 2
F73B F 0.1184(7) 0.3243(3) 0.4920(6) 0.059(4) Uiso 0.3 1 d D . P E 2
B74A B 0.2502(8) 0.2485(3) 0.3117(7) 0.109(7) Uiso 0.67 1 d D . P . .
F75A F 0.2335(12) 0.2415(4) 0.3735(8) 0.118(8) Uiso 0.34 1 d D . P F 1
F76A F 0.2600(9) 0.2772(2) 0.3050(9) 0.065(5) Uiso 0.34 1 d D . P F 1
F77A F 0.1954(11) 0.2412(5) 0.2638(10) 0.128(8) Uiso 0.34 1 d D . P F 1
F78A F 0.3118(9) 0.2354(4) 0.2934(12) 0.101(7) Uiso 0.34 1 d D . P F 1
F76B F 0.273(2) 0.2757(4) 0.315(2) 0.29(3) Uiso 0.33 1 d D . P F 2
F75B F 0.2036(11) 0.2435(4) 0.3614(10) 0.085(5) Uiso 0.33 1 d D . P F 2
F77B F 0.2219(19) 0.2417(10) 0.2497(10) 0.31(3) Uiso 0.33 1 d D . P F 2
F78B F 0.3067(10) 0.2306(4) 0.3328(12) 0.125(8) Uiso 0.33 1 d D . P F 2
B74C B 0.2414(10) 0.2533(4) 0.2923(10) 0.062(7) Uiso 0.33 1 d D . P G 3
F75C F 0.2912(10) 0.2346(4) 0.2731(10) 0.098(6) Uiso 0.33 1 d D . P G 3
F76C F 0.1918(9) 0.2397(4) 0.3300(10) 0.110(7) Uiso 0.33 1 d D . P G 3
F77C F 0.2026(9) 0.2614(4) 0.2344(8) 0.105(6) Uiso 0.33 1 d D . P G 3
F78C F 0.2702(9) 0.2763(3) 0.3249(9) 0.066(5) Uiso 0.33 1 d D . P G 3
B79 B 0.3144(4) 0.53499(18) 0.8948(4) 0.0500(18) Uani 1 1 d . . . . .
F80 F 0.3142(3) 0.53861(13) 0.9608(2) 0.0897(16) Uani 1 1 d . . . . .
F81 F 0.3196(3) 0.55930(10) 0.8607(3) 0.0895(17) Uani 1 1 d . . . . .
F82 F 0.2552(2) 0.52002(9) 0.86994(19) 0.0565(10) Uani 1 1 d . . . . .
F83 F 0.3751(2) 0.51884(11) 0.8843(3) 0.0888(16) Uani 1 1 d . . . . .
B84 B 0.4539(5) 0.71298(16) 0.8118(4) 0.058(2) Uani 1 1 d . . . . .
F85 F 0.4792(3) 0.68734(9) 0.7905(2) 0.0790(14) Uani 1 1 d . . . . .
F86 F 0.5109(3) 0.73052(10) 0.8247(2) 0.0749(13) Uani 1 1 d . . . . .
F87 F 0.4213(3) 0.70912(10) 0.8708(2) 0.0689(12) Uani 1 1 d . . . . .
F88 F 0.4074(3) 0.72405(9) 0.7639(2) 0.0700(12) Uani 1 1 d . . . . .
B89 B 0.0799(4) 0.46282(14) 0.6329(3) 0.0403(14) Uani 1 1 d . . . . .
F90 F 0.0144(2) 0.47169(9) 0.6055(2) 0.0700(13) Uani 1 1 d . . . . .
F91 F 0.0990(2) 0.47708(8) 0.69116(19) 0.0518(9) Uani 1 1 d . . . . .
F92 F 0.0756(2) 0.43462(7) 0.64529(19) 0.0541(9) Uani 1 1 d . . . . .
F93 F 0.1303(2) 0.46716(11) 0.5873(2) 0.0715(13) Uani 1 1 d . . . . .
C94 C 0.000000 0.500000 0.000000 0.080(4) Uani 1 2 d S . P . .
H94A H -0.037847 0.497752 -0.035457 0.120 Uiso 0.5 1 calc R U P . .
H94B H 0.036180 0.512690 -0.015143 0.120 Uiso 0.5 1 calc R U P . .
H94C H -0.019856 0.507721 0.039850 0.120 Uiso 0.5 1 calc R U P . .
C95 C 0.0333(9) 0.4719(4) 0.0166(8) 0.066(4) Uani 0.5 1 d . . P . .
N96 N 0.0581(10) 0.4506(3) 0.0311(8) 0.087(5) Uani 0.5 1 d . . P . .
C97A C 0.0429(9) 0.5393(3) 0.2342(8) 0.094(5) Uiso 0.7 1 d D . P H 1
H97A H 0.074374 0.551418 0.210386 0.141 Uiso 0.7 1 calc R U P I 1
H97B H 0.070997 0.524929 0.258434 0.141 Uiso 0.7 1 calc R U P J 1
H97C H 0.017550 0.550414 0.265811 0.141 Uiso 0.7 1 calc R U P K 1
C98A C -0.0091(7) 0.5258(3) 0.1854(7) 0.063(3) Uiso 0.7 1 d D . P H 1
N99A N -0.0512(7) 0.5164(3) 0.1486(7) 0.078(4) Uiso 0.7 1 d D . P H 1
C97B C 0.0623(17) 0.5328(7) 0.2559(15) 0.077(8) Uiso 0.3 1 d D . P L 2
H97D H 0.039269 0.532771 0.298188 0.116 Uiso 0.3 1 calc R U P M 2
H97E H 0.080755 0.551449 0.247619 0.116 Uiso 0.3 1 calc R U P N 2
H97F H 0.101355 0.519356 0.258402 0.116 Uiso 0.3 1 calc R U P O 2
C98B C 0.0106(12) 0.5251(5) 0.2016(11) 0.043(5) Uiso 0.3 1 d D . P L 2
N99B N -0.0312(12) 0.5176(5) 0.1609(11) 0.050(5) Uiso 0.3 1 d D . P L 2
C100 C -0.0396(7) 0.7125(3) 0.3298(7) 0.092(4) Uiso 0.8 1 d . . P . .
H10A H -0.064363 0.725700 0.299061 0.138 Uiso 0.8 1 calc R U P . .
H10B H -0.068840 0.708746 0.367248 0.138 Uiso 0.8 1 calc R U P . .
H10C H -0.030996 0.695126 0.306259 0.138 Uiso 0.8 1 calc R U P . .
C101 C 0.0306(7) 0.7250(3) 0.3561(6) 0.078(3) Uiso 0.8 1 d . . P . .
N102 N 0.0834(6) 0.7349(2) 0.3752(5) 0.088(3) Uiso 0.8 1 d . . P . .
C103 C 0.4393(8) 0.2763(3) 0.3302(7) 0.099(4) Uiso 0.8 1 d . . P . .
H10D H 0.393846 0.267000 0.335461 0.149 Uiso 0.8 1 calc R U P . .
H10E H 0.478020 0.264484 0.348873 0.149 Uiso 0.8 1 calc R U P . .
H10F H 0.445013 0.279466 0.282649 0.149 Uiso 0.8 1 calc R U P . .
C104 C 0.4407(6) 0.3024(2) 0.3645(5) 0.066(2) Uiso 0.8 1 d . . P . .
N105 N 0.4369(5) 0.3229(2) 0.3900(5) 0.074(2) Uiso 0.8 1 d . . P . .
C106 C 0.2917(7) 0.2953(3) 0.4711(7) 0.087(3) Uiso 0.8 1 d . . P . .
H10G H 0.271601 0.288805 0.427537 0.131 Uiso 0.8 1 calc R U P . .
H10H H 0.304514 0.315033 0.467920 0.131 Uiso 0.8 1 calc R U P . .
H10I H 0.256583 0.293054 0.504325 0.131 Uiso 0.8 1 calc R U P . .
C107 C 0.3548(6) 0.2791(2) 0.4910(5) 0.068(3) Uiso 0.8 1 d . . P . .
N108 N 0.3998(5) 0.2669(2) 0.5065(5) 0.077(2) Uiso 0.8 1 d . . P . .
C109 C 0.4233(7) 0.5322(3) 0.7307(7) 0.075(3) Uiso 0.67 1 d . . P P 1
H10J H 0.399802 0.522615 0.766167 0.113 Uiso 0.67 1 calc R U P Q 1
H10K H 0.469918 0.523825 0.725959 0.113 Uiso 0.67 1 calc R U P R 1
H10L H 0.394303 0.530397 0.688499 0.113 Uiso 0.67 1 calc R U P S 1
C110 C 0.4313(9) 0.5597(4) 0.7465(9) 0.093(4) Uiso 0.67 1 d . . P P 1
N111 N 0.4369(8) 0.5841(3) 0.7610(7) 0.099(4) Uiso 0.67 1 d . . P P 1
C12E C 0.317(2) 0.5030(10) 0.5840(18) 0.112(14) Uiso 0.34 1 d D . P T 1
H12E H 0.286126 0.507915 0.619298 0.168 Uiso 0.34 1 calc R U P U 1
H12F H 0.342696 0.519620 0.570601 0.168 Uiso 0.34 1 calc R U P V 1
H12G H 0.351298 0.488841 0.600660 0.168 Uiso 0.34 1 calc R U P W 1
C13E C 0.2741(12) 0.4919(5) 0.5259(11) 0.059(5) Uiso 0.34 1 d D . P T 1
N14E N 0.2365(14) 0.4836(6) 0.4834(12) 0.084(7) Uiso 0.34 1 d D . P T 1
C12F C 0.249(4) 0.4723(16) 0.491(3) 0.26(5) Uiso 0.33 1 d D . P X 2
H12H H 0.286725 0.463963 0.466845 0.396 Uiso 0.33 1 calc R U P Y 2
H12I H 0.221063 0.457485 0.510596 0.396 Uiso 0.33 1 calc R U P Z 2
H12J H 0.269978 0.484133 0.527214 0.396 Uiso 0.33 1 calc R U P A 2
C13F C 0.2019(16) 0.4895(6) 0.4448(15) 0.081(8) Uiso 0.33 1 d D . P X 2
N14F N 0.1612(15) 0.4964(6) 0.4022(14) 0.102(8) Uiso 0.33 1 d D . P X 2
C12G C 0.3120(19) 0.4965(8) 0.5652(18) 0.088(10) Uiso 0.33 1 d D . P B 3
H12K H 0.312418 0.476250 0.570805 0.132 Uiso 0.33 1 calc R U P C 3
H12L H 0.329073 0.501290 0.521672 0.132 Uiso 0.33 1 calc R U P D 3
H12M H 0.263616 0.503516 0.567826 0.132 Uiso 0.33 1 calc R U P E 3
C13G C 0.3598(16) 0.5097(6) 0.6197(14) 0.084(8) Uiso 0.33 1 d D . P B 3
N14G N 0.386(2) 0.5200(8) 0.6674(16) 0.132(12) Uiso 0.33 1 d D . P B 3
C15E C 0.2002(18) 0.7675(8) 0.4636(17) 0.082(10) Uiso 0.25 1 d D . P F 1
H15A H 0.174810 0.778260 0.427934 0.124 Uiso 0.25 1 calc R U P G 1
H15B H 0.223818 0.751611 0.444252 0.124 Uiso 0.25 1 calc R U P H 1
H15C H 0.166449 0.760860 0.494901 0.124 Uiso 0.25 1 calc R U P I 1
C16E C 0.255(2) 0.7858(7) 0.500(2) 0.126(19) Uiso 0.25 1 d D . P F 1
H16E H 0.287988 0.792851 0.468052 0.151 Uiso 0.25 1 calc R U P J 1
H16F H 0.230607 0.802102 0.518711 0.151 Uiso 0.25 1 calc R U P K 1
O17E O 0.2932(16) 0.7715(8) 0.5524(16) 0.127(16) Uiso 0.25 1 d D . P F 1
C18E C 0.348(2) 0.7552(11) 0.5303(16) 0.093(18) Uiso 0.25 1 d D . P F 1
H18A H 0.375696 0.766182 0.499167 0.112 Uiso 0.25 1 calc R U P L 1
H18B H 0.328419 0.738749 0.505926 0.112 Uiso 0.25 1 calc R U P M 1
C19E C 0.3979(16) 0.7455(7) 0.5895(17) 0.042(8) Uiso 0.25 1 d D . P F 1
H19A H 0.422653 0.761680 0.609920 0.063 Uiso 0.25 1 calc R U P N 1
H19B H 0.432659 0.732347 0.573908 0.063 Uiso 0.25 1 calc R U P O 1
H19C H 0.370006 0.736432 0.622665 0.063 Uiso 0.25 1 calc R U P P 1
C15F C 0.241(3) 0.7945(9) 0.476(2) 0.122(18) Uiso 0.25 1 d D . P Q 2
H15D H 0.200698 0.797786 0.443270 0.183 Uiso 0.25 1 calc R U P R 2
H15E H 0.245564 0.810253 0.506898 0.183 Uiso 0.25 1 calc R U P S 2
H15F H 0.284401 0.792590 0.452539 0.183 Uiso 0.25 1 calc R U P T 2
C16F C 0.2284(14) 0.7685(6) 0.5137(16) 0.064(8) Uiso 0.25 1 d D . P Q 2
H16G H 0.183762 0.770371 0.536432 0.077 Uiso 0.25 1 calc R U P U 2
H16H H 0.222603 0.752706 0.482068 0.077 Uiso 0.25 1 calc R U P V 2
O17F O 0.2851(10) 0.7625(5) 0.5622(10) 0.049(5) Uiso 0.25 1 d D . P Q 2
C18F C 0.3379(16) 0.7486(9) 0.540(2) 0.069(11) Uiso 0.25 1 d D . P Q 2
H18C H 0.346388 0.756010 0.494997 0.082 Uiso 0.25 1 calc R U P W 2
H18D H 0.322671 0.728964 0.533639 0.082 Uiso 0.25 1 calc R U P X 2
C19F C 0.4080(14) 0.7486(12) 0.581(3) 0.09(2) Uiso 0.25 1 d D . P Q 2
H19D H 0.421107 0.767819 0.593058 0.139 Uiso 0.25 1 calc R U P Y 2
H19E H 0.444742 0.740433 0.554965 0.139 Uiso 0.25 1 calc R U P Z 2
H19F H 0.403599 0.737670 0.621661 0.139 Uiso 0.25 1 calc R U P A 2
O120 O 0.2171(4) 0.23855(16) 0.1172(5) 0.086(3) Uani 0.75 1 d . . P . .
O121 O 0.739180 0.402850 1.016810 0.083 Uiso 0.25 1 d . . P . .


_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
Fe1A N2A 2.073(6) . ?
Fe1A N9A 2.234(5) . ?
Fe1A N19A 2.319(6) . ?
Fe1A N28A 2.102(6) . ?
Fe1A N35A 2.315(5) . ?
Fe1A N45A 2.221(5) . ?
N2A C3A 1.287(9) . ?
N2A C7A 1.389(9) . ?
C3A C4A 1.419(11) . ?
C3A C8A 1.468(11) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.409(13) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.370(12) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.385(10) . ?
C7A C18A 1.462(11) . ?
C8A N9A 1.404(9) . ?
C8A C17A 1.365(10) . ?
N9A C10A 1.337(9) . ?
C10A C11A 1.368(11) . ?
C10A C15A 1.458(10) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.415(10) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.378(13) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.444(14) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.371(12) . ?
C15A C16A 1.396(13) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.355(12) . ?
C17A H17A 0.9500 . ?
C18A N19A 1.310(9) . ?
C18A C27A 1.437(10) . ?
N19A C20A 1.405(9) . ?
C20A C21A 1.364(11) . ?
C20A C25A 1.448(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.363(11) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.420(12) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.385(13) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.399(12) . ?
C25A C26A 1.362(12) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.383(13) . ?
C27A H27A 0.9500 . ?
N28A C29A 1.336(10) . ?
N28A C33A 1.337(9) . ?
C29A C30A 1.406(11) . ?
C29A C34A 1.491(12) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.399(16) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.346(15) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.383(11) . ?
C33A C44A 1.475(13) . ?
C34A N35A 1.340(8) . ?
C34A C43A 1.408(11) . ?
N35A C36A 1.363(8) . ?
C36A C37A 1.411(9) . ?
C36A C41A 1.429(9) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.357(9) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.401(11) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.322(13) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.411(13) . ?
C41A C42A 1.418(14) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.345(14) . ?
C43A H43A 0.9500 . ?
C44A N45A 1.326(10) . ?
C44A C53A 1.422(11) . ?
N45A C46A 1.367(10) . ?
C46A C47A 1.400(13) . ?
C46A C51A 1.435(10) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.343(12) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.390(17) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.317(19) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.410(17) . ?
C51A C52A 1.414(17) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.324(18) . ?
C53A H53A 0.9500 . ?
Fe1B N2B 2.100(5) . ?
Fe1B N9B 2.271(5) . ?
Fe1B N19B 2.299(5) . ?
Fe1B N28B 2.148(9) . ?
Fe1B N35B 2.287(9) . ?
Fe1B N45B 2.252(9) . ?
Fe1B N28E 2.049(15) . ?
Fe1B N35E 2.235(10) . ?
Fe1B N45E 2.335(8) . ?
N2B C3B 1.353(8) . ?
N2B C7B 1.333(8) . ?
C3B C4B 1.388(9) . ?
C3B C8B 1.477(10) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.369(12) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.375(12) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.403(9) . ?
C7B C18B 1.486(10) . ?
C8B N9B 1.340(8) . ?
C8B C17B 1.402(10) . ?
N9B C10B 1.372(8) . ?
C10B C11B 1.405(10) . ?
C10B C15B 1.409(10) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.366(10) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.406(14) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.374(15) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.429(12) . ?
C15B C16B 1.395(13) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.364(12) . ?
C17B H17B 0.9500 . ?
C18B N19B 1.324(8) . ?
C18B C27B 1.406(10) . ?
N19B C20B 1.378(9) . ?
C20B C21B 1.397(10) . ?
C20B C25B 1.428(10) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.421(11) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.390(13) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.314(13) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.418(12) . ?
C25B C26B 1.390(12) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.347(12) . ?
C27B H27B 0.9500 . ?
N28B C29B 1.327(16) . ?
N28B C33B 1.359(14) . ?
C29B C30B 1.389(16) . ?
C29B C34B 1.474(15) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.36(2) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.36(2) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.443(18) . ?
C33B C44B 1.455(16) . ?
C34B N35B 1.317(12) . ?
C34B C43B 1.417(16) . ?
N35B C36B 1.410(17) . ?
C36B C37B 1.42(2) . ?
C36B C41B 1.419(16) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.361(17) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.459(19) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.396(19) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.421(19) . ?
C41B C42B 1.424(18) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.394(19) . ?
C43B H43B 0.9500 . ?
C44B N45B 1.305(15) . ?
C44B C53B 1.447(17) . ?
N45B C46B 1.380(14) . ?
C46B C47B 1.367(17) . ?
C46B C51B 1.458(17) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.390(17) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.398(19) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.36(2) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.400(19) . ?
C51B C52B 1.41(2) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.29(2) . ?
C53B H53B 0.9500 . ?
N28E C29E 1.39(3) . ?
N28E C33E 1.38(3) . ?
C29E C30E 1.37(3) . ?
C29E C34E 1.45(2) . ?
C30E H30E 0.9500 . ?
C30E C31E 1.29(4) . ?
C31E H31E 0.9500 . ?
C31E C32E 1.50(4) . ?
C32E H32E 0.9500 . ?
C32E C33E 1.41(3) . ?
C33E C44E 1.37(3) . ?
N35E C34E 1.3900 . ?
N35E C36E 1.3900 . ?
C34E C43E 1.3900 . ?
C43E H43E 0.9500 . ?
C43E C42E 1.3900 . ?
C42E H42E 0.9500 . ?
C42E C41E 1.3900 . ?
C41E C36E 1.3900 . ?
C41E C40E 1.3900 . ?
C36E C37E 1.3900 . ?
C37E H37E 0.9500 . ?
C37E C38E 1.3900 . ?
C38E H38E 0.9500 . ?
C38E C39E 1.3900 . ?
C39E H39E 0.9500 . ?
C39E C40E 1.3900 . ?
C40E H40E 0.9500 . ?
N45E C44E 1.3900 . ?
N45E C46E 1.3900 . ?
C44E C53E 1.3900 . ?
C53E H53E 0.9500 . ?
C53E C52E 1.3900 . ?
C52E H52E 0.9500 . ?
C52E C51E 1.3900 . ?
C51E C46E 1.3900 . ?
C51E C50E 1.3900 . ?
C46E C47E 1.3900 . ?
C47E H47E 0.9500 . ?
C47E C48E 1.3900 . ?
C48E H48E 0.9500 . ?
C48E C49E 1.3900 . ?
C49E H49E 0.9500 . ?
C49E C50E 1.3900 . ?
C50E H50E 0.9500 . ?
Fe1C N2C 2.088(5) . ?
Fe1C N9C 2.252(5) . ?
Fe1C N19C 2.280(5) . ?
Fe1C N28C 2.088(5) . ?
Fe1C N35C 2.298(6) . ?
Fe1C N45C 2.265(5) . ?
N2C C3C 1.338(8) . ?
N2C C7C 1.334(8) . ?
C3C C4C 1.386(9) . ?
C3C C8C 1.494(9) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.372(11) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.392(11) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.385(10) . ?
C7C C18C 1.469(9) . ?
C8C N9C 1.319(8) . ?
C8C C17C 1.414(9) . ?
N9C C10C 1.363(8) . ?
C10C C11C 1.415(9) . ?
C10C C15C 1.419(9) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.367(9) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.413(10) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.339(11) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.410(11) . ?
C15C C16C 1.425(11) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.349(11) . ?
C17C H17C 0.9500 . ?
C18C N19C 1.326(8) . ?
C18C C27C 1.415(9) . ?
N19C C20C 1.383(8) . ?
C20C C21C 1.395(9) . ?
C20C C25C 1.424(9) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.377(9) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.400(10) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.363(11) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.422(10) . ?
C25C C26C 1.405(10) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.357(10) . ?
C27C H27C 0.9500 . ?
N28C C29C 1.342(8) . ?
N28C C33C 1.343(8) . ?
C29C C30C 1.386(9) . ?
C29C C34C 1.481(9) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.377(10) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.376(10) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.395(8) . ?
C33C C44C 1.472(9) . ?
C34C N35C 1.330(9) . ?
C34C C43C 1.414(10) . ?
N35C C36C 1.385(9) . ?
C36C C37C 1.406(13) . ?
C36C C41C 1.418(13) . ?
C37C H37C 0.9500 . ?
C37C C38C 1.410(12) . ?
C38C H38C 0.9500 . ?
C38C C39C 1.406(19) . ?
C39C H39C 0.9500 . ?
C39C C40C 1.292(19) . ?
C40C H40C 0.9500 . ?
C40C C41C 1.409(12) . ?
C41C C42C 1.430(15) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.355(11) . ?
C43C H43C 0.9500 . ?
C44C N45C 1.347(8) . ?
C44C C53C 1.412(9) . ?
N45C C46C 1.374(8) . ?
C46C C47C 1.422(9) . ?
C46C C51C 1.415(9) . ?
C47C H47C 0.9500 . ?
C47C C48C 1.367(10) . ?
C48C H48C 0.9500 . ?
C48C C49C 1.402(10) . ?
C49C H49C 0.9500 . ?
C49C C50C 1.350(11) . ?
C50C H50C 0.9500 . ?
C50C C51C 1.422(11) . ?
C51C C52C 1.394(10) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.360(10) . ?
C53C H53C 0.9500 . ?
Fe1D N2D 2.114(5) . ?
Fe1D N9D 2.249(5) . ?
Fe1D N19D 2.252(5) . ?
Fe1D N28D 2.099(4) . ?
Fe1D N35D 2.252(5) . ?
Fe1D N45D 2.286(5) . ?
N2D C3D 1.357(9) . ?
N2D C7D 1.316(9) . ?
C3D C4D 1.398(9) . ?
C3D C8D 1.456(11) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.341(12) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.374(12) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.407(10) . ?
C7D C18D 1.473(11) . ?
C8D N9D 1.341(8) . ?
C8D C17D 1.444(10) . ?
N9D C10D 1.376(8) . ?
C10D C11D 1.390(9) . ?
C10D C15D 1.430(9) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.382(9) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.395(11) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.315(12) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.406(11) . ?
C15D C16D 1.389(12) . ?
C16D H16D 0.9500 . ?
C16D C17D 1.329(12) . ?
C17D H17D 0.9500 . ?
C18D N19D 1.361(8) . ?
C18D C27D 1.370(10) . ?
N19D C20D 1.355(9) . ?
C20D C21D 1.412(10) . ?
C20D C25D 1.426(10) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.366(9) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.448(13) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.394(15) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.375(12) . ?
C25D C26D 1.435(12) . ?
C26D H26D 0.9500 . ?
C26D C27D 1.331(12) . ?
C27D H27D 0.9500 . ?
N28D C29D 1.328(7) . ?
N28D C33D 1.362(7) . ?
C29D C30D 1.389(8) . ?
C29D C34D 1.495(8) . ?
C30D H30D 0.9500 . ?
C30D C31D 1.382(9) . ?
C31D H31D 0.9500 . ?
C31D C32D 1.376(9) . ?
C32D H32D 0.9500 . ?
C32D C33D 1.383(8) . ?
C33D C44D 1.480(8) . ?
C34D N35D 1.340(7) . ?
C34D C43D 1.398(8) . ?
N35D C36D 1.369(8) . ?
C36D C37D 1.421(8) . ?
C36D C41D 1.423(9) . ?
C37D H37D 0.9500 . ?
C37D C38D 1.360(9) . ?
C38D H38D 0.9500 . ?
C38D C39D 1.410(10) . ?
C39D H39D 0.9500 . ?
C39D C40D 1.343(10) . ?
C40D H40D 0.9500 . ?
C40D C41D 1.417(9) . ?
C41D C42D 1.398(9) . ?
C42D H42D 0.9500 . ?
C42D C43D 1.366(9) . ?
C43D H43D 0.9500 . ?
C44D N45D 1.337(7) . ?
C44D C53D 1.391(9) . ?
N45D C46D 1.369(7) . ?
C46D C47D 1.405(8) . ?
C46D C51D 1.415(9) . ?
C47D H47D 0.9500 . ?
C47D C48D 1.363(8) . ?
C48D H48D 0.9500 . ?
C48D C49D 1.394(10) . ?
C49D H49D 0.9500 . ?
C49D C50D 1.356(10) . ?
C50D H50D 0.9500 . ?
C50D C51D 1.429(9) . ?
C51D C52D 1.407(10) . ?
C52D H52D 0.9500 . ?
C52D C53D 1.356(9) . ?
C53D H53D 0.9500 . ?
B54 F55 1.387(7) . ?
B54 F56 1.401(8) . ?
B54 F57 1.376(8) . ?
B54 F58 1.401(8) . ?
B59 F60A 1.405(11) . ?
B59 F61A 1.453(12) . ?
B59 F62A 1.318(12) . ?
B59 F63A 1.423(12) . ?
B59 F60B 1.366(13) . ?
B59 F61B 1.327(12) . ?
B59 F62B 1.494(12) . ?
B59 F63B 1.353(12) . ?
B59 F60C 1.398(12) . ?
B59 F61C 1.467(12) . ?
B59 F62C 1.326(13) . ?
B59 F63C 1.376(12) . ?
B64 F65 1.376(8) . ?
B64 F66 1.384(8) . ?
B64 F67 1.389(8) . ?
B64 F68 1.399(8) . ?
F70 B69A 1.434(13) . ?
F70 B69B 1.331(18) . ?
B69A F71A 1.407(12) . ?
B69A F72A 1.432(13) . ?
B69A F73A 1.363(13) . ?
B69B F71B 1.378(17) . ?
B69B F72B 1.356(17) . ?
B69B F73B 1.368(17) . ?
B74A F75A 1.344(15) . ?
B74A F76A 1.398(15) . ?
B74A F77A 1.408(16) . ?
B74A F78A 1.394(15) . ?
B74A F76B 1.377(17) . ?
B74A F75B 1.398(15) . ?
B74A F77B 1.360(17) . ?
B74A F78B 1.414(16) . ?
B74C F75C 1.375(16) . ?
B74C F76C 1.406(17) . ?
B74C F77C 1.386(17) . ?
B74C F78C 1.375(16) . ?
B79 F80 1.338(9) . ?
B79 F81 1.359(9) . ?
B79 F82 1.393(8) . ?
B79 F83 1.413(10) . ?
B84 F85 1.398(9) . ?
B84 F86 1.378(10) . ?
B84 F87 1.386(11) . ?
B84 F88 1.366(9) . ?
B89 F90 1.387(8) . ?
B89 F91 1.382(7) . ?
B89 F92 1.380(8) . ?
B89 F93 1.382(8) . ?
C94 H94A 0.9800 3_565 ?
C94 H94A 0.9800 . ?
C94 H94B 0.9799 3_565 ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94C 0.9800 3_565 ?
C94 C95 1.51(2) . ?
C95 N96 1.16(2) . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
C97A C98A 1.487(13) . ?
C98A N99A 1.139(13) . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C97B C98B 1.461(16) . ?
C98B N99B 1.155(16) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C101 1.518(17) . ?
C101 N102 1.148(15) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 C104 1.429(17) . ?
C104 N105 1.116(13) . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 C107 1.458(16) . ?
C107 N108 1.061(13) . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C109 C110 1.37(2) . ?
C110 N111 1.21(2) . ?
C12E H12E 0.9800 . ?
C12E H12F 0.9800 . ?
C12E H12G 0.9800 . ?
C12E C13E 1.476(16) . ?
C13E N14E 1.144(15) . ?
C12F H12H 0.9800 . ?
C12F H12I 0.9800 . ?
C12F H12J 0.9800 . ?
C12F C13F 1.495(17) . ?
C13F N14F 1.158(16) . ?
C12G H12K 0.9800 . ?
C12G H12L 0.9800 . ?
C12G H12M 0.9800 . ?
C12G C13G 1.508(16) . ?
C13G N14G 1.157(16) . ?
C15E H15A 0.9800 . ?
C15E H15B 0.9800 . ?
C15E H15C 0.9800 . ?
C15E C16E 1.50(2) . ?
C16E H16E 0.9900 . ?
C16E H16F 0.9900 . ?
C16E O17E 1.417(19) . ?
O17E C18E 1.40(2) . ?
C18E H18A 0.9900 . ?
C18E H18B 0.9900 . ?
C18E C19E 1.533(19) . ?
C19E H19A 0.9800 . ?
C19E H19B 0.9800 . ?
C19E H19C 0.9800 . ?
C15F H15D 0.9800 . ?
C15F H15E 0.9800 . ?
C15F H15F 0.9800 . ?
C15F C16F 1.490(19) . ?
C16F H16G 0.9900 . ?
C16F H16H 0.9900 . ?
C16F O17F 1.43(3) . ?
O17F C18F 1.31(3) . ?
C18F H18C 0.9900 . ?
C18F H18D 0.9900 . ?
C18F C19F 1.514(19) . ?
C19F H19D 0.9800 . ?
C19F H19E 0.9800 . ?
C19F H19F 0.9800 . ?

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
N2A Fe1A N9A 76.2(2) . . ?
N2A Fe1A N19A 72.5(2) . . ?
N2A Fe1A N28A 164.9(2) . . ?
N2A Fe1A N35A 95.2(2) . . ?
N2A Fe1A N45A 117.6(2) . . ?
N9A Fe1A N19A 148.0(2) . . ?
N9A Fe1A N35A 107.15(18) . . ?
N28A Fe1A N9A 115.8(2) . . ?
N28A Fe1A N19A 96.2(2) . . ?
N28A Fe1A N35A 73.1(2) . . ?
N28A Fe1A N45A 74.4(2) . . ?
N35A Fe1A N19A 82.62(19) . . ?
N45A Fe1A N9A 83.46(19) . . ?
N45A Fe1A N19A 104.96(19) . . ?
N45A Fe1A N35A 147.2(2) . . ?
C3A N2A Fe1A 118.9(5) . . ?
C3A N2A C7A 122.2(6) . . ?
C7A N2A Fe1A 118.3(5) . . ?
N2A C3A C4A 122.0(7) . . ?
N2A C3A C8A 116.5(7) . . ?
C4A C3A C8A 121.5(7) . . ?
C3A C4A H4A 122.1 . . ?
C5A C4A C3A 115.9(8) . . ?
C5A C4A H4A 122.1 . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.8(8) . . ?
C6A C5A H5A 119.1 . . ?
C5A C6A H6A 120.7 . . ?
C5A C6A C7A 118.6(8) . . ?
C7A C6A H6A 120.7 . . ?
N2A C7A C18A 114.8(6) . . ?
C6A C7A N2A 119.0(7) . . ?
C6A C7A C18A 125.9(7) . . ?
N9A C8A C3A 113.5(6) . . ?
C17A C8A C3A 125.0(8) . . ?
C17A C8A N9A 121.4(8) . . ?
C8A N9A Fe1A 108.8(4) . . ?
C10A N9A Fe1A 124.4(4) . . ?
C10A N9A C8A 119.8(6) . . ?
N9A C10A C11A 119.5(6) . . ?
N9A C10A C15A 119.8(7) . . ?
C11A C10A C15A 120.7(7) . . ?
C10A C11A H11A 119.5 . . ?
C10A C11A C12A 121.0(8) . . ?
C12A C11A H11A 119.5 . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A C11A 118.4(9) . . ?
C13A C12A H12A 120.8 . . ?
C12A C13A H13A 119.0 . . ?
C12A C13A C14A 122.0(7) . . ?
C14A C13A H13A 119.0 . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A C13A 119.1(8) . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A C10A 118.7(9) . . ?
C14A C15A C16A 124.2(8) . . ?
C16A C15A C10A 117.1(8) . . ?
C15A C16A H16A 119.1 . . ?
C17A C16A C15A 121.9(8) . . ?
C17A C16A H16A 119.1 . . ?
C8A C17A H17A 120.3 . . ?
C16A C17A C8A 119.3(8) . . ?
C16A C17A H17A 120.3 . . ?
N19A C18A C7A 114.3(6) . . ?
N19A C18A C27A 124.5(7) . . ?
C27A C18A C7A 121.2(7) . . ?
C18A N19A Fe1A 110.6(5) . . ?
C18A N19A C20A 119.7(6) . . ?
C20A N19A Fe1A 123.8(4) . . ?
N19A C20A C25A 117.9(7) . . ?
C21A C20A N19A 121.5(6) . . ?
C21A C20A C25A 120.6(7) . . ?
C20A C21A H21A 119.4 . . ?
C22A C21A C20A 121.2(7) . . ?
C22A C21A H21A 119.4 . . ?
C21A C22A H22A 119.9 . . ?
C21A C22A C23A 120.1(8) . . ?
C23A C22A H22A 119.9 . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A C22A 119.4(8) . . ?
C24A C23A H23A 120.3 . . ?
C23A C24A H24A 119.4 . . ?
C23A C24A C25A 121.2(7) . . ?
C25A C24A H24A 119.4 . . ?
C24A C25A C20A 117.3(7) . . ?
C26A C25A C20A 119.6(8) . . ?
C26A C25A C24A 122.9(8) . . ?
C25A C26A H26A 118.8 . . ?
C25A C26A C27A 122.3(8) . . ?
C27A C26A H26A 118.8 . . ?
C18A C27A H27A 122.2 . . ?
C26A C27A C18A 115.6(8) . . ?
C26A C27A H27A 122.2 . . ?
C29A N28A Fe1A 119.1(5) . . ?
C29A N28A C33A 121.7(7) . . ?
C33A N28A Fe1A 118.8(6) . . ?
N28A C29A C30A 120.8(9) . . ?
N28A C29A C34A 115.2(6) . . ?
C30A C29A C34A 124.0(9) . . ?
C29A C30A H30A 122.1 . . ?
C31A C30A C29A 115.9(10) . . ?
C31A C30A H30A 122.1 . . ?
C30A C31A H31A 118.6 . . ?
C32A C31A C30A 122.8(8) . . ?
C32A C31A H31A 118.6 . . ?
C31A C32A H32A 120.9 . . ?
C31A C32A C33A 118.2(9) . . ?
C33A C32A H32A 120.9 . . ?
N28A C33A C32A 120.6(9) . . ?
N28A C33A C44A 114.5(7) . . ?
C32A C33A C44A 124.8(8) . . ?
N35A C34A C29A 114.0(6) . . ?
N35A C34A C43A 122.4(8) . . ?
C43A C34A C29A 123.4(7) . . ?
C34A N35A Fe1A 109.7(5) . . ?
C34A N35A C36A 118.2(6) . . ?
C36A N35A Fe1A 124.5(4) . . ?
N35A C36A C37A 119.4(5) . . ?
N35A C36A C41A 122.4(7) . . ?
C37A C36A C41A 118.2(7) . . ?
C36A C37A H37A 119.8 . . ?
C38A C37A C36A 120.4(7) . . ?
C38A C37A H37A 119.8 . . ?
C37A C38A H38A 119.6 . . ?
C37A C38A C39A 120.9(8) . . ?
C39A C38A H38A 119.6 . . ?
C38A C39A H39A 119.8 . . ?
C40A C39A C38A 120.4(8) . . ?
C40A C39A H39A 119.8 . . ?
C39A C40A H40A 119.1 . . ?
C39A C40A C41A 121.8(7) . . ?
C41A C40A H40A 119.1 . . ?
C40A C41A C36A 118.3(8) . . ?
C40A C41A C42A 126.0(8) . . ?
C42A C41A C36A 115.7(8) . . ?
C41A C42A H42A 119.3 . . ?
C43A C42A C41A 121.4(7) . . ?
C43A C42A H42A 119.3 . . ?
C34A C43A H43A 120.5 . . ?
C42A C43A C34A 119.0(8) . . ?
C42A C43A H43A 120.5 . . ?
N45A C44A C33A 115.0(6) . . ?
N45A C44A C53A 121.7(9) . . ?
C53A C44A C33A 123.2(9) . . ?
C44A N45A Fe1A 113.3(5) . . ?
C44A N45A C46A 119.1(6) . . ?
C46A N45A Fe1A 123.0(4) . . ?
N45A C46A C47A 119.9(6) . . ?
N45A C46A C51A 121.4(9) . . ?
C47A C46A C51A 118.7(9) . . ?
C46A C47A H47A 120.3 . . ?
C48A C47A C46A 119.4(9) . . ?
C48A C47A H47A 120.3 . . ?
C47A C48A H48A 119.3 . . ?
C47A C48A C49A 121.5(12) . . ?
C49A C48A H48A 119.3 . . ?
C48A C49A H49A 119.1 . . ?
C50A C49A C48A 121.8(11) . . ?
C50A C49A H49A 119.1 . . ?
C49A C50A H50A 120.1 . . ?
C49A C50A C51A 119.8(10) . . ?
C51A C50A H50A 120.1 . . ?
C50A C51A C46A 118.7(11) . . ?
C50A C51A C52A 124.7(10) . . ?
C52A C51A C46A 116.6(9) . . ?
C51A C52A H52A 119.5 . . ?
C53A C52A C51A 120.9(8) . . ?
C53A C52A H52A 119.5 . . ?
C44A C53A H53A 120.0 . . ?
C52A C53A C44A 120.0(10) . . ?
C52A C53A H53A 120.0 . . ?
N2B Fe1B N9B 73.44(19) . . ?
N2B Fe1B N19B 73.08(19) . . ?
N2B Fe1B N28B 173.6(3) . . ?
N2B Fe1B N35B 103.3(3) . . ?
N2B Fe1B N45B 112.9(3) . . ?
N2B Fe1B N35E 109.5(3) . . ?
N2B Fe1B N45E 101.2(3) . . ?
N9B Fe1B N19B 146.53(19) . . ?
N9B Fe1B N35B 109.8(3) . . ?
N9B Fe1B N45E 80.4(3) . . ?
N19B Fe1B N45E 106.0(3) . . ?
N28B Fe1B N9B 111.5(3) . . ?
N28B Fe1B N19B 101.9(3) . . ?
N28B Fe1B N35B 71.3(4) . . ?
N28B Fe1B N45B 72.3(4) . . ?
N35B Fe1B N19B 78.3(3) . . ?
N45B Fe1B N9B 84.2(3) . . ?
N45B Fe1B N19B 108.7(3) . . ?
N45B Fe1B N35B 143.6(4) . . ?
N28E Fe1B N2B 173.1(5) . . ?
N28E Fe1B N9B 101.8(5) . . ?
N28E Fe1B N19B 111.5(5) . . ?
N28E Fe1B N35E 76.3(5) . . ?
N28E Fe1B N45E 72.8(5) . . ?
N35E Fe1B N9B 105.1(3) . . ?
N35E Fe1B N19B 86.2(3) . . ?
N35E Fe1B N45E 149.1(3) . . ?
C3B N2B Fe1B 119.6(4) . . ?
C7B N2B Fe1B 120.3(4) . . ?
C7B N2B C3B 120.1(5) . . ?
N2B C3B C4B 120.6(7) . . ?
N2B C3B C8B 114.3(5) . . ?
C4B C3B C8B 125.1(7) . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B C3B 119.6(7) . . ?
C5B C4B H4B 120.2 . . ?
C4B C5B H5B 120.1 . . ?
C4B C5B C6B 119.9(7) . . ?
C6B C5B H5B 120.1 . . ?
C5B C6B H6B 120.7 . . ?
C5B C6B C7B 118.6(7) . . ?
C7B C6B H6B 120.7 . . ?
N2B C7B C6B 121.2(7) . . ?
N2B C7B C18B 114.2(5) . . ?
C6B C7B C18B 124.5(6) . . ?
N9B C8B C3B 114.7(6) . . ?
N9B C8B C17B 122.9(7) . . ?
C17B C8B C3B 122.3(7) . . ?
C8B N9B Fe1B 111.9(4) . . ?
C8B N9B C10B 117.7(6) . . ?
C10B N9B Fe1B 124.8(4) . . ?
N9B C10B C11B 119.3(6) . . ?
N9B C10B C15B 121.7(7) . . ?
C11B C10B C15B 119.1(7) . . ?
C10B C11B H11B 119.4 . . ?
C12B C11B C10B 121.2(8) . . ?
C12B C11B H11B 119.4 . . ?
C11B C12B H12B 120.1 . . ?
C11B C12B C13B 119.7(9) . . ?
C13B C12B H12B 120.1 . . ?
C12B C13B H13B 119.4 . . ?
C14B C13B C12B 121.3(8) . . ?
C14B C13B H13B 119.4 . . ?
C13B C14B H14B 120.4 . . ?
C13B C14B C15B 119.1(8) . . ?
C15B C14B H14B 120.4 . . ?
C10B C15B C14B 119.6(8) . . ?
C16B C15B C10B 118.8(7) . . ?
C16B C15B C14B 121.6(8) . . ?
C15B C16B H16B 120.4 . . ?
C17B C16B C15B 119.1(7) . . ?
C17B C16B H16B 120.4 . . ?
C8B C17B H17B 120.2 . . ?
C16B C17B C8B 119.5(8) . . ?
C16B C17B H17B 120.2 . . ?
N19B C18B C7B 114.9(6) . . ?
N19B C18B C27B 123.5(7) . . ?
C27B C18B C7B 121.5(6) . . ?
C18B N19B Fe1B 111.0(4) . . ?
C18B N19B C20B 117.8(6) . . ?
C20B N19B Fe1B 125.2(4) . . ?
N19B C20B C21B 118.7(6) . . ?
N19B C20B C25B 120.7(7) . . ?
C21B C20B C25B 120.6(7) . . ?
C20B C21B H21B 120.8 . . ?
C20B C21B C22B 118.5(8) . . ?
C22B C21B H21B 120.8 . . ?
C21B C22B H22B 120.5 . . ?
C23B C22B C21B 119.1(8) . . ?
C23B C22B H22B 120.5 . . ?
C22B C23B H23B 118.5 . . ?
C24B C23B C22B 123.0(9) . . ?
C24B C23B H23B 118.5 . . ?
C23B C24B H24B 119.5 . . ?
C23B C24B C25B 121.0(9) . . ?
C25B C24B H24B 119.5 . . ?
C24B C25B C20B 117.7(8) . . ?
C26B C25B C20B 118.4(7) . . ?
C26B C25B C24B 123.8(8) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0(7) . . ?
C27B C26B H26B 120.0 . . ?
C18B C27B H27B 120.4 . . ?
C26B C27B C18B 119.2(7) . . ?
C26B C27B H27B 120.4 . . ?
C29B N28B Fe1B 121.2(7) . . ?
C29B N28B C33B 120.3(10) . . ?
C33B N28B Fe1B 118.5(8) . . ?
N28B C29B C30B 121.4(11) . . ?
N28B C29B C34B 113.1(9) . . ?
C30B C29B C34B 125.5(11) . . ?
C29B C30B H30B 120.6 . . ?
C31B C30B C29B 118.7(14) . . ?
C31B C30B H30B 120.6 . . ?
C30B C31B H31B 118.6 . . ?
C30B C31B C32B 122.8(16) . . ?
C32B C31B H31B 118.6 . . ?
C31B C32B H32B 122.0 . . ?
C31B C32B C33B 116.0(13) . . ?
C33B C32B H32B 122.0 . . ?
N28B C33B C32B 120.7(12) . . ?
N28B C33B C44B 113.7(10) . . ?
C32B C33B C44B 125.6(11) . . ?
N35B C34B C29B 115.5(9) . . ?
N35B C34B C43B 124.8(11) . . ?
C43B C34B C29B 119.6(10) . . ?
C34B N35B Fe1B 113.3(7) . . ?
C34B N35B C36B 118.6(10) . . ?
C36B N35B Fe1B 122.8(7) . . ?
N35B C36B C37B 118.1(10) . . ?
N35B C36B C41B 119.0(12) . . ?
C37B C36B C41B 122.9(13) . . ?
C36B C37B H37B 121.6 . . ?
C38B C37B C36B 116.8(14) . . ?
C38B C37B H37B 121.6 . . ?
C37B C38B H38B 119.0 . . ?
C37B C38B C39B 122.0(15) . . ?
C39B C38B H38B 119.0 . . ?
C38B C39B H39B 119.8 . . ?
C40B C39B C38B 120.4(13) . . ?
C40B C39B H39B 119.8 . . ?
C39B C40B H40B 121.0 . . ?
C39B C40B C41B 118.0(13) . . ?
C41B C40B H40B 121.0 . . ?
C36B C41B C40B 119.3(13) . . ?
C36B C41B C42B 120.1(13) . . ?
C40B C41B C42B 120.5(12) . . ?
C41B C42B H42B 120.7 . . ?
C43B C42B C41B 118.7(12) . . ?
C43B C42B H42B 120.7 . . ?
C34B C43B H43B 121.2 . . ?
C42B C43B C34B 117.7(11) . . ?
C42B C43B H43B 121.2 . . ?
N45B C44B C33B 115.9(9) . . ?
N45B C44B C53B 120.9(12) . . ?
C53B C44B C33B 123.2(11) . . ?
C44B N45B Fe1B 113.5(8) . . ?
C44B N45B C46B 120.3(10) . . ?
C46B N45B Fe1B 121.5(7) . . ?
N45B C46B C51B 120.6(10) . . ?
C47B C46B N45B 121.1(10) . . ?
C47B C46B C51B 118.2(11) . . ?
C46B C47B H47B 118.8 . . ?
C46B C47B C48B 122.4(11) . . ?
C48B C47B H47B 118.8 . . ?
C47B C48B H48B 120.8 . . ?
C47B C48B C49B 118.5(13) . . ?
C49B C48B H48B 120.8 . . ?
C48B C49B H49B 119.1 . . ?
C50B C49B C48B 121.8(14) . . ?
C50B C49B H49B 119.1 . . ?
C49B C50B H50B 119.9 . . ?
C49B C50B C51B 120.2(13) . . ?
C51B C50B H50B 119.9 . . ?
C50B C51B C46B 118.8(12) . . ?
C50B C51B C52B 127.2(14) . . ?
C52B C51B C46B 114.0(12) . . ?
C51B C52B H52B 117.7 . . ?
C53B C52B C51B 124.7(15) . . ?
C53B C52B H52B 117.7 . . ?
C44B C53B H53B 120.6 . . ?
C52B C53B C44B 118.8(14) . . ?
C52B C53B H53B 120.6 . . ?
C29E N28E Fe1B 118.2(13) . . ?
C33E N28E Fe1B 120.8(14) . . ?
C33E N28E C29E 120.9(17) . . ?
N28E C29E C34E 113.1(16) . . ?
C30E C29E N28E 124(2) . . ?
C30E C29E C34E 123.2(19) . . ?
C29E C30E H30E 120.3 . . ?
C31E C30E C29E 119(2) . . ?
C31E C30E H30E 120.3 . . ?
C30E C31E H31E 120.2 . . ?
C30E C31E C32E 120(3) . . ?
C32E C31E H31E 120.2 . . ?
C31E C32E H32E 119.7 . . ?
C33E C32E C31E 121(2) . . ?
C33E C32E H32E 119.7 . . ?
N28E C33E C32E 116(2) . . ?
C44E C33E N28E 114.7(16) . . ?
C44E C33E C32E 129.4(19) . . ?
C34E N35E Fe1B 107.4(4) . . ?
C34E N35E C36E 120.0 . . ?
C36E N35E Fe1B 121.0(4) . . ?
N35E C34E C29E 116.0(11) . . ?
N35E C34E C43E 120.0 . . ?
C43E C34E C29E 123.8(11) . . ?
C34E C43E H43E 120.0 . . ?
C42E C43E C34E 120.0 . . ?
C42E C43E H43E 120.0 . . ?
C43E C42E H42E 120.0 . . ?
C41E C42E C43E 120.0 . . ?
C41E C42E H42E 120.0 . . ?
C42E C41E C36E 120.0 . . ?
C42E C41E C40E 120.0 . . ?
C36E C41E C40E 120.0 . . ?
C41E C36E N35E 120.0 . . ?
C37E C36E N35E 120.0 . . ?
C37E C36E C41E 120.0 . . ?
C36E C37E H37E 120.0 . . ?
C36E C37E C38E 120.0 . . ?
C38E C37E H37E 120.0 . . ?
C37E C38E H38E 120.0 . . ?
C39E C38E C37E 120.0 . . ?
C39E C38E H38E 120.0 . . ?
C38E C39E H39E 120.0 . . ?
C38E C39E C40E 120.0 . . ?
C40E C39E H39E 120.0 . . ?
C41E C40E H40E 120.0 . . ?
C39E C40E C41E 120.0 . . ?
C39E C40E H40E 120.0 . . ?
C44E N45E Fe1B 107.0(4) . . ?
C44E N45E C46E 120.0 . . ?
C46E N45E Fe1B 124.5(4) . . ?
C33E C44E N45E 115.1(10) . . ?
C33E C44E C53E 124.8(10) . . ?
N45E C44E C53E 120.0 . . ?
C44E C53E H53E 120.0 . . ?
C44E C53E C52E 120.0 . . ?
C52E C53E H53E 120.0 . . ?
C53E C52E H52E 120.0 . . ?
C51E C52E C53E 120.0 . . ?
C51E C52E H52E 120.0 . . ?
C52E C51E C46E 120.0 . . ?
C52E C51E C50E 120.0 . . ?
C46E C51E C50E 120.0 . . ?
C51E C46E N45E 120.0 . . ?
C47E C46E N45E 120.0 . . ?
C47E C46E C51E 120.0 . . ?
C46E C47E H47E 120.0 . . ?
C46E C47E C48E 120.0 . . ?
C48E C47E H47E 120.0 . . ?
C47E C48E H48E 120.0 . . ?
C47E C48E C49E 120.0 . . ?
C49E C48E H48E 120.0 . . ?
C48E C49E H49E 120.0 . . ?
C50E C49E C48E 120.0 . . ?
C50E C49E H49E 120.0 . . ?
C51E C50E H50E 120.0 . . ?
C49E C50E C51E 120.0 . . ?
C49E C50E H50E 120.0 . . ?
N2C Fe1C N9C 74.58(19) . . ?
N2C Fe1C N19C 73.71(19) . . ?
N2C Fe1C N35C 106.8(2) . . ?
N2C Fe1C N45C 105.0(2) . . ?
N9C Fe1C N19C 148.29(18) . . ?
N9C Fe1C N35C 81.06(19) . . ?
N9C Fe1C N45C 106.42(18) . . ?
N19C Fe1C N35C 107.5(2) . . ?
N28C Fe1C N2C 177.8(2) . . ?
N28C Fe1C N9C 107.60(19) . . ?
N28C Fe1C N19C 104.11(18) . . ?
N28C Fe1C N35C 74.03(19) . . ?
N28C Fe1C N45C 74.19(19) . . ?
N45C Fe1C N19C 82.60(18) . . ?
N45C Fe1C N35C 148.13(19) . . ?
C3C N2C Fe1C 119.5(4) . . ?
C7C N2C Fe1C 119.7(4) . . ?
C7C N2C C3C 120.8(5) . . ?
N2C C3C C4C 121.0(6) . . ?
N2C C3C C8C 113.4(5) . . ?
C4C C3C C8C 125.6(6) . . ?
C3C C4C H4C 120.5 . . ?
C5C C4C C3C 119.1(7) . . ?
C5C C4C H4C 120.5 . . ?
C4C C5C H5C 120.3 . . ?
C4C C5C C6C 119.4(7) . . ?
C6C C5C H5C 120.3 . . ?
C5C C6C H6C 120.5 . . ?
C7C C6C C5C 118.9(7) . . ?
C7C C6C H6C 120.5 . . ?
N2C C7C C6C 120.8(6) . . ?
N2C C7C C18C 114.8(6) . . ?
C6C C7C C18C 124.4(6) . . ?
N9C C8C C3C 115.8(5) . . ?
N9C C8C C17C 123.3(6) . . ?
C17C C8C C3C 120.8(6) . . ?
C8C N9C Fe1C 111.2(4) . . ?
C8C N9C C10C 118.7(5) . . ?
C10C N9C Fe1C 123.5(4) . . ?
N9C C10C C11C 119.4(5) . . ?
N9C C10C C15C 121.9(6) . . ?
C11C C10C C15C 118.7(6) . . ?
C10C C11C H11C 120.0 . . ?
C12C C11C C10C 120.1(6) . . ?
C12C C11C H11C 120.0 . . ?
C11C C12C H12C 119.9 . . ?
C11C C12C C13C 120.2(7) . . ?
C13C C12C H12C 119.9 . . ?
C12C C13C H13C 119.6 . . ?
C14C C13C C12C 120.8(7) . . ?
C14C C13C H13C 119.6 . . ?
C13C C14C H14C 119.6 . . ?
C13C C14C C15C 120.7(7) . . ?
C15C C14C H14C 119.6 . . ?
C10C C15C C16C 116.4(6) . . ?
C14C C15C C10C 119.2(7) . . ?
C14C C15C C16C 124.4(7) . . ?
C15C C16C H16C 119.5 . . ?
C17C C16C C15C 120.9(7) . . ?
C17C C16C H16C 119.5 . . ?
C8C C17C H17C 120.9 . . ?
C16C C17C C8C 118.2(6) . . ?
C16C C17C H17C 120.9 . . ?
N19C C18C C7C 115.8(6) . . ?
N19C C18C C27C 122.6(6) . . ?
C27C C18C C7C 121.6(6) . . ?
C18C N19C Fe1C 111.2(4) . . ?
C18C N19C C20C 118.8(5) . . ?
C20C N19C Fe1C 125.9(4) . . ?
N19C C20C C21C 120.1(6) . . ?
N19C C20C C25C 120.5(6) . . ?
C21C C20C C25C 119.4(6) . . ?
C20C C21C H21C 119.4 . . ?
C22C C21C C20C 121.1(6) . . ?
C22C C21C H21C 119.4 . . ?
C21C C22C H22C 120.2 . . ?
C21C C22C C23C 119.6(7) . . ?
C23C C22C H22C 120.2 . . ?
C22C C23C H23C 119.5 . . ?
C24C C23C C22C 120.9(7) . . ?
C24C C23C H23C 119.5 . . ?
C23C C24C H24C 119.7 . . ?
C23C C24C C25C 120.6(6) . . ?
C25C C24C H24C 119.7 . . ?
C24C C25C C20C 118.2(7) . . ?
C26C C25C C20C 118.6(6) . . ?
C26C C25C C24C 123.1(6) . . ?
C25C C26C H26C 120.2 . . ?
C27C C26C C25C 119.5(7) . . ?
C27C C26C H26C 120.2 . . ?
C18C C27C H27C 120.2 . . ?
C26C C27C C18C 119.6(7) . . ?
C26C C27C H27C 120.2 . . ?
C29C N28C Fe1C 120.2(4) . . ?
C29C N28C C33C 120.3(5) . . ?
C33C N28C Fe1C 119.5(4) . . ?
N28C C29C C30C 121.2(6) . . ?
N28C C29C C34C 113.7(6) . . ?
C30C C29C C34C 125.1(6) . . ?
C29C C30C H30C 120.8 . . ?
C31C C30C C29C 118.5(6) . . ?
C31C C30C H30C 120.8 . . ?
C30C C31C H31C 119.6 . . ?
C32C C31C C30C 120.7(6) . . ?
C32C C31C H31C 119.6 . . ?
C31C C32C H32C 120.9 . . ?
C31C C32C C33C 118.1(6) . . ?
C33C C32C H32C 120.9 . . ?
N28C C33C C32C 121.1(6) . . ?
N28C C33C C44C 114.3(5) . . ?
C32C C33C C44C 124.5(6) . . ?
N35C C34C C29C 116.0(6) . . ?
N35C C34C C43C 123.3(6) . . ?
C43C C34C C29C 120.7(7) . . ?
C34C N35C Fe1C 109.8(4) . . ?
C34C N35C C36C 118.4(7) . . ?
C36C N35C Fe1C 125.3(5) . . ?
N35C C36C C37C 118.6(8) . . ?
N35C C36C C41C 121.7(8) . . ?
C37C C36C C41C 119.8(7) . . ?
C36C C37C H37C 121.3 . . ?
C36C C37C C38C 117.4(11) . . ?
C38C C37C H37C 121.3 . . ?
C37C C38C H38C 119.2 . . ?
C39C C38C C37C 121.6(11) . . ?
C39C C38C H38C 119.2 . . ?
C38C C39C H39C 120.1 . . ?
C40C C39C C38C 119.7(9) . . ?
C40C C39C H39C 120.1 . . ?
C39C C40C H40C 118.5 . . ?
C39C C40C C41C 123.1(12) . . ?
C41C C40C H40C 118.5 . . ?
C36C C41C C42C 117.1(7) . . ?
C40C C41C C36C 118.3(11) . . ?
C40C C41C C42C 124.5(10) . . ?
C41C C42C H42C 119.8 . . ?
C43C C42C C41C 120.5(9) . . ?
C43C C42C H42C 119.8 . . ?
C34C C43C H43C 120.6 . . ?
C42C C43C C34C 118.9(9) . . ?
C42C C43C H43C 120.6 . . ?
N45C C44C C33C 116.2(5) . . ?
N45C C44C C53C 122.2(6) . . ?
C53C C44C C33C 121.5(6) . . ?
C44C N45C Fe1C 110.9(4) . . ?
C44C N45C C46C 117.9(5) . . ?
C46C N45C Fe1C 128.4(4) . . ?
N45C C46C C47C 119.0(5) . . ?
N45C C46C C51C 122.1(6) . . ?
C51C C46C C47C 118.8(6) . . ?
C46C C47C H47C 120.0 . . ?
C48C C47C C46C 120.0(6) . . ?
C48C C47C H47C 120.0 . . ?
C47C C48C H48C 119.4 . . ?
C47C C48C C49C 121.2(7) . . ?
C49C C48C H48C 119.4 . . ?
C48C C49C H49C 120.1 . . ?
C50C C49C C48C 119.8(7) . . ?
C50C C49C H49C 120.1 . . ?
C49C C50C H50C 119.3 . . ?
C49C C50C C51C 121.4(7) . . ?
C51C C50C H50C 119.3 . . ?
C46C C51C C50C 118.7(7) . . ?
C52C C51C C46C 117.6(6) . . ?
C52C C51C C50C 123.6(7) . . ?
C51C C52C H52C 119.7 . . ?
C53C C52C C51C 120.6(6) . . ?
C53C C52C H52C 119.7 . . ?
C44C C53C H53C 120.4 . . ?
C52C C53C C44C 119.2(6) . . ?
C52C C53C H53C 120.4 . . ?
N2D Fe1D N9D 73.4(2) . . ?
N2D Fe1D N19D 74.6(2) . . ?
N2D Fe1D N35D 106.9(2) . . ?
N2D Fe1D N45D 104.8(2) . . ?
N9D Fe1D N19D 147.99(19) . . ?
N9D Fe1D N35D 88.89(18) . . ?
N9D Fe1D N45D 101.61(18) . . ?
N19D Fe1D N35D 100.14(18) . . ?
N19D Fe1D N45D 86.72(18) . . ?
N28D Fe1D N2D 177.6(2) . . ?
N28D Fe1D N9D 108.75(18) . . ?
N28D Fe1D N19D 103.25(18) . . ?
N28D Fe1D N35D 74.34(17) . . ?
N28D Fe1D N45D 73.94(17) . . ?
N35D Fe1D N45D 148.28(16) . . ?
C3D N2D Fe1D 119.2(4) . . ?
C7D N2D Fe1D 119.8(5) . . ?
C7D N2D C3D 121.0(6) . . ?
N2D C3D C4D 120.6(7) . . ?
N2D C3D C8D 115.5(5) . . ?
C4D C3D C8D 123.8(7) . . ?
C3D C4D H4D 120.9 . . ?
C5D C4D C3D 118.3(8) . . ?
C5D C4D H4D 120.9 . . ?
C4D C5D H5D 119.3 . . ?
C4D C5D C6D 121.4(7) . . ?
C6D C5D H5D 119.3 . . ?
C5D C6D H6D 120.7 . . ?
C5D C6D C7D 118.6(7) . . ?
C7D C6D H6D 120.7 . . ?
N2D C7D C6D 120.0(7) . . ?
N2D C7D C18D 114.1(6) . . ?
C6D C7D C18D 125.9(7) . . ?
N9D C8D C3D 114.6(6) . . ?
N9D C8D C17D 122.1(7) . . ?
C17D C8D C3D 123.2(6) . . ?
C8D N9D Fe1D 114.7(4) . . ?
C8D N9D C10D 116.8(6) . . ?
C10D N9D Fe1D 126.3(4) . . ?
N9D C10D C11D 119.0(5) . . ?
N9D C10D C15D 123.2(6) . . ?
C11D C10D C15D 117.7(6) . . ?
C10D C11D H11D 119.8 . . ?
C12D C11D C10D 120.4(6) . . ?
C12D C11D H11D 119.8 . . ?
C11D C12D H12D 119.4 . . ?
C11D C12D C13D 121.2(7) . . ?
C13D C12D H12D 119.4 . . ?
C12D C13D H13D 120.4 . . ?
C14D C13D C12D 119.2(7) . . ?
C14D C13D H13D 120.4 . . ?
C13D C14D H14D 118.7 . . ?
C13D C14D C15D 122.7(7) . . ?
C15D C14D H14D 118.7 . . ?
C14D C15D C10D 118.7(7) . . ?
C16D C15D C10D 116.7(8) . . ?
C16D C15D C14D 124.6(8) . . ?
C15D C16D H16D 119.3 . . ?
C17D C16D C15D 121.5(8) . . ?
C17D C16D H16D 119.3 . . ?
C8D C17D H17D 120.3 . . ?
C16D C17D C8D 119.3(7) . . ?
C16D C17D H17D 120.3 . . ?
N19D C18D C7D 116.9(6) . . ?
N19D C18D C27D 122.5(7) . . ?
C27D C18D C7D 120.6(7) . . ?
C18D N19D Fe1D 110.2(4) . . ?
C20D N19D Fe1D 124.4(4) . . ?
C20D N19D C18D 121.1(6) . . ?
N19D C20D C21D 121.6(6) . . ?
N19D C20D C25D 118.5(7) . . ?
C21D C20D C25D 119.8(7) . . ?
C20D C21D H21D 119.1 . . ?
C22D C21D C20D 121.8(7) . . ?
C22D C21D H21D 119.1 . . ?
C21D C22D H22D 121.3 . . ?
C21D C22D C23D 117.5(9) . . ?
C23D C22D H22D 121.3 . . ?
C22D C23D H23D 119.8 . . ?
C24D C23D C22D 120.3(7) . . ?
C24D C23D H23D 119.8 . . ?
C23D C24D H24D 119.3 . . ?
C25D C24D C23D 121.4(9) . . ?
C25D C24D H24D 119.3 . . ?
C20D C25D C26D 117.0(8) . . ?
C24D C25D C20D 118.4(9) . . ?
C24D C25D C26D 124.6(8) . . ?
C25D C26D H26D 118.9 . . ?
C27D C26D C25D 122.3(7) . . ?
C27D C26D H26D 118.9 . . ?
C18D C27D H27D 121.0 . . ?
C26D C27D C18D 118.0(8) . . ?
C26D C27D H27D 121.0 . . ?
C29D N28D Fe1D 120.2(4) . . ?
C29D N28D C33D 120.3(4) . . ?
C33D N28D Fe1D 119.5(3) . . ?
N28D C29D C30D 122.3(5) . . ?
N28D C29D C34D 114.2(4) . . ?
C30D C29D C34D 123.4(5) . . ?
C29D C30D H30D 121.4 . . ?
C31D C30D C29D 117.2(6) . . ?
C31D C30D H30D 121.4 . . ?
C30D C31D H31D 119.5 . . ?
C32D C31D C30D 121.0(5) . . ?
C32D C31D H31D 119.5 . . ?
C31D C32D H32D 120.5 . . ?
C31D C32D C33D 118.9(6) . . ?
C33D C32D H32D 120.5 . . ?
N28D C33D C32D 120.1(5) . . ?
N28D C33D C44D 114.8(5) . . ?
C32D C33D C44D 125.1(5) . . ?
N35D C34D C29D 115.8(5) . . ?
N35D C34D C43D 123.2(5) . . ?
C43D C34D C29D 121.0(5) . . ?
C34D N35D Fe1D 112.7(4) . . ?
C34D N35D C36D 118.0(5) . . ?
C36D N35D Fe1D 127.5(3) . . ?
N35D C36D C37D 119.7(5) . . ?
N35D C36D C41D 121.7(5) . . ?
C37D C36D C41D 118.6(6) . . ?
C36D C37D H37D 120.1 . . ?
C38D C37D C36D 119.8(6) . . ?
C38D C37D H37D 120.1 . . ?
C37D C38D H38D 119.3 . . ?
C37D C38D C39D 121.4(6) . . ?
C39D C38D H38D 119.3 . . ?
C38D C39D H39D 120.0 . . ?
C40D C39D C38D 119.9(7) . . ?
C40D C39D H39D 120.0 . . ?
C39D C40D H40D 119.4 . . ?
C39D C40D C41D 121.2(7) . . ?
C41D C40D H40D 119.4 . . ?
C40D C41D C36D 118.9(6) . . ?
C42D C41D C36D 117.9(6) . . ?
C42D C41D C40D 123.2(6) . . ?
C41D C42D H42D 120.0 . . ?
C43D C42D C41D 120.1(6) . . ?
C43D C42D H42D 120.0 . . ?
C34D C43D H43D 120.5 . . ?
C42D C43D C34D 119.1(5) . . ?
C42D C43D H43D 120.5 . . ?
N45D C44D C33D 115.1(5) . . ?
N45D C44D C53D 123.6(5) . . ?
C53D C44D C33D 121.3(5) . . ?
C44D N45D Fe1D 112.3(4) . . ?
C44D N45D C46D 118.4(5) . . ?
C46D N45D Fe1D 126.0(4) . . ?
N45D C46D C47D 120.3(5) . . ?
N45D C46D C51D 121.1(5) . . ?
C47D C46D C51D 118.6(5) . . ?
C46D C47D H47D 119.8 . . ?
C48D C47D C46D 120.4(6) . . ?
C48D C47D H47D 119.8 . . ?
C47D C48D H48D 119.3 . . ?
C47D C48D C49D 121.4(6) . . ?
C49D C48D H48D 119.3 . . ?
C48D C49D H49D 119.9 . . ?
C50D C49D C48D 120.3(6) . . ?
C50D C49D H49D 119.9 . . ?
C49D C50D H50D 120.0 . . ?
C49D C50D C51D 119.9(7) . . ?
C51D C50D H50D 120.0 . . ?
C46D C51D C50D 119.3(6) . . ?
C52D C51D C46D 117.6(6) . . ?
C52D C51D C50D 123.0(6) . . ?
C51D C52D H52D 119.6 . . ?
C53D C52D C51D 120.8(6) . . ?
C53D C52D H52D 119.6 . . ?
C44D C53D H53D 120.8 . . ?
C52D C53D C44D 118.4(6) . . ?
C52D C53D H53D 120.8 . . ?
F55 B54 F56 109.1(5) . . ?
F55 B54 F58 109.4(5) . . ?
F56 B54 F58 108.7(6) . . ?
F57 B54 F55 111.0(6) . . ?
F57 B54 F56 108.7(5) . . ?
F57 B54 F58 109.9(5) . . ?
F60A B59 F61A 105.7(8) . . ?
F60A B59 F63A 106.1(9) . . ?
F62A B59 F60A 117.8(11) . . ?
F62A B59 F61A 108.6(10) . . ?
F62A B59 F63A 113.5(11) . . ?
F63A B59 F61A 104.1(9) . . ?
F60B B59 F62B 102.9(9) . . ?
F61B B59 F60B 116.2(10) . . ?
F61B B59 F62B 103.3(9) . . ?
F61B B59 F63B 117.6(10) . . ?
F63B B59 F60B 111.2(10) . . ?
F63B B59 F62B 103.1(9) . . ?
F60C B59 F61C 103.3(9) . . ?
F62C B59 F60C 116.8(11) . . ?
F62C B59 F61C 109.4(11) . . ?
F62C B59 F63C 111.9(11) . . ?
F63C B59 F60C 108.4(10) . . ?
F63C B59 F61C 106.3(9) . . ?
F65 B64 F66 110.7(6) . . ?
F65 B64 F67 110.1(5) . . ?
F65 B64 F68 108.1(5) . . ?
F66 B64 F67 109.8(5) . . ?
F66 B64 F68 108.5(5) . . ?
F67 B64 F68 109.6(5) . . ?
F71A B69A F70 111.4(9) . . ?
F71A B69A F72A 105.6(9) . . ?
F72A B69A F70 111.4(10) . . ?
F73A B69A F70 115.1(9) . . ?
F73A B69A F71A 103.7(11) . . ?
F73A B69A F72A 109.0(9) . . ?
F70 B69B F71B 99.3(13) . . ?
F70 B69B F72B 108.7(16) . . ?
F70 B69B F73B 93.2(12) . . ?
F72B B69B F71B 114.6(14) . . ?
F72B B69B F73B 117.3(15) . . ?
F73B B69B F71B 118.6(16) . . ?
F75A B74A F76A 112.0(14) . . ?
F75A B74A F77A 111.2(14) . . ?
F75A B74A F78A 112.7(14) . . ?
F76A B74A F77A 106.0(13) . . ?
F78A B74A F76A 107.4(12) . . ?
F78A B74A F77A 107.3(14) . . ?
F76B B74A F75B 109.7(16) . . ?
F76B B74A F78B 109.7(16) . . ?
F75B B74A F78B 100.5(12) . . ?
F77B B74A F76B 111.9(16) . . ?
F77B B74A F75B 112.7(16) . . ?
F77B B74A F78B 111.8(16) . . ?
F75C B74C F76C 110.0(15) . . ?
F75C B74C F77C 106.3(14) . . ?
F77C B74C F76C 104.3(14) . . ?
F78C B74C F75C 113.6(15) . . ?
F78C B74C F76C 111.9(15) . . ?
F78C B74C F77C 110.2(15) . . ?
F80 B79 F81 113.1(7) . . ?
F80 B79 F82 111.4(6) . . ?
F80 B79 F83 106.1(6) . . ?
F81 B79 F82 110.3(6) . . ?
F81 B79 F83 108.0(7) . . ?
F82 B79 F83 107.7(6) . . ?
F86 B84 F85 108.5(8) . . ?
F86 B84 F87 108.1(6) . . ?
F87 B84 F85 109.0(6) . . ?
F88 B84 F85 110.1(6) . . ?
F88 B84 F86 110.6(6) . . ?
F88 B84 F87 110.6(8) . . ?
F91 B89 F90 111.0(6) . . ?
F92 B89 F90 108.1(5) . . ?
F92 B89 F91 110.4(5) . . ?
F92 B89 F93 108.6(6) . . ?
F93 B89 F90 109.2(6) . . ?
F93 B89 F91 109.5(5) . . ?
H94A C94 H94A 180.0 . 3_565 ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 3_565 3_565 ?
H94A C94 H94B 70.5 . 3_565 ?
H94A C94 H94C 70.5 . 3_565 ?
H94A C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 3_565 3_565 ?
H94B C94 H94A 70.5 . 3_565 ?
H94B C94 H94B 180.0 . 3_565 ?
H94B C94 H94C 109.5 3_565 3_565 ?
H94B C94 H94C 70.5 . 3_565 ?
H94B C94 H94C 109.5 . . ?
H94C C94 H94A 70.5 . 3_565 ?
H94C C94 H94B 70.5 . 3_565 ?
H94C C94 H94C 180.0 . 3_565 ?
C95 C94 H94A 70.5(5) . 3_565 ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94B 70.5(6) . 3_565 ?
C95 C94 H94C 70.5(6) . 3_565 ?
C95 C94 H94C 109.5 . . ?
C94 C95 H94A 37.9(5) . 3_565 ?
C94 C95 H94B 37.9(5) . 3_565 ?
C94 C95 H94C 37.9(5) . 3_565 ?
H94A C95 H94B 64.2 3_565 3_565 ?
H94A C95 H94C 64.2 3_565 3_565 ?
H94B C95 H94C 64.2 3_565 3_565 ?
N96 C95 C94 178.1(17) . . ?
N96 C95 H94A 141.2(16) . 3_565 ?
N96 C95 H94B 141.1(18) . 3_565 ?
N96 C95 H94C 144.1(16) . 3_565 ?
H97A C97A H97B 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
C98A C97A H97A 109.5 . . ?
C98A C97A H97B 109.5 . . ?
C98A C97A H97C 109.5 . . ?
N99A C98A C97A 176.9(16) . . ?
H97D C97B H97E 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C98B C97B H97D 109.5 . . ?
C98B C97B H97E 109.5 . . ?
C98B C97B H97F 109.5 . . ?
N99B C98B C97B 176(3) . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
N102 C101 C100 178.5(14) . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C104 C103 H10D 109.5 . . ?
C104 C103 H10E 109.5 . . ?
C104 C103 H10F 109.5 . . ?
N105 C104 C103 175.1(13) . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C107 C106 H10G 109.5 . . ?
C107 C106 H10H 109.5 . . ?
C107 C106 H10I 109.5 . . ?
N108 C107 C106 178.3(14) . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C110 C109 H10J 109.5 . . ?
C110 C109 H10K 109.5 . . ?
C110 C109 H10L 109.5 . . ?
N111 C110 C109 178.6(19) . . ?
H12E C12E H12F 109.5 . . ?
H12E C12E H12G 109.5 . . ?
H12F C12E H12G 109.5 . . ?
C13E C12E H12E 109.5 . . ?
C13E C12E H12F 109.5 . . ?
C13E C12E H12G 109.5 . . ?
N14E C13E C12E 175(3) . . ?
H12H C12F H12I 109.5 . . ?
H12H C12F H12J 109.5 . . ?
H12I C12F H12J 109.5 . . ?
C13F C12F H12H 109.5 . . ?
C13F C12F H12I 109.5 . . ?
C13F C12F H12J 109.5 . . ?
N14F C13F C12F 163(4) . . ?
H12K C12G H12L 109.5 . . ?
H12K C12G H12M 109.5 . . ?
H12L C12G H12M 109.5 . . ?
C13G C12G H12K 109.5 . . ?
C13G C12G H12L 109.5 . . ?
C13G C12G H12M 109.5 . . ?
N14G C13G C12G 168(4) . . ?
H15A C15E H15B 109.5 . . ?
H15A C15E H15C 109.5 . . ?
H15B C15E H15C 109.5 . . ?
C16E C15E H15A 109.5 . . ?
C16E C15E H15B 109.5 . . ?
C16E C15E H15C 109.5 . . ?
C15E C16E H16E 109.2 . . ?
C15E C16E H16F 109.2 . . ?
H16E C16E H16F 107.9 . . ?
O17E C16E C15E 112(2) . . ?
O17E C16E H16E 109.2 . . ?
O17E C16E H16F 109.2 . . ?
C18E O17E C16E 113(2) . . ?
O17E C18E H18A 109.5 . . ?
O17E C18E H18B 109.5 . . ?
O17E C18E C19E 110.5(19) . . ?
H18A C18E H18B 108.1 . . ?
C19E C18E H18A 109.5 . . ?
C19E C18E H18B 109.5 . . ?
C18E C19E H19A 109.5 . . ?
C18E C19E H19B 109.5 . . ?
C18E C19E H19C 109.5 . . ?
H19A C19E H19B 109.5 . . ?
H19A C19E H19C 109.5 . . ?
H19B C19E H19C 109.5 . . ?
H15D C15F H15E 109.5 . . ?
H15D C15F H15F 109.5 . . ?
H15E C15F H15F 109.5 . . ?
C16F C15F H15D 109.5 . . ?
C16F C15F H15E 109.5 . . ?
C16F C15F H15F 109.5 . . ?
C15F C16F H16G 109.1 . . ?
C15F C16F H16H 109.1 . . ?
H16G C16F H16H 107.9 . . ?
O17F C16F C15F 112(2) . . ?
O17F C16F H16G 109.1 . . ?
O17F C16F H16H 109.1 . . ?
C18F O17F C16F 115(2) . . ?
O17F C18F H18C 107.8 . . ?
O17F C18F H18D 107.8 . . ?
O17F C18F C19F 118(3) . . ?
H18C C18F H18D 107.1 . . ?
C19F C18F H18C 107.8 . . ?
C19F C18F H18D 107.8 . . ?
C18F C19F H19D 109.5 . . ?
C18F C19F H19E 109.5 . . ?
C18F C19F H19F 109.5 . . ?
H19D C19F H19E 109.5 . . ?
H19D C19F H19F 109.5 . . ?
H19E C19F H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1A N2A C3A C4A -167.6(6) . . . . ?
Fe1A N2A C3A C8A 10.7(8) . . . . ?
Fe1A N2A C7A C6A 162.8(6) . . . . ?
Fe1A N2A C7A C18A -10.7(8) . . . . ?
Fe1A N9A C10A C11A -38.4(8) . . . . ?
Fe1A N9A C10A C15A 140.3(5) . . . . ?
Fe1A N19A C20A C21A -33.7(9) . . . . ?
Fe1A N19A C20A C25A 144.4(6) . . . . ?
Fe1A N28A C29A C30A 174.1(6) . . . . ?
Fe1A N28A C29A C34A -6.7(9) . . . . ?
Fe1A N28A C33A C32A -173.9(6) . . . . ?
Fe1A N28A C33A C44A 3.6(8) . . . . ?
Fe1A N35A C36A C37A -42.4(8) . . . . ?
Fe1A N35A C36A C41A 135.6(6) . . . . ?
Fe1A N45A C46A C47A -29.1(8) . . . . ?
Fe1A N45A C46A C51A 148.7(5) . . . . ?
N2A C3A C4A C5A 0.4(12) . . . . ?
N2A C3A C8A N9A -25.8(9) . . . . ?
N2A C3A C8A C17A 151.4(7) . . . . ?
N2A C7A C18A N19A -15.6(9) . . . . ?
N2A C7A C18A C27A 167.8(7) . . . . ?
C3A N2A C7A C6A -7.4(11) . . . . ?
C3A N2A C7A C18A 179.1(6) . . . . ?
C3A C4A C5A C6A 1.8(14) . . . . ?
C3A C8A N9A Fe1A 26.3(7) . . . . ?
C3A C8A N9A C10A 178.2(6) . . . . ?
C3A C8A C17A C16A -170.8(7) . . . . ?
C4A C3A C8A N9A 152.5(7) . . . . ?
C4A C3A C8A C17A -30.3(11) . . . . ?
C4A C5A C6A C7A -6.6(14) . . . . ?
C5A C6A C7A N2A 9.2(12) . . . . ?
C5A C6A C7A C18A -178.1(8) . . . . ?
C6A C7A C18A N19A 171.4(7) . . . . ?
C6A C7A C18A C27A -5.1(12) . . . . ?
C7A N2A C3A C4A 2.5(11) . . . . ?
C7A N2A C3A C8A -179.2(6) . . . . ?
C7A C18A N19A Fe1A 30.7(8) . . . . ?
C7A C18A N19A C20A -175.3(6) . . . . ?
C7A C18A C27A C26A 180.0(8) . . . . ?
C8A C3A C4A C5A -177.9(8) . . . . ?
C8A N9A C10A C11A 174.3(6) . . . . ?
C8A N9A C10A C15A -7.1(9) . . . . ?
N9A C8A C17A C16A 6.2(12) . . . . ?
N9A C10A C11A C12A 176.2(6) . . . . ?
N9A C10A C15A C14A -174.6(7) . . . . ?
N9A C10A C15A C16A 6.4(10) . . . . ?
C10A C11A C12A C13A -0.1(11) . . . . ?
C10A C15A C16A C17A 0.7(12) . . . . ?
C11A C10A C15A C14A 4.0(10) . . . . ?
C11A C10A C15A C16A -175.0(7) . . . . ?
C11A C12A C13A C14A 1.1(12) . . . . ?
C12A C13A C14A C15A 0.5(12) . . . . ?
C13A C14A C15A C10A -3.0(11) . . . . ?
C13A C14A C15A C16A 176.0(8) . . . . ?
C14A C15A C16A C17A -178.2(8) . . . . ?
C15A C10A C11A C12A -2.4(10) . . . . ?
C15A C16A C17A C8A -6.8(13) . . . . ?
C17A C8A N9A Fe1A -151.1(6) . . . . ?
C17A C8A N9A C10A 0.8(10) . . . . ?
C18A N19A C20A C21A 175.9(7) . . . . ?
C18A N19A C20A C25A -6.0(10) . . . . ?
N19A C18A C27A C26A 3.8(13) . . . . ?
N19A C20A C21A C22A 176.7(8) . . . . ?
N19A C20A C25A C24A -179.0(8) . . . . ?
N19A C20A C25A C26A 6.0(12) . . . . ?
C20A C21A C22A C23A 0.8(15) . . . . ?
C20A C25A C26A C27A -1.0(15) . . . . ?
C21A C20A C25A C24A -0.8(13) . . . . ?
C21A C20A C25A C26A -175.9(9) . . . . ?
C21A C22A C23A C24A 1.9(16) . . . . ?
C22A C23A C24A C25A -4.2(17) . . . . ?
C23A C24A C25A C20A 3.6(16) . . . . ?
C23A C24A C25A C26A 178.4(11) . . . . ?
C24A C25A C26A C27A -175.8(10) . . . . ?
C25A C20A C21A C22A -1.3(13) . . . . ?
C25A C26A C27A C18A -3.7(14) . . . . ?
C27A C18A N19A Fe1A -152.9(7) . . . . ?
C27A C18A N19A C20A 1.1(11) . . . . ?
N28A C29A C30A C31A -0.8(13) . . . . ?
N28A C29A C34A N35A -18.2(10) . . . . ?
N28A C29A C34A C43A 157.1(8) . . . . ?
N28A C33A C44A N45A -18.0(9) . . . . ?
N28A C33A C44A C53A 159.8(7) . . . . ?
C29A N28A C33A C32A -1.1(11) . . . . ?
C29A N28A C33A C44A 176.4(6) . . . . ?
C29A C30A C31A C32A -0.1(15) . . . . ?
C29A C34A N35A Fe1A 30.8(7) . . . . ?
C29A C34A N35A C36A -178.1(6) . . . . ?
C29A C34A C43A C42A -172.9(9) . . . . ?
C30A C29A C34A N35A 160.9(8) . . . . ?
C30A C29A C34A C43A -23.8(13) . . . . ?
C30A C31A C32A C33A 0.3(15) . . . . ?
C31A C32A C33A N28A 0.3(13) . . . . ?
C31A C32A C33A C44A -177.0(8) . . . . ?
C32A C33A C44A N45A 159.5(8) . . . . ?
C32A C33A C44A C53A -22.8(12) . . . . ?
C33A N28A C29A C30A 1.4(11) . . . . ?
C33A N28A C29A C34A -179.5(6) . . . . ?
C33A C44A N45A Fe1A 22.6(7) . . . . ?
C33A C44A N45A C46A 179.4(6) . . . . ?
C33A C44A C53A C52A -174.8(8) . . . . ?
C34A C29A C30A C31A -179.8(8) . . . . ?
C34A N35A C36A C37A 171.2(7) . . . . ?
C34A N35A C36A C41A -10.8(10) . . . . ?
N35A C34A C43A C42A 2.1(14) . . . . ?
N35A C36A C37A C38A 176.1(7) . . . . ?
N35A C36A C41A C40A -174.9(7) . . . . ?
N35A C36A C41A C42A 6.6(12) . . . . ?
C36A C37A C38A C39A -0.8(11) . . . . ?
C36A C41A C42A C43A 2.3(14) . . . . ?
C37A C36A C41A C40A 3.1(12) . . . . ?
C37A C36A C41A C42A -175.4(8) . . . . ?
C37A C38A C39A C40A 2.4(13) . . . . ?
C38A C39A C40A C41A -1.2(14) . . . . ?
C39A C40A C41A C36A -1.6(14) . . . . ?
C39A C40A C41A C42A 176.8(10) . . . . ?
C40A C41A C42A C43A -176.1(10) . . . . ?
C41A C36A C37A C38A -2.0(11) . . . . ?
C41A C42A C43A C34A -6.4(15) . . . . ?
C43A C34A N35A Fe1A -144.6(7) . . . . ?
C43A C34A N35A C36A 6.5(11) . . . . ?
C44A N45A C46A C47A 176.4(6) . . . . ?
C44A N45A C46A C51A -5.8(9) . . . . ?
N45A C44A C53A C52A 2.7(12) . . . . ?
N45A C46A C47A C48A 174.4(7) . . . . ?
N45A C46A C51A C50A -172.9(7) . . . . ?
N45A C46A C51A C52A 5.4(10) . . . . ?
C46A C47A C48A C49A -0.3(14) . . . . ?
C46A C51A C52A C53A -1.0(13) . . . . ?
C47A C46A C51A C50A 4.9(11) . . . . ?
C47A C46A C51A C52A -176.7(7) . . . . ?
C47A C48A C49A C50A 2.9(18) . . . . ?
C48A C49A C50A C51A -1.3(18) . . . . ?
C49A C50A C51A C46A -2.6(14) . . . . ?
C49A C50A C51A C52A 179.2(10) . . . . ?
C50A C51A C52A C53A 177.2(9) . . . . ?
C51A C46A C47A C48A -3.5(11) . . . . ?
C51A C52A C53A C44A -2.9(14) . . . . ?
C53A C44A N45A Fe1A -155.2(6) . . . . ?
C53A C44A N45A C46A 1.7(10) . . . . ?
Fe1B N2B C3B C4B 176.0(5) . . . . ?
Fe1B N2B C3B C8B -3.8(8) . . . . ?
Fe1B N2B C7B C6B -177.5(5) . . . . ?
Fe1B N2B C7B C18B -0.3(7) . . . . ?
Fe1B N9B C10B C11B -33.8(8) . . . . ?
Fe1B N9B C10B C15B 146.6(5) . . . . ?
Fe1B N19B C20B C21B -38.2(8) . . . . ?
Fe1B N19B C20B C25B 143.8(5) . . . . ?
Fe1B N28B C29B C30B 179.7(8) . . . . ?
Fe1B N28B C29B C34B -0.9(12) . . . . ?
Fe1B N28B C33B C32B 177.7(8) . . . . ?
Fe1B N28B C33B C44B -2.0(12) . . . . ?
Fe1B N35B C36B C37B -40.8(14) . . . . ?
Fe1B N35B C36B C41B 140.5(10) . . . . ?
Fe1B N45B C46B C47B -32.2(13) . . . . ?
Fe1B N45B C46B C51B 145.5(9) . . . . ?
Fe1B N28E C29E C30E 177.0(16) . . . . ?
Fe1B N28E C29E C34E -1(2) . . . . ?
Fe1B N28E C33E C32E -178.4(13) . . . . ?
Fe1B N28E C33E C44E 6(2) . . . . ?
Fe1B N35E C34E C29E 32.2(11) . . . . ?
Fe1B N35E C34E C43E -143.6(7) . . . . ?
Fe1B N35E C36E C41E 138.6(7) . . . . ?
Fe1B N35E C36E C37E -41.4(7) . . . . ?
Fe1B N45E C44E C33E 34.1(11) . . . . ?
Fe1B N45E C44E C53E -149.4(6) . . . . ?
Fe1B N45E C46E C51E 143.8(7) . . . . ?
Fe1B N45E C46E C47E -36.2(7) . . . . ?
N2B C3B C4B C5B 2.3(12) . . . . ?
N2B C3B C8B N9B -16.3(9) . . . . ?
N2B C3B C8B C17B 163.6(7) . . . . ?
N2B C7B C18B N19B -20.1(8) . . . . ?
N2B C7B C18B C27B 157.6(6) . . . . ?
C3B N2B C7B C6B 0.4(9) . . . . ?
C3B N2B C7B C18B 177.5(6) . . . . ?
C3B C4B C5B C6B -1.3(13) . . . . ?
C3B C8B N9B Fe1B 26.4(7) . . . . ?
C3B C8B N9B C10B -178.6(6) . . . . ?
C3B C8B C17B C16B -177.1(8) . . . . ?
C4B C3B C8B N9B 163.9(7) . . . . ?
C4B C3B C8B C17B -16.1(12) . . . . ?
C4B C5B C6B C7B -0.1(12) . . . . ?
C5B C6B C7B N2B 0.6(11) . . . . ?
C5B C6B C7B C18B -176.2(7) . . . . ?
C6B C7B C18B N19B 157.0(6) . . . . ?
C6B C7B C18B C27B -25.4(10) . . . . ?
C7B N2B C3B C4B -1.8(10) . . . . ?
C7B N2B C3B C8B 178.4(6) . . . . ?
C7B C18B N19B Fe1B 28.2(6) . . . . ?
C7B C18B N19B C20B -177.6(5) . . . . ?
C7B C18B C27B C26B -177.3(6) . . . . ?
C8B C3B C4B C5B -177.9(7) . . . . ?
C8B N9B C10B C11B 174.7(6) . . . . ?
C8B N9B C10B C15B -4.8(9) . . . . ?
N9B C8B C17B C16B 2.9(12) . . . . ?
N9B C10B C11B C12B 177.5(7) . . . . ?
N9B C10B C15B C14B -178.2(7) . . . . ?
N9B C10B C15B C16B 3.9(11) . . . . ?
C10B C11B C12B C13B 2.1(12) . . . . ?
C10B C15B C16B C17B 0.5(13) . . . . ?
C11B C10B C15B C14B 2.2(11) . . . . ?
C11B C10B C15B C16B -175.7(7) . . . . ?
C11B C12B C13B C14B -0.8(13) . . . . ?
C12B C13B C14B C15B 0.2(13) . . . . ?
C13B C14B C15B C10B -0.9(12) . . . . ?
C13B C14B C15B C16B 176.9(8) . . . . ?
C14B C15B C16B C17B -177.3(8) . . . . ?
C15B C10B C11B C12B -2.9(11) . . . . ?
C15B C16B C17B C8B -3.8(13) . . . . ?
C17B C8B N9B Fe1B -153.5(6) . . . . ?
C17B C8B N9B C10B 1.5(10) . . . . ?
C18B N19B C20B C21B 171.6(6) . . . . ?
C18B N19B C20B C25B -6.4(9) . . . . ?
N19B C18B C27B C26B 0.1(10) . . . . ?
N19B C20B C21B C22B 180.0(6) . . . . ?
N19B C20B C25B C24B -178.0(7) . . . . ?
N19B C20B C25B C26B 3.2(10) . . . . ?
C20B C21B C22B C23B -1.0(11) . . . . ?
C20B C25B C26B C27B 1.9(11) . . . . ?
C21B C20B C25B C24B 4.0(10) . . . . ?
C21B C20B C25B C26B -174.8(7) . . . . ?
C21B C22B C23B C24B 2.0(13) . . . . ?
C22B C23B C24B C25B 0.1(14) . . . . ?
C23B C24B C25B C20B -3.1(12) . . . . ?
C23B C24B C25B C26B 175.7(8) . . . . ?
C24B C25B C26B C27B -176.9(8) . . . . ?
C25B C20B C21B C22B -2.1(10) . . . . ?
C25B C26B C27B C18B -3.5(11) . . . . ?
C27B C18B N19B Fe1B -149.4(5) . . . . ?
C27B C18B N19B C20B 4.8(9) . . . . ?
N28B C29B C30B C31B 1.1(19) . . . . ?
N28B C29B C34B N35B -17.8(13) . . . . ?
N28B C29B C34B C43B 157.9(10) . . . . ?
N28B C33B C44B N45B -17.7(14) . . . . ?
N28B C33B C44B C53B 158.9(11) . . . . ?
C29B N28B C33B C32B -1.9(16) . . . . ?
C29B N28B C33B C44B 178.4(9) . . . . ?
C29B C30B C31B C32B 1(2) . . . . ?
C29B C34B N35B Fe1B 26.4(12) . . . . ?
C29B C34B N35B C36B -178.5(10) . . . . ?
C29B C34B C43B C42B -171.5(11) . . . . ?
C30B C29B C34B N35B 161.6(11) . . . . ?
C30B C29B C34B C43B -22.7(17) . . . . ?
C30B C31B C32B C33B -4(2) . . . . ?
C31B C32B C33B N28B 4.0(18) . . . . ?
C31B C32B C33B C44B -176.3(12) . . . . ?
C32B C33B C44B N45B 162.6(11) . . . . ?
C32B C33B C44B C53B -20.8(18) . . . . ?
C33B N28B C29B C30B -0.7(16) . . . . ?
C33B N28B C29B C34B 178.7(9) . . . . ?
C33B C44B N45B Fe1B 27.6(11) . . . . ?
C33B C44B N45B C46B -176.2(9) . . . . ?
C33B C44B C53B C52B -176.0(13) . . . . ?
C34B C29B C30B C31B -178.3(12) . . . . ?
C34B N35B C36B C37B 166.6(11) . . . . ?
C34B N35B C36B C41B -12.1(16) . . . . ?
N35B C34B C43B C42B 3.8(17) . . . . ?
N35B C36B C37B C38B 174.9(11) . . . . ?
N35B C36B C41B C40B -173.8(12) . . . . ?
N35B C36B C41B C42B 8.5(18) . . . . ?
C36B C37B C38B C39B 0.0(19) . . . . ?
C36B C41B C42B C43B 1.3(19) . . . . ?
C37B C36B C41B C40B 7.5(19) . . . . ?
C37B C36B C41B C42B -170.1(12) . . . . ?
C37B C38B C39B C40B 5(2) . . . . ?
C38B C39B C40B C41B -4(2) . . . . ?
C39B C40B C41B C36B -1.9(19) . . . . ?
C39B C40B C41B C42B 175.8(12) . . . . ?
C40B C41B C42B C43B -176.3(12) . . . . ?
C41B C36B C37B C38B -6.4(19) . . . . ?
C41B C42B C43B C34B -7.3(18) . . . . ?
C43B C34B N35B Fe1B -149.0(9) . . . . ?
C43B C34B N35B C36B 6.1(16) . . . . ?
C44B N45B C46B C47B 173.5(10) . . . . ?
C44B N45B C46B C51B -8.8(15) . . . . ?
N45B C44B C53B C52B 0.5(19) . . . . ?
N45B C46B C47B C48B 178.3(10) . . . . ?
N45B C46B C51B C50B -175.8(11) . . . . ?
N45B C46B C51B C52B 3.1(17) . . . . ?
C46B C47B C48B C49B -1.2(19) . . . . ?
C46B C51B C52B C53B 5(2) . . . . ?
C47B C46B C51B C50B 1.9(18) . . . . ?
C47B C46B C51B C52B -179.2(12) . . . . ?
C47B C48B C49B C50B -1(2) . . . . ?
C48B C49B C50B C51B 3(2) . . . . ?
C49B C50B C51B C46B -4(2) . . . . ?
C49B C50B C51B C52B 177.4(14) . . . . ?
C50B C51B C52B C53B -176.5(15) . . . . ?
C51B C46B C47B C48B 0.6(17) . . . . ?
C51B C52B C53B C44B -7(2) . . . . ?
C53B C44B N45B Fe1B -149.1(9) . . . . ?
C53B C44B N45B C46B 7.1(16) . . . . ?
N28E C29E C30E C31E 0(3) . . . . ?
N28E C29E C34E N35E -22.5(19) . . . . ?
N28E C29E C34E C43E 153.1(12) . . . . ?
N28E C33E C44E N45E -28.6(19) . . . . ?
N28E C33E C44E C53E 155.1(12) . . . . ?
C29E N28E C33E C32E -2(3) . . . . ?
C29E N28E C33E C44E -177.7(16) . . . . ?
C29E C30E C31E C32E 1(4) . . . . ?
C29E C34E C43E C42E -175.5(13) . . . . ?
C30E C29E C34E N35E 159.2(16) . . . . ?
C30E C29E C34E C43E -25(2) . . . . ?
C30E C31E C32E C33E -3(3) . . . . ?
C31E C32E C33E N28E 3(3) . . . . ?
C31E C32E C33E C44E 178.2(19) . . . . ?
C32E C33E C44E N45E 156.2(18) . . . . ?
C32E C33E C44E C53E -20(3) . . . . ?
C33E N28E C29E C30E 0(3) . . . . ?
C33E N28E C29E C34E -178.0(15) . . . . ?
C33E C44E C53E C52E 176.2(13) . . . . ?
N35E C34E C43E C42E 0.0 . . . . ?
N35E C36E C37E C38E 180.0 . . . . ?
C34E C29E C30E C31E 178(2) . . . . ?
C34E N35E C36E C41E 0.0 . . . . ?
C34E N35E C36E C37E 180.0 . . . . ?
C34E C43E C42E C41E 0.0 . . . . ?
C43E C42E C41E C36E 0.0 . . . . ?
C43E C42E C41E C40E 180.0 . . . . ?
C42E C41E C36E N35E 0.0 . . . . ?
C42E C41E C36E C37E 180.0 . . . . ?
C42E C41E C40E C39E 180.0 . . . . ?
C41E C36E C37E C38E 0.0 . . . . ?
C36E N35E C34E C29E 175.8(12) . . . . ?
C36E N35E C34E C43E 0.0 . . . . ?
C36E C41E C40E C39E 0.0 . . . . ?
C36E C37E C38E C39E 0.0 . . . . ?
C37E C38E C39E C40E 0.0 . . . . ?
C38E C39E C40E C41E 0.0 . . . . ?
C40E C41E C36E N35E 180.0 . . . . ?
C40E C41E C36E C37E 0.0 . . . . ?
N45E C44E C53E C52E 0.0 . . . . ?
N45E C46E C47E C48E 180.0 . . . . ?
C44E N45E C46E C51E 0.0 . . . . ?
C44E N45E C46E C47E 180.0 . . . . ?
C44E C53E C52E C51E 0.0 . . . . ?
C53E C52E C51E C46E 0.0 . . . . ?
C53E C52E C51E C50E 180.0 . . . . ?
C52E C51E C46E N45E 0.0 . . . . ?
C52E C51E C46E C47E 180.0 . . . . ?
C52E C51E C50E C49E 180.0 . . . . ?
C51E C46E C47E C48E 0.0 . . . . ?
C46E N45E C44E C33E -176.5(12) . . . . ?
C46E N45E C44E C53E 0.0 . . . . ?
C46E C51E C50E C49E 0.0 . . . . ?
C46E C47E C48E C49E 0.0 . . . . ?
C47E C48E C49E C50E 0.0 . . . . ?
C48E C49E C50E C51E 0.0 . . . . ?
C50E C51E C46E N45E 180.0 . . . . ?
C50E C51E C46E C47E 0.0 . . . . ?
Fe1C N2C C3C C4C 177.3(5) . . . . ?
Fe1C N2C C3C C8C -1.6(7) . . . . ?
Fe1C N2C C7C C6C -177.8(6) . . . . ?
Fe1C N2C C7C C18C 2.4(8) . . . . ?
Fe1C N9C C10C C11C 37.5(7) . . . . ?
Fe1C N9C C10C C15C -140.9(5) . . . . ?
Fe1C N19C C20C C21C 31.4(8) . . . . ?
Fe1C N19C C20C C25C -148.9(5) . . . . ?
Fe1C N28C C29C C30C 175.0(5) . . . . ?
Fe1C N28C C29C C34C -3.2(7) . . . . ?
Fe1C N28C C33C C32C -173.9(4) . . . . ?
Fe1C N28C C33C C44C 8.2(7) . . . . ?
Fe1C N35C C36C C37C 35.4(10) . . . . ?
Fe1C N35C C36C C41C -144.0(6) . . . . ?
Fe1C N45C C46C C47C 26.6(8) . . . . ?
Fe1C N45C C46C C51C -154.8(5) . . . . ?
N2C C3C C4C C5C 1.2(11) . . . . ?
N2C C3C C8C N9C 19.8(8) . . . . ?
N2C C3C C8C C17C -156.8(6) . . . . ?
N2C C7C C18C N19C 15.8(9) . . . . ?
N2C C7C C18C C27C -162.9(7) . . . . ?
C3C N2C C7C C6C 0.6(10) . . . . ?
C3C N2C C7C C18C -179.2(6) . . . . ?
C3C C4C C5C C6C -0.9(13) . . . . ?
C3C C8C N9C Fe1C -26.3(6) . . . . ?
C3C C8C N9C C10C -178.8(5) . . . . ?
C3C C8C C17C C16C 171.7(7) . . . . ?
C4C C3C C8C N9C -159.1(7) . . . . ?
C4C C3C C8C C17C 24.3(10) . . . . ?
C4C C5C C6C C7C 0.4(13) . . . . ?
C5C C6C C7C N2C -0.3(12) . . . . ?
C5C C6C C7C C18C 179.5(8) . . . . ?
C6C C7C C18C N19C -164.0(7) . . . . ?
C6C C7C C18C C27C 17.3(11) . . . . ?
C7C N2C C3C C4C -1.1(10) . . . . ?
C7C N2C C3C C8C 180.0(6) . . . . ?
C7C C18C N19C Fe1C -24.0(7) . . . . ?
C7C C18C N19C C20C 177.5(6) . . . . ?
C7C C18C C27C C26C 177.6(7) . . . . ?
C8C C3C C4C C5C -179.9(7) . . . . ?
C8C N9C C10C C11C -173.6(5) . . . . ?
C8C N9C C10C C15C 8.0(9) . . . . ?
N9C C8C C17C C16C -4.6(11) . . . . ?
N9C C10C C11C C12C -175.5(6) . . . . ?
N9C C10C C15C C14C 174.1(6) . . . . ?
N9C C10C C15C C16C -6.7(10) . . . . ?
C10C C11C C12C C13C 1.8(10) . . . . ?
C10C C15C C16C C17C -0.4(12) . . . . ?
C11C C10C C15C C14C -4.2(10) . . . . ?
C11C C10C C15C C16C 174.9(6) . . . . ?
C11C C12C C13C C14C -5.4(11) . . . . ?
C12C C13C C14C C15C 4.0(12) . . . . ?
C13C C14C C15C C10C 0.8(12) . . . . ?
C13C C14C C15C C16C -178.3(8) . . . . ?
C14C C15C C16C C17C 178.7(8) . . . . ?
C15C C10C C11C C12C 2.9(9) . . . . ?
C15C C16C C17C C8C 5.8(12) . . . . ?
C17C C8C N9C Fe1C 150.2(5) . . . . ?
C17C C8C N9C C10C -2.3(9) . . . . ?
C18C N19C C20C C21C -173.5(6) . . . . ?
C18C N19C C20C C25C 6.2(9) . . . . ?
N19C C18C C27C C26C -1.0(11) . . . . ?
N19C C20C C21C C22C -178.1(6) . . . . ?
N19C C20C C25C C24C 178.3(6) . . . . ?
N19C C20C C25C C26C -3.9(10) . . . . ?
C20C C21C C22C C23C -0.9(11) . . . . ?
C20C C25C C26C C27C -0.9(11) . . . . ?
C21C C20C C25C C24C -2.0(10) . . . . ?
C21C C20C C25C C26C 175.8(7) . . . . ?
C21C C22C C23C C24C -0.4(12) . . . . ?
C22C C23C C24C C25C 0.6(12) . . . . ?
C23C C24C C25C C20C 0.7(11) . . . . ?
C23C C24C C25C C26C -177.0(7) . . . . ?
C24C C25C C26C C27C 176.8(7) . . . . ?
C25C C20C C21C C22C 2.2(10) . . . . ?
C25C C26C C27C C18C 3.3(12) . . . . ?
C27C C18C N19C Fe1C 154.7(6) . . . . ?
C27C C18C N19C C20C -3.8(10) . . . . ?
N28C C29C C30C C31C -1.0(10) . . . . ?
N28C C29C C34C N35C 22.3(8) . . . . ?
N28C C29C C34C C43C -156.1(7) . . . . ?
N28C C33C C44C N45C 10.7(8) . . . . ?
N28C C33C C44C C53C -168.3(6) . . . . ?
C29C N28C C33C C32C 2.1(9) . . . . ?
C29C N28C C33C C44C -175.8(5) . . . . ?
C29C C30C C31C C32C 1.8(11) . . . . ?
C29C C34C N35C Fe1C -27.9(7) . . . . ?
C29C C34C N35C C36C 178.8(6) . . . . ?
C29C C34C C43C C42C 177.5(8) . . . . ?
C30C C29C C34C N35C -155.8(6) . . . . ?
C30C C29C C34C C43C 25.9(11) . . . . ?
C30C C31C C32C C33C -0.7(10) . . . . ?
C31C C32C C33C N28C -1.3(9) . . . . ?
C31C C32C C33C C44C 176.4(6) . . . . ?
C32C C33C C44C N45C -167.2(6) . . . . ?
C32C C33C C44C C53C 13.9(10) . . . . ?
C33C N28C C29C C30C -1.0(9) . . . . ?
C33C N28C C29C C34C -179.1(5) . . . . ?
C33C C44C N45C Fe1C -22.0(6) . . . . ?
C33C C44C N45C C46C 175.4(5) . . . . ?
C33C C44C C53C C52C -178.6(7) . . . . ?
C34C C29C C30C C31C 176.9(7) . . . . ?
C34C N35C C36C C37C -175.9(7) . . . . ?
C34C N35C C36C C41C 4.8(10) . . . . ?
N35C C34C C43C C42C -0.7(13) . . . . ?
N35C C36C C37C C38C -176.2(7) . . . . ?
N35C C36C C41C C40C 175.8(8) . . . . ?
N35C C36C C41C C42C -3.1(12) . . . . ?
C36C C37C C38C C39C -0.4(13) . . . . ?
C36C C41C C42C C43C -0.6(14) . . . . ?
C37C C36C C41C C40C -3.5(13) . . . . ?
C37C C36C C41C C42C 177.5(8) . . . . ?
C37C C38C C39C C40C -2.1(17) . . . . ?
C38C C39C C40C C41C 1.9(19) . . . . ?
C39C C40C C41C C36C 0.9(17) . . . . ?
C39C C40C C41C C42C 179.8(11) . . . . ?
C40C C41C C42C C43C -179.4(10) . . . . ?
C41C C36C C37C C38C 3.2(12) . . . . ?
C41C C42C C43C C34C 2.4(14) . . . . ?
C43C C34C N35C Fe1C 150.4(6) . . . . ?
C43C C34C N35C C36C -2.8(10) . . . . ?
C44C N45C C46C C47C -174.2(5) . . . . ?
C44C N45C C46C C51C 4.4(9) . . . . ?
N45C C44C C53C C52C 2.5(11) . . . . ?
N45C C46C C47C C48C -179.8(6) . . . . ?
N45C C46C C51C C50C -178.3(6) . . . . ?
N45C C46C C51C C52C 0.0(10) . . . . ?
C46C C47C C48C C49C -2.9(11) . . . . ?
C46C C51C C52C C53C -3.3(12) . . . . ?
C47C C46C C51C C50C 0.3(10) . . . . ?
C47C C46C C51C C52C 178.6(7) . . . . ?
C47C C48C C49C C50C 2.4(12) . . . . ?
C48C C49C C50C C51C -0.5(13) . . . . ?
C49C C50C C51C C46C -0.8(12) . . . . ?
C49C C50C C51C C52C -179.0(8) . . . . ?
C50C C51C C52C C53C 174.9(8) . . . . ?
C51C C46C C47C C48C 1.6(9) . . . . ?
C51C C52C C53C C44C 2.1(13) . . . . ?
C53C C44C N45C Fe1C 157.0(6) . . . . ?
C53C C44C N45C C46C -5.7(9) . . . . ?
Fe1D N2D C3D C4D -179.5(6) . . . . ?
Fe1D N2D C3D C8D 2.4(8) . . . . ?
Fe1D N2D C7D C6D 179.3(5) . . . . ?
Fe1D N2D C7D C18D 0.5(8) . . . . ?
Fe1D N9D C10D C11D 22.5(8) . . . . ?
Fe1D N9D C10D C15D -158.9(5) . . . . ?
Fe1D N19D C20D C21D 34.6(9) . . . . ?
Fe1D N19D C20D C25D -147.9(5) . . . . ?
Fe1D N28D C29D C30D -177.6(5) . . . . ?
Fe1D N28D C29D C34D 4.3(6) . . . . ?
Fe1D N28D C33D C32D 177.9(4) . . . . ?
Fe1D N28D C33D C44D -0.4(6) . . . . ?
Fe1D N35D C36D C37D 22.7(8) . . . . ?
Fe1D N35D C36D C41D -159.8(5) . . . . ?
Fe1D N45D C46D C47D 30.4(7) . . . . ?
Fe1D N45D C46D C51D -152.8(5) . . . . ?
N2D C3D C4D C5D -2.0(12) . . . . ?
N2D C3D C8D N9D 10.5(9) . . . . ?
N2D C3D C8D C17D -170.4(7) . . . . ?
N2D C7D C18D N19D 16.3(9) . . . . ?
N2D C7D C18D C27D -161.2(7) . . . . ?
C3D N2D C7D C6D -1.5(11) . . . . ?
C3D N2D C7D C18D 179.8(6) . . . . ?
C3D C4D C5D C6D 3.1(14) . . . . ?
C3D C8D N9D Fe1D -17.5(8) . . . . ?
C3D C8D N9D C10D 178.0(6) . . . . ?
C3D C8D C17D C16D 177.3(8) . . . . ?
C4D C3D C8D N9D -167.5(7) . . . . ?
C4D C3D C8D C17D 11.6(12) . . . . ?
C4D C5D C6D C7D -3.3(14) . . . . ?
C5D C6D C7D N2D 2.5(12) . . . . ?
C5D C6D C7D C18D -178.9(8) . . . . ?
C6D C7D C18D N19D -162.4(7) . . . . ?
C6D C7D C18D C27D 20.1(12) . . . . ?
C7D N2D C3D C4D 1.3(11) . . . . ?
C7D N2D C3D C8D -176.8(7) . . . . ?
C7D C18D N19D Fe1D -23.1(7) . . . . ?
C7D C18D N19D C20D 179.0(6) . . . . ?
C7D C18D C27D C26D 174.1(8) . . . . ?
C8D C3D C4D C5D 175.9(8) . . . . ?
C8D N9D C10D C11D -175.1(6) . . . . ?
C8D N9D C10D C15D 3.5(9) . . . . ?
N9D C8D C17D C16D -3.8(13) . . . . ?
N9D C10D C11D C12D -179.3(6) . . . . ?
N9D C10D C15D C14D 178.2(7) . . . . ?
N9D C10D C15D C16D -1.2(11) . . . . ?
C10D C11D C12D C13D 0.0(11) . . . . ?
C10D C15D C16D C17D -3.8(14) . . . . ?
C11D C10D C15D C14D -3.3(10) . . . . ?
C11D C10D C15D C16D 177.3(7) . . . . ?
C11D C12D C13D C14D -0.9(12) . . . . ?
C12D C13D C14D C15D -0.4(13) . . . . ?
C13D C14D C15D C10D 2.5(12) . . . . ?
C13D C14D C15D C16D -178.1(9) . . . . ?
C14D C15D C16D C17D 176.9(9) . . . . ?
C15D C10D C11D C12D 2.1(10) . . . . ?
C15D C16D C17D C8D 6.2(14) . . . . ?
C17D C8D N9D Fe1D 163.4(6) . . . . ?
C17D C8D N9D C10D -1.0(10) . . . . ?
C18D N19D C20D C21D -170.8(6) . . . . ?
C18D N19D C20D C25D 6.7(10) . . . . ?
N19D C18D C27D C26D -3.3(13) . . . . ?
N19D C20D C21D C22D -176.9(7) . . . . ?
N19D C20D C25D C24D 175.6(7) . . . . ?
N19D C20D C25D C26D -3.4(11) . . . . ?
C20D C21D C22D C23D 1.5(11) . . . . ?
C20D C25D C26D C27D -3.3(14) . . . . ?
C21D C20D C25D C24D -6.8(12) . . . . ?
C21D C20D C25D C26D 174.1(7) . . . . ?
C21D C22D C23D C24D -7.5(12) . . . . ?
C22D C23D C24D C25D 6.3(14) . . . . ?
C23D C24D C25D C20D 0.9(14) . . . . ?
C23D C24D C25D C26D 179.9(9) . . . . ?
C24D C25D C26D C27D 177.7(9) . . . . ?
C25D C20D C21D C22D 5.6(11) . . . . ?
C25D C26D C27D C18D 6.6(14) . . . . ?
C27D C18D N19D Fe1D 154.3(6) . . . . ?
C27D C18D N19D C20D -3.5(11) . . . . ?
N28D C29D C30D C31D 0.0(10) . . . . ?
N28D C29D C34D N35D 9.5(7) . . . . ?
N28D C29D C34D C43D -169.7(5) . . . . ?
N28D C33D C44D N45D 16.8(7) . . . . ?
N28D C33D C44D C53D -162.7(6) . . . . ?
C29D N28D C33D C32D -1.2(8) . . . . ?
C29D N28D C33D C44D -179.6(5) . . . . ?
C29D C30D C31D C32D -2.0(11) . . . . ?
C29D C34D N35D Fe1D -17.2(6) . . . . ?
C29D C34D N35D C36D 176.9(5) . . . . ?
C29D C34D C43D C42D -179.6(6) . . . . ?
C30D C29D C34D N35D -168.6(6) . . . . ?
C30D C29D C34D C43D 12.2(9) . . . . ?
C30D C31D C32D C33D 2.3(11) . . . . ?
C31D C32D C33D N28D -0.7(10) . . . . ?
C31D C32D C33D C44D 177.5(6) . . . . ?
C32D C33D C44D N45D -161.4(6) . . . . ?
C32D C33D C44D C53D 19.0(9) . . . . ?
C33D N28D C29D C30D 1.6(9) . . . . ?
C33D N28D C29D C34D -176.6(5) . . . . ?
C33D C44D N45D Fe1D -23.3(6) . . . . ?
C33D C44D N45D C46D 176.0(5) . . . . ?
C33D C44D C53D C52D -178.8(7) . . . . ?
C34D C29D C30D C31D 178.0(6) . . . . ?
C34D N35D C36D C37D -173.9(6) . . . . ?
C34D N35D C36D C41D 3.6(9) . . . . ?
N35D C34D C43D C42D 1.3(10) . . . . ?
N35D C36D C37D C38D -179.4(6) . . . . ?
N35D C36D C41D C40D 179.3(7) . . . . ?
N35D C36D C41D C42D -0.9(10) . . . . ?
C36D C37D C38D C39D -0.5(12) . . . . ?
C36D C41D C42D C43D -1.8(11) . . . . ?
C37D C36D C41D C40D -3.2(10) . . . . ?
C37D C36D C41D C42D 176.7(6) . . . . ?
C37D C38D C39D C40D -1.9(13) . . . . ?
C38D C39D C40D C41D 1.6(13) . . . . ?
C39D C40D C41D C36D 0.9(12) . . . . ?
C39D C40D C41D C42D -178.9(8) . . . . ?
C40D C41D C42D C43D 178.0(7) . . . . ?
C41D C36D C37D C38D 3.0(10) . . . . ?
C41D C42D C43D C34D 1.6(11) . . . . ?
C43D C34D N35D Fe1D 161.9(5) . . . . ?
C43D C34D N35D C36D -3.9(9) . . . . ?
C44D N45D C46D C47D -171.9(5) . . . . ?
C44D N45D C46D C51D 4.9(8) . . . . ?
N45D C44D C53D C52D 1.7(11) . . . . ?
N45D C46D C47D C48D -179.2(6) . . . . ?
N45D C46D C51D C50D -179.0(6) . . . . ?
N45D C46D C51D C52D -2.8(10) . . . . ?
C46D C47D C48D C49D -2.9(10) . . . . ?
C46D C51D C52D C53D 0.1(12) . . . . ?
C47D C46D C51D C50D -2.2(10) . . . . ?
C47D C46D C51D C52D 174.0(7) . . . . ?
C47D C48D C49D C50D 0.0(11) . . . . ?
C48D C49D C50D C51D 1.8(12) . . . . ?
C49D C50D C51D C46D -0.7(12) . . . . ?
C49D C50D C51D C52D -176.6(8) . . . . ?
C50D C51D C52D C53D 176.1(8) . . . . ?
C51D C46D C47D C48D 3.9(9) . . . . ?
C51D C52D C53D C44D 0.5(12) . . . . ?
C53D C44D N45D Fe1D 156.2(5) . . . . ?
C53D C44D N45D C46D -4.4(9) . . . . ?
C15E C16E O17E C18E 81(5) . . . . ?
C16E O17E C18E C19E 167(3) . . . . ?
C15F C16F O17F C18F -86(4) . . . . ?
C16F O17F C18F C19F 162(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
