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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_coneola
_database_code_depnum_ccdc_archive 'CCDC 2074277'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
2-[(2,6-di(pyrazol-1-yl)pyridine)-4-carboxamido]ethyl (R)-lipoate (L2)
;
_chemical_formula_moiety         'C22 H26 N6 O3 S2'
_chemical_formula_sum            'C22 H26 N6 O3 S2'
_chemical_formula_weight         486.61
_chemical_absolute_configuration syn
_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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   5.0813(1)
_cell_length_b                   12.2490(4)
_cell_length_c                   36.8728(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2294.99(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3202
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.17
_cell_measurement_theta_min      4.34
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_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            'pale yellow'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            5883
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.331
_diffrn_reflns_theta_min         3.803
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.969
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.476
_reflns_Friedel_fraction_full    0.677
_reflns_Friedel_fraction_max     0.660
_reflns_number_gt                3607
_reflns_number_total             3894
_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    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.043(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.072
_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)+(0.0343P)²+0.8062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0892
_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, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 N19(H19)
;
_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
N1 N 0.9135(5) 0.3975(2) 0.40098(6) 0.0177(5) Uani 1 1 d . . . . .
C2 C 0.7211(6) 0.4593(3) 0.38743(8) 0.0180(6) Uani 1 1 d . . . . .
C3 C 0.6581(6) 0.5631(3) 0.39975(8) 0.0183(6) Uani 1 1 d . . . . .
H3 H 0.514978 0.602992 0.389820 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8136(6) 0.6059(3) 0.42727(8) 0.0181(6) Uani 1 1 d . . . . .
C5 C 1.0203(6) 0.5442(3) 0.44140(8) 0.0193(6) Uani 1 1 d . . . . .
H5 H 1.132167 0.572211 0.459827 0.023 Uiso 1 1 calc R U . . .
C6 C 1.0553(6) 0.4402(2) 0.42739(8) 0.0171(6) Uani 1 1 d . . . . .
N7 N 0.5785(5) 0.4088(2) 0.35916(6) 0.0193(5) Uani 1 1 d . . . . .
N8 N 0.3744(5) 0.4616(2) 0.34267(7) 0.0243(6) Uani 1 1 d . . . . .
C9 C 0.2837(7) 0.3889(3) 0.31918(9) 0.0259(7) Uani 1 1 d . . . . .
H9 H 0.139727 0.401976 0.303329 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4243(7) 0.2903(3) 0.32038(9) 0.0253(7) Uani 1 1 d . . . . .
H10 H 0.394380 0.226611 0.306279 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6125(7) 0.3057(3) 0.34607(8) 0.0233(7) Uani 1 1 d . . . . .
H11 H 0.742371 0.254538 0.353457 0.028 Uiso 1 1 calc R U . . .
N12 N 1.2514(5) 0.3701(2) 0.44157(7) 0.0177(5) Uani 1 1 d . . . . .
N13 N 1.4064(5) 0.4038(2) 0.46975(7) 0.0220(5) Uani 1 1 d . . . . .
C14 C 1.5680(6) 0.3203(3) 0.47494(8) 0.0224(7) Uani 1 1 d . . . . .
H14 H 1.701836 0.319010 0.492917 0.027 Uiso 1 1 calc R U . . .
C15 C 1.5186(6) 0.2336(3) 0.45075(8) 0.0231(6) Uani 1 1 d . . . . .
H15 H 1.608808 0.165799 0.449310 0.028 Uiso 1 1 calc R U . . .
C16 C 1.3133(6) 0.2681(3) 0.42988(8) 0.0219(6) Uani 1 1 d . . . . .
H16 H 1.229937 0.228542 0.410910 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7488(6) 0.7172(3) 0.44240(8) 0.0186(6) Uani 1 1 d . . . . .
O18 O 0.5178(4) 0.74694(19) 0.44531(6) 0.0234(5) Uani 1 1 d . . . . .
N19 N 0.9561(5) 0.7765(2) 0.45312(7) 0.0193(5) Uani 1 1 d . . . . .
H19 H 1.114953 0.749084 0.450381 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9287(6) 0.8844(2) 0.46910(8) 0.0201(6) Uani 1 1 d . . . . .
H20A H 1.052561 0.891432 0.489684 0.024 Uiso 1 1 calc R U . . .
H20B H 0.747823 0.892853 0.478690 0.024 Uiso 1 1 calc R U . . .
C21 C 0.9824(6) 0.9740(3) 0.44206(9) 0.0215(6) Uani 1 1 d . . . . .
H21A H 0.974905 1.046313 0.454008 0.026 Uiso 1 1 calc R U . . .
H21B H 1.158922 0.964669 0.431110 0.026 Uiso 1 1 calc R U . . .
O22 O 0.7802(5) 0.96533(19) 0.41460(6) 0.0248(5) Uani 1 1 d . . . . .
C23 C 0.8067(6) 1.0293(3) 0.38513(9) 0.0215(6) Uani 1 1 d . . . . .
O24 O 0.9812(5) 1.0943(2) 0.38163(6) 0.0276(5) Uani 1 1 d . . . . .
C25 C 0.5911(7) 1.0090(3) 0.35786(8) 0.0236(7) Uani 1 1 d . . . . .
H25A H 0.662468 1.023025 0.333320 0.028 Uiso 1 1 calc R U . . .
H25B H 0.448663 1.062551 0.362180 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4712(6) 0.8948(3) 0.35826(8) 0.0214(6) Uani 1 1 d . . . . .
H26A H 0.613910 0.840017 0.356333 0.026 Uiso 1 1 calc R U . . .
H26B H 0.380130 0.883039 0.381671 0.026 Uiso 1 1 calc R U . . .
C27 C 0.2765(6) 0.8775(3) 0.32737(9) 0.0227(7) Uani 1 1 d . . . . .
H27A H 0.368617 0.886691 0.303910 0.027 Uiso 1 1 calc R U . . .
H27B H 0.136442 0.933513 0.328821 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1519(6) 0.7640(3) 0.32886(8) 0.0239(7) Uani 1 1 d . . . . .
H28A H 0.294333 0.708880 0.328368 0.029 Uiso 1 1 calc R U . . .
H28B H 0.058596 0.756258 0.352286 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0412(6) 0.7385(3) 0.29830(8) 0.0231(6) Uani 1 1 d . . . . .
H29 H -0.187955 0.792751 0.299409 0.028 Uiso 1 1 calc R U . . .
S30 S 0.11718(16) 0.74943(8) 0.25322(2) 0.02934(19) Uani 1 1 d . . . . .
S31 S 0.04499(19) 0.59028(9) 0.23696(3) 0.0384(2) Uani 1 1 d . . . . .
C32 C -0.2396(7) 0.5765(3) 0.26602(10) 0.0324(8) Uani 1 1 d . . . . .
H32A H -0.391281 0.616966 0.255847 0.039 Uiso 1 1 calc R U . . .
H32B H -0.289077 0.498775 0.268685 0.039 Uiso 1 1 calc R U . . .
C33 C -0.1593(7) 0.6241(3) 0.30219(10) 0.0298(8) Uani 1 1 d . . . . .
H33A H -0.028399 0.575367 0.313751 0.036 Uiso 1 1 calc R U . . .
H33B H -0.315214 0.627713 0.318247 0.036 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
N1 C2 1.333(4) . ?
N1 C6 1.320(4) . ?
C2 C3 1.387(4) . ?
C2 N7 1.412(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 C5 1.395(4) . ?
C4 C17 1.509(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 N12 1.416(4) . ?
N7 N8 1.365(4) . ?
N7 C11 1.363(4) . ?
N8 C9 1.326(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.359(5) . ?
C11 H11 0.9500 . ?
N12 N13 1.367(4) . ?
N12 C16 1.359(4) . ?
N13 C14 1.325(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(5) . ?
C16 H16 0.9500 . ?
C17 O18 1.233(4) . ?
C17 N19 1.339(4) . ?
N19 H19 0.8800 . ?
N19 C20 1.454(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.508(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 O22 1.447(4) . ?
O22 C23 1.346(4) . ?
C23 O24 1.199(4) . ?
C23 C25 1.508(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.526(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.523(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.529(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.527(4) . ?
C29 H29 1.0000 . ?
C29 S30 1.852(3) . ?
C29 C33 1.531(5) . ?
S30 S31 2.0723(13) . ?
S31 C32 1.808(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.512(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C2 116.9(3) . . ?
N1 C2 C3 124.5(3) . . ?
N1 C2 N7 113.8(3) . . ?
C3 C2 N7 121.7(3) . . ?
C2 C3 H3 121.5 . . ?
C2 C3 C4 117.0(3) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 C17 119.2(3) . . ?
C5 C4 C17 121.0(3) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C5 124.7(3) . . ?
N1 C6 N12 114.6(3) . . ?
C5 C6 N12 120.7(3) . . ?
N8 N7 C2 120.7(3) . . ?
C11 N7 C2 127.1(3) . . ?
C11 N7 N8 112.2(3) . . ?
C9 N8 N7 103.7(3) . . ?
N8 C9 H9 123.8 . . ?
N8 C9 C10 112.4(3) . . ?
C10 C9 H9 123.8 . . ?
C9 C10 H10 127.4 . . ?
C11 C10 C9 105.1(3) . . ?
C11 C10 H10 127.4 . . ?
N7 C11 H11 126.7 . . ?
C10 C11 N7 106.6(3) . . ?
C10 C11 H11 126.7 . . ?
N13 N12 C6 120.2(3) . . ?
C16 N12 C6 127.1(3) . . ?
C16 N12 N13 112.6(3) . . ?
C14 N13 N12 103.5(3) . . ?
N13 C14 H14 123.8 . . ?
N13 C14 C15 112.3(3) . . ?
C15 C14 H14 123.8 . . ?
C14 C15 H15 127.5 . . ?
C16 C15 C14 105.1(3) . . ?
C16 C15 H15 127.5 . . ?
N12 C16 C15 106.4(3) . . ?
N12 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
O18 C17 C4 120.4(3) . . ?
O18 C17 N19 124.2(3) . . ?
N19 C17 C4 115.3(3) . . ?
C17 N19 H19 118.8 . . ?
C17 N19 C20 122.5(3) . . ?
C20 N19 H19 118.8 . . ?
N19 C20 H20A 109.2 . . ?
N19 C20 H20B 109.2 . . ?
N19 C20 C21 112.1(2) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
O22 C21 C20 106.3(2) . . ?
O22 C21 H21A 110.5 . . ?
O22 C21 H21B 110.5 . . ?
C23 O22 C21 116.8(3) . . ?
O22 C23 C25 111.7(3) . . ?
O24 C23 O22 123.2(3) . . ?
O24 C23 C25 125.1(3) . . ?
C23 C25 H25A 108.3 . . ?
C23 C25 H25B 108.3 . . ?
C23 C25 C26 115.8(3) . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 112.3(3) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.6(3) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C27 115.2(3) . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C28 C29 H29 108.2 . . ?
C28 C29 S30 111.6(2) . . ?
C28 C29 C33 111.7(3) . . ?
S30 C29 H29 108.2 . . ?
C33 C29 H29 108.2 . . ?
C33 C29 S30 108.7(2) . . ?
C29 S30 S31 96.57(11) . . ?
C32 S31 S30 93.31(13) . . ?
S31 C32 H32A 110.6 . . ?
S31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 S31 105.7(2) . . ?
C33 C32 H32A 110.6 . . ?
C33 C32 H32B 110.6 . . ?
C29 C33 H33A 109.2 . . ?
C29 C33 H33B 109.2 . . ?
C32 C33 C29 112.1(3) . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N19 H19 O18 0.88 2.06 2.892(3) 158.2 1_655 yes

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
N1 C2 C3 C4 2.3(4) . . . . ?
N1 C2 N7 N8 179.6(3) . . . . ?
N1 C2 N7 C11 2.5(4) . . . . ?
N1 C6 N12 N13 -178.1(3) . . . . ?
N1 C6 N12 C16 3.1(4) . . . . ?
C2 N1 C6 C5 -0.9(4) . . . . ?
C2 N1 C6 N12 178.1(2) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 C17 -178.3(3) . . . . ?
C2 N7 N8 C9 -177.5(3) . . . . ?
C2 N7 C11 C10 177.0(3) . . . . ?
C3 C2 N7 N8 0.8(4) . . . . ?
C3 C2 N7 C11 -176.3(3) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C3 C4 C17 O18 35.5(4) . . . . ?
C3 C4 C17 N19 -146.7(3) . . . . ?
C4 C5 C6 N1 2.4(5) . . . . ?
C4 C5 C6 N12 -176.6(3) . . . . ?
C4 C17 N19 C20 -178.6(3) . . . . ?
C5 C4 C17 O18 -142.1(3) . . . . ?
C5 C4 C17 N19 35.8(4) . . . . ?
C5 C6 N12 N13 1.0(4) . . . . ?
C5 C6 N12 C16 -177.8(3) . . . . ?
C6 N1 C2 C3 -1.6(4) . . . . ?
C6 N1 C2 N7 179.7(2) . . . . ?
C6 N12 N13 C14 -178.3(3) . . . . ?
C6 N12 C16 C15 178.1(3) . . . . ?
N7 C2 C3 C4 -179.0(3) . . . . ?
N7 N8 C9 C10 0.3(4) . . . . ?
N8 N7 C11 C10 -0.3(4) . . . . ?
N8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 N7 0.5(4) . . . . ?
C11 N7 N8 C9 0.0(4) . . . . ?
N12 N13 C14 C15 -0.3(3) . . . . ?
N13 N12 C16 C15 -0.8(3) . . . . ?
N13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 N12 0.5(3) . . . . ?
C16 N12 N13 C14 0.7(3) . . . . ?
C17 C4 C5 C6 176.1(3) . . . . ?
C17 N19 C20 C21 -100.3(3) . . . . ?
O18 C17 N19 C20 -0.8(5) . . . . ?
N19 C20 C21 O22 64.1(3) . . . . ?
C20 C21 O22 C23 -172.3(3) . . . . ?
C21 O22 C23 O24 -3.0(4) . . . . ?
C21 O22 C23 C25 177.4(3) . . . . ?
O22 C23 C25 C26 -27.6(4) . . . . ?
C23 C25 C26 C27 -173.9(3) . . . . ?
O24 C23 C25 C26 152.8(3) . . . . ?
C25 C26 C27 C28 -178.2(3) . . . . ?
C26 C27 C28 C29 -178.5(3) . . . . ?
C27 C28 C29 S30 58.8(3) . . . . ?
C27 C28 C29 C33 -179.2(3) . . . . ?
C28 C29 S30 S31 121.2(2) . . . . ?
C28 C29 C33 C32 -152.7(3) . . . . ?
S30 C29 C33 C32 -29.0(3) . . . . ?
S30 S31 C32 C33 -44.8(3) . . . . ?
S31 C32 C33 C29 51.4(3) . . . . ?
C33 C29 S30 S31 -2.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane/pentane'
####################################################################### 
# 
# 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_conea-rt
_database_code_depnum_ccdc_archive 'CCDC 2074283'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[(2,6-di{pyrazol-1-yl}pyridine-4-carbonyl)amino]propionic acid iron(II) diperchlorate bis-acetonitrile solvate ([Fe(L6)2][ClO4]2.2MeCN)'
_chemical_formula_moiety         'C30 H28 Fe N12 O6, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H34 Cl2 Fe N14 O14'
_chemical_formula_weight         989.50
_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'
Cl Cl 0.3639 0.7018 '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'

_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                   13.6682(3)
_cell_length_b                   17.9378(5)
_cell_length_c                   26.8890(8)
_cell_angle_alpha                78.756(3)
_cell_angle_beta                 84.199(2)
_cell_angle_gamma                79.817(2)
_cell_volume                     6349.0(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    11642
_cell_measurement_temperature    290(2)
_cell_measurement_theta_min      4.43
_cell_measurement_theta_max      73.14
_exptl_absorpt_coefficient_mu    4.748
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54085
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.869
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.929
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                13395
_reflns_number_total             23886
_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 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.865
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1733
_refine_ls_number_reflns         23886
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.059
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2777
_refine_ls_wR_factor_ref         0.3331
_refine_special_details          
;
 The asymmetric unit contains three formula units of the compound, that 
 is three complex dications, six perchlorate anions and six acetonitrile 
 molecules. All the anions are disordered, and were modelled over two 
 half-occupied orientations. The refined distance restraints applied to 
 those residues are listed below. While there is also evidence of disorder 
 in some complex carboxamidopropionic side chains and solvent molecules, 
 this was not modelled to preserve the observed data:parameter ratio.
 All wholly occupied 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, H49C of O49C, H25A of O25A, H25B of O25B, H49A of O49A,
  H25C of O25C, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H49B of O49B
2. Restrained distances
 Cl0A-O51A = Cl0A-O52A = Cl0A-O53A = Cl0A-O54A
 1.42089 with sigma of 0.02
 Cl0B-O51B = Cl0B-O52B = Cl0B-O53B = Cl0B-O54B
 1.42089 with sigma of 0.02
 O51A-O52A = O51A-O53A = O51A-O54A = O52A-O53A = O52A-O54A = O53A-O54A
 2.320313 with sigma of 0.02
 O51B-O52B = O51B-O53B = O51B-O54B = O52B-O53B = O52B-O54B = O53B-O54B
 2.320313 with sigma of 0.02
 Cl1A-O56A = Cl1A-O57A = Cl1A-O58A = Cl1A-O59A
 1.42089 with sigma of 0.02
 Cl1B-O56B = Cl1B-O57B = Cl1B-O58B = Cl1B-O59B
 1.42089 with sigma of 0.02
 O56A-O57A = O56A-O58A = O56A-O59A = O57A-O58A = O57A-O59A = O58A-O59A
 2.320313 with sigma of 0.02
 O56B-O57B = O56B-O58B = O56B-O59B = O57B-O58B = O57B-O59B = O58B-O59B
 2.320313 with sigma of 0.02
 Cl2A-O61A = Cl2A-O62A = Cl2A-O63A = Cl2A-O64A
 1.42089 with sigma of 0.02
 Cl2B-O61B = Cl2B-O62B = Cl2B-O63B = Cl2B-O64B
 1.42089 with sigma of 0.02
 O61A-O62A = O61A-O63A = O61A-O64A = O62A-O63A = O62A-O64A = O63A-O64A
 2.320313 with sigma of 0.02
 Cl3A-O66A = Cl3A-O67A = Cl3A-O68A = Cl3A-O69A
 1.42089 with sigma of 0.02
 Cl3B-O66B = Cl3B-O67B = Cl3B-O68B = Cl3B-O69B
 1.42089 with sigma of 0.02
 O66A-O67A = O66A-O68A = O66A-O69A = O67A-O68A = O67A-O69A = O68A-O69A
 2.320313 with sigma of 0.02
 O66B-O67B = O66B-O68B = O66B-O69B = O67B-O68B = O67B-O69B = O68B-O69B
 2.320313 with sigma of 0.02
 Cl4A-O71A = Cl4A-O72A = Cl4A-O73A = Cl4A-O74A
 1.42089 with sigma of 0.02
 Cl4B-O71B = Cl4B-O72B = Cl4B-O73B = Cl4B-O74B
 1.42089 with sigma of 0.02
 O71A-O72A = O71A-O73A = O71A-O74A = O72A-O73A = O72A-O74A = O73A-O74A
 2.320313 with sigma of 0.02
 O71B-O72B = O71B-O73B = O71B-O74B = O72B-O73B = O72B-O74B = O73B-O74B
 2.320313 with sigma of 0.02
 Cl5A-O76A = Cl5A-O77A = Cl5A-O78A = Cl5A-O79A
 1.42089 with sigma of 0.02
 Cl5B-O76B = Cl5B-O77B = Cl5B-O78B = Cl5B-O79B
 1.42089 with sigma of 0.02
 O76A-O77A = O76A-O78A = O76A-O79A = O77A-O78A = O77A-O79A = O78A-O79A
 2.320313 with sigma of 0.02
 O76B-O77B = O76B-O78B = O76B-O79B = O77B-O78B = O77B-O79B = O78B-O79B
 2.320313 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=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(DFIX)=
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: Cl0A(0.5) O51A(0.5) O52A(0.5) O53A(0.5) O54A(0.5) Cl0B(0.5)
 O51B(0.5) O52B(0.5) O53B(0.5) O54B(0.5) Cl1A(0.5) O56A(0.5) O57A(0.5)
 O58A(0.5) O59A(0.5) Cl1B(0.5) O56B(0.5) O57B(0.5) O58B(0.5) O59B(0.5)
 Cl2A(0.5) O61A(0.5) O62A(0.5) O63A(0.5) O64A(0.5) Cl2B(0.5) O61B(0.5)
 O62B(0.5) O63B(0.5) O64B(0.5) Cl3A(0.5) O66A(0.5) O67A(0.5) O68A(0.5)
 O69A(0.5) Cl3B(0.5) O66B(0.5) O67B(0.5) O68B(0.5) O69B(0.5) Cl4A(0.5)
 O71A(0.5) O72A(0.5) O73A(0.5) O74A(0.5) Cl4B(0.5) O71B(0.5) O72B(0.5)
 O73B(0.5) O74B(0.5) Cl5A(0.5) O76A(0.5) O77A(0.5) O78A(0.5) O79A(0.5)
 Cl5B(0.5) O76B(0.5) O77B(0.5) O78B(0.5) O79B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C22A(H22A,H22B), C45A(H45A,H45B), C46A(H46A,H46B), C21B(H21C,
 H21D), C22B(H22C,H22D), C45B(H45C,H45D), C46B(H46C,H46D), C21C(H21E,H21F),
 C22C(H22E,H22F), C45C(H45E,H45F), C46C(H46E,H46F)
4.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A), C15A(H15A),
 C16A(H16A), C17A(H17A), N20A(H20A), C28A(H28A), C30A(H30A), C34A(H34A),
 C35A(H35A), C36A(H36A), C39A(H39A), C40A(H40A), C41A(H41A), N44A(H44A),
 C4B(H4B), C6B(H6B), C10B(H10B), C11B(H11B), C12B(H12B), C15B(H15B), C16B(H16B),
  C17B(H17B), N20B(H20B), C28B(H28B), C30B(H30B), C34B(H34B), C35B(H35B),
 C36B(H36B), C39B(H39B), C40B(H40B), C41B(H41B), N44B(H44B), C4C(H4C), C6C(H6C),
  C10C(H10C), C11C(H11C), C12C(H12C), C15C(H15C), C16C(H16C), C17C(H17C),
 N20C(H20C), C28C(H28C), C30C(H30C), C34C(H34C), C35C(H35C), C36C(H36C),
 C39C(H39C), C40C(H40C), C41C(H41C), N44C(H44C)
4.c Tetrahedral OH refined with riding coordinates:
 O25A(H25A), O49A(H49A), O25B(H25B), O49B(H49B), O25C(H25C), O49C(H49C)
4.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C83(H83A,H83B,H83C), C86(H86A,H86B,H86C), C89(H89A,H89B,
 H89C), C92(H92A,H92B,H92C), C95(H95A,H95B,H95C)
;
_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 0.11371(6) 0.89258(5) 0.37512(3) 0.0592(2) Uani 1 1 d . . . . .
N2A N -0.0018(3) 0.8531(3) 0.40590(18) 0.0637(11) Uani 1 1 d . . . . .
C3A C -0.0301(4) 0.8573(4) 0.4549(2) 0.0691(15) Uani 1 1 d . . . . .
C4A C -0.1121(4) 0.8295(4) 0.4793(2) 0.0755(16) Uani 1 1 d . . . . .
H4A H -0.130647 0.832026 0.514020 0.091 Uiso 1 1 calc R U . . .
C5A C -0.1670(4) 0.7974(4) 0.4509(2) 0.0757(17) Uani 1 1 d . . . . .
C6A C -0.1394(5) 0.7930(4) 0.4002(2) 0.0735(16) Uani 1 1 d . . . . .
H6A H -0.177242 0.770873 0.380922 0.088 Uiso 1 1 calc R U . . .
C7A C -0.0547(4) 0.8221(4) 0.3792(2) 0.0684(14) Uani 1 1 d . . . . .
N8A N 0.0358(4) 0.8920(3) 0.47622(19) 0.0720(13) Uani 1 1 d . . . . .
N9A N 0.1148(4) 0.9141(3) 0.4442(2) 0.0718(13) Uani 1 1 d . . . . .
C10A C 0.1672(5) 0.9415(5) 0.4738(3) 0.0841(19) Uani 1 1 d . . . . .
H10A H 0.226719 0.961907 0.462300 0.101 Uiso 1 1 calc R U . . .
C11A C 0.1258(5) 0.9368(5) 0.5225(3) 0.096(2) Uani 1 1 d . . . . .
H11A H 0.150747 0.951713 0.550205 0.116 Uiso 1 1 calc R U . . .
C12A C 0.0410(6) 0.9063(5) 0.5231(3) 0.093(2) Uani 1 1 d . . . . .
H12A H -0.005628 0.896842 0.551330 0.111 Uiso 1 1 calc R U . . .
N13A N -0.0105(4) 0.8211(3) 0.32974(19) 0.0720(13) Uani 1 1 d . . . . .
N14A N 0.0727(3) 0.8554(3) 0.31733(18) 0.0670(12) Uani 1 1 d . . . . .
C15A C 0.1039(5) 0.8451(4) 0.2709(2) 0.0810(18) Uani 1 1 d . . . . .
H15A H 0.159868 0.863834 0.252034 0.097 Uiso 1 1 calc R U . . .
C16A C 0.0418(6) 0.8018(5) 0.2533(3) 0.095(2) Uani 1 1 d . . . . .
H16A H 0.048252 0.786357 0.221103 0.114 Uiso 1 1 calc R U . . .
C17A C -0.0287(5) 0.7869(5) 0.2915(3) 0.088(2) Uani 1 1 d . . . . .
H17A H -0.080671 0.758045 0.291482 0.105 Uiso 1 1 calc R U . . .
C18A C -0.2548(5) 0.7644(4) 0.4795(3) 0.0836(18) Uani 1 1 d . . . . .
O19A O -0.2599(4) 0.7481(4) 0.5258(2) 0.115(2) Uani 1 1 d . . . . .
N20A N -0.3240(4) 0.7546(4) 0.4517(3) 0.0980(19) Uani 1 1 d . . . . .
H20A H -0.316059 0.766306 0.418385 0.118 Uiso 1 1 calc R U . . .
C21A C -0.4145(6) 0.7244(5) 0.4755(4) 0.102(2) Uani 1 1 d . . . . .
H21A H -0.398365 0.689344 0.507945 0.122 Uiso 1 1 calc R U . . .
H21B H -0.436486 0.694132 0.452890 0.122 Uiso 1 1 calc R U . . .
C22A C -0.4970(6) 0.7863(5) 0.4856(3) 0.099(2) Uani 1 1 d . . . . .
H22A H -0.510537 0.823258 0.453618 0.119 Uiso 1 1 calc R U . . .
H22B H -0.476762 0.814561 0.510060 0.119 Uiso 1 1 calc R U . . .
C23A C -0.5899(5) 0.7548(5) 0.5067(3) 0.087(2) Uani 1 1 d . . . . .
O24A O -0.5882(4) 0.6876(4) 0.5289(3) 0.130(2) Uani 1 1 d . . . . .
O25A O -0.6703(4) 0.8026(4) 0.4992(3) 0.121(2) Uani 1 1 d . . . . .
H25A H -0.719189 0.781129 0.511874 0.145 Uiso 1 1 calc R U . . .
N26A N 0.2297(3) 0.9332(3) 0.34459(17) 0.0588(10) Uani 1 1 d . . . . .
C27A C 0.2229(4) 1.0049(4) 0.3209(2) 0.0663(14) Uani 1 1 d . . . . .
C28A C 0.3020(4) 1.0375(4) 0.2958(2) 0.0685(15) Uani 1 1 d . . . . .
H28A H 0.294572 1.089419 0.278353 0.082 Uiso 1 1 calc R U . . .
C29A C 0.3942(4) 0.9890(4) 0.2978(2) 0.0652(14) Uani 1 1 d . . . . .
C30A C 0.4032(4) 0.9134(3) 0.3240(2) 0.0598(12) Uani 1 1 d . . . . .
H30A H 0.466263 0.881093 0.326481 0.072 Uiso 1 1 calc R U . . .
C31A C 0.3181(4) 0.8873(3) 0.3458(2) 0.0616(13) Uani 1 1 d . . . . .
N32A N 0.1233(3) 1.0443(3) 0.3250(2) 0.0731(13) Uani 1 1 d . . . . .
N33A N 0.0541(4) 1.0009(3) 0.34797(19) 0.0729(13) Uani 1 1 d . . . . .
C34A C -0.0326(5) 1.0483(4) 0.3464(3) 0.0831(19) Uani 1 1 d . . . . .
H34A H -0.094843 1.033720 0.359983 0.100 Uiso 1 1 calc R U . . .
C35A C -0.0193(5) 1.1224(5) 0.3221(4) 0.109(3) Uani 1 1 d . . . . .
H35A H -0.069011 1.166759 0.316049 0.131 Uiso 1 1 calc R U . . .
C36A C 0.0809(5) 1.1172(5) 0.3090(3) 0.100(3) Uani 1 1 d . . . . .
H36A H 0.114198 1.158030 0.291614 0.120 Uiso 1 1 calc R U . . .
N37A N 0.3090(3) 0.8123(3) 0.37006(18) 0.0613(11) Uani 1 1 d . . . . .
N38A N 0.2148(3) 0.7994(3) 0.38917(17) 0.0617(11) Uani 1 1 d . . . . .
C39A C 0.2252(5) 0.7250(4) 0.4072(3) 0.0782(17) Uani 1 1 d . . . . .
H39A H 0.172258 0.698529 0.422500 0.094 Uiso 1 1 calc R U . . .
C40A C 0.3234(5) 0.6905(4) 0.4010(3) 0.089(2) Uani 1 1 d . . . . .
H40A H 0.349545 0.637559 0.411294 0.107 Uiso 1 1 calc R U . . .
C41A C 0.3750(5) 0.7471(4) 0.3772(3) 0.0821(18) Uani 1 1 d . . . . .
H41A H 0.444363 0.741526 0.367628 0.098 Uiso 1 1 calc R U . . .
C42A C 0.4805(4) 1.0209(4) 0.2674(2) 0.0711(15) Uani 1 1 d . . . . .
O43A O 0.4717(3) 1.0529(4) 0.22245(18) 0.1007(17) Uani 1 1 d . . . . .
N44A N 0.5625(4) 1.0136(4) 0.2902(2) 0.0832(15) Uani 1 1 d . . . . .
H44A H 0.564153 0.988538 0.321760 0.100 Uiso 1 1 calc R U . . .
C45A C 0.6515(5) 1.0443(5) 0.2668(4) 0.105(3) Uani 1 1 d . . . . .
H45A H 0.634158 1.081309 0.235322 0.126 Uiso 1 1 calc R U . . .
H45B H 0.674265 1.072896 0.290311 0.126 Uiso 1 1 calc R U . . .
C46A C 0.7315(6) 0.9863(5) 0.2547(5) 0.132(4) Uani 1 1 d . . . . .
H46A H 0.708174 0.957974 0.231265 0.159 Uiso 1 1 calc R U . . .
H46B H 0.747723 0.949104 0.286325 0.159 Uiso 1 1 calc R U . . .
C47A C 0.8257(6) 1.0152(5) 0.2308(4) 0.098(2) Uani 1 1 d . . . . .
O48A O 0.8255(4) 1.0762(4) 0.2093(4) 0.180(4) Uani 1 1 d . . . . .
O49A O 0.9041(5) 0.9697(5) 0.2402(5) 0.226(6) Uani 1 1 d . . . . .
H49A H 0.953009 0.990278 0.226266 0.271 Uiso 1 1 calc R U . . .
Fe1B Fe 0.53615(7) 0.47266(6) 0.29567(4) 0.0719(3) Uani 1 1 d . . . . .
N2B N 0.6696(3) 0.5083(3) 0.27117(19) 0.0663(12) Uani 1 1 d . . . . .
C3B C 0.7077(4) 0.5086(4) 0.2234(2) 0.0647(13) Uani 1 1 d . . . . .
C4B C 0.7950(4) 0.5332(4) 0.2053(3) 0.0742(16) Uani 1 1 d . . . . .
H4B H 0.819073 0.533301 0.170877 0.089 Uiso 1 1 calc R U . . .
C5B C 0.8479(4) 0.5581(4) 0.2385(3) 0.0766(17) Uani 1 1 d . . . . .
C6B C 0.8109(5) 0.5570(4) 0.2885(3) 0.0778(17) Uani 1 1 d . . . . .
H6B H 0.846807 0.572692 0.312061 0.093 Uiso 1 1 calc R U . . .
C7B C 0.7203(4) 0.5326(4) 0.3031(2) 0.0695(15) Uani 1 1 d . . . . .
N8B N 0.6461(4) 0.4793(3) 0.1954(2) 0.0722(13) Uani 1 1 d . . . . .
N9B N 0.5601(4) 0.4570(3) 0.2194(2) 0.0780(14) Uani 1 1 d . . . . .
C10B C 0.5187(6) 0.4320(5) 0.1849(3) 0.095(2) Uani 1 1 d . . . . .
H10B H 0.458264 0.411422 0.190868 0.114 Uiso 1 1 calc R U . . .
C11B C 0.5760(6) 0.4396(5) 0.1378(4) 0.104(2) Uani 1 1 d . . . . .
H11B H 0.561585 0.427215 0.106792 0.124 Uiso 1 1 calc R U . . .
C12B C 0.6569(6) 0.4690(5) 0.1471(3) 0.092(2) Uani 1 1 d . . . . .
H12B H 0.711089 0.480184 0.123425 0.110 Uiso 1 1 calc R U . . .
N13B N 0.6709(4) 0.5309(3) 0.3510(2) 0.0774(14) Uani 1 1 d . . . . .
N14B N 0.5820(4) 0.5047(4) 0.3596(2) 0.0793(15) Uani 1 1 d . . . . .
C15B C 0.5506(6) 0.5099(5) 0.4064(3) 0.096(2) Uani 1 1 d . . . . .
H15B H 0.489606 0.496010 0.422488 0.115 Uiso 1 1 calc R U . . .
C16B C 0.6202(6) 0.5393(6) 0.4300(3) 0.106(3) Uani 1 1 d . . . . .
H16B H 0.615842 0.547684 0.464057 0.127 Uiso 1 1 calc R U . . .
C17B C 0.6949(6) 0.5529(5) 0.3933(3) 0.099(2) Uani 1 1 d . . . . .
H17B H 0.752545 0.573843 0.396575 0.118 Uiso 1 1 calc R U . . .
C18B C 0.9466(6) 0.5858(6) 0.2228(4) 0.110(3) Uani 1 1 d . . . . .
O19B O 0.9834(7) 0.6146(10) 0.2494(4) 0.330(10) Uani 1 1 d . . . . .
N20B N 0.9832(5) 0.5861(5) 0.1779(3) 0.115(3) Uani 1 1 d . . . . .
H20B H 0.950586 0.568899 0.157077 0.138 Uiso 1 1 calc R U . . .
C21B C 1.0761(6) 0.6132(6) 0.1584(4) 0.112(3) Uani 1 1 d . . . . .
H21C H 1.076751 0.626720 0.120930 0.134 Uiso 1 1 calc R U . . .
H21D H 1.078727 0.660777 0.171420 0.134 Uiso 1 1 calc R U . . .
C22B C 1.1614(6) 0.5600(5) 0.1716(4) 0.116(3) Uani 1 1 d . . . . .
H22C H 1.160581 0.513519 0.157001 0.139 Uiso 1 1 calc R U . . .
H22D H 1.158824 0.544247 0.209060 0.139 Uiso 1 1 calc R U . . .
C23B C 1.2581(5) 0.5895(5) 0.1539(3) 0.092(2) Uani 1 1 d . . . . .
O24B O 1.2598(5) 0.6434(5) 0.1181(3) 0.155(3) Uani 1 1 d . . . . .
O25B O 1.3328(5) 0.5604(5) 0.1753(3) 0.163(4) Uani 1 1 d . . . . .
H25B H 1.381047 0.581108 0.160705 0.196 Uiso 1 1 calc R U . . .
N26B N 0.4023(5) 0.4379(5) 0.3197(2) 0.0942(18) Uani 1 1 d . . . . .
C27B C 0.3982(6) 0.3659(6) 0.3404(3) 0.097(2) Uani 1 1 d . . . . .
C28B C 0.3094(7) 0.3377(6) 0.3565(3) 0.109(3) Uani 1 1 d . . . . .
H28B H 0.307156 0.285670 0.371986 0.130 Uiso 1 1 calc R U . . .
C29B C 0.2224(7) 0.3938(8) 0.3476(3) 0.112(3) Uani 1 1 d . . . . .
C30B C 0.2255(7) 0.4694(7) 0.3253(3) 0.116(3) Uani 1 1 d . . . . .
H30B H 0.166558 0.505559 0.318392 0.139 Uiso 1 1 calc R U . . .
C31B C 0.3175(6) 0.4891(7) 0.3138(3) 0.107(3) Uani 1 1 d . . . . .
N32B N 0.4934(6) 0.3221(4) 0.3441(2) 0.104(2) Uani 1 1 d . . . . .
N33B N 0.5745(5) 0.3560(4) 0.3257(2) 0.0961(18) Uani 1 1 d . . . . .
C34B C 0.6519(8) 0.3010(6) 0.3332(4) 0.122(3) Uani 1 1 d . . . . .
H34B H 0.718908 0.308751 0.324303 0.146 Uiso 1 1 calc R U . . .
C35B C 0.6250(10) 0.2307(7) 0.3556(5) 0.144(4) Uani 1 1 d . . . . .
H35B H 0.667265 0.182777 0.364716 0.173 Uiso 1 1 calc R U . . .
C36B C 0.5242(10) 0.2459(7) 0.3616(5) 0.146(4) Uani 1 1 d . . . . .
H36B H 0.481936 0.209346 0.375769 0.175 Uiso 1 1 calc R U . . .
N37B N 0.3334(6) 0.5634(5) 0.2934(3) 0.118(3) Uani 1 1 d . . . . .
N38B N 0.4274(6) 0.5738(5) 0.2813(2) 0.103(2) Uani 1 1 d . . . . .
C39B C 0.4218(10) 0.6474(7) 0.2633(4) 0.135(4) Uani 1 1 d . . . . .
H39B H 0.478800 0.670855 0.251166 0.162 Uiso 1 1 calc R U . . .
C40B C 0.3247(12) 0.6889(9) 0.2634(5) 0.174(6) Uani 1 1 d . . . . .
H40B H 0.302953 0.742338 0.252367 0.209 Uiso 1 1 calc R U . . .
C41B C 0.2699(9) 0.6323(8) 0.2834(4) 0.154(5) Uani 1 1 d . . . . .
H41B H 0.199451 0.639238 0.289455 0.185 Uiso 1 1 calc R U . . .
C42B C 0.1218(8) 0.3642(10) 0.3614(6) 0.155(6) Uani 1 1 d . . . A 1
O43B O 0.0524(7) 0.4061(7) 0.3339(6) 0.247(6) Uani 1 1 d . . . A 1
N44B N 0.1089(9) 0.3117(10) 0.3912(5) 0.289(13) Uani 1 1 d . . . A 1
H44B H 0.156777 0.277988 0.406200 0.347 Uiso 1 1 calc R U . B 1
C45B C -0.0022(11) 0.3072(11) 0.4020(6) 0.243(10) Uani 1 1 d . . . A 1
H45C H -0.029682 0.314352 0.368465 0.291 Uiso 1 1 calc R U . C 1
H45D H -0.006151 0.253441 0.418704 0.291 Uiso 1 1 calc R U . D 1
C46B C -0.0711(7) 0.3549(6) 0.4310(5) 0.127(4) Uani 1 1 d . . . A 1
H46C H -0.085497 0.407430 0.410662 0.152 Uiso 1 1 calc R U . E 1
H46D H -0.040565 0.358609 0.462062 0.152 Uiso 1 1 calc R U . F 1
C47B C -0.1672(7) 0.3235(6) 0.4458(4) 0.109(3) Uani 1 1 d . . . A 1
O48B O -0.1687(5) 0.2600(4) 0.4677(4) 0.157(3) Uani 1 1 d . . . A 1
O49B O -0.2465(6) 0.3700(5) 0.4382(5) 0.207(5) Uani 1 1 d . . . A 1
H49B H -0.278859 0.355696 0.417798 0.310 Uiso 1 1 calc R U . G 1
Fe1C Fe 0.78824(5) 0.21257(4) 0.03915(3) 0.05028(18) Uani 1 1 d . . . H 1
N2C N 0.6563(3) 0.1805(2) 0.05902(16) 0.0521(9) Uani 1 1 d . . . H 1
C3C C 0.6102(4) 0.1875(3) 0.10459(19) 0.0510(11) Uani 1 1 d . . . H 1
C4C C 0.5167(4) 0.1701(3) 0.1188(2) 0.0561(12) Uani 1 1 d . . . H 1
H4C H 0.486277 0.173708 0.151815 0.067 Uiso 1 1 calc R U . H 1
C5C C 0.4680(4) 0.1467(3) 0.0826(2) 0.0579(12) Uani 1 1 d . . . H 1
C6C C 0.5139(4) 0.1393(3) 0.0353(2) 0.0604(13) Uani 1 1 d . . . H 1
H6C H 0.481487 0.123046 0.010602 0.072 Uiso 1 1 calc R U . H 1
C7C C 0.6091(4) 0.1566(3) 0.02554(19) 0.0547(11) Uani 1 1 d . . . H 1
N8C N 0.6697(3) 0.2170(3) 0.13375(17) 0.0601(10) Uani 1 1 d . . . H 1
N9C N 0.7614(3) 0.2319(3) 0.11211(19) 0.0659(12) Uani 1 1 d . . . H 1
C10C C 0.7992(5) 0.2614(4) 0.1460(3) 0.0787(18) Uani 1 1 d . . . H 1
H10C H 0.862313 0.277956 0.141545 0.094 Uiso 1 1 calc R U . H 1
C11C C 0.7337(6) 0.2647(4) 0.1889(3) 0.099(2) Uani 1 1 d . . . H 1
H11C H 0.743820 0.283196 0.218454 0.118 Uiso 1 1 calc R U . H 1
C12C C 0.6522(5) 0.2364(4) 0.1802(2) 0.0768(17) Uani 1 1 d . . . H 1
H12C H 0.594234 0.231301 0.202458 0.092 Uiso 1 1 calc R U . H 1
N13C N 0.6680(3) 0.1515(3) -0.02000(17) 0.0653(11) Uani 1 1 d . . . H 1
N14C N 0.7562(3) 0.1797(3) -0.02499(17) 0.0641(11) Uani 1 1 d . . . H 1
C15C C 0.7973(5) 0.1700(4) -0.0711(2) 0.0817(18) Uani 1 1 d . . . H 1
H15C H 0.858793 0.184885 -0.085718 0.098 Uiso 1 1 calc R U . H 1
C16C C 0.7360(6) 0.1346(6) -0.0943(3) 0.105(3) Uani 1 1 d . . . H 1
H16C H 0.748620 0.120555 -0.126952 0.126 Uiso 1 1 calc R U . H 1
C17C C 0.6556(5) 0.1241(5) -0.0621(3) 0.088(2) Uani 1 1 d . . . H 1
H17C H 0.600625 0.101773 -0.067800 0.105 Uiso 1 1 calc R U . H 1
C18C C 0.3631(4) 0.1309(4) 0.0930(2) 0.0667(14) Uani 1 1 d . . . H 1
O19C O 0.3029(3) 0.1544(3) 0.05907(17) 0.0892(14) Uani 1 1 d . . . H 1
N20C N 0.3393(3) 0.0915(3) 0.1381(2) 0.0736(13) Uani 1 1 d . . . H 1
H20C H 0.383067 0.080954 0.161383 0.088 Uiso 1 1 calc R U . H 1
C21C C 0.2434(4) 0.0646(4) 0.1511(3) 0.0827(18) Uani 1 1 d . . . H 1
H21E H 0.248986 0.023454 0.181553 0.099 Uiso 1 1 calc R U . H 1
H21F H 0.227001 0.042156 0.122708 0.099 Uiso 1 1 calc R U . H 1
C22C C 0.1603(5) 0.1278(4) 0.1613(3) 0.0849(19) Uani 1 1 d . . . H 1
H22E H 0.148451 0.166216 0.129750 0.102 Uiso 1 1 calc R U . H 1
H22F H 0.178880 0.154246 0.187186 0.102 Uiso 1 1 calc R U . H 1
C23C C 0.0657(5) 0.0939(5) 0.1803(3) 0.0810(18) Uani 1 1 d . . . H 1
O24C O 0.0676(4) 0.0281(4) 0.2029(3) 0.134(3) Uani 1 1 d . . . H 1
O25C O -0.0128(4) 0.1398(4) 0.1717(3) 0.150(3) Uani 1 1 d . . . H 1
H25C H -0.061780 0.117893 0.183569 0.180 Uiso 1 1 calc R U . H 1
N26C N 0.9158(3) 0.2490(2) 0.01509(16) 0.0538(9) Uani 1 1 d . . . H 1
C27C C 0.9176(4) 0.3221(3) -0.0063(2) 0.0576(12) Uani 1 1 d . . . H 1
C28C C 1.0027(4) 0.3500(3) -0.0269(2) 0.0621(13) Uani 1 1 d . . . H 1
H28C H 1.001165 0.402517 -0.042398 0.074 Uiso 1 1 calc R U . H 1
C29C C 1.0925(4) 0.2976(3) -0.0240(2) 0.0612(13) Uani 1 1 d . . . H 1
C30C C 1.0916(4) 0.2208(3) -0.0013(2) 0.0594(12) Uani 1 1 d . . . H 1
H30C H 1.151455 0.184499 0.001338 0.071 Uiso 1 1 calc R U . H 1
C31C C 1.0016(4) 0.1995(3) 0.01705(19) 0.0543(11) Uani 1 1 d . . . H 1
N32C N 0.8219(3) 0.3656(3) -0.00525(19) 0.0664(12) Uani 1 1 d . . . H 1
N33C N 0.7434(3) 0.3264(3) 0.01232(18) 0.0640(11) Uani 1 1 d . . . H 1
C34C C 0.6624(5) 0.3798(4) 0.0097(3) 0.093(2) Uani 1 1 d . . . H 1
H34C H 0.596578 0.369370 0.018861 0.111 Uiso 1 1 calc R U . H 1
C35C C 0.6859(6) 0.4518(5) -0.0080(4) 0.114(3) Uani 1 1 d . . . H 1
H35C H 0.641127 0.499140 -0.012386 0.137 Uiso 1 1 calc R U . H 1
C36C C 0.7881(6) 0.4416(4) -0.0182(3) 0.095(2) Uani 1 1 d . . . H 1
H36C H 0.827048 0.480678 -0.031734 0.114 Uiso 1 1 calc R U . H 1
N37C N 0.9853(3) 0.1244(3) 0.03971(18) 0.0621(11) Uani 1 1 d . . . H 1
N38C N 0.8895(4) 0.1146(3) 0.05599(18) 0.0646(11) Uani 1 1 d . . . H 1
C39C C 0.8935(6) 0.0409(4) 0.0760(3) 0.0807(18) Uani 1 1 d . . . H 1
H39C H 0.837976 0.017269 0.090893 0.097 Uiso 1 1 calc R U . H 1
C40C C 0.9922(7) 0.0026(4) 0.0720(3) 0.100(2) Uani 1 1 d . . . H 1
H40C H 1.015302 -0.050661 0.083225 0.120 Uiso 1 1 calc R U . H 1
C41C C 1.0487(6) 0.0577(4) 0.0486(3) 0.0856(19) Uani 1 1 d . . . H 1
H41C H 1.118517 0.050055 0.040318 0.103 Uiso 1 1 calc R U . H 1
C42C C 1.1858(5) 0.3280(4) -0.0467(3) 0.0790(18) Uani 1 1 d . . . H 1
O43C O 1.1812(4) 0.3813(3) -0.0828(3) 0.133(3) Uani 1 1 d . . . H 1
N44C N 1.2707(4) 0.2941(3) -0.0254(2) 0.0826(15) Uani 1 1 d . . . H 1
H44C H 1.270536 0.254518 -0.000307 0.099 Uiso 1 1 calc R U . H 1
C45C C 1.3628(5) 0.3227(5) -0.0438(3) 0.088(2) Uani 1 1 d . . . H 1
H45E H 1.411804 0.303872 -0.017647 0.106 Uiso 1 1 calc R U . H 1
H45F H 1.350250 0.379639 -0.049041 0.106 Uiso 1 1 calc R U . H 1
C46C C 1.4060(5) 0.2982(4) -0.0922(3) 0.088(2) Uani 1 1 d . . . H 1
H46E H 1.358087 0.317970 -0.118805 0.106 Uiso 1 1 calc R U . H 1
H46F H 1.418130 0.241277 -0.087358 0.106 Uiso 1 1 calc R U . H 1
C47C C 1.5016(5) 0.3279(4) -0.1090(3) 0.0800(18) Uani 1 1 d . . . H 1
O48C O 1.5090(5) 0.3672(5) -0.1507(3) 0.151(3) Uani 1 1 d . . . H 1
O49C O 1.5689(5) 0.3110(6) -0.0819(3) 0.185(4) Uani 1 1 d . . . H 1
H49C H 1.617343 0.332038 -0.096028 0.222 Uiso 1 1 calc R U . H 1
Cl0A Cl 0.6675(4) 0.9812(3) 0.4146(2) 0.1076(19) Uiso 0.5 1 d D . P I 1
O51A O 0.6227(9) 0.9309(7) 0.3930(5) 0.118(4) Uiso 0.5 1 d D . P I 1
O52A O 0.6626(19) 0.9544(15) 0.4684(5) 0.237(18) Uiso 0.5 1 d D . P I 1
O53A O 0.6117(12) 1.0574(7) 0.4035(7) 0.167(7) Uiso 0.5 1 d D . P I 1
O54A O 0.7657(8) 0.9789(8) 0.3937(5) 0.123(4) Uiso 0.5 1 d D . P I 1
Cl0B Cl 0.6535(3) 1.0004(3) 0.42351(18) 0.0852(12) Uiso 0.5 1 d D . P J 2
O51B O 0.5898(9) 0.9622(7) 0.4013(5) 0.106(4) Uiso 0.5 1 d D . P J 2
O52B O 0.6862(13) 0.9541(8) 0.4692(4) 0.122(6) Uiso 0.5 1 d D . P J 2
O53B O 0.5969(11) 1.0694(7) 0.4350(6) 0.155(6) Uiso 0.5 1 d D . P J 2
O54B O 0.7360(10) 1.0205(9) 0.3891(5) 0.135(5) Uiso 0.5 1 d D . P J 2
Cl1A Cl -0.3483(5) 0.7551(4) 0.2964(2) 0.101(2) Uiso 0.5 1 d D . P K 1
O56A O -0.3848(10) 0.7923(8) 0.3480(4) 0.133(4) Uiso 0.5 1 d D . P K 1
O57A O -0.2455(8) 0.7426(8) 0.2996(6) 0.114(4) Uiso 0.5 1 d D . P K 1
O58A O -0.3818(11) 0.8250(7) 0.2645(5) 0.139(5) Uiso 0.5 1 d D . P K 1
O59A O -0.4027(12) 0.7000(8) 0.3020(7) 0.173(7) Uiso 0.5 1 d D . P K 1
Cl1B Cl -0.3473(3) 0.7619(2) 0.30818(17) 0.0693(11) Uiso 0.5 1 d D . P L 2
O56B O -0.4064(13) 0.7391(12) 0.3503(6) 0.200(8) Uiso 0.5 1 d D . P L 2
O57B O -0.2473(9) 0.7173(10) 0.3200(7) 0.154(7) Uiso 0.5 1 d D . P L 2
O58B O -0.3481(17) 0.8343(8) 0.2859(8) 0.235(11) Uiso 0.5 1 d D . P L 2
O59B O -0.3644(12) 0.7190(9) 0.2666(6) 0.151(5) Uiso 0.5 1 d D . P L 2
Cl2A Cl 0.0115(4) 0.5978(3) 0.3998(2) 0.0746(15) Uiso 0.5 1 d D . P M 1
O61A O 0.0781(10) 0.6247(9) 0.3592(5) 0.111(5) Uiso 0.5 1 d D . P M 1
O62A O 0.0255(12) 0.6226(9) 0.4453(5) 0.110(6) Uiso 0.5 1 d D . P M 1
O63A O -0.0931(7) 0.6176(8) 0.3902(5) 0.100(4) Uiso 0.5 1 d D . P M 1
O64A O 0.0343(10) 0.5169(6) 0.4098(5) 0.103(4) Uiso 0.5 1 d D . P M 1
Cl2B Cl 0.0003(5) 0.6118(4) 0.3949(3) 0.101(3) Uiso 0.5 1 d D . P N 2
O61B O 0.0693(14) 0.6502(12) 0.3607(7) 0.149(8) Uiso 0.5 1 d D . P N 2
O62B O 0.0110(13) 0.6422(10) 0.4393(6) 0.110(6) Uiso 0.5 1 d D . P N 2
O63B O -0.0890(10) 0.6362(10) 0.3714(6) 0.124(5) Uiso 0.5 1 d D . P N 2
O64B O 0.022(2) 0.5339(10) 0.3930(10) 0.196(11) Uiso 0.5 1 d D . P N 2
Cl3A Cl 1.3302(3) 0.0632(2) -0.06314(17) 0.0642(12) Uiso 0.5 1 d D . P O 1
O66A O 1.3194(9) 0.0320(7) -0.1056(4) 0.087(3) Uiso 0.5 1 d D . P O 1
O67A O 1.2895(11) 0.0182(8) -0.0170(4) 0.126(5) Uiso 0.5 1 d D . P O 1
O68A O 1.2793(12) 0.1393(6) -0.0694(6) 0.126(6) Uiso 0.5 1 d D . P O 1
O69A O 1.4333(7) 0.0588(7) -0.0541(4) 0.097(3) Uiso 0.5 1 d D . P O 1
Cl3B Cl 1.3306(4) 0.0573(3) -0.0512(2) 0.0764(15) Uiso 0.5 1 d D . P P 2
O66B O 1.3325(9) 0.0133(7) -0.0923(4) 0.095(4) Uiso 0.5 1 d D . P P 2
O67B O 1.2458(10) 0.0423(9) -0.0184(5) 0.136(5) Uiso 0.5 1 d D . P P 2
O68B O 1.3165(14) 0.1377(7) -0.0711(7) 0.147(7) Uiso 0.5 1 d D . P P 2
O69B O 1.4198(10) 0.0322(10) -0.0287(6) 0.155(6) Uiso 0.5 1 d D . P P 2
Cl4A Cl 0.3326(3) 0.2679(3) 0.23527(17) 0.0816(11) Uiso 0.5 1 d D . P Q 1
O71A O 0.3238(9) 0.2229(6) 0.1999(4) 0.110(3) Uiso 0.5 1 d D . P Q 1
O72A O 0.2728(9) 0.2317(7) 0.2829(4) 0.117(4) Uiso 0.5 1 d D . P Q 1
O73A O 0.3023(10) 0.3439(6) 0.2276(5) 0.112(4) Uiso 0.5 1 d D . P Q 1
O74A O 0.4339(9) 0.2443(9) 0.2518(6) 0.146(5) Uiso 0.5 1 d D . P Q 1
Cl4B Cl 0.3432(3) 0.2467(2) 0.25002(15) 0.0704(9) Uiso 0.5 1 d D . P R 2
O71B O 0.2666(10) 0.2170(9) 0.2343(7) 0.153(6) Uiso 0.5 1 d D . P R 2
O72B O 0.3896(14) 0.2084(10) 0.2909(6) 0.199(8) Uiso 0.5 1 d D . P R 2
O73B O 0.3184(12) 0.3303(6) 0.2453(6) 0.130(6) Uiso 0.5 1 d D . P R 2
O74B O 0.4205(15) 0.2486(13) 0.2053(7) 0.267(13) Uiso 0.5 1 d D . P R 2
Cl5A Cl 0.9733(3) 0.4238(3) 0.09281(17) 0.0714(12) Uiso 0.5 1 d D . P S 1
O76A O 0.9110(10) 0.4238(8) 0.1401(4) 0.134(4) Uiso 0.5 1 d D . P S 1
O77A O 1.0498(9) 0.4653(7) 0.0963(5) 0.128(4) Uiso 0.5 1 d D . P S 1
O78A O 1.0139(8) 0.3431(5) 0.0920(5) 0.087(3) Uiso 0.5 1 d D . P S 1
O79A O 0.9184(12) 0.4538(10) 0.0520(6) 0.181(7) Uiso 0.5 1 d D . P S 1
Cl5B Cl 0.9861(3) 0.4086(3) 0.10184(16) 0.0698(12) Uiso 0.5 1 d D . P T 2
O76B O 1.0055(10) 0.4475(7) 0.1386(5) 0.128(4) Uiso 0.5 1 d D . P T 2
O77B O 1.0306(10) 0.4492(8) 0.0546(4) 0.132(4) Uiso 0.5 1 d D . P T 2
O78B O 1.0233(8) 0.3314(5) 0.1093(5) 0.087(3) Uiso 0.5 1 d D . P T 2
O79B O 0.8792(8) 0.4233(8) 0.0937(6) 0.136(5) Uiso 0.5 1 d D . P T 2
C80 C 0.3727(9) 1.0812(9) 0.4150(6) 0.177(6) Uani 1 1 d . . . . .
H80A H 0.392595 1.095973 0.445275 0.266 Uiso 1 1 calc R U . . .
H80B H 0.406412 1.107902 0.384576 0.266 Uiso 1 1 calc R U . . .
H80C H 0.391273 1.025452 0.417063 0.266 Uiso 1 1 calc R U . . .
C81 C 0.2840(13) 1.0989(8) 0.4127(6) 0.163(7) Uani 1 1 d . . . . .
N82 N 0.1853(10) 1.1158(8) 0.4068(5) 0.188(5) Uani 1 1 d . . . . .
C83 C 0.5092(8) 0.8785(9) 0.1741(4) 0.156(5) Uani 1 1 d . . . . .
H83A H 0.534203 0.829190 0.163168 0.234 Uiso 1 1 calc R U . . .
H83B H 0.554377 0.887548 0.197607 0.234 Uiso 1 1 calc R U . . .
H83C H 0.505760 0.920120 0.144368 0.234 Uiso 1 1 calc R U . . .
C84 C 0.4138(7) 0.8767(6) 0.1987(3) 0.103(3) Uani 1 1 d . . . . .
N85 N 0.3373(6) 0.8756(5) 0.2178(3) 0.117(2) Uani 1 1 d . . . . .
C86 C 0.0499(9) 0.3339(9) 0.2356(5) 0.174(6) Uani 1 1 d . . . . .
H86A H 0.090890 0.338237 0.262414 0.260 Uiso 1 1 calc R U . . .
H86B H 0.052812 0.377742 0.207623 0.260 Uiso 1 1 calc R U . . .
H86C H 0.075087 0.285878 0.222957 0.260 Uiso 1 1 calc R U . . .
C87 C -0.0475(9) 0.3335(6) 0.2549(4) 0.118(3) Uani 1 1 d . . . . .
N88 N -0.1262(8) 0.3326(7) 0.2720(4) 0.155(4) Uani 1 1 d . . . . .
C89 C 0.2589(8) 0.3464(8) 0.1051(5) 0.158(5) Uani 1 1 d . . . . .
H89A H 0.225819 0.328361 0.080135 0.237 Uiso 1 1 calc R U . . .
H89B H 0.223433 0.396931 0.110647 0.237 Uiso 1 1 calc R U . . .
H89C H 0.258618 0.309668 0.137297 0.237 Uiso 1 1 calc R U . . .
C90 C 0.3555(6) 0.3525(5) 0.0874(3) 0.092(2) Uani 1 1 d . . . . .
N91 N 0.4347(6) 0.3577(5) 0.0718(3) 0.115(2) Uani 1 1 d . . . . .
C92 C 0.8105(8) 0.7925(9) 0.1715(4) 0.165(6) Uani 1 1 d . . . . .
H92A H 0.779308 0.842489 0.179898 0.247 Uiso 1 1 calc R U . . .
H92B H 0.825879 0.755794 0.202921 0.247 Uiso 1 1 calc R U . . .
H92C H 0.764713 0.773365 0.153106 0.247 Uiso 1 1 calc R U . . .
C93 C 0.8998(6) 0.8010(6) 0.1406(3) 0.096(2) Uani 1 1 d . . . . .
N94 N 0.9707(6) 0.8078(5) 0.1171(3) 0.118(2) Uani 1 1 d . . . . .
C95 C 0.1664(8) 0.4466(8) 0.4926(4) 0.143(4) Uani 1 1 d . . . . .
H95A H 0.125449 0.490832 0.504961 0.214 Uiso 1 1 calc R U . . .
H95B H 0.191210 0.408096 0.521578 0.214 Uiso 1 1 calc R U . . .
H95C H 0.126129 0.423925 0.473250 0.214 Uiso 1 1 calc R U . . .
C96 C 0.2460(7) 0.4707(6) 0.4616(4) 0.108(3) Uani 1 1 d . . . . .
N97 N 0.3158(7) 0.4858(6) 0.4369(3) 0.133(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A N2A 1.892(4) . ?
Fe1A N9A 1.971(5) . ?
Fe1A N14A 1.971(5) . ?
Fe1A N26A 1.905(4) . ?
Fe1A N33A 1.995(6) . ?
Fe1A N38A 1.972(5) . ?
N2A C3A 1.349(7) . ?
N2A C7A 1.324(7) . ?
C3A C4A 1.362(8) . ?
C3A N8A 1.402(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.384(9) . ?
C5A C6A 1.392(9) . ?
C5A C18A 1.506(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.377(8) . ?
C7A N13A 1.405(8) . ?
N8A N9A 1.377(7) . ?
N8A C12A 1.345(9) . ?
N9A C10A 1.334(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.367(10) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.363(10) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.369(6) . ?
N13A C17A 1.360(8) . ?
N14A C15A 1.314(8) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.416(9) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.356(10) . ?
C17A H17A 0.9500 . ?
C18A O19A 1.221(9) . ?
C18A N20A 1.317(9) . ?
N20A H20A 0.8800 . ?
N20A C21A 1.475(8) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.480(11) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.496(9) . ?
C23A O24A 1.235(10) . ?
C23A O25A 1.276(9) . ?
O25A H25A 0.8400 . ?
N26A C27A 1.311(7) . ?
N26A C31A 1.336(7) . ?
C27A C28A 1.374(7) . ?
C27A N32A 1.422(7) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.398(8) . ?
C29A C30A 1.392(8) . ?
C29A C42A 1.499(7) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.366(7) . ?
C31A N37A 1.396(7) . ?
N32A N33A 1.356(7) . ?
N32A C36A 1.340(9) . ?
N33A C34A 1.330(8) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.396(11) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.371(10) . ?
C36A H36A 0.9500 . ?
N37A N38A 1.379(6) . ?
N37A C41A 1.340(8) . ?
N38A C39A 1.316(8) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.384(10) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.360(9) . ?
C41A H41A 0.9500 . ?
C42A O43A 1.242(7) . ?
C42A N44A 1.305(8) . ?
N44A H44A 0.8800 . ?
N44A C45A 1.458(7) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.429(12) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.510(9) . ?
C47A O48A 1.133(9) . ?
C47A O49A 1.243(11) . ?
O49A H49A 0.8400 . ?
Fe1B N2B 2.044(4) . ?
Fe1B N9B 2.109(6) . ?
Fe1B N14B 2.099(6) . ?
Fe1B N26B 2.040(6) . ?
Fe1B N33B 2.084(7) . ?
Fe1B N38B 2.130(8) . ?
N2B C3B 1.335(7) . ?
N2B C7B 1.334(8) . ?
C3B C4B 1.357(8) . ?
C3B N8B 1.411(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.386(9) . ?
C5B C6B 1.386(9) . ?
C5B C18B 1.512(9) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.380(8) . ?
C7B N13B 1.390(8) . ?
N8B N9B 1.368(7) . ?
N8B C12B 1.336(9) . ?
N9B C10B 1.320(9) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.416(12) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.371(10) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.362(7) . ?
N13B C17B 1.359(9) . ?
N14B C15B 1.305(9) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.420(11) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.367(11) . ?
C17B H17B 0.9500 . ?
C18B O19B 1.156(10) . ?
C18B N20B 1.258(10) . ?
N20B H20B 0.8800 . ?
N20B C21B 1.451(8) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.398(12) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.509(9) . ?
C23B O24B 1.226(10) . ?
C23B O25B 1.209(10) . ?
O25B H25B 0.8400 . ?
N26B C27B 1.312(11) . ?
N26B C31B 1.348(11) . ?
C27B C28B 1.393(10) . ?
C27B N32B 1.398(11) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.423(13) . ?
C29B C30B 1.376(14) . ?
C29B C42B 1.546(14) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.356(12) . ?
C31B N37B 1.385(13) . ?
N32B N33B 1.363(9) . ?
N32B C36B 1.360(13) . ?
N33B C34B 1.315(11) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.384(14) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.355(15) . ?
C36B H36B 0.9500 . ?
N37B N38B 1.329(10) . ?
N37B C41B 1.375(13) . ?
N38B C39B 1.306(12) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.402(17) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.363(17) . ?
C41B H41B 0.9500 . ?
C42B O43B 1.298(17) . ?
C42B N44B 1.139(19) . ?
N44B H44B 0.8800 . ?
N44B C45B 1.530(15) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.432(17) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.506(11) . ?
C47B O48B 1.180(11) . ?
C47B O49B 1.253(12) . ?
O49B H49B 0.8400 . ?
Fe1C N2C 1.980(4) . ?
Fe1C N9C 2.044(5) . ?
Fe1C N14C 2.038(5) . ?
Fe1C N26C 1.974(4) . ?
Fe1C N33C 2.034(5) . ?
Fe1C N38C 2.042(5) . ?
N2C C3C 1.337(6) . ?
N2C C7C 1.333(6) . ?
C3C C4C 1.369(7) . ?
C3C N8C 1.414(6) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.399(7) . ?
C5C C6C 1.380(8) . ?
C5C C18C 1.499(7) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.377(7) . ?
C7C N13C 1.405(7) . ?
N8C N9C 1.374(6) . ?
N8C C12C 1.348(8) . ?
N9C C10C 1.325(7) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.392(11) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.362(9) . ?
C12C H12C 0.9500 . ?
N13C N14C 1.374(6) . ?
N13C C17C 1.355(8) . ?
N14C C15C 1.339(7) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.395(10) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.346(10) . ?
C17C H17C 0.9500 . ?
C18C O19C 1.250(7) . ?
C18C N20C 1.322(8) . ?
N20C H20C 0.8800 . ?
N20C C21C 1.462(7) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C21C C22C 1.502(10) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C22C C23C 1.526(8) . ?
C23C O24C 1.215(9) . ?
C23C O25C 1.243(9) . ?
O25C H25C 0.8400 . ?
N26C C27C 1.328(7) . ?
N26C C31C 1.339(6) . ?
C27C C28C 1.371(7) . ?
C27C N32C 1.401(7) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.406(8) . ?
C29C C30C 1.397(7) . ?
C29C C42C 1.502(7) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.368(7) . ?
C31C N37C 1.412(6) . ?
N32C N33C 1.380(6) . ?
N32C C36C 1.347(8) . ?
N33C C34C 1.328(8) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.368(11) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.382(10) . ?
C36C H36C 0.9500 . ?
N37C N38C 1.369(6) . ?
N37C C41C 1.342(8) . ?
N38C C39C 1.320(7) . ?
C39C H39C 0.9500 . ?
C39C C40C 1.405(11) . ?
C40C H40C 0.9500 . ?
C40C C41C 1.379(10) . ?
C41C H41C 0.9500 . ?
C42C O43C 1.218(8) . ?
C42C N44C 1.340(9) . ?
N44C H44C 0.8800 . ?
N44C C45C 1.447(7) . ?
C45C H45E 0.9900 . ?
C45C H45F 0.9900 . ?
C45C C46C 1.486(10) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C46C C47C 1.493(8) . ?
C47C O48C 1.209(9) . ?
C47C O49C 1.191(9) . ?
O49C H49C 0.8400 . ?
Cl0A O51A 1.414(11) . ?
Cl0A O52A 1.430(13) . ?
Cl0A O53A 1.433(12) . ?
Cl0A O54A 1.399(11) . ?
Cl0B O51B 1.435(10) . ?
Cl0B O52B 1.408(11) . ?
Cl0B O53B 1.411(12) . ?
Cl0B O54B 1.435(11) . ?
Cl1A O56A 1.649(11) . ?
Cl1A O57A 1.392(11) . ?
Cl1A O58A 1.405(11) . ?
Cl1A O59A 1.317(12) . ?
Cl1B O56B 1.361(12) . ?
Cl1B O57B 1.486(12) . ?
Cl1B O58B 1.318(13) . ?
Cl1B O59B 1.534(12) . ?
Cl2A O61A 1.415(11) . ?
Cl2A O62A 1.422(11) . ?
Cl2A O63A 1.448(10) . ?
Cl2A O64A 1.407(11) . ?
Cl2B O61B 1.421(14) . ?
Cl2B O62B 1.437(12) . ?
Cl2B O63B 1.392(13) . ?
Cl2B O64B 1.385(17) . ?
Cl3A O66A 1.397(10) . ?
Cl3A O67A 1.460(11) . ?
Cl3A O68A 1.404(11) . ?
Cl3A O69A 1.441(9) . ?
Cl3B O66B 1.476(10) . ?
Cl3B O67B 1.415(11) . ?
Cl3B O68B 1.423(12) . ?
Cl3B O69B 1.380(11) . ?
Cl4A O71A 1.389(10) . ?
Cl4A O72A 1.543(10) . ?
Cl4A O73A 1.334(10) . ?
Cl4A O74A 1.461(11) . ?
Cl4B O71B 1.391(11) . ?
Cl4B O72B 1.331(12) . ?
Cl4B O73B 1.460(11) . ?
Cl4B O74B 1.517(13) . ?
Cl5A O76A 1.456(11) . ?
Cl5A O77A 1.407(10) . ?
Cl5A O78A 1.460(10) . ?
Cl5A O79A 1.360(12) . ?
Cl5B O76B 1.387(10) . ?
Cl5B O77B 1.468(11) . ?
Cl5B O78B 1.370(9) . ?
Cl5B O79B 1.469(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C81 1.202(19) . ?
C81 N82 1.348(19) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C84 1.403(13) . ?
C84 N85 1.119(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C87 1.379(15) . ?
C87 N88 1.128(13) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C90 1.373(13) . ?
C90 N91 1.134(10) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C93 1.420(12) . ?
C93 N94 1.114(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C96 1.381(13) . ?
C96 N97 1.147(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
N2A Fe1A N9A 80.1(2) . . ?
N2A Fe1A N14A 80.2(2) . . ?
N2A Fe1A N26A 179.3(2) . . ?
N2A Fe1A N33A 100.2(2) . . ?
N2A Fe1A N38A 100.16(19) . . ?
N9A Fe1A N14A 160.3(2) . . ?
N9A Fe1A N33A 92.5(2) . . ?
N9A Fe1A N38A 92.2(2) . . ?
N14A Fe1A N33A 91.8(2) . . ?
N14A Fe1A N38A 90.3(2) . . ?
N26A Fe1A N9A 99.4(2) . . ?
N26A Fe1A N14A 100.4(2) . . ?
N26A Fe1A N33A 79.4(2) . . ?
N26A Fe1A N38A 80.23(19) . . ?
N38A Fe1A N33A 159.57(19) . . ?
C3A N2A Fe1A 119.7(4) . . ?
C7A N2A Fe1A 119.9(4) . . ?
C7A N2A C3A 120.4(5) . . ?
N2A C3A C4A 122.4(6) . . ?
N2A C3A N8A 111.3(5) . . ?
C4A C3A N8A 126.2(6) . . ?
C3A C4A H4A 121.7 . . ?
C3A C4A C5A 116.7(6) . . ?
C5A C4A H4A 121.7 . . ?
C4A C5A C6A 121.7(6) . . ?
C4A C5A C18A 115.4(6) . . ?
C6A C5A C18A 122.8(6) . . ?
C5A C6A H6A 121.4 . . ?
C7A C6A C5A 117.2(6) . . ?
C7A C6A H6A 121.4 . . ?
N2A C7A C6A 121.6(6) . . ?
N2A C7A N13A 111.2(5) . . ?
C6A C7A N13A 127.2(6) . . ?
N9A N8A C3A 115.5(5) . . ?
C12A N8A C3A 133.4(6) . . ?
C12A N8A N9A 111.1(6) . . ?
N8A N9A Fe1A 113.3(4) . . ?
C10A N9A Fe1A 143.1(5) . . ?
C10A N9A N8A 103.5(5) . . ?
N9A C10A H10A 123.7 . . ?
N9A C10A C11A 112.5(7) . . ?
C11A C10A H10A 123.7 . . ?
C10A C11A H11A 127.3 . . ?
C12A C11A C10A 105.5(6) . . ?
C12A C11A H11A 127.3 . . ?
N8A C12A C11A 107.3(7) . . ?
N8A C12A H12A 126.3 . . ?
C11A C12A H12A 126.3 . . ?
N14A N13A C7A 116.2(5) . . ?
C17A N13A C7A 132.8(5) . . ?
C17A N13A N14A 110.8(5) . . ?
N13A N14A Fe1A 112.4(4) . . ?
C15A N14A Fe1A 141.0(4) . . ?
C15A N14A N13A 106.2(5) . . ?
N14A C15A H15A 125.0 . . ?
N14A C15A C16A 110.0(6) . . ?
C16A C15A H15A 125.0 . . ?
C15A C16A H16A 126.9 . . ?
C17A C16A C15A 106.3(6) . . ?
C17A C16A H16A 126.9 . . ?
N13A C17A H17A 126.6 . . ?
C16A C17A N13A 106.8(6) . . ?
C16A C17A H17A 126.6 . . ?
O19A C18A C5A 120.7(7) . . ?
O19A C18A N20A 123.0(7) . . ?
N20A C18A C5A 116.3(6) . . ?
C18A N20A H20A 119.4 . . ?
C18A N20A C21A 121.2(7) . . ?
C21A N20A H20A 119.4 . . ?
N20A C21A H21A 109.1 . . ?
N20A C21A H21B 109.1 . . ?
N20A C21A C22A 112.5(7) . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 . . ?
C21A C22A H22A 109.3 . . ?
C21A C22A H22B 109.3 . . ?
C21A C22A C23A 111.6(7) . . ?
H22A C22A H22B 108.0 . . ?
C23A C22A H22A 109.3 . . ?
C23A C22A H22B 109.3 . . ?
O24A C23A C22A 122.3(8) . . ?
O24A C23A O25A 123.2(7) . . ?
O25A C23A C22A 114.6(7) . . ?
C23A O25A H25A 109.5 . . ?
C27A N26A Fe1A 120.6(4) . . ?
C27A N26A C31A 119.9(5) . . ?
C31A N26A Fe1A 119.5(4) . . ?
N26A C27A C28A 124.2(6) . . ?
N26A C27A N32A 111.1(5) . . ?
C28A C27A N32A 124.7(6) . . ?
C27A C28A H28A 122.3 . . ?
C27A C28A C29A 115.3(6) . . ?
C29A C28A H28A 122.3 . . ?
C28A C29A C42A 116.6(5) . . ?
C30A C29A C28A 121.3(5) . . ?
C30A C29A C42A 122.0(5) . . ?
C29A C30A H30A 121.3 . . ?
C31A C30A C29A 117.5(5) . . ?
C31A C30A H30A 121.3 . . ?
N26A C31A C30A 121.8(5) . . ?
N26A C31A N37A 111.2(5) . . ?
C30A C31A N37A 126.9(5) . . ?
N33A N32A C27A 116.1(5) . . ?
C36A N32A C27A 133.0(6) . . ?
C36A N32A N33A 110.9(5) . . ?
N32A N33A Fe1A 112.7(4) . . ?
C34A N33A Fe1A 141.3(5) . . ?
C34A N33A N32A 105.9(6) . . ?
N33A C34A H34A 124.8 . . ?
N33A C34A C35A 110.4(6) . . ?
C35A C34A H34A 124.8 . . ?
C34A C35A H35A 127.4 . . ?
C36A C35A C34A 105.1(7) . . ?
C36A C35A H35A 127.4 . . ?
N32A C36A C35A 107.7(7) . . ?
N32A C36A H36A 126.2 . . ?
C35A C36A H36A 126.2 . . ?
N38A N37A C31A 116.6(5) . . ?
C41A N37A C31A 132.2(5) . . ?
C41A N37A N38A 111.1(5) . . ?
N37A N38A Fe1A 112.4(3) . . ?
C39A N38A Fe1A 142.5(4) . . ?
C39A N38A N37A 104.8(5) . . ?
N38A C39A H39A 124.5 . . ?
N38A C39A C40A 111.0(6) . . ?
C40A C39A H39A 124.5 . . ?
C39A C40A H40A 126.8 . . ?
C41A C40A C39A 106.5(7) . . ?
C41A C40A H40A 126.8 . . ?
N37A C41A C40A 106.6(6) . . ?
N37A C41A H41A 126.7 . . ?
C40A C41A H41A 126.7 . . ?
O43A C42A C29A 119.7(5) . . ?
O43A C42A N44A 122.8(6) . . ?
N44A C42A C29A 117.5(5) . . ?
C42A N44A H44A 117.8 . . ?
C42A N44A C45A 124.4(6) . . ?
C45A N44A H44A 117.8 . . ?
N44A C45A H45A 108.9 . . ?
N44A C45A H45B 108.9 . . ?
H45A C45A H45B 107.7 . . ?
C46A C45A N44A 113.4(7) . . ?
C46A C45A H45A 108.9 . . ?
C46A C45A H45B 108.9 . . ?
C45A C46A H46A 108.4 . . ?
C45A C46A H46B 108.4 . . ?
C45A C46A C47A 115.3(7) . . ?
H46A C46A H46B 107.5 . . ?
C47A C46A H46A 108.4 . . ?
C47A C46A H46B 108.4 . . ?
O48A C47A C46A 122.3(8) . . ?
O48A C47A O49A 122.2(7) . . ?
O49A C47A C46A 115.1(8) . . ?
C47A O49A H49A 109.5 . . ?
N2B Fe1B N9B 75.29(19) . . ?
N2B Fe1B N14B 75.8(2) . . ?
N2B Fe1B N33B 104.2(2) . . ?
N2B Fe1B N38B 105.1(2) . . ?
N9B Fe1B N38B 95.6(2) . . ?
N14B Fe1B N9B 151.07(19) . . ?
N14B Fe1B N38B 92.8(3) . . ?
N26B Fe1B N2B 179.5(3) . . ?
N26B Fe1B N9B 104.6(2) . . ?
N26B Fe1B N14B 104.4(2) . . ?
N26B Fe1B N33B 76.3(3) . . ?
N26B Fe1B N38B 74.5(3) . . ?
N33B Fe1B N9B 94.4(3) . . ?
N33B Fe1B N14B 91.7(3) . . ?
N33B Fe1B N38B 150.6(3) . . ?
C3B N2B Fe1B 121.5(4) . . ?
C7B N2B Fe1B 119.9(4) . . ?
C7B N2B C3B 118.6(5) . . ?
N2B C3B C4B 123.5(6) . . ?
N2B C3B N8B 111.1(5) . . ?
C4B C3B N8B 125.4(6) . . ?
C3B C4B H4B 121.0 . . ?
C3B C4B C5B 118.0(6) . . ?
C5B C4B H4B 121.0 . . ?
C4B C5B C6B 119.6(5) . . ?
C4B C5B C18B 122.7(6) . . ?
C6B C5B C18B 117.6(6) . . ?
C5B C6B H6B 120.9 . . ?
C7B C6B C5B 118.1(6) . . ?
C7B C6B H6B 120.9 . . ?
N2B C7B C6B 122.1(6) . . ?
N2B C7B N13B 112.4(5) . . ?
C6B C7B N13B 125.5(6) . . ?
N9B N8B C3B 118.1(5) . . ?
C12B N8B C3B 130.5(5) . . ?
C12B N8B N9B 111.4(5) . . ?
N8B N9B Fe1B 114.0(4) . . ?
C10B N9B Fe1B 141.0(5) . . ?
C10B N9B N8B 105.0(6) . . ?
N9B C10B H10B 124.3 . . ?
N9B C10B C11B 111.4(7) . . ?
C11B C10B H10B 124.3 . . ?
C10B C11B H11B 127.9 . . ?
C12B C11B C10B 104.1(7) . . ?
C12B C11B H11B 127.9 . . ?
N8B C12B C11B 108.0(7) . . ?
N8B C12B H12B 126.0 . . ?
C11B C12B H12B 126.0 . . ?
N14B N13B C7B 118.4(5) . . ?
C17B N13B C7B 131.0(6) . . ?
C17B N13B N14B 110.6(6) . . ?
N13B N14B Fe1B 113.6(4) . . ?
C15B N14B Fe1B 139.8(5) . . ?
C15B N14B N13B 106.6(6) . . ?
N14B C15B H15B 124.7 . . ?
N14B C15B C16B 110.6(7) . . ?
C16B C15B H15B 124.7 . . ?
C15B C16B H16B 127.4 . . ?
C17B C16B C15B 105.1(7) . . ?
C17B C16B H16B 127.4 . . ?
N13B C17B C16B 107.1(7) . . ?
N13B C17B H17B 126.5 . . ?
C16B C17B H17B 126.5 . . ?
O19B C18B C5B 121.1(8) . . ?
O19B C18B N20B 119.2(8) . . ?
N20B C18B C5B 119.2(7) . . ?
C18B N20B H20B 118.1 . . ?
C18B N20B C21B 123.8(7) . . ?
C21B N20B H20B 118.1 . . ?
N20B C21B H21C 108.7 . . ?
N20B C21B H21D 108.7 . . ?
H21C C21B H21D 107.6 . . ?
C22B C21B N20B 114.2(8) . . ?
C22B C21B H21C 108.7 . . ?
C22B C21B H21D 108.7 . . ?
C21B C22B H22C 108.7 . . ?
C21B C22B H22D 108.7 . . ?
C21B C22B C23B 114.3(8) . . ?
H22C C22B H22D 107.6 . . ?
C23B C22B H22C 108.7 . . ?
C23B C22B H22D 108.7 . . ?
O24B C23B C22B 119.6(8) . . ?
O25B C23B C22B 119.8(8) . . ?
O25B C23B O24B 120.6(7) . . ?
C23B O25B H25B 109.5 . . ?
C27B N26B Fe1B 120.4(6) . . ?
C27B N26B C31B 119.8(8) . . ?
C31B N26B Fe1B 119.7(6) . . ?
N26B C27B C28B 123.5(9) . . ?
N26B C27B N32B 111.4(7) . . ?
C28B C27B N32B 125.1(9) . . ?
C27B C28B H28B 123.0 . . ?
C27B C28B C29B 114.0(9) . . ?
C29B C28B H28B 123.0 . . ?
C28B C29B C42B 116.0(11) . . ?
C30B C29B C28B 123.1(9) . . ?
C30B C29B C42B 120.8(11) . . ?
C29B C30B H30B 122.0 . . ?
C31B C30B C29B 116.1(10) . . ?
C31B C30B H30B 122.0 . . ?
N26B C31B C30B 123.3(11) . . ?
N26B C31B N37B 113.4(8) . . ?
C30B C31B N37B 123.3(10) . . ?
N33B N32B C27B 119.4(7) . . ?
C36B N32B C27B 131.6(9) . . ?
C36B N32B N33B 108.9(9) . . ?
N32B N33B Fe1B 112.4(5) . . ?
C34B N33B Fe1B 142.0(7) . . ?
C34B N33B N32B 105.6(8) . . ?
N33B C34B H34B 123.7 . . ?
N33B C34B C35B 112.5(10) . . ?
C35B C34B H34B 123.7 . . ?
C34B C35B H35B 128.1 . . ?
C36B C35B C34B 103.9(10) . . ?
C36B C35B H35B 128.1 . . ?
N32B C36B H36B 125.5 . . ?
C35B C36B N32B 109.1(10) . . ?
C35B C36B H36B 125.5 . . ?
N38B N37B C31B 116.9(8) . . ?
N38B N37B C41B 110.5(10) . . ?
C41B N37B C31B 132.5(11) . . ?
N37B N38B Fe1B 115.4(6) . . ?
C39B N38B Fe1B 140.0(8) . . ?
C39B N38B N37B 104.7(9) . . ?
N38B C39B H39B 122.7 . . ?
N38B C39B C40B 114.5(12) . . ?
C40B C39B H39B 122.7 . . ?
C39B C40B H40B 129.2 . . ?
C41B C40B C39B 101.6(12) . . ?
C41B C40B H40B 129.2 . . ?
N37B C41B H41B 125.7 . . ?
C40B C41B N37B 108.6(12) . . ?
C40B C41B H41B 125.7 . . ?
O43B C42B C29B 111.5(15) . . ?
N44B C42B C29B 125.3(14) . . ?
N44B C42B O43B 123.2(12) . . ?
C42B N44B H44B 124.3 . . ?
C42B N44B C45B 111.5(15) . . ?
C45B N44B H44B 124.3 . . ?
N44B C45B H45C 106.0 . . ?
N44B C45B H45D 106.0 . . ?
H45C C45B H45D 106.3 . . ?
C46B C45B N44B 125.2(13) . . ?
C46B C45B H45C 106.0 . . ?
C46B C45B H45D 106.0 . . ?
C45B C46B H46C 109.3 . . ?
C45B C46B H46D 109.3 . . ?
C45B C46B C47B 111.8(9) . . ?
H46C C46B H46D 107.9 . . ?
C47B C46B H46C 109.3 . . ?
C47B C46B H46D 109.3 . . ?
O48B C47B C46B 121.8(10) . . ?
O48B C47B O49B 120.8(8) . . ?
O49B C47B C46B 117.0(9) . . ?
C47B O49B H49B 109.5 . . ?
N2C Fe1C N9C 77.50(17) . . ?
N2C Fe1C N14C 77.66(17) . . ?
N2C Fe1C N33C 99.30(18) . . ?
N2C Fe1C N38C 105.30(17) . . ?
N14C Fe1C N9C 155.16(17) . . ?
N14C Fe1C N38C 91.1(2) . . ?
N26C Fe1C N2C 176.03(18) . . ?
N26C Fe1C N9C 104.97(17) . . ?
N26C Fe1C N14C 99.82(18) . . ?
N26C Fe1C N33C 77.69(17) . . ?
N26C Fe1C N38C 77.70(17) . . ?
N33C Fe1C N9C 90.22(19) . . ?
N33C Fe1C N14C 93.4(2) . . ?
N33C Fe1C N38C 155.40(17) . . ?
N38C Fe1C N9C 95.70(19) . . ?
C3C N2C Fe1C 120.9(3) . . ?
C7C N2C Fe1C 119.9(3) . . ?
C7C N2C C3C 119.0(4) . . ?
N2C C3C C4C 122.8(4) . . ?
N2C C3C N8C 110.8(4) . . ?
C4C C3C N8C 126.3(5) . . ?
C3C C4C H4C 121.5 . . ?
C3C C4C C5C 117.0(5) . . ?
C5C C4C H4C 121.5 . . ?
C4C C5C C18C 121.5(5) . . ?
C6C C5C C4C 121.2(5) . . ?
C6C C5C C18C 117.3(5) . . ?
C5C C6C H6C 121.6 . . ?
C7C C6C C5C 116.8(5) . . ?
C7C C6C H6C 121.6 . . ?
N2C C7C C6C 123.1(5) . . ?
N2C C7C N13C 111.9(4) . . ?
C6C C7C N13C 125.0(5) . . ?
N9C N8C C3C 117.3(4) . . ?
C12C N8C C3C 131.4(5) . . ?
C12C N8C N9C 111.2(5) . . ?
N8C N9C Fe1C 113.4(3) . . ?
C10C N9C Fe1C 141.1(5) . . ?
C10C N9C N8C 105.1(5) . . ?
N9C C10C H10C 124.7 . . ?
N9C C10C C11C 110.6(6) . . ?
C11C C10C H10C 124.7 . . ?
C10C C11C H11C 126.7 . . ?
C12C C11C C10C 106.6(6) . . ?
C12C C11C H11C 126.7 . . ?
N8C C12C C11C 106.5(6) . . ?
N8C C12C H12C 126.7 . . ?
C11C C12C H12C 126.7 . . ?
N14C N13C C7C 116.5(4) . . ?
C17C N13C C7C 132.9(5) . . ?
C17C N13C N14C 110.6(5) . . ?
N13C N14C Fe1C 113.6(3) . . ?
C15C N14C Fe1C 140.6(4) . . ?
C15C N14C N13C 105.5(5) . . ?
N14C C15C H15C 125.3 . . ?
N14C C15C C16C 109.4(6) . . ?
C16C C15C H15C 125.3 . . ?
C15C C16C H16C 126.3 . . ?
C17C C16C C15C 107.4(6) . . ?
C17C C16C H16C 126.3 . . ?
N13C C17C H17C 126.5 . . ?
C16C C17C N13C 107.0(6) . . ?
C16C C17C H17C 126.5 . . ?
O19C C18C C5C 119.5(6) . . ?
O19C C18C N20C 123.2(5) . . ?
N20C C18C C5C 117.3(5) . . ?
C18C N20C H20C 118.6 . . ?
C18C N20C C21C 122.8(5) . . ?
C21C N20C H20C 118.6 . . ?
N20C C21C H21E 109.1 . . ?
N20C C21C H21F 109.1 . . ?
N20C C21C C22C 112.7(6) . . ?
H21E C21C H21F 107.8 . . ?
C22C C21C H21E 109.1 . . ?
C22C C21C H21F 109.1 . . ?
C21C C22C H22E 109.8 . . ?
C21C C22C H22F 109.8 . . ?
C21C C22C C23C 109.6(6) . . ?
H22E C22C H22F 108.2 . . ?
C23C C22C H22E 109.8 . . ?
C23C C22C H22F 109.8 . . ?
O24C C23C C22C 122.4(6) . . ?
O24C C23C O25C 123.3(6) . . ?
O25C C23C C22C 114.3(7) . . ?
C23C O25C H25C 109.5 . . ?
C27C N26C Fe1C 120.7(3) . . ?
C27C N26C C31C 118.7(4) . . ?
C31C N26C Fe1C 120.5(3) . . ?
N26C C27C C28C 123.7(5) . . ?
N26C C27C N32C 111.2(4) . . ?
C28C C27C N32C 125.2(5) . . ?
C27C C28C H28C 121.5 . . ?
C27C C28C C29C 117.1(5) . . ?
C29C C28C H28C 121.5 . . ?
C28C C29C C42C 117.2(5) . . ?
C30C C29C C28C 119.8(5) . . ?
C30C C29C C42C 123.0(5) . . ?
C29C C30C H30C 121.2 . . ?
C31C C30C C29C 117.7(5) . . ?
C31C C30C H30C 121.2 . . ?
N26C C31C C30C 123.1(5) . . ?
N26C C31C N37C 110.9(4) . . ?
C30C C31C N37C 126.0(5) . . ?
N33C N32C C27C 117.2(4) . . ?
C36C N32C C27C 132.7(5) . . ?
C36C N32C N33C 110.1(5) . . ?
N32C N33C Fe1C 113.0(3) . . ?
C34C N33C Fe1C 141.2(5) . . ?
C34C N33C N32C 105.5(5) . . ?
N33C C34C H34C 124.3 . . ?
N33C C34C C35C 111.3(7) . . ?
C35C C34C H34C 124.3 . . ?
C34C C35C H35C 127.0 . . ?
C34C C35C C36C 106.0(7) . . ?
C36C C35C H35C 127.0 . . ?
N32C C36C C35C 107.1(7) . . ?
N32C C36C H36C 126.5 . . ?
C35C C36C H36C 126.5 . . ?
N38C N37C C31C 117.4(4) . . ?
C41C N37C C31C 131.2(5) . . ?
C41C N37C N38C 111.5(5) . . ?
N37C N38C Fe1C 113.3(3) . . ?
C39C N38C Fe1C 140.5(5) . . ?
C39C N38C N37C 106.1(5) . . ?
N38C C39C H39C 125.0 . . ?
N38C C39C C40C 109.9(6) . . ?
C40C C39C H39C 125.0 . . ?
C39C C40C H40C 126.9 . . ?
C41C C40C C39C 106.2(6) . . ?
C41C C40C H40C 126.9 . . ?
N37C C41C C40C 106.3(7) . . ?
N37C C41C H41C 126.8 . . ?
C40C C41C H41C 126.8 . . ?
O43C C42C C29C 119.7(6) . . ?
O43C C42C N44C 123.5(6) . . ?
N44C C42C C29C 116.8(6) . . ?
C42C N44C H44C 120.0 . . ?
C42C N44C C45C 119.9(6) . . ?
C45C N44C H44C 120.0 . . ?
N44C C45C H45E 109.0 . . ?
N44C C45C H45F 109.0 . . ?
N44C C45C C46C 112.8(6) . . ?
H45E C45C H45F 107.8 . . ?
C46C C45C H45E 109.0 . . ?
C46C C45C H45F 109.0 . . ?
C45C C46C H46E 109.5 . . ?
C45C C46C H46F 109.5 . . ?
C45C C46C C47C 110.6(6) . . ?
H46E C46C H46F 108.1 . . ?
C47C C46C H46E 109.5 . . ?
C47C C46C H46F 109.5 . . ?
O48C C47C C46C 118.3(7) . . ?
O49C C47C C46C 119.9(7) . . ?
O49C C47C O48C 121.8(7) . . ?
C47C O49C H49C 109.5 . . ?
O51A Cl0A O52A 106.9(11) . . ?
O51A Cl0A O53A 109.0(9) . . ?
O52A Cl0A O53A 109.6(12) . . ?
O54A Cl0A O51A 107.8(8) . . ?
O54A Cl0A O52A 112.2(11) . . ?
O54A Cl0A O53A 111.3(9) . . ?
O52B Cl0B O51B 109.8(8) . . ?
O52B Cl0B O53B 108.2(9) . . ?
O52B Cl0B O54B 111.3(9) . . ?
O53B Cl0B O51B 107.9(8) . . ?
O53B Cl0B O54B 107.5(9) . . ?
O54B Cl0B O51B 112.1(8) . . ?
O57A Cl1A O56A 100.0(8) . . ?
O57A Cl1A O58A 112.1(9) . . ?
O58A Cl1A O56A 92.0(8) . . ?
O59A Cl1A O56A 101.7(9) . . ?
O59A Cl1A O57A 124.4(10) . . ?
O59A Cl1A O58A 117.5(10) . . ?
O56B Cl1B O57B 103.6(9) . . ?
O56B Cl1B O59B 108.2(10) . . ?
O57B Cl1B O59B 96.2(8) . . ?
O58B Cl1B O56B 123.9(12) . . ?
O58B Cl1B O57B 115.3(11) . . ?
O58B Cl1B O59B 106.0(10) . . ?
O61A Cl2A O62A 111.8(9) . . ?
O61A Cl2A O63A 115.4(9) . . ?
O62A Cl2A O63A 108.3(8) . . ?
O64A Cl2A O61A 107.4(9) . . ?
O64A Cl2A O62A 106.2(9) . . ?
O64A Cl2A O63A 107.2(8) . . ?
O61B Cl2B O62B 98.8(12) . . ?
O63B Cl2B O61B 103.3(12) . . ?
O63B Cl2B O62B 117.4(11) . . ?
O64B Cl2B O61B 108.6(15) . . ?
O64B Cl2B O62B 123.0(14) . . ?
O64B Cl2B O63B 103.7(14) . . ?
O66A Cl3A O67A 110.6(8) . . ?
O66A Cl3A O68A 109.0(8) . . ?
O66A Cl3A O69A 112.0(7) . . ?
O68A Cl3A O67A 109.4(9) . . ?
O68A Cl3A O69A 111.8(8) . . ?
O69A Cl3A O67A 103.9(7) . . ?
O67B Cl3B O66B 106.0(8) . . ?
O67B Cl3B O68B 107.4(9) . . ?
O68B Cl3B O66B 110.2(9) . . ?
O69B Cl3B O66B 106.6(8) . . ?
O69B Cl3B O67B 114.1(9) . . ?
O69B Cl3B O68B 112.3(9) . . ?
O71A Cl4A O72A 103.0(7) . . ?
O71A Cl4A O74A 106.2(8) . . ?
O73A Cl4A O71A 122.7(8) . . ?
O73A Cl4A O72A 107.8(8) . . ?
O73A Cl4A O74A 113.9(8) . . ?
O74A Cl4A O72A 100.4(8) . . ?
O71B Cl4B O73B 110.7(9) . . ?
O71B Cl4B O74B 104.3(10) . . ?
O72B Cl4B O71B 119.0(10) . . ?
O72B Cl4B O73B 117.0(10) . . ?
O72B Cl4B O74B 106.9(10) . . ?
O73B Cl4B O74B 95.1(9) . . ?
O76A Cl5A O78A 105.5(7) . . ?
O77A Cl5A O76A 106.3(8) . . ?
O77A Cl5A O78A 110.5(7) . . ?
O79A Cl5A O76A 110.9(9) . . ?
O79A Cl5A O77A 113.3(9) . . ?
O79A Cl5A O78A 110.1(9) . . ?
O76B Cl5B O77B 103.8(8) . . ?
O76B Cl5B O79B 110.7(8) . . ?
O77B Cl5B O79B 103.4(8) . . ?
O78B Cl5B O76B 115.4(8) . . ?
O78B Cl5B O77B 110.9(8) . . ?
O78B Cl5B O79B 111.6(7) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
C80 C81 N82 175.3(15) . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
N85 C84 C83 179.3(13) . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
N88 C87 C86 178.2(14) . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
N91 C90 C89 178.6(11) . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
N94 C93 C92 178.8(11) . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
N97 C96 C95 175.3(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N20A H20A O56A 0.88 2.13 2.909(12) 147.0 . yes
N20A H20A O56B 0.88 2.48 3.133(19) 131.8 . yes
O25A H25A O48B 0.84 1.81 2.643(8) 173.2 2_466 yes
N44A H44A O51A 0.88 2.15 2.992(13) 159.7 . yes
N44A H44A O51B 0.88 2.15 2.991(12) 159.8 . yes
O49A H49A O24C 0.84 1.82 2.657(7) 172.8 1_665 yes
N20B H20B O76B 0.88 2.31 2.843(11) 119.3 . yes
O25B H25B O48C 0.84 1.87 2.678(6) 160.3 2_865 yes
N44B H44B O19A 0.88 2.35 3.099(13) 143.7 2_566 yes
O49B H49B O24A 0.84 2.34 2.650(9) 102.0 2_466 yes
N20C H20C O43A 0.88 2.07 2.945(5) 173.0 1_545 yes
O25C H25C O48A 0.84 1.84 2.683(6) 176.2 1_445 yes
N44C H44C O19C 0.88 2.17 3.038(8) 168.3 1_655 yes
O49C H49C O24B 0.84 1.82 2.645(6) 165.9 2_865 yes

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 -179.6(5) . . . . ?
Fe1A N2A C3A N8A -0.5(7) . . . . ?
Fe1A N2A C7A C6A -179.8(5) . . . . ?
Fe1A N2A C7A N13A 2.5(7) . . . . ?
Fe1A N9A C10A C11A -176.7(6) . . . . ?
Fe1A N14A C15A C16A 169.5(6) . . . . ?
Fe1A N26A C27A C28A -176.8(5) . . . . ?
Fe1A N26A C27A N32A 3.9(7) . . . . ?
Fe1A N26A C31A C30A 179.2(4) . . . . ?
Fe1A N26A C31A N37A 1.1(6) . . . . ?
Fe1A N33A C34A C35A 176.1(6) . . . . ?
Fe1A N38A C39A C40A 173.5(5) . . . . ?
N2A C3A C4A C5A -1.1(10) . . . . ?
N2A C3A N8A N9A -0.4(8) . . . . ?
N2A C3A N8A C12A -177.3(7) . . . . ?
N2A C7A N13A N14A -3.8(8) . . . . ?
N2A C7A N13A C17A 169.8(7) . . . . ?
C3A N2A C7A C6A -0.3(10) . . . . ?
C3A N2A C7A N13A -178.0(5) . . . . ?
C3A C4A C5A C6A 0.7(10) . . . . ?
C3A C4A C5A C18A 177.7(6) . . . . ?
C3A N8A N9A Fe1A 1.0(7) . . . . ?
C3A N8A N9A C10A -177.3(6) . . . . ?
C3A N8A C12A C11A 175.8(7) . . . . ?
C4A C3A N8A N9A 178.7(6) . . . . ?
C4A C3A N8A C12A 1.7(12) . . . . ?
C4A C5A C6A C7A -0.1(10) . . . . ?
C4A C5A C18A O19A -19.3(11) . . . . ?
C4A C5A C18A N20A 160.6(7) . . . . ?
C5A C6A C7A N2A -0.1(10) . . . . ?
C5A C6A C7A N13A 177.2(6) . . . . ?
C5A C18A N20A C21A -178.5(7) . . . . ?
C6A C5A C18A O19A 157.6(8) . . . . ?
C6A C5A C18A N20A -22.4(11) . . . . ?
C6A C7A N13A N14A 178.6(6) . . . . ?
C6A C7A N13A C17A -7.7(12) . . . . ?
C7A N2A C3A C4A 0.9(9) . . . . ?
C7A N2A C3A N8A 180.0(6) . . . . ?
C7A N13A N14A Fe1A 3.4(7) . . . . ?
C7A N13A N14A C15A 177.3(6) . . . . ?
C7A N13A C17A C16A -176.1(7) . . . . ?
N8A C3A C4A C5A 180.0(6) . . . . ?
N8A N9A C10A C11A 0.7(8) . . . . ?
N9A Fe1A N2A C3A 0.8(5) . . . . ?
N9A Fe1A N2A C7A -179.6(5) . . . . ?
N9A N8A C12A C11A -1.3(9) . . . . ?
N9A C10A C11A C12A -1.4(10) . . . . ?
C10A C11A C12A N8A 1.6(9) . . . . ?
C12A N8A N9A Fe1A 178.6(5) . . . . ?
C12A N8A N9A C10A 0.4(8) . . . . ?
N13A N14A C15A C16A -1.5(8) . . . . ?
N14A Fe1A N2A C3A 179.9(5) . . . . ?
N14A Fe1A N2A C7A -0.6(5) . . . . ?
N14A N13A C17A C16A -2.2(9) . . . . ?
N14A C15A C16A C17A 0.2(9) . . . . ?
C15A C16A C17A N13A 1.2(9) . . . . ?
C17A N13A N14A Fe1A -171.6(5) . . . . ?
C17A N13A N14A C15A 2.3(8) . . . . ?
C18A C5A C6A C7A -176.8(6) . . . . ?
C18A N20A C21A C22A 90.8(10) . . . . ?
O19A C18A N20A C21A 1.4(13) . . . . ?
N20A C21A C22A C23A 176.4(7) . . . . ?
C21A C22A C23A O24A 23.3(13) . . . . ?
C21A C22A C23A O25A -155.6(8) . . . . ?
N26A C27A C28A C29A -1.3(9) . . . . ?
N26A C27A N32A N33A -5.4(8) . . . . ?
N26A C27A N32A C36A 177.5(8) . . . . ?
N26A C31A N37A N38A -1.8(7) . . . . ?
N26A C31A N37A C41A 175.3(6) . . . . ?
C27A N26A C31A C30A 1.7(8) . . . . ?
C27A N26A C31A N37A -176.4(5) . . . . ?
C27A C28A C29A C30A -0.4(9) . . . . ?
C27A C28A C29A C42A 175.3(6) . . . . ?
C27A N32A N33A Fe1A 4.5(7) . . . . ?
C27A N32A N33A C34A -178.3(6) . . . . ?
C27A N32A C36A C35A 177.8(7) . . . . ?
C28A C27A N32A N33A 175.2(6) . . . . ?
C28A C27A N32A C36A -1.9(12) . . . . ?
C28A C29A C30A C31A 2.6(9) . . . . ?
C28A C29A C42A O43A -48.2(9) . . . . ?
C28A C29A C42A N44A 131.5(7) . . . . ?
C29A C30A C31A N26A -3.2(8) . . . . ?
C29A C30A C31A N37A 174.5(5) . . . . ?
C29A C42A N44A C45A -177.2(7) . . . . ?
C30A C29A C42A O43A 127.4(7) . . . . ?
C30A C29A C42A N44A -52.9(9) . . . . ?
C30A C31A N37A N38A -179.7(5) . . . . ?
C30A C31A N37A C41A -2.7(10) . . . . ?
C31A N26A C27A C28A 0.7(9) . . . . ?
C31A N26A C27A N32A -178.6(5) . . . . ?
C31A N37A N38A Fe1A 1.6(6) . . . . ?
C31A N37A N38A C39A 176.7(5) . . . . ?
C31A N37A C41A C40A -176.7(6) . . . . ?
N32A C27A C28A C29A 178.0(6) . . . . ?
N32A N33A C34A C35A 0.4(9) . . . . ?
N33A Fe1A N2A C3A -90.0(5) . . . . ?
N33A Fe1A N2A C7A 89.5(5) . . . . ?
N33A N32A C36A C35A 0.6(10) . . . . ?
N33A C34A C35A C36A 0.0(11) . . . . ?
C34A C35A C36A N32A -0.3(11) . . . . ?
C36A N32A N33A Fe1A -177.7(5) . . . . ?
C36A N32A N33A C34A -0.6(8) . . . . ?
N37A N38A C39A C40A 1.1(8) . . . . ?
N38A Fe1A N2A C3A 91.3(5) . . . . ?
N38A Fe1A N2A C7A -89.2(5) . . . . ?
N38A N37A C41A C40A 0.5(8) . . . . ?
N38A C39A C40A C41A -0.8(9) . . . . ?
C39A C40A C41A N37A 0.1(9) . . . . ?
C41A N37A N38A Fe1A -176.0(4) . . . . ?
C41A N37A N38A C39A -1.0(7) . . . . ?
C42A C29A C30A C31A -172.9(5) . . . . ?
C42A N44A C45A C46A -107.6(10) . . . . ?
O43A C42A N44A C45A 2.6(12) . . . . ?
N44A C45A C46A C47A -179.6(9) . . . . ?
C45A C46A C47A O48A -24.1(18) . . . . ?
C45A C46A C47A O49A 149.7(12) . . . . ?
Fe1B N2B C3B C4B 178.7(5) . . . . ?
Fe1B N2B C3B N8B -2.1(7) . . . . ?
Fe1B N2B C7B C6B 179.8(5) . . . . ?
Fe1B N2B C7B N13B -0.9(7) . . . . ?
Fe1B N9B C10B C11B 178.3(6) . . . . ?
Fe1B N14B C15B C16B -178.2(6) . . . . ?
Fe1B N26B C27B C28B -178.3(6) . . . . ?
Fe1B N26B C27B N32B 1.9(9) . . . . ?
Fe1B N26B C31B C30B 175.0(6) . . . . ?
Fe1B N26B C31B N37B -3.4(9) . . . . ?
Fe1B N33B C34B C35B -178.5(8) . . . . ?
Fe1B N38B C39B C40B -179.4(9) . . . . ?
N2B C3B C4B C5B 1.1(10) . . . . ?
N2B C3B N8B N9B 0.9(8) . . . . ?
N2B C3B N8B C12B -179.4(7) . . . . ?
N2B C7B N13B N14B 1.1(9) . . . . ?
N2B C7B N13B C17B -177.5(7) . . . . ?
C3B N2B C7B C6B -0.7(10) . . . . ?
C3B N2B C7B N13B 178.6(6) . . . . ?
C3B C4B C5B C6B 0.1(11) . . . . ?
C3B C4B C5B C18B 179.2(7) . . . . ?
C3B N8B N9B Fe1B 0.6(7) . . . . ?
C3B N8B N9B C10B -179.5(6) . . . . ?
C3B N8B C12B C11B -179.3(7) . . . . ?
C4B C3B N8B N9B -179.9(6) . . . . ?
C4B C3B N8B C12B -0.1(12) . . . . ?
C4B C5B C6B C7B -1.5(11) . . . . ?
C4B C5B C18B O19B 170.9(14) . . . . ?
C4B C5B C18B N20B -0.5(14) . . . . ?
C5B C6B C7B N2B 1.9(10) . . . . ?
C5B C6B C7B N13B -177.4(7) . . . . ?
C5B C18B N20B C21B 178.5(8) . . . . ?
C6B C5B C18B O19B -10.0(18) . . . . ?
C6B C5B C18B N20B 178.7(9) . . . . ?
C6B C7B N13B N14B -179.6(7) . . . . ?
C6B C7B N13B C17B 1.8(12) . . . . ?
C7B N2B C3B C4B -0.8(10) . . . . ?
C7B N2B C3B N8B 178.4(5) . . . . ?
C7B N13B N14B Fe1B -0.8(8) . . . . ?
C7B N13B N14B C15B -179.0(7) . . . . ?
C7B N13B C17B C16B 179.7(7) . . . . ?
N8B C3B C4B C5B -178.0(6) . . . . ?
N8B N9B C10B C11B -1.6(9) . . . . ?
N9B N8B C12B C11B 0.5(9) . . . . ?
N9B C10B C11B C12B 1.9(10) . . . . ?
C10B C11B C12B N8B -1.3(10) . . . . ?
C12B N8B N9B Fe1B -179.2(5) . . . . ?
C12B N8B N9B C10B 0.7(8) . . . . ?
N13B N14B C15B C16B -0.7(10) . . . . ?
N14B N13B C17B C16B 1.0(10) . . . . ?
N14B C15B C16B C17B 1.3(11) . . . . ?
C15B C16B C17B N13B -1.4(10) . . . . ?
C17B N13B N14B Fe1B 178.1(5) . . . . ?
C17B N13B N14B C15B -0.2(9) . . . . ?
C18B C5B C6B C7B 179.3(7) . . . . ?
C18B N20B C21B C22B 79.9(14) . . . . ?
O19B C18B N20B C21B 7(2) . . . . ?
N20B C21B C22B C23B -176.9(8) . . . . ?
C21B C22B C23B O24B -22.5(15) . . . . ?
C21B C22B C23B O25B 156.8(11) . . . . ?
N26B C27B C28B C29B 1.3(11) . . . . ?
N26B C27B N32B N33B -2.0(10) . . . . ?
N26B C27B N32B C36B -178.3(10) . . . . ?
N26B C31B N37B N38B 1.9(11) . . . . ?
N26B C31B N37B C41B -176.6(10) . . . . ?
C27B N26B C31B C30B -4.2(12) . . . . ?
C27B N26B C31B N37B 177.5(7) . . . . ?
C27B C28B C29B C30B -0.3(12) . . . . ?
C27B C28B C29B C42B 176.0(8) . . . . ?
C27B N32B N33B Fe1B 1.2(9) . . . . ?
C27B N32B N33B C34B -178.4(8) . . . . ?
C27B N32B C36B C35B 177.9(9) . . . . ?
C28B C27B N32B N33B 178.2(7) . . . . ?
C28B C27B N32B C36B 1.9(15) . . . . ?
C28B C29B C30B C31B -2.6(13) . . . . ?
C28B C29B C42B O43B -152.6(10) . . . . ?
C28B C29B C42B N44B 26(2) . . . . ?
C29B C30B C31B N26B 4.9(13) . . . . ?
C29B C30B C31B N37B -176.9(8) . . . . ?
C29B C42B N44B C45B 169.6(10) . . . . ?
C30B C29B C42B O43B 23.8(14) . . . . ?
C30B C29B C42B N44B -157.1(17) . . . . ?
C30B C31B N37B N38B -176.4(8) . . . . ?
C30B C31B N37B C41B 5.1(16) . . . . ?
C31B N26B C27B C28B 0.8(12) . . . . ?
C31B N26B C27B N32B -179.0(7) . . . . ?
C31B N37B N38B Fe1B 0.2(10) . . . . ?
C31B N37B N38B C39B 180.0(8) . . . . ?
C31B N37B C41B C40B 179.7(11) . . . . ?
N32B C27B C28B C29B -178.9(7) . . . . ?
N32B N33B C34B C35B 0.8(11) . . . . ?
N33B N32B C36B C35B 1.3(13) . . . . ?
N33B C34B C35B C36B -0.1(14) . . . . ?
C34B C35B C36B N32B -0.7(14) . . . . ?
C36B N32B N33B Fe1B 178.3(7) . . . . ?
C36B N32B N33B C34B -1.3(10) . . . . ?
N37B N38B C39B C40B 0.9(13) . . . . ?
N38B N37B C41B C40B 1.0(14) . . . . ?
N38B C39B C40B C41B -0.3(16) . . . . ?
C39B C40B C41B N37B -0.4(15) . . . . ?
C41B N37B N38B Fe1B 179.1(7) . . . . ?
C41B N37B N38B C39B -1.2(11) . . . . ?
C42B C29B C30B C31B -178.7(8) . . . . ?
C42B N44B C45B C46B -75(2) . . . . ?
O43B C42B N44B C45B -11(3) . . . . ?
N44B C45B C46B C47B -165.6(14) . . . . ?
C45B C46B C47B O48B 54.6(19) . . . . ?
C45B C46B C47B O49B -132.2(15) . . . . ?
Fe1C N2C C3C C4C 176.3(4) . . . . ?
Fe1C N2C C3C N8C -1.7(6) . . . . ?
Fe1C N2C C7C C6C -174.7(4) . . . . ?
Fe1C N2C C7C N13C 5.3(6) . . . . ?
Fe1C N9C C10C C11C 172.6(5) . . . . ?
Fe1C N14C C15C C16C 171.6(6) . . . . ?
Fe1C N26C C27C C28C -175.4(4) . . . . ?
Fe1C N26C C27C N32C 4.0(6) . . . . ?
Fe1C N26C C31C C30C 176.8(4) . . . . ?
Fe1C N26C C31C N37C -2.7(6) . . . . ?
Fe1C N33C C34C C35C 170.9(6) . . . . ?
Fe1C N38C C39C C40C 174.8(5) . . . . ?
N2C C3C C4C C5C -2.2(8) . . . . ?
N2C C3C N8C N9C -1.0(6) . . . . ?
N2C C3C N8C C12C 176.7(6) . . . . ?
N2C C7C N13C N14C -7.5(7) . . . . ?
N2C C7C N13C C17C 173.3(7) . . . . ?
C3C N2C C7C C6C 0.8(8) . . . . ?
C3C N2C C7C N13C -179.2(4) . . . . ?
C3C C4C C5C C6C 2.0(8) . . . . ?
C3C C4C C5C C18C -176.2(5) . . . . ?
C3C N8C N9C Fe1C 3.1(6) . . . . ?
C3C N8C N9C C10C 177.6(5) . . . . ?
C3C N8C C12C C11C -177.5(6) . . . . ?
C4C C3C N8C N9C -179.0(5) . . . . ?
C4C C3C N8C C12C -1.3(9) . . . . ?
C4C C5C C6C C7C -0.5(8) . . . . ?
C4C C5C C18C O19C 137.5(6) . . . . ?
C4C C5C C18C N20C -43.2(8) . . . . ?
C5C C6C C7C N2C -0.9(9) . . . . ?
C5C C6C C7C N13C 179.1(5) . . . . ?
C5C C18C N20C C21C -172.8(6) . . . . ?
C6C C5C C18C O19C -40.8(8) . . . . ?
C6C C5C C18C N20C 138.5(6) . . . . ?
C6C C7C N13C N14C 172.5(5) . . . . ?
C6C C7C N13C C17C -6.7(11) . . . . ?
C7C N2C C3C C4C 0.9(8) . . . . ?
C7C N2C C3C N8C -177.1(4) . . . . ?
C7C N13C N14C Fe1C 6.3(6) . . . . ?
C7C N13C N14C C15C -178.8(5) . . . . ?
C7C N13C C17C C16C 179.4(7) . . . . ?
N8C C3C C4C C5C 175.5(5) . . . . ?
N8C N9C C10C C11C 0.6(7) . . . . ?
N9C N8C C12C C11C 0.3(7) . . . . ?
N9C C10C C11C C12C -0.5(9) . . . . ?
C10C C11C C12C N8C 0.1(8) . . . . ?
C12C N8C N9C Fe1C -175.0(4) . . . . ?
C12C N8C N9C C10C -0.5(7) . . . . ?
N13C N14C C15C C16C -1.0(8) . . . . ?
N14C N13C C17C C16C 0.1(9) . . . . ?
N14C C15C C16C C17C 1.1(10) . . . . ?
C15C C16C C17C N13C -0.7(10) . . . . ?
C17C N13C N14C Fe1C -174.3(5) . . . . ?
C17C N13C N14C C15C 0.6(7) . . . . ?
C18C C5C C6C C7C 177.8(5) . . . . ?
C18C N20C C21C C22C -76.7(9) . . . . ?
O19C C18C N20C C21C 6.5(10) . . . . ?
N20C C21C C22C C23C -173.6(6) . . . . ?
C21C C22C C23C O24C 27.7(11) . . . . ?
C21C C22C C23C O25C -154.0(8) . . . . ?
N26C C27C C28C C29C -1.1(9) . . . . ?
N26C C27C N32C N33C -6.0(7) . . . . ?
N26C C27C N32C C36C 173.7(7) . . . . ?
N26C C31C N37C N38C -0.9(7) . . . . ?
N26C C31C N37C C41C 178.8(6) . . . . ?
C27C N26C C31C C30C 1.0(8) . . . . ?
C27C N26C C31C N37C -178.4(5) . . . . ?
C27C C28C C29C C30C 0.6(8) . . . . ?
C27C C28C C29C C42C 179.7(6) . . . . ?
C27C N32C N33C Fe1C 5.3(6) . . . . ?
C27C N32C N33C C34C 179.8(6) . . . . ?
C27C N32C C36C C35C -178.7(7) . . . . ?
C28C C27C N32C N33C 173.5(5) . . . . ?
C28C C27C N32C C36C -6.8(11) . . . . ?
C28C C29C C30C C31C 0.5(8) . . . . ?
C28C C29C C42C O43C -29.9(10) . . . . ?
C28C C29C C42C N44C 149.9(6) . . . . ?
C29C C30C C31C N26C -1.4(8) . . . . ?
C29C C30C C31C N37C 177.9(5) . . . . ?
C29C C42C N44C C45C -177.1(6) . . . . ?
C30C C29C C42C O43C 149.1(7) . . . . ?
C30C C29C C42C N44C -31.1(9) . . . . ?
C30C C31C N37C N38C 179.7(5) . . . . ?
C30C C31C N37C C41C -0.6(10) . . . . ?
C31C N26C C27C C28C 0.3(8) . . . . ?
C31C N26C C27C N32C 179.8(5) . . . . ?
C31C N37C N38C Fe1C 3.7(6) . . . . ?
C31C N37C N38C C39C -179.3(5) . . . . ?
C31C N37C C41C C40C 179.6(6) . . . . ?
N32C C27C C28C C29C 179.5(5) . . . . ?
N32C N33C C34C C35C -1.1(9) . . . . ?
N33C N32C C36C C35C 1.0(9) . . . . ?
N33C C34C C35C C36C 1.7(11) . . . . ?
C34C C35C C36C N32C -1.6(11) . . . . ?
C36C N32C N33C Fe1C -174.5(5) . . . . ?
C36C N32C N33C C34C 0.1(8) . . . . ?
N37C N38C C39C C40C -0.8(8) . . . . ?
N38C N37C C41C C40C -0.7(8) . . . . ?
N38C C39C C40C C41C 0.5(9) . . . . ?
C39C C40C C41C N37C 0.1(9) . . . . ?
C41C N37C N38C Fe1C -176.0(4) . . . . ?
C41C N37C N38C C39C 1.0(7) . . . . ?
C42C C29C C30C C31C -178.5(6) . . . . ?
C42C N44C C45C C46C -77.5(9) . . . . ?
O43C C42C N44C C45C 2.7(12) . . . . ?
N44C C45C C46C C47C -179.0(6) . . . . ?
C45C C46C C47C O48C -123.4(9) . . . . ?
C45C C46C C47C O49C 58.7(12) . . . . ?

_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_conma-fe
_database_code_depnum_ccdc_archive 'CCDC 2074280'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'Bis[(2,6-di{pyrazol-1-yl}pyridine-4-carbonyl)amino]acetic acid iron(II) diperchlorate acetonitrile solvate ([Fe(L5)2][ClO4]2.MeCN)'
_chemical_formula_moiety         'C28 H24 Fe N12 O6, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H27 Cl2 Fe N13 O14'
_chemical_formula_weight         920.39
_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'
Cl Cl 0.3639 0.7018 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7327(2)
_cell_length_b                   16.1080(2)
_cell_length_c                   16.7324(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.0283(14)
_cell_angle_gamma                90
_cell_volume                     3692.16(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6246
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.38
_cell_measurement_theta_min      3.83
_exptl_absorpt_coefficient_mu    5.384
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14682
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.452
_diffrn_reflns_theta_min         3.814
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.973
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                6171
_reflns_number_total             7220
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.045
_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)+(0.1345P)²+3.7570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2082
_refine_special_details          
;
 Both anions exhibit minor disorder over two orientations, which refined
 to occupancy ratios of 0.87:0.13 and 0.90:0.10. The refined distance 
 restraints applied to those residues are listed below. An antibumping 
 restraint was also required to prevent one of the minor anion sites 
 refining to close to a carboxamido O atom. All non-H atoms except the 
 minor anion disorder sites were refined anisotropically and H atoms 
 were placed in calculated positions and refined using a riding model. 
 The highest residual Fourier peak of +1.6 e.Å⁻³ is within one of 
 the disordered anions. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl48-O49A = Cl48-O50A = Cl48-O51A = Cl48-O52A
 1.43287 with sigma of 0.02
 Cl48-O49B = Cl48-O50B = Cl48-O51B = Cl48-O52B
 1.43287 with sigma of 0.02
 O49A-O50A = O49A-O51A = O49A-O52A = O50A-O51A = O50A-O52A = O51A-O52A
 2.339877 with sigma of 0.02
 O49B-O50B = O49B-O51B = O49B-O52B = O50B-O51B = O50B-O52B = O51B-O52B
 2.339877 with sigma of 0.02
 Cl5A-O54A = Cl5A-O55A = Cl5A-O56A = Cl5A-O57A
 1.43287 with sigma of 0.02
 Cl5B-O54B = Cl5B-O55B = Cl5B-O56B = Cl5B-O57B
 1.43287 with sigma of 0.02
 O54A-O55A = O54A-O56A = O54A-O57A = O55A-O56A = O55A-O57A = O56A-O57A
 2.339877 with sigma of 0.02
 O54B-O55B = O54B-O56B = O54B-O57B = O55B-O56B = O55B-O57B = O56B-O57B
 2.339877 with sigma of 0.02
 O42-O54B_$3
 -2.9 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: O49A(0.9) O50A(0.9) O51A(0.9) O52A(0.9) O49B(0.1) O50B(0.1)
 O51B(0.1) O52B(0.1) Cl5A(0.87) O54A(0.87) O55A(0.87) O56A(0.87) O57A(0.87)
 Cl5B(0.13) O54B(0.13) O55B(0.13) O56B(0.13) O57B(0.13)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 N20(H20), C27(H27), C29(H29), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39),
  C40(H40), N43(H43)
4.c Tetrahedral OH refined with riding coordinates:
 O24(H24), O47(H47)
4.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C)
;
_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 0.70364(4) 0.73051(4) 0.34627(3) 0.03519(19) Uani 1 1 d . . . . .
N2 N 0.5771(2) 0.74212(19) 0.29452(18) 0.0336(6) Uani 1 1 d . . . . .
C3 C 0.5119(3) 0.7935(2) 0.3236(2) 0.0346(7) Uani 1 1 d . . . . .
C4 C 0.4204(3) 0.8064(2) 0.2872(2) 0.0362(8) Uani 1 1 d . . . . .
H4 H 0.374598 0.841928 0.310102 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3978(3) 0.7651(2) 0.2152(2) 0.0344(8) Uani 1 1 d . . . . .
C6 C 0.4646(3) 0.7110(2) 0.1841(2) 0.0358(7) Uani 1 1 d . . . . .
H6 H 0.449640 0.682486 0.135135 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5529(3) 0.7003(2) 0.2268(2) 0.0368(8) Uani 1 1 d . . . . .
N8 N 0.5511(2) 0.8321(2) 0.3944(2) 0.0388(7) Uani 1 1 d . . . . .
N9 N 0.6473(2) 0.8127(2) 0.41838(19) 0.0385(7) Uani 1 1 d . . . . .
C10 C 0.6663(3) 0.8576(3) 0.4840(3) 0.0474(10) Uani 1 1 d . . . . .
H10 H 0.727856 0.858541 0.513670 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5853(3) 0.9032(3) 0.5046(3) 0.0521(11) Uani 1 1 d . . . . .
H11 H 0.580992 0.938666 0.549583 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5130(3) 0.8857(3) 0.4458(3) 0.0472(10) Uani 1 1 d . . . . .
H12 H 0.448516 0.907328 0.442092 0.057 Uiso 1 1 calc R U . . .
N13 N 0.6297(2) 0.6491(2) 0.20637(19) 0.0383(7) Uani 1 1 d . . . . .
N14 N 0.7149(2) 0.6531(2) 0.2553(2) 0.0406(7) Uani 1 1 d . . . . .
C15 C 0.7759(3) 0.6027(3) 0.2224(3) 0.0481(10) Uani 1 1 d . . . . .
H15 H 0.841233 0.593273 0.242893 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7328(4) 0.5648(3) 0.1535(3) 0.0540(11) Uani 1 1 d . . . . .
H16 H 0.762255 0.526148 0.119710 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6393(3) 0.5948(3) 0.1447(2) 0.0462(9) Uani 1 1 d . . . . .
H17 H 0.590649 0.580582 0.103820 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3019(3) 0.7758(2) 0.1666(2) 0.0390(8) Uani 1 1 d . . . . .
O19 O 0.2940(2) 0.7501(2) 0.0970(2) 0.0562(8) Uani 1 1 d . . . . .
N20 N 0.2298(2) 0.8148(2) 0.2002(2) 0.0425(7) Uani 1 1 d . . . . .
H20 H 0.241600 0.839328 0.246887 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1321(3) 0.8177(3) 0.1610(3) 0.0460(9) Uani 1 1 d . . . . .
H21A H 0.136922 0.815020 0.102347 0.055 Uiso 1 1 calc R U . . .
H21B H 0.101841 0.871561 0.173387 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0666(3) 0.7488(3) 0.1856(3) 0.0455(9) Uani 1 1 d . . . . .
O23 O -0.0140(2) 0.7375(2) 0.1538(3) 0.0630(10) Uani 1 1 d . . . . .
O24 O 0.1035(2) 0.7053(2) 0.2464(2) 0.0592(9) Uani 1 1 d . . . . .
H24 H 0.064023 0.667777 0.257198 0.071 Uiso 1 1 calc R U . . .
N25 N 0.8312(2) 0.7179(2) 0.3976(2) 0.0401(7) Uani 1 1 d . . . . .
C26 C 0.8503(3) 0.6572(3) 0.4512(2) 0.0428(9) Uani 1 1 d . . . . .
C27 C 0.9419(3) 0.6455(3) 0.4892(3) 0.0488(10) Uani 1 1 d . . . . .
H27 H 0.954039 0.602342 0.527401 0.059 Uiso 1 1 calc R U . . .
C28 C 1.0152(3) 0.6989(3) 0.4695(3) 0.0498(10) Uani 1 1 d . . . . .
C29 C 0.9971(3) 0.7617(3) 0.4126(3) 0.0478(10) Uani 1 1 d . . . . .
H29 H 1.047434 0.797955 0.397949 0.057 Uiso 1 1 calc R U . . .
C30 C 0.9032(3) 0.7686(3) 0.3787(3) 0.0431(9) Uani 1 1 d . . . . .
N31 N 0.7665(2) 0.6112(2) 0.4622(2) 0.0402(7) Uani 1 1 d . . . . .
N32 N 0.6814(2) 0.6373(2) 0.42043(18) 0.0375(7) Uani 1 1 d . . . . .
C33 C 0.6128(3) 0.5870(2) 0.4437(2) 0.0392(8) Uani 1 1 d . . . . .
H33 H 0.545784 0.590203 0.425661 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6525(3) 0.5281(3) 0.4986(3) 0.0467(9) Uani 1 1 d . . . . .
H34 H 0.618318 0.485043 0.523449 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7494(3) 0.5449(3) 0.5090(2) 0.0450(9) Uani 1 1 d . . . . .
H35 H 0.796266 0.515770 0.542785 0.054 Uiso 1 1 calc R U . . .
N36 N 0.8698(2) 0.8259(2) 0.3192(2) 0.0418(7) Uani 1 1 d . . . . .
N37 N 0.7732(2) 0.8182(2) 0.2900(2) 0.0396(7) Uani 1 1 d . . . . .
C38 C 0.7619(3) 0.8736(3) 0.2320(2) 0.0410(8) Uani 1 1 d . . . . .
H38 H 0.702540 0.882899 0.200666 0.049 Uiso 1 1 calc R U . . .
C39 C 0.8495(3) 0.9173(3) 0.2227(2) 0.0436(9) Uani 1 1 d . . . . .
H39 H 0.859999 0.959915 0.184997 0.052 Uiso 1 1 calc R U . . .
C40 C 0.9158(3) 0.8857(3) 0.2791(3) 0.0445(9) Uani 1 1 d . . . . .
H40 H 0.981900 0.902391 0.288556 0.053 Uiso 1 1 calc R U . . .
C41 C 1.1157(3) 0.6861(4) 0.5110(3) 0.0585(12) Uani 1 1 d . . . . .
O42 O 1.1401(3) 0.6168(3) 0.5377(3) 0.0840(13) Uani 1 1 d D . . . .
N43 N 1.1753(3) 0.7505(3) 0.5138(3) 0.0557(10) Uani 1 1 d . . . . .
H43 H 1.152925 0.798872 0.496387 0.067 Uiso 1 1 calc R U . . .
C44 C 1.2759(3) 0.7442(3) 0.5444(3) 0.0506(10) Uani 1 1 d . . . . .
H44A H 1.280138 0.706998 0.591659 0.061 Uiso 1 1 calc R U . . .
H44B H 1.299358 0.799736 0.562323 0.061 Uiso 1 1 calc R U . . .
C45 C 1.3414(4) 0.7113(3) 0.4830(3) 0.0580(12) Uani 1 1 d . . . . .
O46 O 1.3141(4) 0.6961(4) 0.4163(3) 0.1034(17) Uani 1 1 d . . . . .
O47 O 1.4333(3) 0.7014(3) 0.5085(3) 0.0808(12) Uani 1 1 d . . . . .
H47 H 1.440959 0.715306 0.556971 0.097 Uiso 1 1 calc R U . . .
Cl48 Cl 0.18519(9) 0.95099(8) 0.40822(7) 0.0603(3) Uani 1 1 d D . . . .
O49A O 0.1618(3) 0.9072(3) 0.3355(2) 0.0575(9) Uani 0.9 1 d D . P A 1
O50A O 0.1097(4) 0.9259(4) 0.4623(3) 0.0851(14) Uani 0.9 1 d D . P A 1
O51A O 0.1782(5) 1.0375(3) 0.3982(3) 0.0907(16) Uani 0.9 1 d D . P A 1
O52A O 0.2751(3) 0.9262(4) 0.4450(3) 0.0906(15) Uani 0.9 1 d D . P A 1
O49B O 0.160(3) 0.8723(19) 0.365(3) 0.16(4) Uiso 0.1 1 d D . P A 2
O50B O 0.200(3) 0.931(2) 0.4896(11) 0.084(12) Uiso 0.1 1 d D . P A 2
O51B O 0.117(2) 1.011(2) 0.387(2) 0.098(15) Uiso 0.1 1 d D . P A 2
O52B O 0.2825(16) 0.971(2) 0.378(2) 0.077(11) Uiso 0.1 1 d D . P A 2
Cl5A Cl 0.02272(8) 0.50008(7) 0.27793(8) 0.0455(3) Uani 0.87 1 d D . P B 1
O54A O 0.0729(3) 0.5069(3) 0.2051(2) 0.0566(9) Uani 0.87 1 d D . P B 1
O55A O -0.0644(3) 0.4543(2) 0.2613(3) 0.0600(10) Uani 0.87 1 d D . P B 1
O56A O -0.0019(3) 0.5838(2) 0.3045(3) 0.0546(10) Uani 0.87 1 d D . P B 1
O57A O 0.0850(3) 0.4614(2) 0.3387(3) 0.0522(9) Uani 0.87 1 d D . P B 1
Cl5B Cl -0.0087(5) 0.5049(4) 0.3252(4) 0.0355(13) Uiso 0.13 1 d D . P C 2
O54B O -0.0956(17) 0.5114(15) 0.3616(16) 0.113(13) Uiso 0.13 1 d D . P C 2
O55B O -0.029(2) 0.4802(17) 0.2403(10) 0.058(7) Uiso 0.13 1 d D . P C 2
O56B O 0.029(2) 0.5909(12) 0.3203(19) 0.068(12) Uiso 0.13 1 d D . P C 2
O57B O 0.062(2) 0.454(2) 0.361(2) 0.12(3) Uiso 0.13 1 d D . P C 2
C58 C 0.2771(4) 0.5709(4) 0.2811(4) 0.0760(16) Uani 1 1 d . . . . .
H58A H 0.263139 0.589406 0.225729 0.114 Uiso 1 1 calc R U . . .
H58B H 0.262349 0.615869 0.317869 0.114 Uiso 1 1 calc R U . . .
H58C H 0.236792 0.522441 0.291489 0.114 Uiso 1 1 calc R U . . .
C59 C 0.3797(3) 0.5488(3) 0.2935(3) 0.0508(10) Uani 1 1 d . . . . .
N60 N 0.4580(3) 0.5318(3) 0.3029(3) 0.0648(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.896(3) . ?
Fe1 N9 1.985(3) . ?
Fe1 N14 1.981(4) . ?
Fe1 N25 1.907(3) . ?
Fe1 N32 1.986(3) . ?
Fe1 N37 1.979(3) . ?
N2 C3 1.336(5) . ?
N2 C7 1.340(5) . ?
C3 C4 1.374(5) . ?
C3 N8 1.410(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 C6 1.392(6) . ?
C5 C18 1.508(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(5) . ?
C7 N13 1.400(5) . ?
N8 N9 1.389(4) . ?
N8 C12 1.350(5) . ?
N9 C10 1.325(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(6) . ?
C12 H12 0.9500 . ?
N13 N14 1.382(4) . ?
N13 C17 1.366(5) . ?
N14 C15 1.315(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(6) . ?
C17 H17 0.9500 . ?
C18 O19 1.234(5) . ?
C18 N20 1.330(5) . ?
N20 H20 0.8800 . ?
N20 C21 1.452(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(6) . ?
C22 O23 1.208(5) . ?
C22 O24 1.307(6) . ?
O24 H24 0.8400 . ?
N25 C26 1.340(5) . ?
N25 C30 1.337(5) . ?
C26 C27 1.383(5) . ?
C26 N31 1.392(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(6) . ?
C28 C29 1.400(7) . ?
C28 C41 1.514(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(5) . ?
C30 N36 1.412(5) . ?
N31 N32 1.385(4) . ?
N31 C35 1.354(5) . ?
N32 C33 1.321(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.357(6) . ?
C35 H35 0.9500 . ?
N36 N37 1.385(4) . ?
N36 C40 1.354(5) . ?
N37 C38 1.320(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.411(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.363(6) . ?
C40 H40 0.9500 . ?
C41 O42 1.240(7) . ?
C41 N43 1.320(7) . ?
N43 H43 0.8800 . ?
N43 C44 1.443(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.508(7) . ?
C45 O46 1.179(7) . ?
C45 O47 1.313(6) . ?
O47 H47 0.8400 . ?
Cl48 O49A 1.423(3) . ?
Cl48 O50A 1.480(5) . ?
Cl48 O51A 1.406(5) . ?
Cl48 O52A 1.398(5) . ?
Cl48 O49B 1.489(17) . ?
Cl48 O50B 1.401(16) . ?
Cl48 O51B 1.376(16) . ?
Cl48 O52B 1.493(17) . ?
Cl5A O54A 1.446(4) . ?
Cl5A O55A 1.417(4) . ?
Cl5A O56A 1.467(4) . ?
Cl5A O57A 1.425(3) . ?
Cl5B O54B 1.381(16) . ?
Cl5B O55B 1.482(15) . ?
Cl5B O56B 1.482(16) . ?
Cl5B O57B 1.385(16) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C59 1.453(7) . ?
C59 N60 1.110(6) . ?

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 80.08(12) . . ?
N2 Fe1 N14 80.20(13) . . ?
N2 Fe1 N25 179.44(15) . . ?
N2 Fe1 N32 100.57(12) . . ?
N2 Fe1 N37 99.82(13) . . ?
N9 Fe1 N32 92.35(14) . . ?
N14 Fe1 N9 160.28(12) . . ?
N14 Fe1 N32 91.58(14) . . ?
N25 Fe1 N9 100.48(13) . . ?
N25 Fe1 N14 99.25(14) . . ?
N25 Fe1 N32 79.33(13) . . ?
N25 Fe1 N37 80.27(13) . . ?
N37 Fe1 N9 92.01(15) . . ?
N37 Fe1 N14 91.00(14) . . ?
N37 Fe1 N32 159.59(12) . . ?
C3 N2 Fe1 120.7(2) . . ?
C3 N2 C7 119.2(3) . . ?
C7 N2 Fe1 120.1(3) . . ?
N2 C3 C4 123.2(3) . . ?
N2 C3 N8 110.7(3) . . ?
C4 C3 N8 126.1(4) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 116.9(4) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C18 123.1(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 C18 116.3(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 122.2(4) . . ?
N2 C7 N13 110.9(3) . . ?
C6 C7 N13 126.9(4) . . ?
N9 N8 C3 116.3(3) . . ?
C12 N8 C3 132.5(3) . . ?
C12 N8 N9 111.3(3) . . ?
N8 N9 Fe1 112.2(2) . . ?
C10 N9 Fe1 143.6(3) . . ?
C10 N9 N8 104.2(3) . . ?
N9 C10 H10 123.9 . . ?
N9 C10 C11 112.2(3) . . ?
C11 C10 H10 123.9 . . ?
C10 C11 H11 127.4 . . ?
C12 C11 C10 105.2(4) . . ?
C12 C11 H11 127.4 . . ?
N8 C12 C11 107.1(4) . . ?
N8 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
N14 N13 C7 116.6(3) . . ?
C17 N13 C7 132.5(3) . . ?
C17 N13 N14 110.8(3) . . ?
N13 N14 Fe1 112.1(2) . . ?
C15 N14 Fe1 142.8(3) . . ?
C15 N14 N13 105.1(3) . . ?
N14 C15 H15 124.2 . . ?
N14 C15 C16 111.7(4) . . ?
C16 C15 H15 124.2 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.8(4) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.5(4) . . ?
N13 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
O19 C18 C5 119.1(4) . . ?
O19 C18 N20 122.7(3) . . ?
N20 C18 C5 118.2(3) . . ?
C18 N20 H20 119.5 . . ?
C18 N20 C21 121.0(3) . . ?
C21 N20 H20 119.5 . . ?
N20 C21 H21A 108.8 . . ?
N20 C21 H21B 108.8 . . ?
N20 C21 C22 113.9(3) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
O23 C22 C21 122.5(4) . . ?
O23 C22 O24 123.7(4) . . ?
O24 C22 C21 113.7(3) . . ?
C22 O24 H24 109.5 . . ?
C26 N25 Fe1 120.6(3) . . ?
C30 N25 Fe1 120.0(3) . . ?
C30 N25 C26 119.4(3) . . ?
N25 C26 C27 122.5(4) . . ?
N25 C26 N31 110.7(3) . . ?
C27 C26 N31 126.8(4) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 C26 117.3(4) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 C29 121.0(4) . . ?
C27 C28 C41 117.4(4) . . ?
C29 C28 C41 121.5(4) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 C28 117.1(4) . . ?
C30 C29 H29 121.5 . . ?
N25 C30 C29 122.7(4) . . ?
N25 C30 N36 111.0(3) . . ?
C29 C30 N36 126.3(4) . . ?
N32 N31 C26 116.6(3) . . ?
C35 N31 C26 132.5(3) . . ?
C35 N31 N32 110.9(3) . . ?
N31 N32 Fe1 112.6(2) . . ?
C33 N32 Fe1 142.4(2) . . ?
C33 N32 N31 105.0(3) . . ?
N32 C33 H33 124.6 . . ?
N32 C33 C34 110.8(3) . . ?
C34 C33 H33 124.6 . . ?
C33 C34 H34 126.8 . . ?
C35 C34 C33 106.4(4) . . ?
C35 C34 H34 126.8 . . ?
N31 C35 C34 106.9(3) . . ?
N31 C35 H35 126.5 . . ?
C34 C35 H35 126.5 . . ?
N37 N36 C30 116.4(3) . . ?
C40 N36 C30 132.4(3) . . ?
C40 N36 N37 111.0(3) . . ?
N36 N37 Fe1 112.3(2) . . ?
C38 N37 Fe1 142.8(3) . . ?
C38 N37 N36 104.9(3) . . ?
N37 C38 H38 124.4 . . ?
N37 C38 C39 111.2(3) . . ?
C39 C38 H38 124.4 . . ?
C38 C39 H39 127.2 . . ?
C40 C39 C38 105.6(4) . . ?
C40 C39 H39 127.2 . . ?
N36 C40 C39 107.2(3) . . ?
N36 C40 H40 126.4 . . ?
C39 C40 H40 126.4 . . ?
O42 C41 C28 120.2(5) . . ?
O42 C41 N43 122.8(4) . . ?
N43 C41 C28 116.9(4) . . ?
C41 N43 H43 118.9 . . ?
C41 N43 C44 122.3(4) . . ?
C44 N43 H43 118.9 . . ?
N43 C44 H44A 109.1 . . ?
N43 C44 H44B 109.1 . . ?
N43 C44 C45 112.6(4) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
O46 C45 C44 123.6(5) . . ?
O46 C45 O47 121.2(5) . . ?
O47 C45 C44 115.3(4) . . ?
C45 O47 H47 109.5 . . ?
O49A Cl48 O50A 105.2(3) . . ?
O51A Cl48 O49A 112.4(3) . . ?
O51A Cl48 O50A 107.4(4) . . ?
O52A Cl48 O49A 111.9(3) . . ?
O52A Cl48 O50A 106.7(3) . . ?
O52A Cl48 O51A 112.8(3) . . ?
O49B Cl48 O52B 101.5(14) . . ?
O50B Cl48 O49B 106.8(15) . . ?
O50B Cl48 O52B 107.4(14) . . ?
O51B Cl48 O49B 110.0(16) . . ?
O51B Cl48 O50B 117.9(16) . . ?
O51B Cl48 O52B 111.9(15) . . ?
O54A Cl5A O56A 108.6(2) . . ?
O55A Cl5A O54A 108.6(3) . . ?
O55A Cl5A O56A 109.2(2) . . ?
O55A Cl5A O57A 111.6(3) . . ?
O57A Cl5A O54A 109.7(3) . . ?
O57A Cl5A O56A 109.0(3) . . ?
O54B Cl5B O55B 109.3(14) . . ?
O54B Cl5B O56B 105.5(13) . . ?
O54B Cl5B O57B 117.2(14) . . ?
O56B Cl5B O55B 103.9(12) . . ?
O57B Cl5B O55B 109.9(14) . . ?
O57B Cl5B O56B 110.1(15) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
N60 C59 C58 179.9(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N20 H20 O49A 0.88 2.20 2.917(5) 138.9 . yes
N20 H20 O49B 0.88 2.40 3.12(4) 139.8 . yes
O24 H24 O56A 0.84 1.84 2.658(5) 165.3 . yes
O24 H24 O56B 0.84 1.72 2.48(2) 149.8 . yes
N43 H43 O50A 0.88 2.19 3.070(7) 173.6 1_655 yes
O47 H47 O23 0.84 1.86 2.674(6) 164.3 4_776 yes

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 177.8(3) . . . . ?
Fe1 N2 C3 N8 -1.3(4) . . . . ?
Fe1 N2 C7 C6 -175.4(3) . . . . ?
Fe1 N2 C7 N13 2.6(4) . . . . ?
Fe1 N9 C10 C11 -177.1(4) . . . . ?
Fe1 N14 C15 C16 -179.8(4) . . . . ?
Fe1 N25 C26 C27 179.4(4) . . . . ?
Fe1 N25 C26 N31 -1.4(5) . . . . ?
Fe1 N25 C30 C29 -178.8(4) . . . . ?
Fe1 N25 C30 N36 -0.6(5) . . . . ?
Fe1 N32 C33 C34 175.8(3) . . . . ?
Fe1 N37 C38 C39 -178.7(4) . . . . ?
N2 C3 C4 C5 -2.1(6) . . . . ?
N2 C3 N8 N9 2.1(5) . . . . ?
N2 C3 N8 C12 -177.6(4) . . . . ?
N2 C7 N13 N14 -2.8(5) . . . . ?
N2 C7 N13 C17 178.8(4) . . . . ?
C3 N2 C7 C6 2.8(6) . . . . ?
C3 N2 C7 N13 -179.2(3) . . . . ?
C3 C4 C5 C6 2.4(5) . . . . ?
C3 C4 C5 C18 -177.5(3) . . . . ?
C3 N8 N9 Fe1 -2.0(4) . . . . ?
C3 N8 N9 C10 178.7(3) . . . . ?
C3 N8 C12 C11 -179.6(4) . . . . ?
C4 C3 N8 N9 -176.9(4) . . . . ?
C4 C3 N8 C12 3.4(7) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C4 C5 C18 O19 166.3(4) . . . . ?
C4 C5 C18 N20 -11.8(6) . . . . ?
C5 C6 C7 N2 -2.4(6) . . . . ?
C5 C6 C7 N13 179.9(4) . . . . ?
C5 C18 N20 C21 -171.8(3) . . . . ?
C6 C5 C18 O19 -13.5(5) . . . . ?
C6 C5 C18 N20 168.4(4) . . . . ?
C6 C7 N13 N14 175.1(4) . . . . ?
C6 C7 N13 C17 -3.3(7) . . . . ?
C7 N2 C3 C4 -0.4(6) . . . . ?
C7 N2 C3 N8 -179.4(3) . . . . ?
C7 N13 N14 Fe1 1.8(4) . . . . ?
C7 N13 N14 C15 -177.6(3) . . . . ?
C7 N13 C17 C16 177.3(4) . . . . ?
N8 C3 C4 C5 176.8(4) . . . . ?
N8 N9 C10 C11 1.7(5) . . . . ?
N9 Fe1 N2 C3 0.2(3) . . . . ?
N9 Fe1 N2 C7 178.3(3) . . . . ?
N9 N8 C12 C11 0.6(5) . . . . ?
N9 C10 C11 C12 -1.4(6) . . . . ?
C10 C11 C12 N8 0.4(5) . . . . ?
C12 N8 N9 Fe1 177.8(3) . . . . ?
C12 N8 N9 C10 -1.5(4) . . . . ?
N13 N14 C15 C16 -0.7(5) . . . . ?
N14 Fe1 N2 C3 -179.5(3) . . . . ?
N14 Fe1 N2 C7 -1.4(3) . . . . ?
N14 N13 C17 C16 -1.2(5) . . . . ?
N14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 N13 0.7(5) . . . . ?
C17 N13 N14 Fe1 -179.4(3) . . . . ?
C17 N13 N14 C15 1.2(4) . . . . ?
C18 C5 C6 C7 179.6(3) . . . . ?
C18 N20 C21 C22 92.5(5) . . . . ?
O19 C18 N20 C21 10.1(6) . . . . ?
N20 C21 C22 O23 -173.3(4) . . . . ?
N20 C21 C22 O24 9.6(6) . . . . ?
N25 C26 C27 C28 -0.6(7) . . . . ?
N25 C26 N31 N32 -2.5(5) . . . . ?
N25 C26 N31 C35 179.9(4) . . . . ?
N25 C30 N36 N37 -2.2(5) . . . . ?
N25 C30 N36 C40 -176.7(4) . . . . ?
C26 N25 C30 C29 -0.7(7) . . . . ?
C26 N25 C30 N36 177.6(4) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C26 C27 C28 C41 -179.8(4) . . . . ?
C26 N31 N32 Fe1 5.0(4) . . . . ?
C26 N31 N32 C33 -177.1(4) . . . . ?
C26 N31 C35 C34 177.1(4) . . . . ?
C27 C26 N31 N32 176.6(4) . . . . ?
C27 C26 N31 C35 -1.0(8) . . . . ?
C27 C28 C29 C30 1.3(7) . . . . ?
C27 C28 C41 O42 24.8(8) . . . . ?
C27 C28 C41 N43 -157.8(5) . . . . ?
C28 C29 C30 N25 -0.6(7) . . . . ?
C28 C29 C30 N36 -178.6(4) . . . . ?
C28 C41 N43 C44 -173.8(4) . . . . ?
C29 C28 C41 O42 -154.3(5) . . . . ?
C29 C28 C41 N43 23.1(7) . . . . ?
C29 C30 N36 N37 176.0(4) . . . . ?
C29 C30 N36 C40 1.5(8) . . . . ?
C30 N25 C26 C27 1.3(7) . . . . ?
C30 N25 C26 N31 -179.5(4) . . . . ?
C30 N36 N37 Fe1 3.7(4) . . . . ?
C30 N36 N37 C38 -175.5(4) . . . . ?
C30 N36 C40 C39 174.3(4) . . . . ?
N31 C26 C27 C28 -179.6(4) . . . . ?
N31 N32 C33 C34 -1.0(4) . . . . ?
N32 Fe1 N2 C3 90.7(3) . . . . ?
N32 Fe1 N2 C7 -91.1(3) . . . . ?
N32 N31 C35 C34 -0.7(5) . . . . ?
N32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 N31 0.0(5) . . . . ?
C35 N31 N32 Fe1 -176.9(3) . . . . ?
C35 N31 N32 C33 1.1(4) . . . . ?
N36 N37 C38 C39 0.1(5) . . . . ?
N37 Fe1 N2 C3 -90.2(3) . . . . ?
N37 Fe1 N2 C7 88.0(3) . . . . ?
N37 N36 C40 C39 -0.4(5) . . . . ?
N37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 N36 0.4(5) . . . . ?
C40 N36 N37 Fe1 179.4(3) . . . . ?
C40 N36 N37 C38 0.2(5) . . . . ?
C41 C28 C29 C30 -179.7(5) . . . . ?
C41 N43 C44 C45 82.1(6) . . . . ?
O42 C41 N43 C44 3.5(9) . . . . ?
N43 C44 C45 O46 3.3(8) . . . . ?
N43 C44 C45 O47 -177.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.682
_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_conmatbu
_database_code_depnum_ccdc_archive 'CCDC 2074279'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
Tertbutyl 2-[(2,6-di(pyrazol-1-yl)pyridine)-4-carboxamido]acetate
;
_chemical_formula_moiety         'C18 H20 N6 O3'
_chemical_formula_sum            'C18 H20 N6 O3'
_chemical_formula_weight         368.40
_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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2001(2)
_cell_length_b                   10.0229(2)
_cell_length_c                   30.9937(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3789.93(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.44
_cell_measurement_theta_min      4.38
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9262
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.460
_diffrn_reflns_theta_min         4.613
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                3229
_reflns_number_total             3726
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.055
_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)+(0.0555P)²+0.9435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1112
_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
 located in the Fourier map and refined positionally, with Uiso 
 constrained to 1.5xUeq{C} for the methyl groups, or 1.2xUeq{C} or 
 1.2xUeq{N} for the other H atoms.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
;
_atom_sites_solution_hydrogens   difmap
_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
N1 N 0.61128(10) 0.58892(12) 0.42022(4) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.55454(13) 0.49109(14) 0.43894(4) 0.0348(3) Uani 1 1 d . . . . .
C3 C 0.44243(13) 0.47510(13) 0.43607(4) 0.0333(3) Uani 1 1 d . . . . .
H3 H 0.4058(14) 0.4033(19) 0.4501(6) 0.040 Uiso 1 1 d . U . . .
C4 C 0.38501(12) 0.56880(12) 0.41201(4) 0.0289(3) Uani 1 1 d . . . . .
C5 C 0.44070(11) 0.67351(13) 0.39224(4) 0.0274(3) Uani 1 1 d . . . . .
H5 H 0.4070(13) 0.7389(17) 0.3751(5) 0.033 Uiso 1 1 d . U . . .
C6 C 0.55377(11) 0.67728(13) 0.39749(4) 0.0295(3) Uani 1 1 d . . . . .
N7 N 0.61916(12) 0.39969(13) 0.46251(4) 0.0418(3) Uani 1 1 d . . . . .
N8 N 0.57145(14) 0.29225(14) 0.48202(4) 0.0512(4) Uani 1 1 d . . . . .
C9 C 0.6562(2) 0.2297(2) 0.50034(6) 0.0605(6) Uani 1 1 d . . . . .
H9 H 0.6359(19) 0.151(3) 0.5171(8) 0.073 Uiso 1 1 d . U . . .
C10 C 0.7546(2) 0.2938(2) 0.49299(5) 0.0593(6) Uani 1 1 d . . . . .
H10 H 0.8283(19) 0.273(3) 0.4999(8) 0.071 Uiso 1 1 d . U . . .
C11 C 0.72958(16) 0.4041(2) 0.46848(5) 0.0502(4) Uani 1 1 d . . . . .
H11 H 0.7799(18) 0.472(2) 0.4558(7) 0.060 Uiso 1 1 d . U . . .
N12 N 0.61706(9) 0.77734(11) 0.37733(4) 0.0315(3) Uani 1 1 d . . . . .
N13 N 0.56782(10) 0.88642(12) 0.35964(4) 0.0347(3) Uani 1 1 d . . . . .
C14 C 0.65071(13) 0.95720(16) 0.34372(5) 0.0378(3) Uani 1 1 d . . . . .
H14 H 0.6364(15) 1.043(2) 0.3299(6) 0.045 Uiso 1 1 d . U . . .
C15 C 0.75191(13) 0.89453(17) 0.35070(5) 0.0394(3) Uani 1 1 d . . . . .
H15 H 0.8216(16) 0.9279(19) 0.3422(6) 0.047 Uiso 1 1 d . U . . .
C16 C 0.72813(12) 0.78044(16) 0.37223(5) 0.0363(3) Uani 1 1 d . . . . .
H16 H 0.7691(15) 0.7103(19) 0.3825(6) 0.044 Uiso 1 1 d . U . . .
C17 C 0.26404(12) 0.54779(12) 0.40623(4) 0.0292(3) Uani 1 1 d . . . . .
O18 O 0.22513(9) 0.43385(9) 0.40657(4) 0.0412(3) Uani 1 1 d . . . . .
N19 N 0.20421(10) 0.65736(11) 0.40051(4) 0.0297(2) Uani 1 1 d . . . . .
H19 H 0.2348(14) 0.7354(19) 0.4024(6) 0.036 Uiso 1 1 d . U . . .
C20 C 0.09040(11) 0.65178(13) 0.38775(5) 0.0329(3) Uani 1 1 d . . . . .
H20A H 0.0696(14) 0.5590(19) 0.3852(6) 0.040 Uiso 1 1 d . U . . .
H20B H 0.0434(14) 0.6922(19) 0.4097(6) 0.040 Uiso 1 1 d . U . . .
C21 C 0.06849(11) 0.71901(14) 0.34501(5) 0.0363(3) Uani 1 1 d . . . . .
O22 O -0.02300(9) 0.74254(15) 0.33258(5) 0.0637(4) Uani 1 1 d . . . . .
O23 O 0.16025(8) 0.74449(10) 0.32379(3) 0.0341(2) Uani 1 1 d . . . . .
C24 C 0.15951(13) 0.80802(15) 0.28063(5) 0.0378(3) Uani 1 1 d . . . . .
C25 C 0.1066(2) 0.7145(2) 0.24850(7) 0.0590(5) Uani 1 1 d . . . . .
H25A H 0.115(2) 0.750(3) 0.2185(9) 0.088 Uiso 1 1 d . U . . .
H25B H 0.033(2) 0.702(3) 0.2570(9) 0.088 Uiso 1 1 d . U . . .
H25C H 0.145(2) 0.619(3) 0.2501(9) 0.088 Uiso 1 1 d . U . . .
C26 C 0.1047(2) 0.94283(19) 0.28283(7) 0.0598(5) Uani 1 1 d . . . . .
H26A H 0.027(2) 0.937(3) 0.2885(9) 0.090 Uiso 1 1 d . U . . .
H26B H 0.119(2) 0.992(3) 0.2540(9) 0.090 Uiso 1 1 d . U . . .
H26C H 0.135(2) 0.995(3) 0.3060(10) 0.090 Uiso 1 1 d . U . . .
C27 C 0.28079(17) 0.8237(3) 0.27155(7) 0.0586(5) Uani 1 1 d . . . . .
H27A H 0.291(2) 0.864(3) 0.2430(9) 0.088 Uiso 1 1 d . U . . .
H27B H 0.316(2) 0.881(3) 0.2945(9) 0.088 Uiso 1 1 d . U . . .
H27C H 0.313(2) 0.735(3) 0.2720(9) 0.088 Uiso 1 1 d . 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
N1 C2 1.333(2) . ?
N1 C6 1.3316(18) . ?
C2 C3 1.380(2) . ?
C2 N7 1.4122(18) . ?
C3 H3 0.952(19) . ?
C3 C4 1.3889(19) . ?
C4 C5 1.3924(19) . ?
C4 C17 1.501(2) . ?
C5 H5 0.939(17) . ?
C5 C6 1.3896(19) . ?
C6 N12 1.4115(18) . ?
N7 N8 1.365(2) . ?
N7 C11 1.361(2) . ?
N8 C9 1.336(2) . ?
C9 H9 0.98(3) . ?
C9 C10 1.381(3) . ?
C10 H10 0.95(2) . ?
C10 C11 1.375(3) . ?
C11 H11 0.99(2) . ?
N12 N13 1.3627(16) . ?
N12 C16 1.3645(18) . ?
N13 C14 1.3302(19) . ?
C14 H14 0.98(2) . ?
C14 C15 1.402(2) . ?
C15 H15 0.95(2) . ?
C15 C16 1.355(2) . ?
C16 H16 0.919(19) . ?
C17 O18 1.2368(16) . ?
C17 N19 1.3305(17) . ?
N19 H19 0.869(19) . ?
N19 C20 1.4448(18) . ?
C20 H20A 0.968(19) . ?
C20 H20B 0.978(18) . ?
C20 C21 1.510(2) . ?
C21 O22 1.2041(18) . ?
C21 O23 1.3232(17) . ?
O23 C24 1.4816(17) . ?
C24 C25 1.512(2) . ?
C24 C26 1.509(2) . ?
C24 C27 1.514(2) . ?
C25 H25A 1.00(3) . ?
C25 H25B 0.95(3) . ?
C25 H25C 1.06(3) . ?
C26 H26A 0.97(3) . ?
C26 H26B 1.04(3) . ?
C26 H26C 0.96(3) . ?
C27 H27A 0.98(3) . ?
C27 H27B 1.01(3) . ?
C27 H27C 0.97(3) . ?

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
C6 N1 C2 116.48(13) . . ?
N1 C2 C3 124.89(13) . . ?
N1 C2 N7 114.36(14) . . ?
C3 C2 N7 120.75(14) . . ?
C2 C3 H3 121.5(11) . . ?
C2 C3 C4 117.13(13) . . ?
C4 C3 H3 121.3(11) . . ?
C3 C4 C5 119.99(14) . . ?
C3 C4 C17 117.72(12) . . ?
C5 C4 C17 122.19(12) . . ?
C4 C5 H5 124.2(10) . . ?
C6 C5 C4 116.96(12) . . ?
C6 C5 H5 118.8(10) . . ?
N1 C6 C5 124.54(13) . . ?
N1 C6 N12 114.74(13) . . ?
C5 C6 N12 120.71(12) . . ?
N8 N7 C2 120.18(15) . . ?
C11 N7 C2 127.03(16) . . ?
C11 N7 N8 112.78(14) . . ?
C9 N8 N7 103.20(18) . . ?
N8 C9 H9 114.2(14) . . ?
N8 C9 C10 112.63(18) . . ?
C10 C9 H9 133.1(14) . . ?
C9 C10 H10 133.1(16) . . ?
C11 C10 C9 105.75(18) . . ?
C11 C10 H10 121.0(16) . . ?
N7 C11 C10 105.6(2) . . ?
N7 C11 H11 125.4(13) . . ?
C10 C11 H11 128.9(13) . . ?
N13 N12 C6 120.46(11) . . ?
N13 N12 C16 111.90(12) . . ?
C16 N12 C6 127.64(12) . . ?
C14 N13 N12 104.01(12) . . ?
N13 C14 H14 119.8(11) . . ?
N13 C14 C15 111.91(14) . . ?
C15 C14 H14 128.3(11) . . ?
C14 C15 H15 126.0(12) . . ?
C16 C15 C14 105.40(13) . . ?
C16 C15 H15 128.6(12) . . ?
N12 C16 H16 118.8(11) . . ?
C15 C16 N12 106.78(14) . . ?
C15 C16 H16 134.4(11) . . ?
O18 C17 C4 120.39(12) . . ?
O18 C17 N19 123.55(13) . . ?
N19 C17 C4 116.06(11) . . ?
C17 N19 H19 119.9(11) . . ?
C17 N19 C20 122.12(11) . . ?
C20 N19 H19 117.8(11) . . ?
N19 C20 H20A 108.2(10) . . ?
N19 C20 H20B 111.0(10) . . ?
N19 C20 C21 113.14(11) . . ?
H20A C20 H20B 107.5(15) . . ?
C21 C20 H20A 108.0(10) . . ?
C21 C20 H20B 108.8(10) . . ?
O22 C21 C20 122.15(14) . . ?
O22 C21 O23 125.98(15) . . ?
O23 C21 C20 111.86(12) . . ?
C21 O23 C24 121.77(11) . . ?
O23 C24 C25 109.30(12) . . ?
O23 C24 C26 110.28(14) . . ?
O23 C24 C27 101.90(12) . . ?
C25 C24 C27 111.04(17) . . ?
C26 C24 C25 113.31(16) . . ?
C26 C24 C27 110.41(17) . . ?
C24 C25 H25A 110.4(16) . . ?
C24 C25 H25B 107.7(17) . . ?
C24 C25 H25C 109.8(15) . . ?
H25A C25 H25B 114(2) . . ?
H25A C25 H25C 109(2) . . ?
H25B C25 H25C 107(2) . . ?
C24 C26 H26A 112.7(17) . . ?
C24 C26 H26B 108.1(15) . . ?
C24 C26 H26C 110.1(17) . . ?
H26A C26 H26B 111(2) . . ?
H26A C26 H26C 106(2) . . ?
H26B C26 H26C 109(2) . . ?
C24 C27 H27A 109.2(16) . . ?
C24 C27 H27B 110.2(16) . . ?
C24 C27 H27C 107.3(16) . . ?
H27A C27 H27B 110(2) . . ?
H27A C27 H27C 110(2) . . ?
H27B C27 H27C 110(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N19 H19 O18 0.869(19) 2.052(19) 2.9083(14) 168.3(16) 7_665 yes

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
N1 C2 C3 C4 -0.4(2) . . . . ?
N1 C2 N7 N8 -177.78(12) . . . . ?
N1 C2 N7 C11 1.6(2) . . . . ?
N1 C6 N12 N13 -168.33(11) . . . . ?
N1 C6 N12 C16 12.41(19) . . . . ?
C2 N1 C6 C5 -0.04(19) . . . . ?
C2 N1 C6 N12 -178.53(11) . . . . ?
C2 C3 C4 C5 -0.31(18) . . . . ?
C2 C3 C4 C17 176.14(12) . . . . ?
C2 N7 N8 C9 179.44(13) . . . . ?
C2 N7 C11 C10 -179.32(13) . . . . ?
C3 C2 N7 N8 1.48(19) . . . . ?
C3 C2 N7 C11 -179.11(14) . . . . ?
C3 C4 C5 C6 0.74(18) . . . . ?
C3 C4 C17 O18 -28.59(18) . . . . ?
C3 C4 C17 N19 151.98(12) . . . . ?
C4 C5 C6 N1 -0.58(19) . . . . ?
C4 C5 C6 N12 177.83(11) . . . . ?
C4 C17 N19 C20 169.93(11) . . . . ?
C5 C4 C17 O18 147.77(13) . . . . ?
C5 C4 C17 N19 -31.66(18) . . . . ?
C5 C6 N12 N13 13.11(18) . . . . ?
C5 C6 N12 C16 -166.15(13) . . . . ?
C6 N1 C2 C3 0.53(19) . . . . ?
C6 N1 C2 N7 179.75(11) . . . . ?
C6 N12 N13 C14 -179.66(12) . . . . ?
C6 N12 C16 C15 179.36(12) . . . . ?
N7 C2 C3 C4 -179.54(12) . . . . ?
N7 N8 C9 C10 -0.05(19) . . . . ?
N8 N7 C11 C10 0.12(18) . . . . ?
N8 C9 C10 C11 0.1(2) . . . . ?
C9 C10 C11 N7 -0.14(18) . . . . ?
C11 N7 N8 C9 -0.05(17) . . . . ?
N12 N13 C14 C15 0.42(16) . . . . ?
N13 N12 C16 C15 0.05(16) . . . . ?
N13 C14 C15 C16 -0.40(17) . . . . ?
C14 C15 C16 N12 0.20(16) . . . . ?
C16 N12 N13 C14 -0.29(15) . . . . ?
C17 C4 C5 C6 -175.54(11) . . . . ?
C17 N19 C20 C21 -118.63(14) . . . . ?
O18 C17 N19 C20 -9.5(2) . . . . ?
N19 C20 C21 O22 -168.07(15) . . . . ?
N19 C20 C21 O23 13.22(17) . . . . ?
C20 C21 O23 C24 178.89(12) . . . . ?
C21 O23 C24 C25 -65.90(19) . . . . ?
C21 O23 C24 C26 59.30(19) . . . . ?
C21 O23 C24 C27 176.55(15) . . . . ?
O22 C21 O23 C24 0.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.607
_oxdiff_exptl_absorpt_empirical_full_min 0.693
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# 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_bppcola
_database_code_depnum_ccdc_archive 'CCDC 2074276'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
;
[2,6-di(pyrazol-1-yl)pyrid-4-yl]methyl (R)-lipoate
;
_chemical_formula_moiety         'C20 H23 N5 O2 S2'
_chemical_formula_sum            'C20 H23 N5 O2 S2'
_chemical_formula_weight         429.55
_chemical_absolute_configuration syn
_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'
S S 0.3331 0.5567 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   38.6148(7)
_cell_length_b                   5.2928(1)
_cell_length_c                   20.9507(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.394(2)
_cell_angle_gamma                90
_cell_volume                     4128.29(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5437
_cell_measurement_temperature    120.00(16)
_cell_measurement_theta_max      73.2120
_cell_measurement_theta_min      4.3580
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8327
_diffrn_reflns_point_group_measured_fraction_full 0.727
_diffrn_reflns_point_group_measured_fraction_max 0.716
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.521
_diffrn_reflns_theta_min         3.631
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_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                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.322
_reflns_Friedel_fraction_full    0.403
_reflns_Friedel_fraction_max     0.393
_reflns_number_gt                5564
_reflns_number_total             5960
_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    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(10)
_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     538
_refine_ls_number_reflns         5960
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.084
_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)+(0.0403P)²+1.2116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          
;
 There are two unique molecules in the asymmetric unit. A CH2S moiety in
 the dithiocyclopentyl ring of molecule N1-C29 is disordered over two
 sites, whose occupancy ratio refined to 0.75:0.25. A C2H4S moiety in
 the dithiocyclopentyl ring of the other molecule, N30-C58, is also 
 disordered over two sites, whose with refined occupancies of 0.60:0.40.
 This disorder was treated with fixed restraints as listed below. 
 
 All fully occupied non-H atoms, plus the partial S atoms S56A and S56B, 
 were refined anisotropically. H atoms were placed in calculated 
 positions and refined using riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C29-C28A
 1.51 with sigma of 0.01
 C29-C28B
 1.51 with sigma of 0.01
 S27A-C28A
 1.82 with sigma of 0.01
 S27B-C28B
 1.82 with sigma of 0.01
 S26-S27A
 2.08 with sigma of 0.01
 S26-S27B
 2.08 with sigma of 0.01
 C54-C58A
 1.51 with sigma of 0.005
 C57A-C58A
 1.51 with sigma of 0.005
 C54-C58B
 1.51 with sigma of 0.005
 C57B-C58B
 1.51 with sigma of 0.005
 C54-C57A
 2.47 with sigma of 0.01
 C54-C57B
 2.47 with sigma of 0.01
 C53-C58A
 2.47 with sigma of 0.01
 C53-C58B
 2.47 with sigma of 0.01
 S56A-C57A
 1.82 with sigma of 0.01
 S56B-C57B
 1.82 with sigma of 0.01
 S55-S56A
 2.08 with sigma of 0.01
 S55-S56B
 2.08 with sigma of 0.01
3. Others
 Fixed Sof: S27A(0.75) C28A(0.75) H28A(0.75) H28B(0.75) H29A(0.75) H29B(0.75)
 H29C(0.25) H29D(0.25) H54(0.6) H54A(0.4) S56A(0.6) C57A(0.6) H57A(0.6)
 H57B(0.6) C58A(0.6) H58A(0.6) H58B(0.6) S56B(0.4) C57B(0.4) H57C(0.4)
 H57D(0.4) C58B(0.4) H58C(0.4) H58D(0.4) C28B(0.25) H28C(0.25) H28D(0.25)
 S27B(0.25)
4.a Ternary CH refined with riding coordinates:
 C25(H25), C54(H54), C54(H54A)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C28A(H28A,H28B), C29(H29A,H29B), C29(H29C,H29D), C46(H46A,H46B),
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C57A(H57A,
 H57B), C58A(H58A,H58B), C57B(H57C,H57D), C58B(H58C,H58D), C28B(H28C,H28D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C32(H32), C34(H34), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45)
;
_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
N1 N 0.14742(5) -0.2688(5) 0.30167(11) 0.0205(5) Uani 1 1 d . . . . .
C2 C 0.17990(6) -0.3000(6) 0.34273(12) 0.0189(5) Uani 1 1 d . . . . .
C3 C 0.20971(6) -0.1543(6) 0.34298(12) 0.0193(5) Uani 1 1 d . . . . .
H3 H 0.232316 -0.187268 0.373343 0.023 Uiso 1 1 calc R U . . .
C4 C 0.20554(6) 0.0413(5) 0.29751(12) 0.0179(5) Uani 1 1 d . . . . .
C5 C 0.17193(6) 0.0799(6) 0.25323(13) 0.0191(5) Uani 1 1 d . . . . .
H5 H 0.168038 0.211194 0.221188 0.023 Uiso 1 1 calc R U . . .
C6 C 0.14448(6) -0.0815(6) 0.25802(13) 0.0199(5) Uani 1 1 d . . . . .
N7 N 0.18236(6) -0.4994(5) 0.38879(11) 0.0215(5) Uani 1 1 d . . . . .
N8 N 0.21434(6) -0.5507(5) 0.43403(11) 0.0262(5) Uani 1 1 d . . . . .
C9 C 0.20723(8) -0.7486(7) 0.46691(14) 0.0293(6) Uani 1 1 d . . . . .
H9 H 0.224441 -0.829298 0.501885 0.035 Uiso 1 1 calc R U . . .
C10 C 0.17117(8) -0.8257(7) 0.44399(14) 0.0306(7) Uani 1 1 d . . . . .
H10 H 0.159779 -0.961574 0.460071 0.037 Uiso 1 1 calc R U . . .
C11 C 0.15606(7) -0.6630(7) 0.39359(14) 0.0268(6) Uani 1 1 d . . . . .
H11 H 0.131910 -0.664122 0.367122 0.032 Uiso 1 1 calc R U . . .
N12 N 0.10954(5) -0.0548(5) 0.21445(11) 0.0225(5) Uani 1 1 d . . . . .
N13 N 0.10058(6) 0.1579(6) 0.17740(14) 0.0331(6) Uani 1 1 d . . . . .
C14 C 0.06724(7) 0.1138(8) 0.14178(17) 0.0381(8) Uani 1 1 d . . . . .
H14 H 0.053317 0.231034 0.111145 0.046 Uiso 1 1 calc R U . . .
C15 C 0.05487(7) -0.1249(7) 0.15440(15) 0.0324(7) Uani 1 1 d . . . . .
H15 H 0.032117 -0.198399 0.134513 0.039 Uiso 1 1 calc R U . . .
C16 C 0.08259(7) -0.2288(7) 0.20147(14) 0.0266(6) Uani 1 1 d . . . . .
H16 H 0.083010 -0.390588 0.221287 0.032 Uiso 1 1 calc R U . . .
C17 C 0.23608(6) 0.2129(6) 0.29519(12) 0.0194(5) Uani 1 1 d . . . . .
H17A H 0.239393 0.216221 0.249931 0.023 Uiso 1 1 calc R U . . .
H17B H 0.231022 0.387043 0.307444 0.023 Uiso 1 1 calc R U . . .
O18 O 0.26799(4) 0.1177(4) 0.34134(9) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.29633(6) 0.2737(6) 0.35620(13) 0.0206(5) Uani 1 1 d . . . . .
O20 O 0.29644(5) 0.4770(5) 0.33068(12) 0.0379(6) Uani 1 1 d . . . . .
C21 C 0.32676(6) 0.1620(6) 0.40890(13) 0.0237(6) Uani 1 1 d . . . . .
H21A H 0.333766 -0.001489 0.393022 0.028 Uiso 1 1 calc R U . . .
H21B H 0.318468 0.128376 0.448928 0.028 Uiso 1 1 calc R U . . .
C22 C 0.35938(6) 0.3341(6) 0.42720(12) 0.0215(5) Uani 1 1 d . . . . .
H22A H 0.351658 0.504857 0.437016 0.026 Uiso 1 1 calc R U . . .
H22B H 0.369612 0.348743 0.388750 0.026 Uiso 1 1 calc R U . . .
C23 C 0.38858(6) 0.2399(6) 0.48697(13) 0.0225(5) Uani 1 1 d . . . . .
H23A H 0.378034 0.207612 0.524412 0.027 Uiso 1 1 calc R U . . .
H23B H 0.398667 0.079174 0.475686 0.027 Uiso 1 1 calc R U . . .
C24 C 0.41841(6) 0.4363(6) 0.50724(13) 0.0248(6) Uani 1 1 d . . . . .
H24A H 0.407703 0.597466 0.516570 0.030 Uiso 1 1 calc R U . . .
H24B H 0.428719 0.465550 0.469357 0.030 Uiso 1 1 calc R U . . .
C25 C 0.44887(7) 0.3654(6) 0.56767(14) 0.0271(6) Uani 1 1 d . . . . .
H25 H 0.458286 0.194882 0.560339 0.032 Uiso 1 1 calc R U . . .
S26 S 0.48485(2) 0.60295(16) 0.57349(3) 0.02660(16) Uani 1 1 d D . . . .
S27A S 0.49158(5) 0.6993(4) 0.67157(8) 0.0362(4) Uani 0.75 1 d D . P A 1
C28A C 0.44684(10) 0.6162(10) 0.6702(2) 0.0388(11) Uani 0.75 1 d D . P A 1
H28A H 0.444465 0.599194 0.715873 0.047 Uiso 0.75 1 calc R U P A 1
H28B H 0.429928 0.748138 0.647109 0.047 Uiso 0.75 1 calc R U P A 1
C29 C 0.43849(8) 0.3638(8) 0.63338(15) 0.0410(8) Uani 1 1 d D . . . .
H29A H 0.451732 0.226887 0.661842 0.049 Uiso 0.75 1 calc R U P A 1
H29B H 0.412486 0.327737 0.624610 0.049 Uiso 0.75 1 calc R U P A 1
H29C H 0.423772 0.514205 0.636406 0.049 Uiso 0.25 1 calc R U P A 2
H29D H 0.424275 0.210703 0.636436 0.049 Uiso 0.25 1 calc R U P A 2
N30 N 0.34882(5) 1.2636(5) 0.19748(10) 0.0186(4) Uani 1 1 d . . . . .
C31 C 0.31714(6) 1.2911(5) 0.15364(12) 0.0187(5) Uani 1 1 d . . . . .
C32 C 0.28716(6) 1.1435(5) 0.15074(12) 0.0183(5) Uani 1 1 d . . . . .
H32 H 0.265027 1.174407 0.118757 0.022 Uiso 1 1 calc R U . . .
C33 C 0.29068(6) 0.9487(6) 0.19631(12) 0.0182(5) Uani 1 1 d . . . . .
C34 C 0.32355(6) 0.9116(6) 0.24298(12) 0.0188(5) Uani 1 1 d . . . . .
H34 H 0.326865 0.779964 0.274843 0.023 Uiso 1 1 calc R U . . .
C35 C 0.35112(6) 1.0756(6) 0.24069(12) 0.0195(5) Uani 1 1 d . . . . .
N36 N 0.31581(5) 1.4916(5) 0.10823(10) 0.0195(5) Uani 1 1 d . . . . .
N37 N 0.28462(6) 1.5482(5) 0.06199(11) 0.0238(5) Uani 1 1 d . . . . .
C38 C 0.29274(7) 1.7465(6) 0.03027(13) 0.0246(6) Uani 1 1 d . . . . .
H38 H 0.276172 1.829847 -0.005163 0.029 Uiso 1 1 calc R U . . .
C39 C 0.32886(7) 1.8191(6) 0.05536(13) 0.0255(6) Uani 1 1 d . . . . .
H39 H 0.340920 1.954905 0.040784 0.031 Uiso 1 1 calc R U . . .
C40 C 0.34278(6) 1.6523(6) 0.10512(13) 0.0228(6) Uani 1 1 d . . . . .
H40 H 0.366745 1.648940 0.132402 0.027 Uiso 1 1 calc R U . . .
N41 N 0.38517(5) 1.0570(5) 0.28782(11) 0.0200(5) Uani 1 1 d . . . . .
N42 N 0.39359(6) 0.8485(6) 0.32665(13) 0.0296(5) Uani 1 1 d . . . . .
C43 C 0.42636(7) 0.8997(7) 0.36473(15) 0.0308(7) Uani 1 1 d . . . . .
H43 H 0.439842 0.787657 0.397416 0.037 Uiso 1 1 calc R U . . .
C44 C 0.43864(7) 1.1360(7) 0.35125(14) 0.0271(6) Uani 1 1 d . . . . .
H44 H 0.460978 1.213151 0.372220 0.033 Uiso 1 1 calc R U . . .
C45 C 0.41173(6) 1.2323(6) 0.30155(13) 0.0242(6) Uani 1 1 d . . . . .
H45 H 0.411571 1.391529 0.280527 0.029 Uiso 1 1 calc R U . . .
C46 C 0.25994(6) 0.7738(6) 0.19661(12) 0.0194(5) Uani 1 1 d . . . . .
H46A H 0.265194 0.601666 0.183200 0.023 Uiso 1 1 calc R U . . .
H46B H 0.256379 0.764553 0.241636 0.023 Uiso 1 1 calc R U . . .
O47 O 0.22816(4) 0.8709(4) 0.15087(9) 0.0220(4) Uani 1 1 d . . . . .
C48 C 0.19915(7) 0.7191(6) 0.13559(13) 0.0220(6) Uani 1 1 d . . . . .
O49 O 0.19859(5) 0.5135(5) 0.15961(12) 0.0362(5) Uani 1 1 d . . . . .
C50 C 0.16922(7) 0.8441(7) 0.08525(13) 0.0247(6) Uani 1 1 d . . . . .
H50A H 0.176902 0.869521 0.044229 0.030 Uiso 1 1 calc R U . . .
H50B H 0.164989 1.013053 0.102036 0.030 Uiso 1 1 calc R U . . .
C51 C 0.13384(6) 0.6985(6) 0.06800(13) 0.0238(6) Uani 1 1 d . . . . .
H51A H 0.125839 0.670009 0.108573 0.029 Uiso 1 1 calc R U . . .
H51B H 0.137317 0.531700 0.049206 0.029 Uiso 1 1 calc R U . . .
C52 C 0.10527(7) 0.8477(7) 0.01781(15) 0.0320(6) Uani 1 1 d . . . . .
H52A H 0.114399 0.884218 -0.021138 0.038 Uiso 1 1 calc R U . . .
H52B H 0.101638 1.011546 0.037909 0.038 Uiso 1 1 calc R U . . .
C53 C 0.06871(7) 0.7147(7) -0.00609(14) 0.0329(7) Uani 1 1 d D . . . .
H53A H 0.062757 0.635695 0.032504 0.039 Uiso 1 1 calc R U . . .
H53B H 0.050105 0.843483 -0.024229 0.039 Uiso 1 1 calc R U . . .
C54 C 0.06714(6) 0.5145(6) -0.05814(12) 0.0275(6) Uani 1 1 d D . . . .
H54 H 0.087137 0.389906 -0.043405 0.033 Uiso 0.6 1 calc R U P B 1
H54A H 0.085474 0.384450 -0.037460 0.033 Uiso 0.4 1 calc R U P C 2
S55 S 0.02296(2) 0.35809(18) -0.07356(3) 0.03351(19) Uani 1 1 d D . . . .
S56A S 0.02383(6) 0.2448(4) -0.16606(10) 0.0443(5) Uani 0.6 1 d D . P D 1
C57A C 0.04156(16) 0.5504(12) -0.1826(3) 0.0488(14) Uiso 0.6 1 d D . P D 1
H57A H 0.052685 0.533341 -0.219855 0.059 Uiso 0.6 1 calc R U P D 1
H57B H 0.021601 0.673320 -0.195767 0.059 Uiso 0.6 1 calc R U P D 1
C58A C 0.06898(18) 0.6477(16) -0.1228(2) 0.0436(19) Uiso 0.6 1 d D . P D 1
H58A H 0.065249 0.831320 -0.118475 0.052 Uiso 0.6 1 calc R U P D 1
H58B H 0.093252 0.623527 -0.129238 0.052 Uiso 0.6 1 calc R U P D 1
S56B S 0.01105(8) 0.3427(10) -0.17532(15) 0.0571(11) Uani 0.4 1 d D . P D 2
C57B C 0.05702(18) 0.3929(18) -0.1779(3) 0.0404(19) Uiso 0.4 1 d D . P D 2
H57C H 0.070443 0.231473 -0.170450 0.048 Uiso 0.4 1 calc R U P D 2
H57D H 0.057639 0.460512 -0.221627 0.048 Uiso 0.4 1 calc R U P D 2
C58B C 0.0736(2) 0.5788(16) -0.1242(2) 0.0230(19) Uiso 0.4 1 d D . P D 2
H58C H 0.063690 0.748799 -0.137835 0.028 Uiso 0.4 1 calc R U P D 2
H58D H 0.099819 0.585459 -0.119175 0.028 Uiso 0.4 1 calc R U P D 2
C28B C 0.4711(2) 0.366(2) 0.6862(5) 0.030(2) Uiso 0.25 1 d D . P A 2
H28C H 0.484910 0.209306 0.684838 0.036 Uiso 0.25 1 calc R U P A 2
H28D H 0.465340 0.373713 0.729407 0.036 Uiso 0.25 1 calc R U P A 2
S27B S 0.49727(14) 0.6341(10) 0.6768(3) 0.0263(14) Uiso 0.25 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.329(3) . ?
N1 C6 1.333(4) . ?
C2 C3 1.384(4) . ?
C2 N7 1.416(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 C5 1.395(3) . ?
C4 C17 1.500(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 N12 1.421(3) . ?
N7 N8 1.369(3) . ?
N7 C11 1.359(4) . ?
N8 C9 1.322(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(5) . ?
C11 H11 0.9500 . ?
N12 N13 1.359(4) . ?
N12 C16 1.362(4) . ?
N13 C14 1.326(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 O18 1.440(3) . ?
O18 C19 1.340(3) . ?
C19 O20 1.202(4) . ?
C19 C21 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.526(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.528(3) . ?
C25 H25 1.0000 . ?
C25 S26 1.854(3) . ?
C25 C29 1.533(4) . ?
S26 S27A 2.0655(17) . ?
S26 S27B 2.096(5) . ?
S27A C28A 1.776(4) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29 1.533(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C28B 1.439(8) . ?
N30 C31 1.329(3) . ?
N30 C35 1.332(4) . ?
C31 C32 1.384(4) . ?
C31 N36 1.417(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 C34 1.395(3) . ?
C33 C46 1.507(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 N41 1.423(3) . ?
N36 N37 1.363(3) . ?
N36 C40 1.360(4) . ?
N37 C38 1.324(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.407(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.363(4) . ?
C40 H40 0.9500 . ?
N41 N42 1.358(4) . ?
N41 C45 1.356(4) . ?
N42 C43 1.333(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.360(4) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 O47 1.437(3) . ?
O47 C48 1.346(3) . ?
C48 O49 1.202(4) . ?
C48 C50 1.496(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.526(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.527(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.537(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.510(4) . ?
C54 H54 1.0000 . ?
C54 H54A 1.0000 . ?
C54 S55 1.846(3) . ?
C54 C58A 1.546(5) . ?
C54 C58B 1.509(5) . ?
S55 S56A 2.037(2) . ?
S55 S56B 2.060(3) . ?
S56A C57A 1.825(6) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C57A C58A 1.501(5) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
S56B C57B 1.809(7) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.503(5) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B S27B 1.782(9) . ?

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
C2 N1 C6 115.5(2) . . ?
N1 C2 C3 125.0(3) . . ?
N1 C2 N7 114.5(2) . . ?
C3 C2 N7 120.5(2) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 117.9(2) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C17 121.7(2) . . ?
C5 C4 C17 119.4(2) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C5 125.5(2) . . ?
N1 C6 N12 114.1(2) . . ?
C5 C6 N12 120.4(3) . . ?
N8 N7 C2 120.3(2) . . ?
C11 N7 C2 127.5(2) . . ?
C11 N7 N8 112.2(3) . . ?
C9 N8 N7 104.1(2) . . ?
N8 C9 H9 124.0 . . ?
N8 C9 C10 112.1(3) . . ?
C10 C9 H9 124.0 . . ?
C9 C10 H10 127.4 . . ?
C11 C10 C9 105.2(3) . . ?
C11 C10 H10 127.4 . . ?
N7 C11 C10 106.5(3) . . ?
N7 C11 H11 126.7 . . ?
C10 C11 H11 126.7 . . ?
N13 N12 C6 120.2(2) . . ?
N13 N12 C16 112.4(2) . . ?
C16 N12 C6 127.3(3) . . ?
C14 N13 N12 103.8(3) . . ?
N13 C14 H14 123.8 . . ?
N13 C14 C15 112.4(3) . . ?
C15 C14 H14 123.8 . . ?
C14 C15 H15 127.5 . . ?
C16 C15 C14 105.0(3) . . ?
C16 C15 H15 127.5 . . ?
N12 C16 C15 106.5(3) . . ?
N12 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
C4 C17 H17A 110.1 . . ?
C4 C17 H17B 110.1 . . ?
H17A C17 H17B 108.5 . . ?
O18 C17 C4 107.8(2) . . ?
O18 C17 H17A 110.1 . . ?
O18 C17 H17B 110.1 . . ?
C19 O18 C17 116.2(2) . . ?
O18 C19 C21 111.0(2) . . ?
O20 C19 O18 123.2(2) . . ?
O20 C19 C21 125.8(2) . . ?
C19 C21 H21A 109.1 . . ?
C19 C21 H21B 109.1 . . ?
C19 C21 C22 112.5(3) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 113.1(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 110.1(2) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C23 C24 C25 114.9(2) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 H25 109.0 . . ?
C24 C25 S26 106.6(2) . . ?
C24 C25 C29 114.7(2) . . ?
S26 C25 H25 109.0 . . ?
C29 C25 H25 109.0 . . ?
C29 C25 S26 108.4(2) . . ?
C25 S26 S27A 97.30(10) . . ?
C25 S26 S27B 94.77(18) . . ?
C28A S27A S26 93.29(15) . . ?
S27A C28A H28A 110.2 . . ?
S27A C28A H28B 110.2 . . ?
H28A C28A H28B 108.5 . . ?
C29 C28A S27A 107.4(3) . . ?
C29 C28A H28A 110.2 . . ?
C29 C28A H28B 110.2 . . ?
C25 C29 C28A 112.1(3) . . ?
C25 C29 H29A 109.2 . . ?
C25 C29 H29B 109.2 . . ?
C25 C29 H29C 110.1 . . ?
C25 C29 H29D 110.1 . . ?
C28A C29 H29A 109.2 . . ?
C28A C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
H29C C29 H29D 108.5 . . ?
C28B C29 C25 107.8(5) . . ?
C28B C29 H29C 110.1 . . ?
C28B C29 H29D 110.1 . . ?
C31 N30 C35 115.8(2) . . ?
N30 C31 C32 125.1(3) . . ?
N30 C31 N36 114.1(2) . . ?
C32 C31 N36 120.8(2) . . ?
C31 C32 H32 121.3 . . ?
C31 C32 C33 117.5(2) . . ?
C33 C32 H32 121.3 . . ?
C32 C33 C34 119.4(2) . . ?
C32 C33 C46 121.7(2) . . ?
C34 C33 C46 118.8(2) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 C33 116.9(3) . . ?
C35 C34 H34 121.5 . . ?
N30 C35 C34 125.4(2) . . ?
N30 C35 N41 113.9(2) . . ?
C34 C35 N41 120.7(3) . . ?
N37 N36 C31 120.6(2) . . ?
C40 N36 C31 127.5(2) . . ?
C40 N36 N37 111.8(2) . . ?
C38 N37 N36 104.4(2) . . ?
N37 C38 H38 124.1 . . ?
N37 C38 C39 111.8(2) . . ?
C39 C38 H38 124.1 . . ?
C38 C39 H39 127.5 . . ?
C40 C39 C38 105.0(3) . . ?
C40 C39 H39 127.5 . . ?
N36 C40 C39 106.9(2) . . ?
N36 C40 H40 126.6 . . ?
C39 C40 H40 126.6 . . ?
N42 N41 C35 120.1(2) . . ?
C45 N41 C35 127.4(3) . . ?
C45 N41 N42 112.4(2) . . ?
C43 N42 N41 103.4(3) . . ?
N42 C43 H43 123.8 . . ?
N42 C43 C44 112.4(3) . . ?
C44 C43 H43 123.8 . . ?
C43 C44 H44 127.5 . . ?
C45 C44 C43 105.1(3) . . ?
C45 C44 H44 127.5 . . ?
N41 C45 C44 106.7(3) . . ?
N41 C45 H45 126.7 . . ?
C44 C45 H45 126.7 . . ?
C33 C46 H46A 110.1 . . ?
C33 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
O47 C46 C33 108.2(2) . . ?
O47 C46 H46A 110.1 . . ?
O47 C46 H46B 110.1 . . ?
C48 O47 C46 117.0(2) . . ?
O47 C48 C50 110.0(3) . . ?
O49 C48 O47 123.2(2) . . ?
O49 C48 C50 126.8(3) . . ?
C48 C50 H50A 108.6 . . ?
C48 C50 H50B 108.6 . . ?
C48 C50 C51 114.8(3) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
C50 C51 C52 109.8(3) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C51 C52 H52A 108.6 . . ?
C51 C52 H52B 108.6 . . ?
C51 C52 C53 114.9(3) . . ?
H52A C52 H52B 107.5 . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 C52 114.4(2) . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C53 C54 H54 111.1 . . ?
C53 C54 H54A 106.4 . . ?
C53 C54 S55 107.40(18) . . ?
C53 C54 C58A 108.1(4) . . ?
S55 C54 H54 111.1 . . ?
S55 C54 H54A 106.4 . . ?
C58A C54 H54 111.1 . . ?
C58A C54 S55 107.9(3) . . ?
C58B C54 C53 121.3(4) . . ?
C58B C54 H54A 106.4 . . ?
C58B C54 S55 108.1(3) . . ?
C54 S55 S56A 92.90(11) . . ?
C54 S55 S56B 98.10(12) . . ?
C57A S56A S55 91.2(2) . . ?
S56A C57A H57A 109.4 . . ?
S56A C57A H57B 109.4 . . ?
H57A C57A H57B 108.0 . . ?
C58A C57A S56A 111.3(4) . . ?
C58A C57A H57A 109.4 . . ?
C58A C57A H57B 109.4 . . ?
C54 C58A H58A 109.0 . . ?
C54 C58A H58B 109.0 . . ?
C57A C58A C54 112.9(5) . . ?
C57A C58A H58A 109.0 . . ?
C57A C58A H58B 109.0 . . ?
H58A C58A H58B 107.8 . . ?
C57B S56B S55 94.2(2) . . ?
S56B C57B H57C 110.2 . . ?
S56B C57B H57D 110.2 . . ?
H57C C57B H57D 108.5 . . ?
C58B C57B S56B 107.5(5) . . ?
C58B C57B H57C 110.2 . . ?
C58B C57B H57D 110.2 . . ?
C54 C58B H58C 108.9 . . ?
C54 C58B H58D 108.9 . . ?
C57B C58B C54 113.4(5) . . ?
C57B C58B H58C 108.9 . . ?
C57B C58B H58D 108.9 . . ?
H58C C58B H58D 107.7 . . ?
C29 C28B H28C 109.8 . . ?
C29 C28B H28D 109.8 . . ?
C29 C28B S27B 109.2(6) . . ?
H28C C28B H28D 108.3 . . ?
S27B C28B H28C 109.8 . . ?
S27B C28B H28D 109.8 . . ?
C28B S27B S26 94.0(4) . . ?

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
N1 C2 C3 C4 0.7(4) . . . . ?
N1 C2 N7 N8 -179.8(2) . . . . ?
N1 C2 N7 C11 2.5(4) . . . . ?
N1 C6 N12 N13 165.9(2) . . . . ?
N1 C6 N12 C16 -17.7(4) . . . . ?
C2 N1 C6 C5 -0.9(4) . . . . ?
C2 N1 C6 N12 179.4(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C3 C4 C17 178.5(2) . . . . ?
C2 N7 N8 C9 -178.2(2) . . . . ?
C2 N7 C11 C10 178.4(3) . . . . ?
C3 C2 N7 N8 -0.2(4) . . . . ?
C3 C2 N7 C11 -177.9(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C17 O18 5.8(3) . . . . ?
C4 C5 C6 N1 0.6(4) . . . . ?
C4 C5 C6 N12 -179.7(2) . . . . ?
C4 C17 O18 C19 -166.7(2) . . . . ?
C5 C4 C17 O18 -174.8(2) . . . . ?
C5 C6 N12 N13 -13.9(4) . . . . ?
C5 C6 N12 C16 162.5(3) . . . . ?
C6 N1 C2 C3 0.2(4) . . . . ?
C6 N1 C2 N7 179.8(2) . . . . ?
C6 N12 N13 C14 177.8(3) . . . . ?
C6 N12 C16 C15 -177.0(2) . . . . ?
N7 C2 C3 C4 -178.9(2) . . . . ?
N7 N8 C9 C10 -0.3(3) . . . . ?
N8 N7 C11 C10 0.5(3) . . . . ?
N8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 N7 -0.6(3) . . . . ?
C11 N7 N8 C9 -0.1(3) . . . . ?
N12 N13 C14 C15 -1.1(4) . . . . ?
N13 N12 C16 C15 -0.4(3) . . . . ?
N13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 N12 -0.3(3) . . . . ?
C16 N12 N13 C14 0.9(3) . . . . ?
C17 C4 C5 C6 -179.1(2) . . . . ?
C17 O18 C19 O20 -3.7(4) . . . . ?
C17 O18 C19 C21 175.2(2) . . . . ?
O18 C19 C21 C22 -179.8(2) . . . . ?
C19 C21 C22 C23 172.3(2) . . . . ?
O20 C19 C21 C22 -0.9(4) . . . . ?
C21 C22 C23 C24 -173.5(2) . . . . ?
C22 C23 C24 C25 178.7(2) . . . . ?
C23 C24 C25 S26 170.5(2) . . . . ?
C23 C24 C25 C29 -69.5(4) . . . . ?
C24 C25 S26 S27A 128.61(19) . . . . ?
C24 C25 S26 S27B 139.6(2) . . . . ?
C24 C25 C29 C28A -94.0(3) . . . . ?
C24 C25 C29 C28B -163.9(5) . . . . ?
C25 C29 C28B S27B 56.7(8) . . . . ?
S26 C25 C29 C28A 25.1(3) . . . . ?
S26 C25 C29 C28B -44.9(6) . . . . ?
S26 S27A C28A C29 43.9(3) . . . . ?
S27A C28A C29 C25 -48.7(4) . . . . ?
C29 C25 S26 S27A 4.6(2) . . . . ?
C29 C25 S26 S27B 15.6(3) . . . . ?
C29 C28B S27B S26 -39.1(7) . . . . ?
N30 C31 C32 C33 -1.3(4) . . . . ?
N30 C31 N36 N37 -177.5(2) . . . . ?
N30 C31 N36 C40 0.2(4) . . . . ?
N30 C35 N41 N42 -167.7(2) . . . . ?
N30 C35 N41 C45 14.4(4) . . . . ?
C31 N30 C35 C34 0.0(4) . . . . ?
C31 N30 C35 N41 -178.4(2) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C31 C32 C33 C46 -178.8(2) . . . . ?
C31 N36 N37 C38 178.0(2) . . . . ?
C31 N36 C40 C39 -177.8(3) . . . . ?
C32 C31 N36 N37 2.0(4) . . . . ?
C32 C31 N36 C40 179.7(3) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C32 C33 C46 O47 -8.4(3) . . . . ?
C33 C34 C35 N30 -0.5(4) . . . . ?
C33 C34 C35 N41 177.8(2) . . . . ?
C33 C46 O47 C48 169.0(2) . . . . ?
C34 C33 C46 O47 172.0(2) . . . . ?
C34 C35 N41 N42 13.8(4) . . . . ?
C34 C35 N41 C45 -164.1(3) . . . . ?
C35 N30 C31 C32 0.9(4) . . . . ?
C35 N30 C31 N36 -179.6(2) . . . . ?
C35 N41 N42 C43 -178.5(2) . . . . ?
C35 N41 C45 C44 178.1(2) . . . . ?
N36 C31 C32 C33 179.2(2) . . . . ?
N36 N37 C38 C39 0.1(3) . . . . ?
N37 N36 C40 C39 0.0(3) . . . . ?
N37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 N36 0.0(3) . . . . ?
C40 N36 N37 C38 0.0(3) . . . . ?
N41 N42 C43 C44 0.5(3) . . . . ?
N42 N41 C45 C44 0.0(3) . . . . ?
N42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 N41 0.3(3) . . . . ?
C45 N41 N42 C43 -0.3(3) . . . . ?
C46 C33 C34 C35 179.6(2) . . . . ?
C46 O47 C48 O49 2.1(4) . . . . ?
C46 O47 C48 C50 -177.3(2) . . . . ?
O47 C48 C50 C51 -175.4(2) . . . . ?
C48 C50 C51 C52 178.5(2) . . . . ?
O49 C48 C50 C51 5.2(4) . . . . ?
C50 C51 C52 C53 177.3(3) . . . . ?
C51 C52 C53 C54 -79.1(3) . . . . ?
C52 C53 C54 S55 174.4(2) . . . . ?
C52 C53 C54 C58A -69.4(4) . . . . ?
C52 C53 C54 C58B -60.7(5) . . . . ?
C53 C54 S55 S56A 156.0(2) . . . . ?
C53 C54 S55 S56B 136.8(2) . . . . ?
C53 C54 C58A C57A -133.9(6) . . . . ?
C53 C54 C58B C57B -156.7(5) . . . . ?
S55 C54 C58A C57A -18.0(7) . . . . ?
S55 C54 C58B C57B -32.2(7) . . . . ?
S55 S56A C57A C58A 39.7(5) . . . . ?
S55 S56B C57B C58B -37.4(6) . . . . ?
S56A C57A C58A C54 -17.5(8) . . . . ?
C58A C54 S55 S56A 39.7(4) . . . . ?
S56B C57B C58B C54 48.3(8) . . . . ?
C58B C54 S55 S56B 4.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# 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_cooeola
_database_code_depnum_ccdc_archive 'CCDC 2074278'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
2-[(2,6-Di(pyrazol-1-yl)pyridine)-4-carboxy]ethyl (R)-lipoate (L3)
;
_chemical_formula_moiety         'C22 H25 N5 O4 S2'
_chemical_formula_sum            'C22 H25 N5 O4 S2'
_chemical_formula_weight         487.59
_chemical_absolute_configuration syn
_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 0.0032 0.0015 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1181 0.1169 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.1017(1)
_cell_length_b                   17.0738(1)
_cell_length_c                   18.7947(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.382(1)
_cell_angle_gamma                90
_cell_volume                     2278.25(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.52
_cell_measurement_theta_min      1.05
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Sheldrick, 2002).  University of Gottingen, Germany.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24658
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        24.810
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         1.050
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_source         'Diamond Light Source station I19'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                7436
_reflns_number_total             9365
_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       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_collection       ?
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 2616 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         9365
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.311
_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)+(0.1286P)²+0.8545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2354
_refine_special_details          
;
 There are two unique molecules in the asymmetric unit, both of whose lipoate
 substituents are disordered over three [molecule N1-C33] or two [molecule 
 N34-C66] sites. These were refined using fixed restraints as listed below. 
 The displacement ellipsoids of each orientation of the three-fold-disordered 
 ligand were also treated with SIMU restraints. Partial atoms C29B and C32A, 
 and wholly occupied S64, are each shared between two different disorder 
 orientations in the final model. While the groups around C29B and C32A 
 deviate somewhat from tetrahedrality, attempts to split these atoms into 
 separate sites for each disorder orientation were unsatisfactory.
 
 All fully occupied non-H atoms, plus the half-occupied S atoms, were refined
 anisotropically and H atoms were placed in calculated positions and refined
 using riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C23-C25A = C25A-C26A = C26A-C27A = C27A-C28A = C28A-C29A = C29A-C33A = C32A-
 C33A
 1.51 with sigma of 0.02
 C23-C26A = C25A-C27A = C26A-C28A = C27A-C29A = C28A-C33A = C29A-C32A
 2.47 with sigma of 0.02
 C23-C25B = C25B-C26B = C26B-C27B = C27B-C28B = C28B-C29B = C29B-C33B = C32A-
 C33B
 1.51 with sigma of 0.02
 C23-C26B = C25B-C27B = C26B-C28B = C27B-C29B = C28B-C33B = C29B-C32A
 2.47 with sigma of 0.02
 C23-C25C = C25C-C26C = C26C-C27C = C27C-C28C = C28C-C29B = C29B-C33C = C32C-
 C33C
 1.51 with sigma of 0.02
 C23-C26C = C25C-C27C = C26C-C28C = C27C-C29B = C28C-C33C = C29B-C32C
 2.47 with sigma of 0.02
 C29A-S30A = S31A-C32A = C29B-S30B = S31B-C32A
 1.82 with sigma of 0.02
 C56-C58A = C58A-C59A = C59A-C60A = C60A-C61A = C61A-C62A = C62A-C66A = C65A-
 C66A
 1.51 with sigma of 0.02
 C56-C59A = C58A-C60A = C59A-C61A = C60A-C62A = C61A-C66A = C62A-C65A
 2.47 with sigma of 0.02
 C56-C58B = C58B-C59B = C59B-C60B = C60B-C61B = C61B-C62B = C62B-C66B = C65B-
 C66B
 1.51 with sigma of 0.02
 C56-C59B = C58B-C60B = C59B-C61B = C60B-C62B = C61B-C66B = C62B-C65B
 2.47 with sigma of 0.02
 C62A-S63A = S64-C65A = C62B-S63B = S64-C65B
 1.82 with sigma of 0.02
 S30A-S31A = S30B-S31B = S63A-S64 = S63B-S64
 2.08 with sigma of 0.02
 C28A-S30A = C32A-S30A = C33A-S30A = C28B-S30B = C32A-S30B = C33B-S30B
 2.8 with sigma of 0.02
 C29A-S31A = C32A-S31A = C29B-S31B = C32A-S31B
 2.8 with sigma of 0.02
 C61A-S63A = C65A-S63A = C66A-S63A = C61B-S63B = C65B-S63B = C66B-S63B
 2.8 with sigma of 0.02
 C62A-S64 = C66A-S64 = C62B-S64 = C66B-S64
 2.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim S30A \\sim S31A \\sim
C32A \\sim C33A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.01 within 2A
C25B \\sim C26B \\sim C27B \\sim C28B \\sim C29B \\sim S30B \\sim S31B \\sim
C32A \\sim C33B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.01 within 2A
C25C \\sim C26C \\sim C27C \\sim C28C \\sim C29B \\sim S30C \\sim S31C \\sim
C32C \\sim C33C: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.01 within 2A
4. Others
 Fixed Sof: C25A(0.4) H25A(0.4) H25B(0.4) C26A(0.4) H26A(0.4) H26B(0.4)
 C27A(0.4) H27A(0.4) H27B(0.4) C28A(0.4) H28A(0.4) H28B(0.4) C29A(0.4)
 H29A(0.4) S30A(0.4) S31A(0.4) C32A(0.7) H32A(0.4) H32B(0.4) H32C(0.3)
 H32D(0.3) C33A(0.4) H33A(0.4) H33B(0.4) C25B(0.3) H25C(0.3) H25D(0.3)
 C26B(0.3) H26C(0.3) H26D(0.3) C27B(0.3) H27C(0.3) H27D(0.3) C28B(0.3)
 H28C(0.3) H28D(0.3) C29B(0.6) H29B(0.6) S30B(0.3) S31B(0.3) C33B(0.3)
 H33C(0.3) H33D(0.3) C25C(0.3) H25E(0.3) H25F(0.3) C26C(0.3) H26E(0.3)
 H26F(0.3) C27C(0.3) H27E(0.3) H27F(0.3) C28C(0.3) H28E(0.3) H28F(0.3)
 S30C(0.3) S31C(0.3) C32C(0.3) H32E(0.3) H32F(0.3) C33C(0.3) H33E(0.3)
 H33F(0.3) C58A(0.5) H58A(0.5) H58B(0.5) C59A(0.5) H59A(0.5) H59B(0.5)
 C60A(0.5) H60A(0.5) H60B(0.5) C61A(0.5) H61A(0.5) H61B(0.5) C62A(0.5)
 H62A(0.5) S63A(0.5) C65A(0.5) H65A(0.5) H65B(0.5) C66A(0.5) H66A(0.5)
 H66B(0.5) C58B(0.5) H58C(0.5) H58D(0.5) C59B(0.5) H59C(0.5) H59D(0.5)
 C60B(0.5) H60C(0.5) H60D(0.5) C61B(0.5) H61C(0.5) H61D(0.5) C62B(0.5)
 H62B(0.5) S63B(0.5) C65B(0.5) H65C(0.5) H65D(0.5) C66B(0.5) H66C(0.5) H66D(0.5)
5.a Ternary CH refined with riding coordinates:
 C29A(H29A), C29B(H29B), C62A(H62A), C62B(H62B)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,
 H27B), C28A(H28A,H28B), C32A(H32A,H32B), C32A(H32C,H32D), C33A(H33A,H33B),
 C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,H27D), C28B(H28C,H28D), C33B(H33C,
 H33D), C25C(H25E,H25F), C26C(H26E,H26F), C27C(H27E,H27F), C28C(H28E,H28F),
 C32C(H32E,H32F), C33C(H33E,H33F), C53(H53A,H53B), C54(H54A,H54B), C58A(H58A,
 H58B), C59A(H59A,H59B), C60A(H60A,H60B), C61A(H61A,H61B), C65A(H65A,H65B),
 C66A(H66A,H66B), C58B(H58C,H58D), C59B(H59C,H59D), C60B(H60C,H60D), C61B(H61C,
 H61D), C65B(H65C,H65D), C66B(H66C,H66D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C36(H36), C38(H38), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49)
;
_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
N1 N -0.0007(6) 0.4411(3) 0.5152(3) 0.0266(9) Uani 1 1 d . . . . .
C2 C 0.0446(7) 0.3746(3) 0.4818(3) 0.0247(10) Uani 1 1 d . . . . .
C3 C 0.0198(8) 0.3005(3) 0.5089(3) 0.0277(11) Uani 1 1 d . . . . .
H3 H 0.057822 0.255375 0.483414 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0628(8) 0.2940(3) 0.5750(3) 0.0278(11) Uani 1 1 d . . . . .
C5 C -0.1125(7) 0.3612(3) 0.6118(3) 0.0278(11) Uani 1 1 d . . . . .
H5 H -0.169024 0.358552 0.657063 0.033 Uiso 1 1 calc R U . . .
C6 C -0.0752(8) 0.4332(3) 0.5790(3) 0.0262(11) Uani 1 1 d . . . . .
N7 N 0.1212(6) 0.3866(3) 0.4140(2) 0.0266(9) Uani 1 1 d . . . . .
N8 N 0.1592(7) 0.3236(3) 0.3716(3) 0.0300(10) Uani 1 1 d . . . . .
C9 C 0.2185(8) 0.3557(4) 0.3114(3) 0.0317(11) Uani 1 1 d . . . . .
H9 H 0.255654 0.326400 0.271091 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2194(7) 0.4377(3) 0.3147(3) 0.0309(12) Uani 1 1 d . . . . .
H10 H 0.254762 0.473213 0.278561 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1583(8) 0.4555(3) 0.3813(3) 0.0278(11) Uani 1 1 d . . . . .
H11 H 0.144438 0.506448 0.400900 0.033 Uiso 1 1 calc R U . . .
N12 N -0.1168(7) 0.5047(2) 0.6128(2) 0.0272(10) Uani 1 1 d . . . . .
N13 N -0.1901(7) 0.5040(3) 0.6788(3) 0.0318(10) Uani 1 1 d . . . . .
C14 C -0.2040(9) 0.5795(3) 0.6960(3) 0.0367(14) Uani 1 1 d . . . . .
H14 H -0.251071 0.598212 0.739765 0.044 Uiso 1 1 calc R U . . .
C15 C -0.1391(7) 0.6285(4) 0.6403(3) 0.0314(11) Uani 1 1 d . . . . .
H15 H -0.135144 0.684073 0.639347 0.038 Uiso 1 1 calc R U . . .
C16 C -0.0842(7) 0.5781(3) 0.5887(3) 0.0277(11) Uani 1 1 d . . . . .
H16 H -0.032723 0.591835 0.544234 0.033 Uiso 1 1 calc R U . . .
C17 C -0.0977(8) 0.2143(3) 0.6042(3) 0.0288(11) Uani 1 1 d . . . . .
O18 O -0.0835(5) 0.1545(2) 0.57041(19) 0.0313(8) Uani 1 1 d . . . . .
O19 O -0.1492(6) 0.2165(2) 0.6724(2) 0.0313(8) Uani 1 1 d . . . . .
C20 C -0.1964(8) 0.1416(3) 0.7031(3) 0.0301(12) Uani 1 1 d . . . . .
H20A H -0.090560 0.104549 0.697781 0.036 Uiso 1 1 calc R U . . .
H20B H -0.308896 0.119539 0.678278 0.036 Uiso 1 1 calc R U . . .
C21 C -0.2359(8) 0.1533(4) 0.7812(3) 0.0400(13) Uani 1 1 d . . . . .
H21A H -0.325236 0.197299 0.786455 0.048 Uiso 1 1 calc R U . . .
H21B H -0.295835 0.105478 0.800075 0.048 Uiso 1 1 calc R U . . .
O22 O -0.0663(8) 0.1696(3) 0.8219(2) 0.0512(11) Uani 1 1 d . . . . .
C23 C 0.0343(11) 0.1089(4) 0.8456(3) 0.0529(18) Uani 1 1 d D . . . .
O24 O -0.0113(8) 0.0416(3) 0.8310(3) 0.0535(12) Uani 1 1 d . . . . .
C25A C 0.179(2) 0.1409(10) 0.8967(9) 0.046(3) Uiso 0.4 1 d D U P A 1
H25A H 0.275721 0.166843 0.867855 0.055 Uiso 0.4 1 calc R U P A 1
H25B H 0.116478 0.182780 0.923915 0.055 Uiso 0.4 1 calc R U P A 1
C26A C 0.275(2) 0.0938(10) 0.9464(8) 0.047(2) Uiso 0.4 1 d D U P A 1
H26A H 0.297640 0.043183 0.922351 0.056 Uiso 0.4 1 calc R U P A 1
H26B H 0.185412 0.083015 0.984643 0.056 Uiso 0.4 1 calc R U P A 1
C27A C 0.452(2) 0.1151(11) 0.9815(9) 0.054(2) Uiso 0.4 1 d D U P A 1
H27A H 0.447920 0.172413 0.989610 0.065 Uiso 0.4 1 calc R U P A 1
H27B H 0.552538 0.105422 0.947187 0.065 Uiso 0.4 1 calc R U P A 1
C28A C 0.512(2) 0.0792(11) 1.0485(8) 0.058(2) Uiso 0.4 1 d D U P A 1
H28A H 0.475973 0.023245 1.046019 0.069 Uiso 0.4 1 calc R U P A 1
H28B H 0.436303 0.103178 1.086428 0.069 Uiso 0.4 1 calc R U P A 1
C29A C 0.720(2) 0.0829(9) 1.0733(7) 0.0538(19) Uiso 0.4 1 d D U P A 1
H29A H 0.794863 0.044296 1.045835 0.065 Uiso 0.4 1 calc R U P A 1
S30A S 0.8096(7) 0.1849(3) 1.0566(2) 0.0430(11) Uiso 0.4 1 d D U P A 1
S31A S 0.9892(7) 0.1797(3) 1.1462(2) 0.0428(10) Uiso 0.4 1 d D . P A 1
C32A C 0.7677(15) 0.1346(8) 1.1983(5) 0.067(2) Uiso 0.7 1 d D U P . .
H32A H 0.801134 0.120843 1.248197 0.081 Uiso 0.4 1 calc R U P A 1
H32B H 0.657668 0.170223 1.197105 0.081 Uiso 0.4 1 calc R U P A 1
H32C H 0.800489 0.098938 1.238240 0.081 Uiso 0.3 1 calc R U P A 2
H32D H 0.724577 0.184984 1.218293 0.081 Uiso 0.3 1 calc R U P A 2
C33A C 0.736(3) 0.0641(10) 1.1531(8) 0.061(2) Uiso 0.4 1 d D U P A 1
H33A H 0.619647 0.037591 1.167932 0.074 Uiso 0.4 1 calc R U P A 1
H33B H 0.842332 0.027191 1.161277 0.074 Uiso 0.4 1 calc R U P A 1
C25B C 0.219(4) 0.1160(19) 0.8926(15) 0.070(4) Uiso 0.3 1 d D U P A 2
H25C H 0.330019 0.109766 0.862415 0.085 Uiso 0.3 1 calc R U P A 2
H25D H 0.224758 0.168456 0.914926 0.085 Uiso 0.3 1 calc R U P A 2
C26B C 0.220(3) 0.0537(16) 0.9495(12) 0.071(4) Uiso 0.3 1 d D U P A 2
H26C H 0.186724 0.002626 0.927630 0.085 Uiso 0.3 1 calc R U P A 2
H26D H 0.123727 0.066304 0.984861 0.085 Uiso 0.3 1 calc R U P A 2
C27B C 0.411(3) 0.0468(15) 0.9871(13) 0.071(3) Uiso 0.3 1 d D U P A 2
H27C H 0.411949 -0.001586 1.016146 0.085 Uiso 0.3 1 calc R U P A 2
H27D H 0.508241 0.040747 0.950633 0.085 Uiso 0.3 1 calc R U P A 2
C28B C 0.466(3) 0.1128(19) 1.0336(13) 0.071(3) Uiso 0.3 1 d D U P A 2
H28C H 0.360868 0.124069 1.065955 0.086 Uiso 0.3 1 calc R U P A 2
H28D H 0.484342 0.159870 1.003835 0.086 Uiso 0.3 1 calc R U P A 2
C29B C 0.6451(17) 0.0982(9) 1.0785(6) 0.0684(16) Uiso 0.6 1 d D U P . .
H29B H 0.686896 0.043806 1.066925 0.082 Uiso 0.6 1 calc R U P A 2
S30B S 0.8442(11) 0.1672(5) 1.0486(4) 0.0596(17) Uiso 0.3 1 d D U P A 2
S31B S 0.9974(10) 0.1524(6) 1.1369(4) 0.0546(16) Uiso 0.3 1 d D U P A 2
C33B C 0.617(3) 0.0997(19) 1.1529(9) 0.067(2) Uiso 0.3 1 d D U P A 2
H33C H 0.597663 0.045159 1.168944 0.081 Uiso 0.3 1 calc R U P A 2
H33D H 0.499213 0.128731 1.161391 0.081 Uiso 0.3 1 calc R U P A 2
C25C C 0.238(3) 0.1328(16) 0.8722(15) 0.060(4) Uiso 0.3 1 d D U P A 3
H25E H 0.308987 0.149902 0.830307 0.072 Uiso 0.3 1 calc R U P A 3
H25F H 0.225891 0.178882 0.903769 0.072 Uiso 0.3 1 calc R U P A 3
C26C C 0.346(3) 0.0764(14) 0.9087(11) 0.064(3) Uiso 0.3 1 d D U P A 3
H26E H 0.397019 0.040478 0.872540 0.076 Uiso 0.3 1 calc R U P A 3
H26F H 0.259053 0.045313 0.937762 0.076 Uiso 0.3 1 calc R U P A 3
C27C C 0.506(3) 0.1001(18) 0.9561(10) 0.065(3) Uiso 0.3 1 d D U P A 3
H27E H 0.548741 0.153123 0.942383 0.078 Uiso 0.3 1 calc R U P A 3
H27F H 0.612512 0.063527 0.949420 0.078 Uiso 0.3 1 calc R U P A 3
C28C C 0.454(4) 0.101(2) 1.0365(11) 0.068(3) Uiso 0.3 1 d D U P A 3
H28E H 0.383395 0.148867 1.048129 0.081 Uiso 0.3 1 calc R U P A 3
H28F H 0.376102 0.054638 1.048006 0.081 Uiso 0.3 1 calc R U P A 3
S30C S 0.8390(12) 0.1013(5) 1.0363(4) 0.0726(16) Uiso 0.3 1 d . U P A 3
S31C S 1.0094(11) 0.1010(5) 1.1251(4) 0.0679(16) Uiso 0.3 1 d . U P A 3
C32C C 0.836(3) 0.1414(18) 1.1858(12) 0.059(2) Uiso 0.3 1 d D U P A 3
H32E H 0.835144 0.110014 1.230145 0.071 Uiso 0.3 1 calc R U P A 3
H32F H 0.870195 0.195929 1.198474 0.071 Uiso 0.3 1 calc R U P A 3
C33C C 0.634(3) 0.1394(18) 1.1480(11) 0.064(2) Uiso 0.3 1 d D U P A 3
H33E H 0.543645 0.111897 1.178748 0.076 Uiso 0.3 1 calc R U P A 3
H33F H 0.587469 0.193548 1.140299 0.076 Uiso 0.3 1 calc R U P A 3
N34 N 0.4908(7) 0.5786(3) 0.5117(3) 0.0284(10) Uani 1 1 d . . . . .
C35 C 0.5323(8) 0.6443(3) 0.4772(3) 0.0299(11) Uani 1 1 d . . . . .
C36 C 0.5018(8) 0.7198(3) 0.5035(3) 0.0268(11) Uani 1 1 d . . . . .
H36 H 0.532651 0.765234 0.477032 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4243(7) 0.7247(3) 0.5703(3) 0.0285(11) Uani 1 1 d . . . . .
C38 C 0.3795(7) 0.6575(3) 0.6075(3) 0.0277(11) Uani 1 1 d . . . . .
H38 H 0.324661 0.660204 0.653061 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4178(7) 0.5861(3) 0.5758(3) 0.0272(11) Uani 1 1 d . . . . .
N40 N 0.6076(7) 0.6329(3) 0.4097(3) 0.0311(10) Uani 1 1 d . . . . .
N41 N 0.6379(7) 0.6944(3) 0.3660(3) 0.0323(10) Uani 1 1 d . . . . .
C42 C 0.6978(8) 0.6632(4) 0.3069(3) 0.0361(13) Uani 1 1 d . . . . .
H42 H 0.732084 0.692672 0.266337 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7056(9) 0.5803(3) 0.3105(3) 0.0353(13) Uani 1 1 d . . . . .
H43 H 0.742451 0.544941 0.274393 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6486(8) 0.5624(3) 0.3772(4) 0.0356(13) Uani 1 1 d . . . . .
H44 H 0.638816 0.511626 0.397414 0.043 Uiso 1 1 calc R U . . .
N45 N 0.3839(7) 0.5155(3) 0.6110(3) 0.0306(10) Uani 1 1 d . . . . .
N46 N 0.3063(7) 0.5154(3) 0.6769(3) 0.0358(11) Uani 1 1 d . . . . .
C47 C 0.2989(8) 0.4408(4) 0.6934(3) 0.0356(13) Uani 1 1 d . . . . .
H47 H 0.250081 0.421873 0.736729 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3701(8) 0.3917(4) 0.6406(3) 0.0387(13) Uani 1 1 d . . . . .
H48 H 0.377769 0.336176 0.641431 0.046 Uiso 1 1 calc R U . . .
C49 C 0.4258(8) 0.4405(3) 0.5882(3) 0.0322(12) Uani 1 1 d . . . . .
H49 H 0.482043 0.426171 0.544715 0.039 Uiso 1 1 calc R U . . .
C50 C 0.3856(7) 0.8048(3) 0.5992(3) 0.0266(11) Uani 1 1 d . . . . .
O51 O 0.4034(5) 0.8647(2) 0.56637(19) 0.0301(8) Uani 1 1 d . . . . .
O52 O 0.3276(5) 0.8016(2) 0.6667(2) 0.0307(8) Uani 1 1 d . . . . .
C53 C 0.2858(8) 0.8775(3) 0.6981(3) 0.0300(12) Uani 1 1 d . . . . .
H53A H 0.182712 0.903548 0.670744 0.036 Uiso 1 1 calc R U . . .
H53B H 0.398527 0.911581 0.697403 0.036 Uiso 1 1 calc R U . . .
C54 C 0.2284(9) 0.8635(4) 0.7729(3) 0.0395(13) Uani 1 1 d . . . . .
H54A H 0.183824 0.913255 0.793583 0.047 Uiso 1 1 calc R U . . .
H54B H 0.122562 0.825754 0.772940 0.047 Uiso 1 1 calc R U . . .
O55 O 0.3822(8) 0.8331(3) 0.8165(2) 0.0567(13) Uani 1 1 d . . . . .
C56 C 0.5041(12) 0.8845(6) 0.8437(4) 0.063(2) Uani 1 1 d D . . . .
O57 O 0.5016(8) 0.9541(4) 0.8293(3) 0.0631(15) Uani 1 1 d . . . . .
C58A C 0.668(3) 0.8409(12) 0.8837(11) 0.076(6) Uiso 0.5 1 d D . P B 1
H58A H 0.610922 0.803085 0.916754 0.091 Uiso 0.5 1 calc R U P B 1
H58B H 0.736505 0.810017 0.848036 0.091 Uiso 0.5 1 calc R U P B 1
C59A C 0.801(2) 0.8843(11) 0.9227(8) 0.063(4) Uiso 0.5 1 d D . P B 1
H59A H 0.738212 0.933341 0.936952 0.075 Uiso 0.5 1 calc R U P B 1
H59B H 0.900006 0.899504 0.888971 0.075 Uiso 0.5 1 calc R U P B 1
C60A C 0.8998(19) 0.8545(10) 0.9863(7) 0.041(4) Uiso 0.5 1 d D . P B 1
H60A H 1.008101 0.825009 0.967760 0.049 Uiso 0.5 1 calc R U P B 1
H60B H 0.813548 0.814514 1.005376 0.049 Uiso 0.5 1 calc R U P B 1
C61A C 0.9758(19) 0.8947(9) 1.0494(6) 0.057(3) Uiso 0.5 1 d D . P B 1
H61A H 0.868157 0.914066 1.076928 0.069 Uiso 0.5 1 calc R U P B 1
H61B H 1.046190 0.941167 1.033215 0.069 Uiso 0.5 1 calc R U P B 1
C62A C 1.1042(19) 0.8489(10) 1.1000(7) 0.068(4) Uiso 0.5 1 d D . P B 1
H62A H 1.032651 0.799520 1.108647 0.082 Uiso 0.5 1 calc R U P B 1
S63A S 1.3224(10) 0.8152(6) 1.0641(3) 0.110(3) Uani 0.5 1 d D . P B 1
S64 S 1.4990(3) 0.85119(18) 1.14877(14) 0.0770(7) Uani 1 1 d D . . . .
C65A C 1.3223(18) 0.8812(10) 1.1990(7) 0.059(4) Uiso 0.5 1 d D . P B 1
H65A H 1.323853 0.847647 1.241951 0.071 Uiso 0.5 1 calc R U P B 1
H65B H 1.353689 0.934887 1.215098 0.071 Uiso 0.5 1 calc R U P B 1
C66A C 1.131(2) 0.8830(13) 1.1721(8) 0.085(5) Uiso 0.5 1 d D . P B 1
H66A H 1.087447 0.938089 1.171007 0.102 Uiso 0.5 1 calc R U P B 1
H66B H 1.050711 0.854092 1.205502 0.102 Uiso 0.5 1 calc R U P B 1
C58B C 0.613(3) 0.8467(11) 0.9010(10) 0.071(5) Uiso 0.5 1 d D . P B 2
H58C H 0.681582 0.801701 0.880688 0.085 Uiso 0.5 1 calc R U P B 2
H58D H 0.524347 0.825514 0.935958 0.085 Uiso 0.5 1 calc R U P B 2
C59B C 0.755(2) 0.8986(11) 0.9405(9) 0.065(5) Uiso 0.5 1 d D . P B 2
H59C H 0.691385 0.933363 0.974525 0.078 Uiso 0.5 1 calc R U P B 2
H59D H 0.825774 0.931313 0.906738 0.078 Uiso 0.5 1 calc R U P B 2
C60B C 0.893(4) 0.8393(19) 0.9814(18) 0.121(14) Uiso 0.5 1 d D . P B 2
H60C H 0.832027 0.821423 1.025410 0.146 Uiso 0.5 1 calc R U P B 2
H60D H 0.912300 0.792765 0.950984 0.146 Uiso 0.5 1 calc R U P B 2
C61B C 1.075(2) 0.8739(13) 0.9999(9) 0.090(6) Uiso 0.5 1 d D . P B 2
H61C H 1.059014 0.930830 1.007895 0.108 Uiso 0.5 1 calc R U P B 2
H61D H 1.161059 0.866952 0.959766 0.108 Uiso 0.5 1 calc R U P B 2
C62B C 1.165(2) 0.8356(12) 1.0685(9) 0.085(5) Uiso 0.5 1 d D . P B 2
H62B H 1.119320 0.780719 1.075339 0.101 Uiso 0.5 1 calc R U P B 2
S63B S 1.4156(15) 0.8389(8) 1.0534(4) 0.141(4) Uani 0.5 1 d D . P B 2
C65B C 1.3036(19) 0.9196(9) 1.1700(7) 0.057(3) Uiso 0.5 1 d D . P B 2
H65C H 1.287478 0.922311 1.222076 0.068 Uiso 0.5 1 calc R U P B 2
H65D H 1.331872 0.972815 1.152315 0.068 Uiso 0.5 1 calc R U P B 2
C66B C 1.121(3) 0.888(2) 1.1329(12) 0.154(14) Uiso 0.5 1 d D . P B 2
H66C H 1.049204 0.856968 1.167647 0.185 Uiso 0.5 1 calc R U P B 2
H66D H 1.041956 0.932273 1.116910 0.185 Uiso 0.5 1 calc R U P B 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
N1 C2 1.341(6) . ?
N1 C6 1.328(7) . ?
C2 C3 1.377(7) . ?
C2 N7 1.412(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(8) . ?
C4 C5 1.391(8) . ?
C4 C17 1.489(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(8) . ?
C6 N12 1.411(7) . ?
N7 N8 1.369(6) . ?
N7 C11 1.357(7) . ?
N8 C9 1.334(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(8) . ?
C11 H11 0.9500 . ?
N12 N13 1.357(6) . ?
N12 C16 1.354(7) . ?
N13 C14 1.333(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.426(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.359(8) . ?
C16 H16 0.9500 . ?
C17 O18 1.209(7) . ?
C17 O19 1.341(7) . ?
O19 C20 1.446(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.514(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 O22 1.439(8) . ?
O22 C23 1.329(9) . ?
C23 O24 1.223(9) . ?
C23 C25A 1.493(15) . ?
C23 C25B 1.57(2) . ?
C23 C25C 1.572(19) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.398(18) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.450(17) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.455(18) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.540(18) . ?
C29A H29A 1.0000 . ?
C29A S30A 1.884(15) . ?
C29A C33A 1.536(17) . ?
S30A S31A 2.089(6) . ?
S31A C32A 2.026(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.487(18) . ?
C32A S31B 2.044(11) . ?
C32A C33B 1.48(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.51(2) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.52(2) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.47(2) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.53(2) . ?
C29B H29B 1.0000 . ?
C29B S30B 1.934(14) . ?
C29B C33B 1.417(18) . ?
C29B C28C 1.55(2) . ?
C29B S30C 1.606(15) . ?
C29B C33C 1.49(2) . ?
S30B S31B 1.978(10) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C25C C26C 1.40(2) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C26C C27C 1.48(2) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C27C C28C 1.56(2) . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
S30C S31C 2.038(11) . ?
S31C C32C 1.83(3) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C32C C33C 1.59(2) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
N34 C35 1.332(7) . ?
N34 C39 1.328(7) . ?
C35 C36 1.400(7) . ?
C35 N40 1.403(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(8) . ?
C37 C38 1.385(8) . ?
C37 C50 1.500(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(7) . ?
C39 N45 1.399(7) . ?
N40 N41 1.353(6) . ?
N40 C44 1.384(7) . ?
N41 C42 1.313(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.418(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.360(9) . ?
C44 H44 0.9500 . ?
N45 N46 1.368(7) . ?
N45 C49 1.384(7) . ?
N46 C47 1.313(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.401(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.357(9) . ?
C49 H49 0.9500 . ?
C50 O51 1.203(6) . ?
C50 O52 1.344(7) . ?
O52 C53 1.457(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.493(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 O55 1.445(8) . ?
O55 C56 1.327(10) . ?
C56 O57 1.218(11) . ?
C56 C58A 1.560(17) . ?
C56 C58B 1.462(16) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C58A C59A 1.396(18) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C60A 1.461(16) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.463(17) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.517(16) . ?
C62A H62A 1.0000 . ?
C62A S63A 1.800(15) . ?
C62A C66A 1.484(18) . ?
S63A S64 2.094(7) . ?
S64 C65A 1.668(13) . ?
S64 S63B 1.885(9) . ?
S64 C65B 1.864(13) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65A C66A 1.438(17) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C58B C59B 1.523(19) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.59(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.46(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.568(19) . ?
C62B H62B 1.0000 . ?
C62B S63B 1.812(17) . ?
C62B C66B 1.54(2) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B C66B 1.55(2) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C2 116.2(4) . . ?
N1 C2 C3 124.7(5) . . ?
N1 C2 N7 113.7(4) . . ?
C3 C2 N7 121.5(5) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.7(5) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 C17 118.7(5) . . ?
C5 C4 C17 121.6(5) . . ?
C4 C5 H5 121.6 . . ?
C4 C5 C6 116.8(5) . . ?
C6 C5 H5 121.6 . . ?
N1 C6 C5 124.7(5) . . ?
N1 C6 N12 114.2(5) . . ?
C5 C6 N12 121.1(5) . . ?
N8 N7 C2 119.8(4) . . ?
C11 N7 C2 128.1(5) . . ?
C11 N7 N8 112.0(4) . . ?
C9 N8 N7 104.0(4) . . ?
N8 C9 H9 124.1 . . ?
N8 C9 C10 111.9(5) . . ?
C10 C9 H9 124.1 . . ?
C9 C10 H10 127.4 . . ?
C11 C10 C9 105.2(5) . . ?
C11 C10 H10 127.4 . . ?
N7 C11 C10 106.8(5) . . ?
N7 C11 H11 126.6 . . ?
C10 C11 H11 126.6 . . ?
N13 N12 C6 119.5(4) . . ?
C16 N12 C6 127.7(5) . . ?
C16 N12 N13 112.7(4) . . ?
C14 N13 N12 104.3(5) . . ?
N13 C14 H14 124.4 . . ?
N13 C14 C15 111.1(5) . . ?
C15 C14 H14 124.4 . . ?
C14 C15 H15 127.6 . . ?
C16 C15 C14 104.9(5) . . ?
C16 C15 H15 127.6 . . ?
N12 C16 C15 107.0(5) . . ?
N12 C16 H16 126.5 . . ?
C15 C16 H16 126.5 . . ?
O18 C17 C4 124.1(5) . . ?
O18 C17 O19 123.6(5) . . ?
O19 C17 C4 112.2(4) . . ?
C17 O19 C20 115.4(4) . . ?
O19 C20 H20A 109.9 . . ?
O19 C20 H20B 109.9 . . ?
O19 C20 C21 108.8(4) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
O22 C21 C20 111.6(4) . . ?
O22 C21 H21A 109.3 . . ?
O22 C21 H21B 109.3 . . ?
C23 O22 C21 117.6(5) . . ?
O22 C23 C25A 106.5(8) . . ?
O22 C23 C25B 124.3(13) . . ?
O22 C23 C25C 112.7(11) . . ?
O24 C23 O22 121.4(6) . . ?
O24 C23 C25A 131.5(9) . . ?
O24 C23 C25B 114.3(13) . . ?
O24 C23 C25C 123.5(12) . . ?
C23 C25A H25A 106.7 . . ?
C23 C25A H25B 106.7 . . ?
H25A C25A H25B 106.6 . . ?
C26A C25A C23 122.4(14) . . ?
C26A C25A H25A 106.7 . . ?
C26A C25A H25B 106.7 . . ?
C25A C26A H26A 106.2 . . ?
C25A C26A H26B 106.2 . . ?
C25A C26A C27A 124.3(15) . . ?
H26A C26A H26B 106.4 . . ?
C27A C26A H26A 106.2 . . ?
C27A C26A H26B 106.2 . . ?
C26A C27A H27A 107.0 . . ?
C26A C27A H27B 107.0 . . ?
C26A C27A C28A 121.4(15) . . ?
H27A C27A H27B 106.7 . . ?
C28A C27A H27A 107.0 . . ?
C28A C27A H27B 107.0 . . ?
C27A C28A H28A 107.3 . . ?
C27A C28A H28B 107.3 . . ?
C27A C28A C29A 120.3(14) . . ?
H28A C28A H28B 106.9 . . ?
C29A C28A H28A 107.3 . . ?
C29A C28A H28B 107.3 . . ?
C28A C29A H29A 109.7 . . ?
C28A C29A S30A 108.3(11) . . ?
S30A C29A H29A 109.7 . . ?
C33A C29A C28A 109.8(13) . . ?
C33A C29A H29A 109.7 . . ?
C33A C29A S30A 109.7(10) . . ?
C29A S30A S31A 91.7(5) . . ?
C32A S31A S30A 86.5(4) . . ?
S31A C32A H32A 112.2 . . ?
S31A C32A H32B 112.2 . . ?
H32A C32A H32B 109.8 . . ?
H32C C32A H32D 108.4 . . ?
C33A C32A S31A 98.0(9) . . ?
C33A C32A H32A 112.2 . . ?
C33A C32A H32B 112.2 . . ?
S31B C32A H32C 110.1 . . ?
S31B C32A H32D 110.1 . . ?
C33B C32A H32C 110.1 . . ?
C33B C32A H32D 110.1 . . ?
C33B C32A S31B 108.0(9) . . ?
C29A C33A H33A 108.9 . . ?
C29A C33A H33B 108.9 . . ?
C32A C33A C29A 113.2(12) . . ?
C32A C33A H33A 108.9 . . ?
C32A C33A H33B 108.9 . . ?
H33A C33A H33B 107.7 . . ?
C23 C25B H25C 109.7 . . ?
C23 C25B H25D 109.7 . . ?
H25C C25B H25D 108.2 . . ?
C26B C25B C23 109.7(17) . . ?
C26B C25B H25C 109.7 . . ?
C26B C25B H25D 109.7 . . ?
C25B C26B H26C 109.2 . . ?
C25B C26B H26D 109.2 . . ?
C25B C26B C27B 112.1(18) . . ?
H26C C26B H26D 107.9 . . ?
C27B C26B H26C 109.2 . . ?
C27B C26B H26D 109.2 . . ?
C26B C27B H27C 108.3 . . ?
C26B C27B H27D 108.3 . . ?
H27C C27B H27D 107.4 . . ?
C28B C27B C26B 115.9(19) . . ?
C28B C27B H27C 108.3 . . ?
C28B C27B H27D 108.3 . . ?
C27B C28B H28C 108.8 . . ?
C27B C28B H28D 108.8 . . ?
C27B C28B C29B 114(2) . . ?
H28C C28B H28D 107.7 . . ?
C29B C28B H28C 108.8 . . ?
C29B C28B H28D 108.8 . . ?
C28B C29B H29B 106.3 . . ?
C28B C29B S30B 110.2(13) . . ?
S30B C29B H29B 106.3 . . ?
C33B C29B C28B 113.9(16) . . ?
C33B C29B H29B 106.3 . . ?
C33B C29B S30B 113.3(11) . . ?
C28C C29B S30C 119.8(12) . . ?
C33C C29B C28C 111.5(15) . . ?
C33C C29B S30C 118.9(12) . . ?
C29B S30B S31B 94.0(5) . . ?
S30B S31B C32A 93.6(5) . . ?
C32A C33B H33C 107.9 . . ?
C32A C33B H33D 107.9 . . ?
C29B C33B C32A 117.5(14) . . ?
C29B C33B H33C 107.9 . . ?
C29B C33B H33D 107.9 . . ?
H33C C33B H33D 107.2 . . ?
C23 C25C H25E 107.8 . . ?
C23 C25C H25F 107.8 . . ?
H25E C25C H25F 107.2 . . ?
C26C C25C C23 117.9(19) . . ?
C26C C25C H25E 107.8 . . ?
C26C C25C H25F 107.8 . . ?
C25C C26C H26E 107.2 . . ?
C25C C26C H26F 107.2 . . ?
C25C C26C C27C 121(2) . . ?
H26E C26C H26F 106.8 . . ?
C27C C26C H26E 107.2 . . ?
C27C C26C H26F 107.2 . . ?
C26C C27C H27E 109.0 . . ?
C26C C27C H27F 109.0 . . ?
C26C C27C C28C 112.7(18) . . ?
H27E C27C H27F 107.8 . . ?
C28C C27C H27E 109.0 . . ?
C28C C27C H27F 109.0 . . ?
C29B C28C C27C 105.4(17) . . ?
C29B C28C H28E 110.7 . . ?
C29B C28C H28F 110.7 . . ?
C27C C28C H28E 110.7 . . ?
C27C C28C H28F 110.7 . . ?
H28E C28C H28F 108.8 . . ?
C29B S30C S31C 95.4(6) . . ?
C32C S31C S30C 96.6(7) . . ?
S31C C32C H32E 109.9 . . ?
S31C C32C H32F 109.9 . . ?
H32E C32C H32F 108.3 . . ?
C33C C32C S31C 109.1(14) . . ?
C33C C32C H32E 109.9 . . ?
C33C C32C H32F 109.9 . . ?
C29B C33C C32C 109.5(17) . . ?
C29B C33C H33E 109.8 . . ?
C29B C33C H33F 109.8 . . ?
C32C C33C H33E 109.8 . . ?
C32C C33C H33F 109.8 . . ?
H33E C33C H33F 108.2 . . ?
C39 N34 C35 117.1(5) . . ?
N34 C35 C36 124.5(5) . . ?
N34 C35 N40 114.7(4) . . ?
C36 C35 N40 120.8(5) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 C35 116.3(5) . . ?
C37 C36 H36 121.8 . . ?
C36 C37 C50 117.6(5) . . ?
C38 C37 C36 120.6(5) . . ?
C38 C37 C50 121.7(5) . . ?
C37 C38 H38 121.3 . . ?
C37 C38 C39 117.4(5) . . ?
C39 C38 H38 121.3 . . ?
N34 C39 C38 124.0(5) . . ?
N34 C39 N45 114.9(5) . . ?
C38 C39 N45 121.1(5) . . ?
N41 N40 C35 120.7(4) . . ?
N41 N40 C44 111.6(5) . . ?
C44 N40 C35 127.5(5) . . ?
C42 N41 N40 104.9(5) . . ?
N41 C42 H42 123.9 . . ?
N41 C42 C43 112.2(5) . . ?
C43 C42 H42 123.9 . . ?
C42 C43 H43 127.6 . . ?
C44 C43 C42 104.9(5) . . ?
C44 C43 H43 127.6 . . ?
N40 C44 H44 126.8 . . ?
C43 C44 N40 106.4(5) . . ?
C43 C44 H44 126.8 . . ?
N46 N45 C39 120.4(4) . . ?
N46 N45 C49 111.9(5) . . ?
C49 N45 C39 127.6(5) . . ?
C47 N46 N45 103.5(5) . . ?
N46 C47 H47 123.3 . . ?
N46 C47 C48 113.3(6) . . ?
C48 C47 H47 123.3 . . ?
C47 C48 H48 127.4 . . ?
C49 C48 C47 105.3(5) . . ?
C49 C48 H48 127.4 . . ?
N45 C49 H49 127.0 . . ?
C48 C49 N45 105.9(5) . . ?
C48 C49 H49 127.0 . . ?
O51 C50 C37 124.6(5) . . ?
O51 C50 O52 123.9(5) . . ?
O52 C50 C37 111.6(4) . . ?
C50 O52 C53 114.5(4) . . ?
O52 C53 H53A 110.2 . . ?
O52 C53 H53B 110.2 . . ?
O52 C53 C54 107.6(5) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
O55 C54 C53 111.8(5) . . ?
O55 C54 H54A 109.3 . . ?
O55 C54 H54B 109.3 . . ?
C56 O55 C54 117.3(6) . . ?
O55 C56 C58A 110.1(10) . . ?
O55 C56 C58B 108.7(10) . . ?
O57 C56 O55 123.6(7) . . ?
O57 C56 C58A 125.4(10) . . ?
O57 C56 C58B 126.8(10) . . ?
C56 C58A H58A 107.5 . . ?
C56 C58A H58B 107.5 . . ?
H58A C58A H58B 107.0 . . ?
C59A C58A C56 119.3(16) . . ?
C59A C58A H58A 107.5 . . ?
C59A C58A H58B 107.5 . . ?
C58A C59A H59A 106.5 . . ?
C58A C59A H59B 106.5 . . ?
C58A C59A C60A 123.3(15) . . ?
H59A C59A H59B 106.5 . . ?
C60A C59A H59A 106.5 . . ?
C60A C59A H59B 106.5 . . ?
C59A C60A H60A 104.4 . . ?
C59A C60A H60B 104.4 . . ?
C59A C60A C61A 131.3(15) . . ?
H60A C60A H60B 105.6 . . ?
C61A C60A H60A 104.4 . . ?
C61A C60A H60B 104.4 . . ?
C60A C61A H61A 107.8 . . ?
C60A C61A H61B 107.8 . . ?
C60A C61A C62A 118.1(13) . . ?
H61A C61A H61B 107.1 . . ?
C62A C61A H61A 107.8 . . ?
C62A C61A H61B 107.8 . . ?
C61A C62A H62A 103.7 . . ?
C61A C62A S63A 116.1(11) . . ?
S63A C62A H62A 103.7 . . ?
C66A C62A C61A 115.6(14) . . ?
C66A C62A H62A 103.7 . . ?
C66A C62A S63A 112.0(9) . . ?
C62A S63A S64 97.3(5) . . ?
C65A S64 S63A 94.3(5) . . ?
C65B S64 S63B 93.1(6) . . ?
S64 C65A H65A 106.9 . . ?
S64 C65A H65B 106.9 . . ?
H65A C65A H65B 106.7 . . ?
C66A C65A S64 121.7(10) . . ?
C66A C65A H65A 106.9 . . ?
C66A C65A H65B 106.9 . . ?
C62A C66A H66A 108.7 . . ?
C62A C66A H66B 108.7 . . ?
C65A C66A C62A 114.3(12) . . ?
C65A C66A H66A 108.7 . . ?
C65A C66A H66B 108.7 . . ?
H66A C66A H66B 107.6 . . ?
C56 C58B H58C 108.3 . . ?
C56 C58B H58D 108.3 . . ?
C56 C58B C59B 115.8(14) . . ?
H58C C58B H58D 107.4 . . ?
C59B C58B H58C 108.3 . . ?
C59B C58B H58D 108.3 . . ?
C58B C59B H59C 110.8 . . ?
C58B C59B H59D 110.8 . . ?
C58B C59B C60B 104.8(15) . . ?
H59C C59B H59D 108.9 . . ?
C60B C59B H59C 110.8 . . ?
C60B C59B H59D 110.8 . . ?
C59B C60B H60C 109.0 . . ?
C59B C60B H60D 109.0 . . ?
H60C C60B H60D 107.8 . . ?
C61B C60B C59B 113(2) . . ?
C61B C60B H60C 109.0 . . ?
C61B C60B H60D 109.0 . . ?
C60B C61B H61C 109.3 . . ?
C60B C61B H61D 109.3 . . ?
C60B C61B C62B 111.6(16) . . ?
H61C C61B H61D 108.0 . . ?
C62B C61B H61C 109.3 . . ?
C62B C61B H61D 109.3 . . ?
C61B C62B H62B 111.7 . . ?
C61B C62B S63B 103.9(12) . . ?
S63B C62B H62B 111.7 . . ?
C66B C62B C61B 108.7(17) . . ?
C66B C62B H62B 111.7 . . ?
C66B C62B S63B 108.7(11) . . ?
C62B S63B S64 98.2(6) . . ?
S64 C65B H65C 110.2 . . ?
S64 C65B H65D 110.2 . . ?
H65C C65B H65D 108.5 . . ?
C66B C65B S64 107.5(11) . . ?
C66B C65B H65C 110.2 . . ?
C66B C65B H65D 110.2 . . ?
C62B C66B C65B 112.0(13) . . ?
C62B C66B H66C 109.2 . . ?
C62B C66B H66D 109.2 . . ?
C65B C66B H66C 109.2 . . ?
C65B C66B H66D 109.2 . . ?
H66C C66B H66D 107.9 . . ?

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
N1 C2 C3 C4 1.8(8) . . . . ?
N1 C2 N7 N8 -174.6(4) . . . . ?
N1 C2 N7 C11 2.3(7) . . . . ?
N1 C6 N12 N13 -178.7(5) . . . . ?
N1 C6 N12 C16 -2.2(7) . . . . ?
C2 N1 C6 C5 -1.5(7) . . . . ?
C2 N1 C6 N12 178.7(4) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C2 C3 C4 C17 177.7(5) . . . . ?
C2 N7 N8 C9 176.6(4) . . . . ?
C2 N7 C11 C10 -176.0(5) . . . . ?
C3 C2 N7 N8 5.0(7) . . . . ?
C3 C2 N7 C11 -178.1(5) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C3 C4 C17 O18 -10.8(8) . . . . ?
C3 C4 C17 O19 170.0(5) . . . . ?
C4 C5 C6 N1 1.6(8) . . . . ?
C4 C5 C6 N12 -178.6(5) . . . . ?
C4 C17 O19 C20 176.4(4) . . . . ?
C5 C4 C17 O18 168.5(5) . . . . ?
C5 C4 C17 O19 -10.6(7) . . . . ?
C5 C6 N12 N13 1.5(7) . . . . ?
C5 C6 N12 C16 178.0(5) . . . . ?
C6 N1 C2 C3 -0.2(7) . . . . ?
C6 N1 C2 N7 179.3(4) . . . . ?
C6 N12 N13 C14 177.3(5) . . . . ?
C6 N12 C16 C15 -177.3(5) . . . . ?
N7 C2 C3 C4 -177.7(5) . . . . ?
N7 N8 C9 C10 0.1(6) . . . . ?
N8 N7 C11 C10 1.1(6) . . . . ?
N8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 N7 -1.0(6) . . . . ?
C11 N7 N8 C9 -0.7(6) . . . . ?
N12 N13 C14 C15 0.1(6) . . . . ?
N13 N12 C16 C15 -0.5(6) . . . . ?
N13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 N12 0.5(6) . . . . ?
C16 N12 N13 C14 0.2(6) . . . . ?
C17 C4 C5 C6 -179.3(5) . . . . ?
C17 O19 C20 C21 175.5(4) . . . . ?
O18 C17 O19 C20 -2.8(7) . . . . ?
O19 C20 C21 O22 -71.7(6) . . . . ?
C20 C21 O22 C23 -85.8(7) . . . . ?
C21 O22 C23 O24 2.8(9) . . . . ?
C21 O22 C23 C25A -169.5(9) . . . . ?
C21 O22 C23 C25B -178.0(16) . . . . ?
C21 O22 C23 C25C 165.8(13) . . . . ?
O22 C23 C25A C26A 161.9(15) . . . . ?
O22 C23 C25B C26B 139.5(19) . . . . ?
O22 C23 C25C C26C 170(2) . . . . ?
C23 C25A C26A C27A 160.5(16) . . . . ?
C23 C25B C26B C27B 168(2) . . . . ?
C23 C25C C26C C27C -159(2) . . . . ?
O24 C23 C25A C26A -9(2) . . . . ?
O24 C23 C25B C26B -41(3) . . . . ?
O24 C23 C25C C26C -27(3) . . . . ?
C25A C26A C27A C28A 158.3(19) . . . . ?
C26A C27A C28A C29A 161.4(16) . . . . ?
C27A C28A C29A S30A 43(2) . . . . ?
C27A C28A C29A C33A 162.9(17) . . . . ?
C28A C29A S30A S31A 147.0(10) . . . . ?
C28A C29A C33A C32A -103.5(16) . . . . ?
S30A C29A C33A C32A 15.4(18) . . . . ?
S31A C32A C33A C29A -51.7(15) . . . . ?
C33A C29A S30A S31A 27.2(12) . . . . ?
C25B C26B C27B C28B 70(3) . . . . ?
C26B C27B C28B C29B 172(2) . . . . ?
C27B C28B C29B S30B 113(2) . . . . ?
C27B C28B C29B C33B -118(2) . . . . ?
C28B C29B C33B C32A -143(2) . . . . ?
S30B C29B C33B C32A -16(3) . . . . ?
S31B C32A C33B C29B -10(3) . . . . ?
C25C C26C C27C C28C 99(3) . . . . ?
C26C C27C C28C C29B 161(2) . . . . ?
C28C C29B S30C S31C 177.3(19) . . . . ?
C28C C29B C33C C32C -175(2) . . . . ?
S30C C29B C28C C27C 4(3) . . . . ?
S30C C29B C33C C32C -29(3) . . . . ?
S30C S31C C32C C33C 12(2) . . . . ?
S31C C32C C33C C29B 6(3) . . . . ?
C33C C29B C28C C27C 150(2) . . . . ?
C33C C29B S30C S31C 34.3(17) . . . . ?
N34 C35 C36 C37 0.5(8) . . . . ?
N34 C35 N40 N41 173.2(4) . . . . ?
N34 C35 N40 C44 -2.5(8) . . . . ?
N34 C39 N45 N46 -179.0(5) . . . . ?
N34 C39 N45 C49 3.3(8) . . . . ?
C35 N34 C39 C38 1.3(7) . . . . ?
C35 N34 C39 N45 -177.5(5) . . . . ?
C35 C36 C37 C38 -0.5(8) . . . . ?
C35 C36 C37 C50 -178.5(5) . . . . ?
C35 N40 N41 C42 -176.6(5) . . . . ?
C35 N40 C44 C43 175.7(5) . . . . ?
C36 C35 N40 N41 -5.5(8) . . . . ?
C36 C35 N40 C44 178.8(5) . . . . ?
C36 C37 C38 C39 0.9(7) . . . . ?
C36 C37 C50 O51 6.0(8) . . . . ?
C36 C37 C50 O52 -174.1(4) . . . . ?
C37 C38 C39 N34 -1.4(8) . . . . ?
C37 C38 C39 N45 177.4(5) . . . . ?
C37 C50 O52 C53 -179.5(4) . . . . ?
C38 C37 C50 O51 -172.0(5) . . . . ?
C38 C37 C50 O52 7.8(7) . . . . ?
C38 C39 N45 N46 2.1(8) . . . . ?
C38 C39 N45 C49 -175.6(5) . . . . ?
C39 N34 C35 C36 -0.9(7) . . . . ?
C39 N34 C35 N40 -179.5(5) . . . . ?
C39 N45 N46 C47 -178.8(5) . . . . ?
C39 N45 C49 C48 178.8(5) . . . . ?
N40 C35 C36 C37 179.0(5) . . . . ?
N40 N41 C42 C43 0.8(6) . . . . ?
N41 N40 C44 C43 -0.4(6) . . . . ?
N41 C42 C43 C44 -1.0(7) . . . . ?
C42 C43 C44 N40 0.8(7) . . . . ?
C44 N40 N41 C42 -0.3(6) . . . . ?
N45 N46 C47 C48 0.4(7) . . . . ?
N46 N45 C49 C48 1.1(6) . . . . ?
N46 C47 C48 C49 0.3(7) . . . . ?
C47 C48 C49 N45 -0.8(6) . . . . ?
C49 N45 N46 C47 -0.9(6) . . . . ?
C50 C37 C38 C39 178.9(5) . . . . ?
C50 O52 C53 C54 -178.7(4) . . . . ?
O51 C50 O52 C53 0.3(7) . . . . ?
O52 C53 C54 O55 66.0(6) . . . . ?
C53 C54 O55 C56 82.8(7) . . . . ?
C54 O55 C56 O57 -6.1(11) . . . . ?
C54 O55 C56 C58A -175.4(10) . . . . ?
C54 O55 C56 C58B 163.9(11) . . . . ?
O55 C56 C58A C59A -173.3(16) . . . . ?
O55 C56 C58B C59B -177.5(15) . . . . ?
C56 C58A C59A C60A 149.5(17) . . . . ?
C56 C58B C59B C60B -163(2) . . . . ?
O57 C56 C58A C59A 18(3) . . . . ?
O57 C56 C58B C59B -8(3) . . . . ?
C58A C59A C60A C61A -150(2) . . . . ?
C59A C60A C61A C62A -168.2(16) . . . . ?
C60A C61A C62A S63A 63.2(18) . . . . ?
C60A C61A C62A C66A -162.5(15) . . . . ?
C61A C62A S63A S64 133.1(12) . . . . ?
C61A C62A C66A C65A -137.0(17) . . . . ?
S63A C62A C66A C65A -1(2) . . . . ?
S63A S64 C65A C66A -6.7(17) . . . . ?
S64 C65A C66A C62A 6(3) . . . . ?
S64 C65B C66B C62B -24(3) . . . . ?
C66A C62A S63A S64 -2.8(15) . . . . ?
C58B C59B C60B C61B 158(2) . . . . ?
C59B C60B C61B C62B 151(2) . . . . ?
C60B C61B C62B S63B 147(2) . . . . ?
C60B C61B C62B C66B -97(3) . . . . ?
C61B C62B S63B S64 147.8(12) . . . . ?
C61B C62B C66B C65B -119(2) . . . . ?
S63B S64 C65B C66B 40.8(15) . . . . ?
S63B C62B C66B C65B -6(3) . . . . ?
C65B S64 S63B C62B -39.6(9) . . . . ?
C66B C62B S63B S64 32.2(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane/pentane'
####################################################################### 
# 
# 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_conma-ht
_database_code_depnum_ccdc_archive 'CCDC 2074281'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'Bis[(2,6-di{pyrazol-1-yl}pyridine-4-carbonyl)amino]acetic acid iron(II) diperchlorate acetonitrile solvate ([Fe(L5)2][ClO4]2.MeCN)'
_chemical_formula_moiety         'C28 H24 Fe N12 O6, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H27 Cl2 Fe N13 O14'
_chemical_formula_weight         920.39
_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'
Cl Cl 0.3639 0.7018 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8756(4)
_cell_length_b                   16.2798(7)
_cell_length_c                   17.2477(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.073(3)
_cell_angle_gamma                90
_cell_volume                     3880.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    330(2)
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      72.56
_exptl_absorpt_coefficient_mu    5.123
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.857
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11526
_diffrn_reflns_point_group_measured_fraction_full 0.857
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.635
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      330(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.840
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                4326
_reflns_number_total             6591
_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 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.061
_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     572
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.088
_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)+(0.1387P)²+2.0117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2527
_refine_special_details          
;
 Both anions are disordered and were refined over three equally orientations. 
 The refined distance and displacement ellipsoid restraints applied to those 
 residues are listed below. The carboxamido O atom O42 also had an enlarged 
 displacement ellipsoid, and was modelled over two orientations in a 0.67:0.33 
 ratio using a fixed distance restraint. This probably reflects a close 
 contact between this atom and one of the disordered anions. All fully 
 occupied 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, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4A-O49A = Cl4A-O50A = Cl4A-O51A = Cl4A-O52A
 1.44322 with sigma of 0.02
 Cl4B-O49B = Cl4B-O50B = Cl4B-O51B = Cl4B-O52B
 1.44322 with sigma of 0.02
 Cl4C-O49C = Cl4C-O50C = Cl4C-O51C = Cl4C-O52C
 1.44322 with sigma of 0.02
 O49A-O50A = O49A-O51A = O49A-O52A = O50A-O51A = O50A-O52A = O51A-O52A
 2.356778 with sigma of 0.02
 O49B-O50B = O49B-O51B = O49B-O52B = O50B-O51B = O50B-O52B = O51B-O52B
 2.356778 with sigma of 0.02
 O49C-O50C = O49C-O51C = O49C-O52C = O50C-O51C = O50C-O52C = O51C-O52C
 2.356778 with sigma of 0.02
 Cl5A-O54A = Cl5A-O55A = Cl5A-O56A = Cl5A-O57A
 1.44322 with sigma of 0.02
 Cl5B-O54B = Cl5B-O55B = Cl5B-O56B = Cl5B-O57B
 1.44322 with sigma of 0.02
 Cl5C-O54C = Cl5C-O55C = Cl5C-O56C = Cl5C-O57C
 1.44322 with sigma of 0.02
 O54A-O55A = O54A-O56A = O54A-O57A = O55A-O56A = O55A-O57A = O56A-O57A
 2.356778 with sigma of 0.02
 O54B-O55B = O54B-O56B = O54B-O57B = O55B-O56B = O55B-O57B = O56B-O57B
 2.356778 with sigma of 0.02
 O54C-O55C = O54C-O56C = O54C-O57C = O55C-O56C = O55C-O57C = O56C-O57C
 2.356778 with sigma of 0.02
 C41-O42A = C41-O42B
 1.22 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl4A \\sim O49A \\sim O50A \\sim O51A \\sim O52A \\sim Cl4B \\sim O49B \\sim
O50B \\sim O51B \\sim O52B \\sim Cl4C \\sim O49C \\sim O50C \\sim O51C \\sim
O52C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
Cl5A \\sim O54A \\sim O55A \\sim O56A \\sim O57A \\sim Cl5B \\sim O54B \\sim
O55B \\sim O56B \\sim O57B \\sim Cl5C \\sim O54C \\sim O55C \\sim O56C \\sim
O57C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
4. Others
 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)=1.633*FVAR(2)
 Fixed Sof: O42A(0.67) O42B(0.33) Cl4A(0.34) O49A(0.34) O50A(0.34) O51A(0.34)
 O52A(0.34) Cl4B(0.33) O49B(0.33) O50B(0.33) O51B(0.33) O52B(0.33) Cl4C(0.33)
 O49C(0.33) O50C(0.33) O51C(0.33) O52C(0.33) Cl5A(0.34) O54A(0.34) O55A(0.34)
 O56A(0.34) O57A(0.34) Cl5B(0.33) O54B(0.33) O55B(0.33) O56B(0.33) O57B(0.33)
 Cl5C(0.33) O54C(0.33) O55C(0.33) O56C(0.33) O57C(0.33)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 N20(H20), C27(H27), C29(H29), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39),
  C40(H40), N43(H43)
5.c Tetrahedral OH refined with riding coordinates:
 O24(H24), O47(H47)
5.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C)
;
_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 0.70020(5) 0.73012(5) 0.34000(5) 0.0740(3) Uani 1 1 d . . . . .
N2 N 0.5640(3) 0.7444(3) 0.2850(3) 0.0717(11) Uani 1 1 d . . . . .
C3 C 0.5027(3) 0.7973(3) 0.3132(3) 0.0738(13) Uani 1 1 d . . . . .
C4 C 0.4120(3) 0.8123(3) 0.2773(3) 0.0777(14) Uani 1 1 d . . . . .
H4 H 0.370354 0.849813 0.297551 0.093 Uiso 1 1 calc R U . . .
C5 C 0.3853(4) 0.7689(3) 0.2097(3) 0.0738(13) Uani 1 1 d . . . . .
C6 C 0.4480(4) 0.7130(3) 0.1807(3) 0.0791(14) Uani 1 1 d . . . . .
H6 H 0.430077 0.683338 0.135661 0.095 Uiso 1 1 calc R U . . .
C7 C 0.5375(4) 0.7025(3) 0.2203(3) 0.0745(13) Uani 1 1 d . . . . .
N8 N 0.5412(3) 0.8362(3) 0.3810(3) 0.0865(13) Uani 1 1 d . . . . .
N9 N 0.6342(3) 0.8157(3) 0.4092(3) 0.0878(14) Uani 1 1 d . . . . .
C10 C 0.6498(6) 0.8586(4) 0.4738(4) 0.115(3) Uani 1 1 d . . . . .
H10 H 0.707446 0.857366 0.505717 0.138 Uiso 1 1 calc R U . . .
C11 C 0.5711(7) 0.9055(5) 0.4887(5) 0.148(4) Uani 1 1 d . . . . .
H11 H 0.565893 0.940765 0.530521 0.178 Uiso 1 1 calc R U . . .
C12 C 0.5026(6) 0.8895(5) 0.4294(5) 0.126(3) Uani 1 1 d . . . . .
H12 H 0.440451 0.911357 0.423233 0.151 Uiso 1 1 calc R U . . .
N13 N 0.6101(3) 0.6501(3) 0.1984(3) 0.0850(12) Uani 1 1 d . . . . .
N14 N 0.6972(3) 0.6525(3) 0.2419(3) 0.0931(14) Uani 1 1 d . . . . .
C15 C 0.7520(6) 0.6019(5) 0.2066(6) 0.119(3) Uani 1 1 d . . . . .
H15 H 0.816047 0.590202 0.223436 0.143 Uiso 1 1 calc R U . . .
C16 C 0.7026(8) 0.5675(6) 0.1404(6) 0.138(3) Uani 1 1 d . . . . .
H16 H 0.726853 0.530466 0.105976 0.166 Uiso 1 1 calc R U . . .
C17 C 0.6121(7) 0.5993(5) 0.1367(4) 0.113(2) Uani 1 1 d . . . . .
H17 H 0.561433 0.588262 0.099186 0.136 Uiso 1 1 calc R U . . .
C18 C 0.2881(4) 0.7782(4) 0.1639(4) 0.0850(17) Uani 1 1 d . . . . .
O19 O 0.2745(3) 0.7503(3) 0.0985(3) 0.1178(16) Uani 1 1 d . . . . .
N20 N 0.2188(3) 0.8175(4) 0.1981(3) 0.0980(15) Uani 1 1 d . . . . .
H20 H 0.232218 0.841203 0.242315 0.118 Uiso 1 1 calc R U . . .
C21 C 0.1214(4) 0.8204(5) 0.1610(4) 0.106(2) Uani 1 1 d . . . . .
H21A H 0.124205 0.820325 0.105048 0.127 Uiso 1 1 calc R U . . .
H21B H 0.091557 0.871647 0.174929 0.127 Uiso 1 1 calc R U . . .
C22 C 0.0588(4) 0.7507(4) 0.1826(5) 0.0964(19) Uani 1 1 d . . . . .
O23 O -0.0193(3) 0.7370(3) 0.1496(4) 0.136(2) Uani 1 1 d . . . . .
O24 O 0.0931(4) 0.7094(4) 0.2429(4) 0.138(2) Uani 1 1 d . . . . .
H24 H 0.054349 0.673529 0.252565 0.166 Uiso 1 1 calc R U . . .
N25 N 0.8360(3) 0.7219(3) 0.3970(3) 0.0719(11) Uani 1 1 d . . . . .
C26 C 0.8563(4) 0.6662(3) 0.4518(3) 0.0766(13) Uani 1 1 d . . . . .
C27 C 0.9455(4) 0.6589(4) 0.4923(3) 0.0860(16) Uani 1 1 d . . . . .
H27 H 0.957577 0.618445 0.529958 0.103 Uiso 1 1 calc R U . . .
C28 C 1.0162(4) 0.7130(4) 0.4756(4) 0.0874(17) Uani 1 1 d . . . . .
C29 C 0.9966(4) 0.7720(4) 0.4169(4) 0.0876(17) Uani 1 1 d . . . . .
H29 H 1.043827 0.808671 0.403711 0.105 Uiso 1 1 calc R U . . .
C30 C 0.9050(3) 0.7735(3) 0.3800(3) 0.0750(14) Uani 1 1 d . . . . .
N31 N 0.7763(3) 0.6152(3) 0.4624(3) 0.0835(12) Uani 1 1 d . . . . .
N32 N 0.6910(3) 0.6331(3) 0.4204(3) 0.0879(13) Uani 1 1 d . . . . .
C33 C 0.6296(5) 0.5772(5) 0.4438(5) 0.110(2) Uani 1 1 d . . . . .
H33 H 0.564623 0.573981 0.425439 0.132 Uiso 1 1 calc R U . . .
C34 C 0.6739(7) 0.5248(5) 0.4985(5) 0.123(3) Uani 1 1 d . . . . .
H34 H 0.645292 0.481366 0.522862 0.148 Uiso 1 1 calc R U . . .
C35 C 0.7669(6) 0.5488(5) 0.5097(5) 0.113(2) Uani 1 1 d . . . . .
H35 H 0.815327 0.524897 0.543031 0.135 Uiso 1 1 calc R U . . .
N36 N 0.8737(3) 0.8288(3) 0.3202(3) 0.0787(12) Uani 1 1 d . . . . .
N37 N 0.7812(3) 0.8206(3) 0.2866(3) 0.0846(13) Uani 1 1 d . . . . .
C38 C 0.7733(5) 0.8768(4) 0.2310(4) 0.0939(18) Uani 1 1 d . . . . .
H38 H 0.717599 0.885958 0.198046 0.113 Uiso 1 1 calc R U . . .
C39 C 0.8589(5) 0.9204(4) 0.2284(4) 0.0966(18) Uani 1 1 d . . . . .
H39 H 0.870912 0.962779 0.194432 0.116 Uiso 1 1 calc R U . . .
C40 C 0.9211(4) 0.8887(4) 0.2853(4) 0.0889(16) Uani 1 1 d . . . . .
H40 H 0.984746 0.905137 0.297976 0.107 Uiso 1 1 calc R U . . .
C41 C 1.1146(5) 0.7072(5) 0.5202(5) 0.110(2) Uani 1 1 d D . . . .
O42A O 1.1163(6) 0.6898(5) 0.5915(5) 0.122(2) Uiso 0.67 1 d D . P A 1
O42B O 1.1436(11) 0.6353(7) 0.5382(9) 0.117(4) Uiso 0.33 1 d D . P A 2
N43 N 1.1839(4) 0.7474(5) 0.4995(4) 0.131(2) Uani 1 1 d . . . . .
H43 H 1.172355 0.780051 0.460619 0.157 Uiso 1 1 calc R U . . .
C44 C 1.2820(4) 0.7441(5) 0.5348(5) 0.114(2) Uani 1 1 d . . . . .
H44A H 1.285088 0.707564 0.579445 0.137 Uiso 1 1 calc R U . . .
H44B H 1.301701 0.798369 0.553134 0.137 Uiso 1 1 calc R U . . .
C45 C 1.3500(5) 0.7143(5) 0.4785(6) 0.119(3) Uani 1 1 d . . . . .
O46 O 1.3262(5) 0.7028(6) 0.4113(5) 0.185(3) Uani 1 1 d . . . . .
O47 O 1.4388(4) 0.7053(4) 0.5065(5) 0.165(3) Uani 1 1 d . . . . .
H47 H 1.444178 0.718952 0.552449 0.198 Uiso 1 1 calc R U . . .
Cl4A Cl 0.2078(4) 0.9494(3) 0.3950(3) 0.0779(13) Uiso 0.34 1 d D U P B 1
O49A O 0.1827(14) 0.8748(10) 0.3565(10) 0.141(7) Uiso 0.34 1 d D U P B 1
O50A O 0.1309(15) 1.0098(14) 0.3896(17) 0.221(12) Uiso 0.34 1 d D U P B 1
O51A O 0.2948(10) 0.9803(10) 0.3706(10) 0.136(5) Uiso 0.34 1 d D U P B 1
O52A O 0.225(2) 0.9287(18) 0.4790(9) 0.253(14) Uiso 0.34 1 d D U P B 1
Cl4B Cl 0.1820(3) 0.9651(3) 0.4064(3) 0.0669(11) Uiso 0.33 1 d D U P C 2
O49B O 0.183(2) 0.9237(16) 0.3315(11) 0.217(15) Uiso 0.33 1 d D U P C 2
O50B O 0.1645(14) 1.0495(8) 0.3967(11) 0.144(6) Uiso 0.33 1 d D U P C 2
O51B O 0.1124(11) 0.9276(11) 0.4525(9) 0.130(5) Uiso 0.33 1 d D U P C 2
O52B O 0.2781(10) 0.9530(13) 0.4468(12) 0.150(7) Uiso 0.33 1 d D U P C 2
Cl4C Cl 0.1902(14) 0.9545(12) 0.4086(11) 0.295(10) Uiso 0.33 1 d D U P D 3
O49C O 0.1589(11) 0.9071(11) 0.3393(9) 0.096(4) Uiso 0.33 1 d D U P D 3
O50C O 0.1105(14) 0.9744(15) 0.4499(13) 0.177(9) Uiso 0.33 1 d D U P D 3
O51C O 0.2279(18) 1.0330(12) 0.3838(12) 0.186(9) Uiso 0.33 1 d D U P D 3
O52C O 0.2674(14) 0.9120(14) 0.4532(13) 0.158(8) Uiso 0.33 1 d D U P D 3
Cl5A Cl 0.0074(3) 0.5090(3) 0.2863(4) 0.0850(11) Uiso 0.34 1 d D U P E 1
O54A O 0.0613(12) 0.5103(11) 0.2234(9) 0.151(6) Uiso 0.34 1 d D U P E 1
O55A O -0.0716(11) 0.4545(10) 0.2835(12) 0.143(7) Uiso 0.34 1 d D U P E 1
O56A O -0.0336(16) 0.5970(9) 0.2876(14) 0.160(12) Uiso 0.34 1 d D U P E 1
O57A O 0.0592(14) 0.5116(14) 0.3664(9) 0.171(8) Uiso 0.34 1 d D U P E 1
Cl5B Cl -0.0133(3) 0.5170(3) 0.3197(4) 0.0685(11) Uiso 0.33 1 d D U P F 2
O54B O -0.1045(10) 0.5102(12) 0.3459(12) 0.148(6) Uiso 0.33 1 d D U P F 2
O55B O 0.0562(12) 0.4558(11) 0.3521(11) 0.135(7) Uiso 0.33 1 d D U P F 2
O56B O -0.0059(16) 0.5101(14) 0.2343(8) 0.176(8) Uiso 0.33 1 d D U P F 2
O57B O 0.0310(18) 0.5959(11) 0.3397(16) 0.242(14) Uiso 0.33 1 d D U P F 2
Cl5C Cl -0.0166(11) 0.5103(10) 0.3221(10) 0.221(8) Uiso 0.33 1 d D U P G 3
O54C O 0.0811(10) 0.4752(10) 0.3281(10) 0.115(5) Uiso 0.33 1 d D U P G 3
O55C O -0.0714(16) 0.4885(15) 0.3824(12) 0.212(11) Uiso 0.33 1 d D U P G 3
O56C O -0.0145(13) 0.5957(7) 0.3060(12) 0.097(5) Uiso 0.33 1 d D U P G 3
O57C O -0.0619(10) 0.4675(10) 0.2476(9) 0.110(5) Uiso 0.33 1 d D U P G 3
C58 C 0.2684(6) 0.5758(7) 0.2871(6) 0.153(3) Uani 1 1 d . . . . .
H58A H 0.253205 0.616938 0.324025 0.230 Uiso 1 1 calc R U . . .
H58B H 0.228181 0.528545 0.292274 0.230 Uiso 1 1 calc R U . . .
H58C H 0.257179 0.597535 0.235337 0.230 Uiso 1 1 calc R U . . .
C59 C 0.3685(5) 0.5526(5) 0.3016(5) 0.117(2) Uani 1 1 d . . . . .
N60 N 0.4451(6) 0.5363(5) 0.3124(5) 0.157(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.051(4) . ?
Fe1 N9 2.097(5) . ?
Fe1 N14 2.109(6) . ?
Fe1 N25 2.051(4) . ?
Fe1 N32 2.113(5) . ?
Fe1 N37 2.113(5) . ?
N2 C3 1.333(7) . ?
N2 C7 1.331(7) . ?
C3 C4 1.374(6) . ?
C3 N8 1.395(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(7) . ?
C5 C6 1.382(8) . ?
C5 C18 1.510(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(7) . ?
C7 N13 1.398(7) . ?
N8 N9 1.379(6) . ?
N8 C12 1.347(8) . ?
N9 C10 1.317(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.359(9) . ?
C12 H12 0.9300 . ?
N13 N14 1.366(6) . ?
N13 C17 1.350(8) . ?
N14 C15 1.308(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.355(11) . ?
C17 H17 0.9300 . ?
C18 O19 1.216(7) . ?
C18 N20 1.335(8) . ?
N20 H20 0.8600 . ?
N20 C21 1.444(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.496(10) . ?
C22 O23 1.200(7) . ?
C22 O24 1.293(8) . ?
O24 H24 0.8200 . ?
N25 C26 1.323(6) . ?
N25 C30 1.326(6) . ?
C26 C27 1.371(7) . ?
C26 N31 1.410(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(8) . ?
C28 C29 1.404(8) . ?
C28 C41 1.510(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(7) . ?
C30 N36 1.409(7) . ?
N31 N32 1.364(6) . ?
N31 C35 1.368(8) . ?
N32 C33 1.334(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.346(10) . ?
C35 H35 0.9300 . ?
N36 N37 1.368(5) . ?
N36 C40 1.347(7) . ?
N37 C38 1.322(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.351(8) . ?
C40 H40 0.9300 . ?
C41 O42A 1.259(7) . ?
C41 O42B 1.268(9) . ?
C41 N43 1.241(9) . ?
N43 H43 0.8600 . ?
N43 C44 1.443(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.494(11) . ?
C45 O46 1.191(10) . ?
C45 O47 1.291(9) . ?
O47 H47 0.8200 . ?
Cl4A O49A 1.412(13) . ?
Cl4A O50A 1.448(14) . ?
Cl4A O51A 1.407(12) . ?
Cl4A O52A 1.486(14) . ?
Cl4B O49B 1.457(14) . ?
Cl4B O50B 1.403(13) . ?
Cl4B O51B 1.440(12) . ?
Cl4B O52B 1.461(13) . ?
Cl4C O49C 1.456(16) . ?
Cl4C O50C 1.405(17) . ?
Cl4C O51C 1.458(16) . ?
Cl4C O52C 1.440(16) . ?
Cl5A O54A 1.370(13) . ?
Cl5A O55A 1.408(12) . ?
Cl5A O56A 1.543(13) . ?
Cl5A O57A 1.501(14) . ?
Cl5B O54B 1.385(13) . ?
Cl5B O55B 1.462(13) . ?
Cl5B O56B 1.489(14) . ?
Cl5B O57B 1.452(14) . ?
Cl5C O54C 1.467(15) . ?
Cl5C O55C 1.389(15) . ?
Cl5C O56C 1.419(15) . ?
Cl5C O57C 1.546(16) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C59 1.440(10) . ?
C59 N60 1.095(9) . ?

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 75.95(17) . . ?
N2 Fe1 N14 75.23(18) . . ?
N2 Fe1 N32 106.34(17) . . ?
N2 Fe1 N37 102.90(17) . . ?
N9 Fe1 N14 151.18(17) . . ?
N9 Fe1 N32 93.9(2) . . ?
N9 Fe1 N37 93.5(2) . . ?
N14 Fe1 N32 94.58(19) . . ?
N14 Fe1 N37 92.4(2) . . ?
N25 Fe1 N2 177.10(18) . . ?
N25 Fe1 N9 101.51(17) . . ?
N25 Fe1 N14 107.28(18) . . ?
N25 Fe1 N32 75.10(17) . . ?
N25 Fe1 N37 75.71(16) . . ?
N37 Fe1 N32 150.76(16) . . ?
C3 N2 Fe1 119.8(3) . . ?
C7 N2 Fe1 120.3(4) . . ?
C7 N2 C3 119.9(4) . . ?
N2 C3 C4 122.7(5) . . ?
N2 C3 N8 112.9(4) . . ?
C4 C3 N8 124.4(5) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(5) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 C18 123.3(5) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 C18 116.0(5) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.2(5) . . ?
C7 C6 H6 120.9 . . ?
N2 C7 C6 121.6(5) . . ?
N2 C7 N13 112.7(4) . . ?
C6 C7 N13 125.6(5) . . ?
N9 N8 C3 117.6(5) . . ?
C12 N8 C3 131.9(5) . . ?
C12 N8 N9 110.5(5) . . ?
N8 N9 Fe1 113.7(3) . . ?
C10 N9 Fe1 141.9(4) . . ?
C10 N9 N8 104.4(5) . . ?
N9 C10 H10 123.9 . . ?
N9 C10 C11 112.2(6) . . ?
C11 C10 H10 123.9 . . ?
C10 C11 H11 127.2 . . ?
C12 C11 C10 105.5(7) . . ?
C12 C11 H11 127.2 . . ?
N8 C12 C11 107.4(6) . . ?
N8 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
N14 N13 C7 117.3(5) . . ?
C17 N13 C7 130.8(6) . . ?
C17 N13 N14 111.8(6) . . ?
N13 N14 Fe1 114.3(4) . . ?
C15 N14 Fe1 141.3(6) . . ?
C15 N14 N13 104.4(6) . . ?
N14 C15 H15 124.1 . . ?
N14 C15 C16 111.8(7) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 127.1 . . ?
C17 C16 C15 105.8(8) . . ?
C17 C16 H16 127.1 . . ?
N13 C17 C16 106.3(8) . . ?
N13 C17 H17 126.9 . . ?
C16 C17 H17 126.9 . . ?
O19 C18 C5 120.4(6) . . ?
O19 C18 N20 122.1(5) . . ?
N20 C18 C5 117.6(5) . . ?
C18 N20 H20 119.9 . . ?
C18 N20 C21 120.2(6) . . ?
C21 N20 H20 119.9 . . ?
N20 C21 H21A 108.8 . . ?
N20 C21 H21B 108.8 . . ?
N20 C21 C22 113.9(6) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
O23 C22 C21 122.8(7) . . ?
O23 C22 O24 122.5(7) . . ?
O24 C22 C21 114.5(5) . . ?
C22 O24 H24 109.5 . . ?
C26 N25 Fe1 121.1(3) . . ?
C26 N25 C30 118.6(4) . . ?
C30 N25 Fe1 120.3(3) . . ?
N25 C26 C27 123.3(5) . . ?
N25 C26 N31 112.0(4) . . ?
C27 C26 N31 124.7(5) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 118.0(5) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 C41 119.0(5) . . ?
C29 C28 C41 121.2(5) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 C28 117.3(5) . . ?
C30 C29 H29 121.3 . . ?
N25 C30 C29 123.0(5) . . ?
N25 C30 N36 112.6(4) . . ?
C29 C30 N36 124.4(5) . . ?
N32 N31 C26 117.6(5) . . ?
N32 N31 C35 111.2(5) . . ?
C35 N31 C26 131.3(5) . . ?
N31 N32 Fe1 114.1(3) . . ?
C33 N32 Fe1 141.8(5) . . ?
C33 N32 N31 104.0(5) . . ?
N32 C33 H33 124.1 . . ?
N32 C33 C34 111.8(6) . . ?
C34 C33 H33 124.1 . . ?
C33 C34 H34 126.7 . . ?
C35 C34 C33 106.5(7) . . ?
C35 C34 H34 126.7 . . ?
N31 C35 H35 126.7 . . ?
C34 C35 N31 106.5(7) . . ?
C34 C35 H35 126.7 . . ?
N37 N36 C30 117.7(4) . . ?
C40 N36 C30 131.2(4) . . ?
C40 N36 N37 111.0(4) . . ?
N36 N37 Fe1 113.5(3) . . ?
C38 N37 Fe1 141.7(4) . . ?
C38 N37 N36 104.7(5) . . ?
N37 C38 H38 124.4 . . ?
N37 C38 C39 111.2(5) . . ?
C39 C38 H38 124.4 . . ?
C38 C39 H39 127.0 . . ?
C40 C39 C38 106.0(6) . . ?
C40 C39 H39 127.0 . . ?
N36 C40 C39 107.1(5) . . ?
N36 C40 H40 126.4 . . ?
C39 C40 H40 126.4 . . ?
O42A C41 C28 116.7(7) . . ?
O42B C41 C28 115.8(9) . . ?
N43 C41 C28 120.6(6) . . ?
N43 C41 O42A 116.9(7) . . ?
N43 C41 O42B 108.6(9) . . ?
C41 N43 H43 117.1 . . ?
C41 N43 C44 125.8(6) . . ?
C44 N43 H43 117.1 . . ?
N43 C44 H44A 109.4 . . ?
N43 C44 H44B 109.4 . . ?
N43 C44 C45 111.4(7) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
O46 C45 C44 123.2(8) . . ?
O46 C45 O47 121.3(9) . . ?
O47 C45 C44 115.5(8) . . ?
C45 O47 H47 109.5 . . ?
O49A Cl4A O50A 113.9(12) . . ?
O49A Cl4A O52A 105.9(12) . . ?
O50A Cl4A O52A 105.6(12) . . ?
O51A Cl4A O49A 110.5(10) . . ?
O51A Cl4A O50A 112.6(12) . . ?
O51A Cl4A O52A 107.8(11) . . ?
O49B Cl4B O52B 106.3(11) . . ?
O50B Cl4B O49B 111.2(12) . . ?
O50B Cl4B O51B 111.2(10) . . ?
O50B Cl4B O52B 109.3(10) . . ?
O51B Cl4B O49B 110.7(11) . . ?
O51B Cl4B O52B 107.9(10) . . ?
O49C Cl4C O51C 108.2(14) . . ?
O50C Cl4C O49C 110.3(14) . . ?
O50C Cl4C O51C 105.4(15) . . ?
O50C Cl4C O52C 114.9(15) . . ?
O52C Cl4C O49C 109.7(14) . . ?
O52C Cl4C O51C 107.9(14) . . ?
O54A Cl5A O55A 117.4(11) . . ?
O54A Cl5A O56A 103.0(10) . . ?
O54A Cl5A O57A 118.6(10) . . ?
O55A Cl5A O56A 107.4(10) . . ?
O55A Cl5A O57A 110.9(11) . . ?
O57A Cl5A O56A 96.1(10) . . ?
O54B Cl5B O55B 114.3(11) . . ?
O54B Cl5B O56B 117.4(11) . . ?
O54B Cl5B O57B 111.9(11) . . ?
O55B Cl5B O56B 103.0(10) . . ?
O57B Cl5B O55B 105.2(11) . . ?
O57B Cl5B O56B 103.7(12) . . ?
O54C Cl5C O57C 100.9(11) . . ?
O55C Cl5C O54C 114.2(14) . . ?
O55C Cl5C O56C 114.9(14) . . ?
O55C Cl5C O57C 107.4(14) . . ?
O56C Cl5C O54C 111.1(13) . . ?
O56C Cl5C O57C 107.1(13) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
N60 C59 C58 178.7(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N20 H20 O49A 0.86 2.21 2.971(17) 147.2 . yes
N20 H20 O49B 0.86 2.20 2.955(16) 147.0 . yes
N20 H20 O49C 0.86 2.30 3.019(14) 141.2 . yes
O24 H24 O56A 0.82 1.88 2.70(2) 172.7 . yes
O24 H24 O56C 0.82 1.88 2.668(16) 162.0 . yes
N43 H43 O49A 0.86 2.38 3.22(2) 165.8 1_655 yes
O47 H47 O23 0.82 1.85 2.656(10) 166.8 4_776 yes

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 177.2(4) . . . . ?
Fe1 N2 C3 N8 -1.7(6) . . . . ?
Fe1 N2 C7 C6 -177.6(4) . . . . ?
Fe1 N2 C7 N13 1.3(6) . . . . ?
Fe1 N9 C10 C11 -178.7(7) . . . . ?
Fe1 N14 C15 C16 179.4(6) . . . . ?
Fe1 N25 C26 C27 -179.1(4) . . . . ?
Fe1 N25 C26 N31 1.8(6) . . . . ?
Fe1 N25 C30 C29 178.8(5) . . . . ?
Fe1 N25 C30 N36 -1.4(6) . . . . ?
Fe1 N32 C33 C34 175.2(6) . . . . ?
Fe1 N37 C38 C39 177.2(5) . . . . ?
N2 C3 C4 C5 0.6(8) . . . . ?
N2 C3 N8 N9 0.1(7) . . . . ?
N2 C3 N8 C12 -176.1(7) . . . . ?
N2 C7 N13 N14 -3.7(7) . . . . ?
N2 C7 N13 C17 -178.8(6) . . . . ?
C3 N2 C7 C6 0.7(8) . . . . ?
C3 N2 C7 N13 179.6(5) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C5 C18 179.7(5) . . . . ?
C3 N8 N9 Fe1 1.4(6) . . . . ?
C3 N8 N9 C10 -177.8(6) . . . . ?
C3 N8 C12 C11 177.6(7) . . . . ?
C4 C3 N8 N9 -178.8(5) . . . . ?
C4 C3 N8 C12 5.1(11) . . . . ?
C4 C5 C6 C7 -0.7(8) . . . . ?
C4 C5 C18 O19 166.8(6) . . . . ?
C4 C5 C18 N20 -13.3(8) . . . . ?
C5 C6 C7 N2 0.2(8) . . . . ?
C5 C6 C7 N13 -178.6(5) . . . . ?
C5 C18 N20 C21 -173.1(5) . . . . ?
C6 C5 C18 O19 -13.8(8) . . . . ?
C6 C5 C18 N20 166.0(5) . . . . ?
C6 C7 N13 N14 175.2(5) . . . . ?
C6 C7 N13 C17 0.1(10) . . . . ?
C7 N2 C3 C4 -1.1(8) . . . . ?
C7 N2 C3 N8 180.0(5) . . . . ?
C7 N13 N14 Fe1 4.3(6) . . . . ?
C7 N13 N14 C15 -176.6(5) . . . . ?
C7 N13 C17 C16 175.5(6) . . . . ?
N8 C3 C4 C5 179.3(5) . . . . ?
N8 N9 C10 C11 0.2(9) . . . . ?
N9 N8 C12 C11 1.2(9) . . . . ?
N9 C10 C11 C12 0.5(11) . . . . ?
C10 C11 C12 N8 -1.1(11) . . . . ?
C12 N8 N9 Fe1 178.3(5) . . . . ?
C12 N8 N9 C10 -0.9(8) . . . . ?
N13 N14 C15 C16 0.7(8) . . . . ?
N14 N13 C17 C16 0.2(8) . . . . ?
N14 C15 C16 C17 -0.6(10) . . . . ?
C15 C16 C17 N13 0.2(9) . . . . ?
C17 N13 N14 Fe1 -179.7(4) . . . . ?
C17 N13 N14 C15 -0.6(7) . . . . ?
C18 C5 C6 C7 179.9(5) . . . . ?
C18 N20 C21 C22 89.8(8) . . . . ?
O19 C18 N20 C21 6.8(10) . . . . ?
N20 C21 C22 O23 -169.4(7) . . . . ?
N20 C21 C22 O24 14.7(10) . . . . ?
N25 C26 C27 C28 1.0(9) . . . . ?
N25 C26 N31 N32 -4.3(7) . . . . ?
N25 C26 N31 C35 176.9(6) . . . . ?
N25 C30 N36 N37 -2.5(7) . . . . ?
N25 C30 N36 C40 -178.4(6) . . . . ?
C26 N25 C30 C29 -0.3(9) . . . . ?
C26 N25 C30 N36 179.5(5) . . . . ?
C26 C27 C28 C29 -1.7(10) . . . . ?
C26 C27 C28 C41 179.0(6) . . . . ?
C26 N31 N32 Fe1 4.7(6) . . . . ?
C26 N31 N32 C33 -178.3(5) . . . . ?
C26 N31 C35 C34 178.0(6) . . . . ?
C27 C26 N31 N32 176.7(5) . . . . ?
C27 C26 N31 C35 -2.2(10) . . . . ?
C27 C28 C29 C30 1.4(10) . . . . ?
C27 C28 C41 O42A -37.7(11) . . . . ?
C27 C28 C41 O42B 35.7(13) . . . . ?
C27 C28 C41 N43 169.9(8) . . . . ?
C28 C29 C30 N25 -0.4(9) . . . . ?
C28 C29 C30 N36 179.8(6) . . . . ?
C28 C41 N43 C44 -176.7(7) . . . . ?
C29 C28 C41 O42A 143.0(8) . . . . ?
C29 C28 C41 O42B -143.6(10) . . . . ?
C29 C28 C41 N43 -9.4(12) . . . . ?
C29 C30 N36 N37 177.3(6) . . . . ?
C29 C30 N36 C40 1.4(10) . . . . ?
C30 N25 C26 C27 0.0(8) . . . . ?
C30 N25 C26 N31 -179.1(5) . . . . ?
C30 N36 N37 Fe1 5.0(6) . . . . ?
C30 N36 N37 C38 -177.1(5) . . . . ?
C30 N36 C40 C39 176.5(6) . . . . ?
N31 C26 C27 C28 180.0(6) . . . . ?
N31 N32 C33 C34 -0.5(8) . . . . ?
N32 N31 C35 C34 -0.9(8) . . . . ?
N32 C33 C34 C35 -0.1(10) . . . . ?
C33 C34 C35 N31 0.6(9) . . . . ?
C35 N31 N32 Fe1 -176.2(4) . . . . ?
C35 N31 N32 C33 0.8(7) . . . . ?
N36 N37 C38 C39 0.3(7) . . . . ?
N37 N36 C40 C39 0.4(7) . . . . ?
N37 C38 C39 C40 -0.1(8) . . . . ?
C38 C39 C40 N36 -0.2(7) . . . . ?
C40 N36 N37 Fe1 -178.3(4) . . . . ?
C40 N36 N37 C38 -0.4(7) . . . . ?
C41 C28 C29 C30 -179.3(6) . . . . ?
C41 N43 C44 C45 117.9(10) . . . . ?
O42A C41 N43 C44 31.0(14) . . . . ?
O42B C41 N43 C44 -39.6(14) . . . . ?
N43 C44 C45 O46 6.7(13) . . . . ?
N43 C44 C45 O47 -176.5(7) . . . . ?

_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_conea-fe
_database_code_depnum_ccdc_archive 'CCDC 2074282'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
'Bis[(2,6-di{pyrazol-1-yl}pyridine-4-carbonyl)amino]propionic acid iron(II) diperchlorate bis-acetonitrile solvate'
_chemical_formula_moiety         'C30 H28 Fe N12 O6, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H34 Cl2 Fe N14 O14'
_chemical_formula_weight         989.50
_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'
Cl Cl 0.3639 0.7018 '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'

_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                   13.6232(3)
_cell_length_b                   17.8150(3)
_cell_length_c                   26.3257(4)
_cell_angle_alpha                78.877(2)
_cell_angle_beta                 83.742(2)
_cell_angle_gamma                78.844(2)
_cell_volume                     6133.6(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    23498
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.19
_cell_measurement_theta_min      3.80
_exptl_absorpt_coefficient_mu    4.914
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52042
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.555
_diffrn_reflns_theta_min         3.432
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.934
_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                   'micro-focus 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                20222
_reflns_number_total             23091
_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 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1814
_refine_ls_number_reflns         23091
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.037
_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)+(0.0665P)²+11.6813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          
;
 The asymmetric unit contains three formula units of the compound, that is
 three complex dications, six perchlorate anions and six acetonitrile 
 molecules. Two of the anions are disordered over two orientations, whose
 occupancy ratios both refined to 0.67:0.33 +/- 0.02. These were treated
 with the refined restraints Cl---O = 1.43(2) and O...O = 2.34(2) Å.

 Significant residual Fourier peaks in the region of the carboxamido 
 substituents in complex molecule B indicated the presence of disorder in
 those side-chains. This was modelled over two sites, using the fixed
 restraints C---C = 1.51(2), C(O)---N = 1.30(2), CH₂---N = 1.46(2), 
 C=O = 1.22(2), C---O = 1.28(2), O...O = 2.20(2) and N...O = 2.26(2) Å. 
 Antibumping restraints involving O43D were also required to ensure a
 sensible geometry. The two disorder sites of side-chain C42B-O49B share
 two common, wholly occupied C atoms C46B and C47B.  This side-chain 
 disorder reflects the presence of two different hydrogen-bond acceptors 
 in the vicinity of the carboxide groups in each side-chain.

 All wholly occupied non-H atoms, the major Cl atom from each disordered
 anion, and the major ligand disorder orientations were refined 
 anisotropically. An exception is C42B, which was left isotropic after Uiso
 for its counterpart C42D became unacceptably large when C42B was refined
 anisotropically. 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 0.9 Å from Fe1B.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5B-C18B
 1.51 with sigma of 0.02
 C21B-C22B
 1.51 with sigma of 0.02
 C22B-C23B
 1.51 with sigma of 0.02
 C18B-O19B
 1.22 with sigma of 0.02
 C23B-O24B
 1.22 with sigma of 0.02
 C23B-O25B
 1.28 with sigma of 0.02
 C18B-N20B
 1.3 with sigma of 0.02
 N20B-C21B
 1.46 with sigma of 0.02
 O24B-O25B
 2.2 with sigma of 0.02
 O19B-N20B
 2.26 with sigma of 0.02
 C5B-C18D
 1.51 with sigma of 0.02
 C21D-C22D
 1.51 with sigma of 0.02
 C22D-C23D
 1.51 with sigma of 0.02
 C18D-O19D
 1.22 with sigma of 0.02
 C23D-O24D
 1.22 with sigma of 0.02
 C23D-O25D
 1.28 with sigma of 0.02
 C18D-N20D
 1.3 with sigma of 0.02
 N20D-C21D
 1.46 with sigma of 0.02
 O24D-O25D
 2.2 with sigma of 0.02
 O19D-N20D
 2.26 with sigma of 0.02
 C29B-C42B
 1.51 with sigma of 0.02
 C45B-C46B
 1.51 with sigma of 0.02
 C42B-O43B
 1.22 with sigma of 0.02
 C47B-O48B
 1.22 with sigma of 0.02
 C47B-O49B
 1.28 with sigma of 0.02
 C42B-N44B
 1.3 with sigma of 0.02
 N44B-C45B
 1.46 with sigma of 0.02
 O48B-O49B
 2.2 with sigma of 0.02
 O43B-N44B
 2.26 with sigma of 0.02
 C29B-C42D
 1.51 with sigma of 0.02
 C45D-C46B
 1.51 with sigma of 0.02
 C42D-O43D
 1.22 with sigma of 0.02
 C47B-O48D
 1.22 with sigma of 0.02
 C47B-O49D
 1.28 with sigma of 0.02
 C42D-N44D
 1.3 with sigma of 0.02
 N44D-C45D
 1.46 with sigma of 0.02
 O48D-O49D
 2.2 with sigma of 0.02
 O43D-N44D
 2.26 with sigma of 0.02
 Cl5A-O56A
 1.43598 with sigma of 0.02
 Cl5A-O57A
 1.43598 with sigma of 0.02
 Cl5A-O58A
 1.43598 with sigma of 0.02
 Cl5A-O59A
 1.43598 with sigma of 0.02
 Cl5B-O56B
 1.43598 with sigma of 0.02
 Cl5B-O57B
 1.43598 with sigma of 0.02
 Cl5B-O58B
 1.43598 with sigma of 0.02
 Cl5B-O59B
 1.43598 with sigma of 0.02
 O56A-O57A
 2.344955 with sigma of 0.02
 O56A-O58A
 2.344955 with sigma of 0.02
 O56A-O59A
 2.344955 with sigma of 0.02
 O57A-O58A
 2.344955 with sigma of 0.02
 O57A-O59A
 2.344955 with sigma of 0.02
 O58A-O59A
 2.344955 with sigma of 0.02
 O56B-O57B
 2.344955 with sigma of 0.02
 O56B-O58B
 2.344955 with sigma of 0.02
 O56B-O59B
 2.344955 with sigma of 0.02
 O57B-O58B
 2.344955 with sigma of 0.02
 O57B-O59B
 2.344955 with sigma of 0.02
 O58B-O59B
 2.344955 with sigma of 0.02
 Cl7A-O76A
 1.43598 with sigma of 0.02
 Cl7A-O77A
 1.43598 with sigma of 0.02
 Cl7A-O78A
 1.43598 with sigma of 0.02
 Cl7A-O79A
 1.43598 with sigma of 0.02
 Cl7B-O76B
 1.43598 with sigma of 0.02
 Cl7B-O77B
 1.43598 with sigma of 0.02
 Cl7B-O78B
 1.43598 with sigma of 0.02
 Cl7B-O79B
 1.43598 with sigma of 0.02
 O76A-O77A
 2.344955 with sigma of 0.02
 O76A-O78A
 2.344955 with sigma of 0.02
 O76A-O79A
 2.344955 with sigma of 0.02
 O77A-O78A
 2.344955 with sigma of 0.02
 O77A-O79A
 2.344955 with sigma of 0.02
 O78A-O79A
 2.344955 with sigma of 0.02
 O76B-O77B
 2.344955 with sigma of 0.02
 O76B-O78B
 2.344955 with sigma of 0.02
 O76B-O79B
 2.344955 with sigma of 0.02
 O77B-O78B
 2.344955 with sigma of 0.02
 O77B-O79B
 2.344955 with sigma of 0.02
 O78B-O79B
 2.344955 with sigma of 0.02
 O43D-O72
 -3 with sigma of 0.005
 O43D-N82_$10
 -3 with sigma of 0.005
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=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(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: C18B(0.7) O19B(0.7) N20B(0.7) H20B(0.7) C21B(0.7) H21A(0.7)
 H21B(0.7) C22B(0.7) H22A(0.7) H22B(0.7) C23B(0.7) O24B(0.7) O25B(0.7)
 H25B(0.7) C18D(0.3) O19D(0.3) N20D(0.3) H20D(0.3) C21D(0.3) H21C(0.3)
 H21D(0.3) C22D(0.3) H22C(0.3) H22D(0.3) C23D(0.3) O24D(0.3) O25D(0.3)
 H25D(0.3) C42B(0.84) O43B(0.84) N44B(0.84) H44B(0.84) C45B(0.84) H45A(0.84)
 H45B(0.84) H46A(0.84) H46B(0.84) H46C(0.16) H46D(0.16) C42D(0.16) O43D(0.16)
 N44D(0.16) H44D(0.16) C45D(0.16) H45C(0.16) H45D(0.16) O48B(0.84) O49B(0.84)
 H49B(0.84) O48D(0.16) O49D(0.16) H49D(0.16) Cl5A(0.67) O56A(0.67) O57A(0.67)
 O58A(0.67) O59A(0.67) Cl5B(0.33) O56B(0.33) O57B(0.33) O58B(0.33) O59B(0.33)
 Cl7A(0.67) O76A(0.67) O77A(0.67) O78A(0.67) O79A(0.67) Cl7B(0.33) O76B(0.33)
 O77B(0.33) O78B(0.33) O79B(0.33)
4.a Secondary CH2 refined with riding coordinates:
 C21A(H21E,H21F), C22A(H22E,H22F), C45A(H45E,H45F), C46A(H46E,H46F), C21B(H21A,
 H21B), C22B(H22A,H22B), C21D(H21C,H21D), C22D(H22C,H22D), C45B(H45A,H45B),
 C46B(H46A,H46B), C46B(H46C,H46D), C45D(H45C,H45D), C21C(H21G,H21H), C22C(H22G,
 H22H), C45C(H45G,H45H), C46C(H46G,H46H)
4.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A), C15A(H15A),
 C16A(H16A), C17A(H17A), N20A(H20A), C28A(H28A), C30A(H30A), C34A(H34A),
 C35A(H35A), C36A(H36A), C39A(H39A), C40A(H40A), C41A(H41A), N44A(H44A),
 C4B(H4B), C6B(H6B), C10B(H10B), C11B(H11B), C12B(H12B), C15B(H15B), C16B(H16B),
  C17B(H17B), N20B(H20B), N20D(H20D), C28B(H28B), C30B(H30B), C34B(H34B),
 C35B(H35B), C36B(H36B), C39B(H39B), C40B(H40B), C41B(H41B), N44B(H44B),
 N44D(H44D), C4C(H4C), C6C(H6C), C10C(H10C), C11C(H11C), C12C(H12C), C15C(H15C),
  C16C(H16C), C17C(H17C), N20C(H20C), C28C(H28C), C30C(H30C), C34C(H34C),
 C35C(H35C), C36C(H36C), C39C(H39C), C40C(H40C), C41C(H41C), N44C(H44C)
4.c Tetrahedral OH refined with riding coordinates:
 O25A(H25A), O49A(H49A), O25B(H25B), O25D(H25D), O49B(H49B), O49D(H49D),
 O25C(H25C), O49C(H49C)
4.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C83(H83A,H83B,H83C), C86(H86A,H86B,H86C), C89(H89A,H89B,
 H89C), C92(H92A,H92B,H92C), C95(H95A,H95B,H95C)
;
_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 0.11282(3) 0.89288(3) 0.37390(2) 0.02025(10) Uani 1 1 d . . . . .
N2A N -0.00220(18) 0.85435(15) 0.40602(10) 0.0224(5) Uani 1 1 d . . . . .
C3A C -0.0318(2) 0.86038(17) 0.45566(12) 0.0227(6) Uani 1 1 d . . . . .
C4A C -0.1152(2) 0.83395(18) 0.48098(12) 0.0255(6) Uani 1 1 d . . . . .
H4A H -0.134963 0.838851 0.516100 0.031 Uiso 1 1 calc R U . . .
C5A C -0.1699(2) 0.79949(18) 0.45287(12) 0.0256(6) Uani 1 1 d . . . . .
C6A C -0.1403(2) 0.79218(18) 0.40137(13) 0.0261(6) Uani 1 1 d . . . . .
H6A H -0.177473 0.769136 0.382006 0.031 Uiso 1 1 calc R U . . .
C7A C -0.0544(2) 0.82002(18) 0.37987(12) 0.0239(6) Uani 1 1 d . . . . .
N8A N 0.03386(18) 0.89590(15) 0.47665(10) 0.0232(5) Uani 1 1 d . . . . .
N9A N 0.11297(18) 0.91825(15) 0.44379(10) 0.0233(5) Uani 1 1 d . . . . .
C10A C 0.1668(2) 0.94501(19) 0.47317(13) 0.0281(7) Uani 1 1 d . . . . .
H10A H 0.226619 0.964832 0.461058 0.034 Uiso 1 1 calc R U . . .
C11A C 0.1239(2) 0.94025(19) 0.52439(13) 0.0288(7) Uani 1 1 d . . . . .
H11A H 0.148217 0.955789 0.552520 0.035 Uiso 1 1 calc R U . . .
C12A C 0.0398(2) 0.90854(18) 0.52533(13) 0.0271(6) Uani 1 1 d . . . . .
H12A H -0.005876 0.897473 0.554559 0.032 Uiso 1 1 calc R U . . .
N13A N -0.00793(19) 0.81612(16) 0.32978(10) 0.0257(5) Uani 1 1 d . . . . .
N14A N 0.07513(18) 0.85142(15) 0.31631(10) 0.0248(5) Uani 1 1 d . . . . .
C15A C 0.1080(2) 0.83714(19) 0.26934(12) 0.0284(7) Uani 1 1 d . . . . .
H15A H 0.164214 0.855162 0.249653 0.034 Uiso 1 1 calc R U . . .
C16A C 0.0488(3) 0.7919(2) 0.25249(14) 0.0324(7) Uani 1 1 d . . . . .
H16A H 0.057427 0.773737 0.220363 0.039 Uiso 1 1 calc R U . . .
C17A C -0.0238(2) 0.7791(2) 0.29162(13) 0.0303(7) Uani 1 1 d . . . . .
H17A H -0.075540 0.749997 0.292087 0.036 Uiso 1 1 calc R U . . .
C18A C -0.2586(2) 0.76815(18) 0.48218(13) 0.0279(7) Uani 1 1 d . . . . .
O19A O -0.26346(18) 0.75222(15) 0.53010(9) 0.0368(6) Uani 1 1 d . . . . .
N20A N -0.3285(2) 0.75701(17) 0.45394(11) 0.0308(6) Uani 1 1 d . . . . .
H20A H -0.321077 0.769312 0.419895 0.037 Uiso 1 1 calc R U . . .
C21A C -0.4167(2) 0.7251(2) 0.47774(14) 0.0310(7) Uani 1 1 d . . . . .
H21E H -0.399839 0.690123 0.510862 0.037 Uiso 1 1 calc R U . . .
H21F H -0.436446 0.693967 0.454501 0.037 Uiso 1 1 calc R U . . .
C22A C -0.5045(2) 0.7888(2) 0.48816(14) 0.0320(7) Uani 1 1 d . . . . .
H22E H -0.486410 0.817853 0.513209 0.038 Uiso 1 1 calc R U . . .
H22F H -0.518752 0.825715 0.455448 0.038 Uiso 1 1 calc R U . . .
C23A C -0.5968(2) 0.7556(2) 0.50957(14) 0.0301(7) Uani 1 1 d . . . . .
O24A O -0.59319(17) 0.68811(15) 0.53170(11) 0.0402(6) Uani 1 1 d . . . . .
O25A O -0.67980(18) 0.80503(15) 0.50215(12) 0.0463(7) Uani 1 1 d . . . . .
H25A H -0.728719 0.783434 0.514895 0.056 Uiso 1 1 calc R U . . .
N26A N 0.22859(17) 0.93195(14) 0.34279(9) 0.0205(5) Uani 1 1 d . . . . .
C27A C 0.2207(2) 1.00480(17) 0.31664(11) 0.0217(6) Uani 1 1 d . . . . .
C28A C 0.3018(2) 1.03546(18) 0.29171(12) 0.0235(6) Uani 1 1 d . . . . .
H28A H 0.294252 1.086411 0.271736 0.028 Uiso 1 1 calc R U . . .
C29A C 0.3959(2) 0.98794(18) 0.29718(11) 0.0227(6) Uani 1 1 d . . . . .
C30A C 0.4064(2) 0.91275(18) 0.32593(12) 0.0236(6) Uani 1 1 d . . . . .
H30A H 0.470435 0.881127 0.330959 0.028 Uiso 1 1 calc R U . . .
C31A C 0.3190(2) 0.88655(17) 0.34672(11) 0.0217(6) Uani 1 1 d . . . . .
N32A N 0.12028(18) 1.04278(15) 0.31840(10) 0.0235(5) Uani 1 1 d . . . . .
N33A N 0.05036(18) 0.99997(15) 0.34413(10) 0.0245(5) Uani 1 1 d . . . . .
C34A C -0.0368(2) 1.0475(2) 0.34056(13) 0.0291(7) Uani 1 1 d . . . . .
H34A H -0.099487 1.033576 0.354283 0.035 Uiso 1 1 calc R U . . .
C35A C -0.0239(2) 1.1220(2) 0.31351(14) 0.0334(7) Uani 1 1 d . . . . .
H35A H -0.074662 1.166469 0.305977 0.040 Uiso 1 1 calc R U . . .
C36A C 0.0768(2) 1.11663(19) 0.30045(13) 0.0298(7) Uani 1 1 d . . . . .
H36A H 0.109979 1.157194 0.282182 0.036 Uiso 1 1 calc R U . . .
N37A N 0.31032(18) 0.81170(15) 0.37331(10) 0.0238(5) Uani 1 1 d . . . . .
N38A N 0.21482(18) 0.79898(15) 0.39079(10) 0.0235(5) Uani 1 1 d . . . . .
C39A C 0.2247(2) 0.72439(18) 0.41127(13) 0.0291(7) Uani 1 1 d . . . . .
H39A H 0.170993 0.698570 0.426489 0.035 Uiso 1 1 calc R U . . .
C40A C 0.3259(3) 0.6887(2) 0.40731(15) 0.0364(8) Uani 1 1 d . . . . .
H40A H 0.352564 0.635680 0.419318 0.044 Uiso 1 1 calc R U . . .
C41A C 0.3783(2) 0.74487(19) 0.38297(14) 0.0315(7) Uani 1 1 d . . . . .
H41A H 0.448656 0.738598 0.374399 0.038 Uiso 1 1 calc R U . . .
C42A C 0.4848(2) 1.01905(18) 0.26754(12) 0.0240(6) Uani 1 1 d . . . . .
O43A O 0.48085(17) 1.04798(15) 0.22127(9) 0.0340(5) Uani 1 1 d . . . . .
N44A N 0.56380(19) 1.01423(16) 0.29446(11) 0.0292(6) Uani 1 1 d . . . . .
H44A H 0.562090 0.991974 0.327354 0.035 Uiso 1 1 calc R U . . .
C45A C 0.6530(2) 1.0449(2) 0.27077(14) 0.0321(7) Uani 1 1 d . . . . .
H45E H 0.678379 1.070126 0.295809 0.039 Uiso 1 1 calc R U . . .
H45F H 0.634908 1.084924 0.239930 0.039 Uiso 1 1 calc R U . . .
C46A C 0.7336(3) 0.9826(2) 0.2549(2) 0.0587(13) Uani 1 1 d . . . . .
H46E H 0.708399 0.958025 0.229434 0.070 Uiso 1 1 calc R U . . .
H46F H 0.750636 0.942163 0.285643 0.070 Uiso 1 1 calc R U . . .
C47A C 0.8270(3) 1.0134(2) 0.23112(17) 0.0411(9) Uani 1 1 d . . . . .
O48A O 0.82609(19) 1.07896(18) 0.20987(15) 0.0668(11) Uani 1 1 d . . . . .
O49A O 0.9087(2) 0.96227(18) 0.23690(17) 0.0758(12) Uani 1 1 d . . . . .
H49A H 0.957989 0.982571 0.222975 0.091 Uiso 1 1 calc R U . . .
Fe1B Fe 0.54332(4) 0.47335(3) 0.29841(2) 0.02709(11) Uani 1 1 d . . . . .
N2B N 0.66890(19) 0.50729(15) 0.27412(11) 0.0267(6) Uani 1 1 d . . . . .
C3B C 0.7033(2) 0.50938(19) 0.22462(13) 0.0284(7) Uani 1 1 d . . . . .
C4B C 0.7894(2) 0.5377(2) 0.20419(14) 0.0326(7) Uani 1 1 d . . . . .
H4B H 0.811113 0.540703 0.168425 0.039 Uiso 1 1 calc R U . . .
C5B C 0.8429(2) 0.5616(2) 0.23841(15) 0.0337(8) Uani 1 1 d D . . . .
C6B C 0.8090(2) 0.5587(2) 0.29073(14) 0.0331(7) Uani 1 1 d . . . . .
H6B H 0.845556 0.574217 0.314462 0.040 Uiso 1 1 calc R U . . .
C7B C 0.7197(2) 0.53240(19) 0.30618(13) 0.0286(7) Uani 1 1 d . . . . .
N8B N 0.64146(19) 0.47961(17) 0.19717(11) 0.0305(6) Uani 1 1 d . . . . .
N9B N 0.55697(19) 0.45645(16) 0.22474(12) 0.0309(6) Uani 1 1 d . . . . .
C10B C 0.5125(3) 0.4305(2) 0.19137(16) 0.0378(8) Uani 1 1 d . . . . .
H10B H 0.451885 0.410342 0.199234 0.045 Uiso 1 1 calc R U . . .
C11B C 0.5666(3) 0.4364(2) 0.14265(17) 0.0435(9) Uani 1 1 d . . . . .
H11B H 0.549832 0.421562 0.112333 0.052 Uiso 1 1 calc R U . . .
C12B C 0.6486(3) 0.4680(2) 0.14774(15) 0.0368(8) Uani 1 1 d . . . . .
H12B H 0.700046 0.479321 0.121601 0.044 Uiso 1 1 calc R U . . .
N13B N 0.6695(2) 0.52879(17) 0.35568(11) 0.0306(6) Uani 1 1 d . . . . .
N14B N 0.58006(19) 0.50188(16) 0.36246(11) 0.0276(6) Uani 1 1 d . . . . .
C15B C 0.5458(3) 0.5065(2) 0.41105(14) 0.0333(7) Uani 1 1 d . . . . .
H15B H 0.484910 0.491464 0.427019 0.040 Uiso 1 1 calc R U . . .
C16B C 0.6125(3) 0.5367(2) 0.43577(15) 0.0403(8) Uani 1 1 d . . . . .
H16B H 0.605419 0.545739 0.470506 0.048 Uiso 1 1 calc R U . . .
C17B C 0.6893(3) 0.5504(2) 0.39932(15) 0.0398(8) Uani 1 1 d . . . . .
H17B H 0.746155 0.571261 0.403859 0.048 Uiso 1 1 calc R U . . .
C18B C 0.9353(4) 0.5974(4) 0.2173(3) 0.0276(12) Uani 0.7 1 d D . P A 1
O19B O 0.9614(3) 0.6437(2) 0.24019(15) 0.0402(9) Uani 0.7 1 d D . P A 1
N20B N 0.9883(3) 0.5699(3) 0.17714(17) 0.0272(9) Uani 0.7 1 d D . P A 1
H20B H 0.968941 0.533212 0.164587 0.033 Uiso 0.7 1 calc R U P B 1
C21B C 1.0782(3) 0.5999(4) 0.1539(2) 0.0268(10) Uani 0.7 1 d D . P A 1
H21A H 1.065932 0.657007 0.151685 0.032 Uiso 0.7 1 calc R U P C 1
H21B H 1.092886 0.588748 0.118141 0.032 Uiso 0.7 1 calc R U P D 1
C22B C 1.1689(4) 0.5636(3) 0.1854(3) 0.0336(13) Uani 0.7 1 d D . P A 1
H22A H 1.153939 0.574535 0.221182 0.040 Uiso 0.7 1 calc R U P E 1
H22B H 1.181187 0.506516 0.187469 0.040 Uiso 0.7 1 calc R U P F 1
C23B C 1.2614(4) 0.5944(4) 0.1619(4) 0.0246(14) Uani 0.7 1 d D . P A 1
O24B O 1.2604(7) 0.6450(6) 0.1227(4) 0.062(3) Uani 0.7 1 d D . P A 1
O25B O 1.3391(3) 0.5653(3) 0.18674(17) 0.0373(9) Uani 0.7 1 d D . P A 1
H25B H 1.388083 0.585244 0.171860 0.045 Uiso 0.7 1 calc R U P G 1
C18D C 0.9500(9) 0.5773(9) 0.2299(5) 0.028(4) Uiso 0.3 1 d D . P A 2
O19D O 1.0106(10) 0.5656(8) 0.2645(5) 0.081(4) Uiso 0.3 1 d D . P A 2
N20D N 0.9745(10) 0.6000(8) 0.1803(5) 0.040(4) Uiso 0.3 1 d D . P A 2
H20D H 0.933668 0.600081 0.156528 0.048 Uiso 0.3 1 calc R U P H 2
C21D C 1.0700(10) 0.6246(9) 0.1659(7) 0.042(5) Uiso 0.3 1 d D . P A 2
H21C H 1.079634 0.658674 0.189883 0.050 Uiso 0.3 1 calc R U P I 2
H21D H 1.068289 0.656065 0.130524 0.050 Uiso 0.3 1 calc R U P J 2
C22D C 1.1582(10) 0.5600(8) 0.1667(6) 0.034(4) Uiso 0.3 1 d D . P A 2
H22C H 1.149395 0.525121 0.143111 0.041 Uiso 0.3 1 calc R U P K 2
H22D H 1.162503 0.529200 0.202237 0.041 Uiso 0.3 1 calc R U P L 2
C23D C 1.2546(14) 0.5920(14) 0.1498(10) 0.049(10) Uiso 0.3 1 d D . P A 2
O24D O 1.2565(19) 0.6531(11) 0.1195(8) 0.044(6) Uiso 0.3 1 d D . P A 2
O25D O 1.3336(10) 0.5494(7) 0.1690(5) 0.052(4) Uiso 0.3 1 d D . P A 2
H25D H 1.383808 0.570073 0.157248 0.062 Uiso 0.3 1 calc R U P M 2
N26B N 0.4175(2) 0.44210(17) 0.32120(11) 0.0320(6) Uani 1 1 d . . . . .
C27B C 0.4122(3) 0.3677(2) 0.34089(13) 0.0319(7) Uani 1 1 d . . . . .
C28B C 0.3232(3) 0.3413(2) 0.35478(13) 0.0339(7) Uani 1 1 d . . . . .
H28B H 0.321640 0.288695 0.370249 0.041 Uiso 1 1 calc R U . . .
C29B C 0.2346(3) 0.3954(2) 0.34511(13) 0.0352(8) Uani 1 1 d D . . . .
C30B C 0.2395(3) 0.4730(2) 0.32484(14) 0.0382(8) Uani 1 1 d . . . . .
H30B H 0.180233 0.510427 0.318275 0.046 Uiso 1 1 calc R U . . .
C31B C 0.3321(3) 0.4935(2) 0.31474(14) 0.0369(8) Uani 1 1 d . . . . .
N32B N 0.5095(2) 0.32324(17) 0.34361(11) 0.0327(6) Uani 1 1 d . . . . .
N33B N 0.5881(2) 0.36097(17) 0.32514(11) 0.0327(6) Uani 1 1 d . . . . .
C34B C 0.6703(3) 0.3074(2) 0.33176(14) 0.0373(8) Uani 1 1 d . . . . .
H34B H 0.736781 0.316742 0.322347 0.045 Uiso 1 1 calc R U . . .
C35B C 0.6456(3) 0.2354(2) 0.35444(16) 0.0434(9) Uani 1 1 d . . . . .
H35B H 0.690806 0.187933 0.363247 0.052 Uiso 1 1 calc R U . . .
C36B C 0.5436(3) 0.2469(2) 0.36145(15) 0.0400(8) Uani 1 1 d . . . . .
H36B H 0.503808 0.208681 0.376071 0.048 Uiso 1 1 calc R U . . .
N37B N 0.3528(2) 0.56869(18) 0.29607(13) 0.0430(8) Uani 1 1 d . . . . .
N38B N 0.4510(2) 0.57514(18) 0.28308(12) 0.0398(7) Uani 1 1 d . . . . .
C39B C 0.4510(3) 0.6500(2) 0.26529(17) 0.0488(10) Uani 1 1 d . . . . .
H39B H 0.509419 0.671870 0.253252 0.059 Uiso 1 1 calc R U . . .
C40B C 0.3532(4) 0.6924(3) 0.26669(19) 0.0578(12) Uani 1 1 d . . . . .
H40B H 0.333125 0.746793 0.256104 0.069 Uiso 1 1 calc R U . . .
C41B C 0.2922(3) 0.6392(2) 0.28648(17) 0.0520(11) Uani 1 1 d . . . . .
H41B H 0.221187 0.649605 0.292360 0.062 Uiso 1 1 calc R U . . .
C42B C 0.1331(3) 0.3756(3) 0.3516(2) 0.0338(11) Uiso 0.84 1 d D . P N 1
O43B O 0.0725(2) 0.40739(18) 0.32007(12) 0.0389(7) Uani 0.84 1 d D . P N 1
N44B N 0.1157(2) 0.3216(2) 0.39279(14) 0.0316(7) Uani 0.84 1 d D . P N 1
H44B H 0.162579 0.301331 0.414489 0.038 Uiso 0.84 1 calc R U P O 1
C45B C 0.0182(3) 0.2964(2) 0.40155(17) 0.0323(9) Uani 0.84 1 d D . P N 1
H45A H 0.024838 0.245486 0.425142 0.039 Uiso 0.84 1 calc R U P P 1
H45B H -0.002323 0.289302 0.368086 0.039 Uiso 0.84 1 calc R U P Q 1
C46B C -0.0643(3) 0.3547(2) 0.4252(2) 0.0502(11) Uani 1 1 d D . . . .
H46A H -0.039767 0.368032 0.455767 0.060 Uiso 0.84 1 calc R U P R 1
H46B H -0.078576 0.403071 0.399337 0.060 Uiso 0.84 1 calc R U P S 1
H46C H -0.066197 0.401817 0.440252 0.060 Uiso 0.16 1 calc R U P T 2
H46D H -0.005990 0.315551 0.437612 0.060 Uiso 0.16 1 calc R U P U 2
C42D C 0.1327(12) 0.3542(11) 0.3583(11) 0.030(6) Uiso 0.16 1 d D . P N 2
O43D O 0.1093(12) 0.2877(4) 0.3656(5) 0.070(6) Uiso 0.16 1 d D . P N 2
N44D N 0.0377(11) 0.4022(8) 0.3619(7) 0.036(4) Uiso 0.16 1 d D . P N 2
H44D H 0.035192 0.452685 0.358291 0.043 Uiso 0.16 1 calc R U P V 2
C45D C -0.0560(16) 0.3730(15) 0.3711(7) 0.045(6) Uiso 0.16 1 d D . P N 2
H45C H -0.112731 0.413157 0.357765 0.054 Uiso 0.16 1 calc R U P W 2
H45D H -0.052167 0.326405 0.355111 0.054 Uiso 0.16 1 calc R U P X 2
C47B C -0.1595(3) 0.3230(2) 0.44135(17) 0.0410(9) Uani 1 1 d D . . . .
O48B O -0.1588(2) 0.2569(2) 0.4651(2) 0.0719(14) Uani 0.84 1 d D . P Y 1
O49B O -0.2417(2) 0.3708(2) 0.43015(17) 0.0612(11) Uani 0.84 1 d D . P Y 1
H49B H -0.290372 0.346991 0.437310 0.073 Uiso 0.84 1 calc R U P Z 1
O48D O -0.160910 0.254540 0.448910 0.051 Uiso 0.16 1 d D . P Y 2
O49D O -0.240000 0.375670 0.443300 0.047 Uiso 0.16 1 d D . P Y 2
H49D H -0.290134 0.353962 0.452680 0.056 Uiso 0.16 1 calc R U P A 2
Fe1C Fe 0.78856(3) 0.21306(3) 0.03836(2) 0.02058(10) Uani 1 1 d . . . . .
N2C N 0.66257(17) 0.18086(14) 0.05815(10) 0.0215(5) Uani 1 1 d . . . . .
C3C C 0.6155(2) 0.18859(17) 0.10493(11) 0.0213(6) Uani 1 1 d . . . . .
C4C C 0.5213(2) 0.17037(17) 0.11990(12) 0.0231(6) Uani 1 1 d . . . . .
H4C H 0.490027 0.174221 0.153588 0.028 Uiso 1 1 calc R U . . .
C5C C 0.4742(2) 0.14587(17) 0.08274(12) 0.0231(6) Uani 1 1 d . . . . .
C6C C 0.5220(2) 0.13753(18) 0.03411(12) 0.0247(6) Uani 1 1 d . . . . .
H6C H 0.490186 0.121028 0.008887 0.030 Uiso 1 1 calc R U . . .
C7C C 0.6175(2) 0.15431(18) 0.02426(12) 0.0236(6) Uani 1 1 d . . . . .
N8C N 0.67363(18) 0.21946(14) 0.13386(10) 0.0232(5) Uani 1 1 d . . . . .
N9C N 0.76499(18) 0.23536(14) 0.11025(10) 0.0232(5) Uani 1 1 d . . . . .
C10C C 0.8033(2) 0.26543(18) 0.14425(13) 0.0276(7) Uani 1 1 d . . . . .
H10C H 0.866209 0.282397 0.138764 0.033 Uiso 1 1 calc R U . . .
C11C C 0.7389(2) 0.2689(2) 0.18937(14) 0.0322(7) Uani 1 1 d . . . . .
H11C H 0.749738 0.287742 0.219311 0.039 Uiso 1 1 calc R U . . .
C12C C 0.6570(2) 0.23953(19) 0.18145(13) 0.0285(7) Uani 1 1 d . . . . .
H12C H 0.599574 0.234295 0.204907 0.034 Uiso 1 1 calc R U . . .
N13C N 0.67878(18) 0.14948(16) -0.02168(10) 0.0265(5) Uani 1 1 d . . . . .
N14C N 0.76596(18) 0.17920(16) -0.02603(10) 0.0253(5) Uani 1 1 d . . . . .
C15C C 0.8087(2) 0.1697(2) -0.07247(13) 0.0312(7) Uani 1 1 d . . . . .
H15C H 0.870166 0.185371 -0.086666 0.037 Uiso 1 1 calc R U . . .
C16C C 0.7508(3) 0.1331(2) -0.09810(14) 0.0372(8) Uani 1 1 d . . . . .
H16C H 0.765413 0.119533 -0.131633 0.045 Uiso 1 1 calc R U . . .
C17C C 0.6691(3) 0.1212(2) -0.06443(13) 0.0335(7) Uani 1 1 d . . . . .
H17C H 0.615479 0.097457 -0.070151 0.040 Uiso 1 1 calc R U . . .
C18C C 0.3687(2) 0.12944(18) 0.09233(12) 0.0245(6) Uani 1 1 d . . . . .
O19C O 0.30945(16) 0.15297(15) 0.05801(9) 0.0324(5) Uani 1 1 d . . . . .
N20C N 0.34580(18) 0.08719(15) 0.13794(10) 0.0251(5) Uani 1 1 d . . . . .
H20C H 0.389407 0.074945 0.161834 0.030 Uiso 1 1 calc R U . . .
C21C C 0.2496(2) 0.06080(19) 0.14907(13) 0.0288(7) Uani 1 1 d . . . . .
H21G H 0.253302 0.020079 0.180597 0.035 Uiso 1 1 calc R U . . .
H21H H 0.237519 0.036860 0.119896 0.035 Uiso 1 1 calc R U . . .
C22C C 0.1613(2) 0.12496(19) 0.15734(13) 0.0282(7) Uani 1 1 d . . . . .
H22G H 0.177072 0.154659 0.182627 0.034 Uiso 1 1 calc R U . . .
H22H H 0.149330 0.161187 0.124133 0.034 Uiso 1 1 calc R U . . .
C23C C 0.0682(2) 0.09150(19) 0.17720(13) 0.0279(7) Uani 1 1 d . . . . .
O24C O 0.07034(17) 0.02430(14) 0.19879(11) 0.0408(6) Uani 1 1 d . . . . .
O25C O -0.01473(18) 0.14109(16) 0.16924(12) 0.0501(8) Uani 1 1 d . . . . .
H25C H -0.063915 0.119274 0.181069 0.060 Uiso 1 1 calc R U . . .
N26C N 0.91244(17) 0.24723(14) 0.01533(10) 0.0216(5) Uani 1 1 d . . . . .
C27C C 0.9136(2) 0.32122(18) -0.00730(12) 0.0237(6) Uani 1 1 d . . . . .
C28C C 1.0003(2) 0.34826(18) -0.02744(12) 0.0253(6) Uani 1 1 d . . . . .
H28C H 0.999064 0.400743 -0.043967 0.030 Uiso 1 1 calc R U . . .
C29C C 1.0902(2) 0.29505(18) -0.02248(12) 0.0245(6) Uani 1 1 d . . . . .
C30C C 1.0909(2) 0.21772(18) 0.00109(12) 0.0237(6) Uani 1 1 d . . . . .
H30C H 1.151614 0.181155 0.004705 0.028 Uiso 1 1 calc R U . . .
C31C C 0.9992(2) 0.19699(17) 0.01886(11) 0.0215(6) Uani 1 1 d . . . . .
N32C N 0.81558(18) 0.36398(15) -0.00801(11) 0.0265(6) Uani 1 1 d . . . . .
N33C N 0.73901(18) 0.32331(15) 0.01099(10) 0.0259(5) Uani 1 1 d . . . . .
C34C C 0.6556(2) 0.3759(2) 0.00727(14) 0.0334(8) Uani 1 1 d . . . . .
H34C H 0.590055 0.365016 0.017574 0.040 Uiso 1 1 calc R U . . .
C35C C 0.6771(3) 0.4499(2) -0.01393(17) 0.0419(9) Uani 1 1 d . . . . .
H35C H 0.630306 0.496934 -0.020691 0.050 Uiso 1 1 calc R U . . .
C36C C 0.7793(2) 0.4406(2) -0.02293(15) 0.0354(8) Uani 1 1 d . . . . .
H36C H 0.817333 0.480229 -0.036935 0.042 Uiso 1 1 calc R U . . .
N37C N 0.98209(18) 0.12247(15) 0.04207(10) 0.0236(5) Uani 1 1 d . . . . .
N38C N 0.88400(18) 0.11493(15) 0.05807(10) 0.0237(5) Uani 1 1 d . . . . .
C39C C 0.8876(2) 0.04098(18) 0.07904(13) 0.0280(7) Uani 1 1 d . . . . .
H39C H 0.830827 0.018459 0.093642 0.034 Uiso 1 1 calc R U . . .
C40C C 0.9864(2) 0.00018(19) 0.07685(14) 0.0321(7) Uani 1 1 d . . . . .
H40C H 1.008418 -0.053513 0.089390 0.039 Uiso 1 1 calc R U . . .
C41C C 1.0449(2) 0.05330(18) 0.05300(13) 0.0286(7) Uani 1 1 d . . . . .
H41C H 1.115532 0.043605 0.045574 0.034 Uiso 1 1 calc R U . . .
C42C C 1.1843(2) 0.32556(19) -0.04531(14) 0.0301(7) Uani 1 1 d . . . . .
O43C O 1.18033(18) 0.37987(16) -0.08221(12) 0.0505(8) Uani 1 1 d . . . . .
N44C N 1.26838(19) 0.29341(16) -0.02240(11) 0.0292(6) Uani 1 1 d . . . . .
H44C H 1.267315 0.255430 0.004444 0.035 Uiso 1 1 calc R U . . .
C45C C 1.3622(2) 0.3204(2) -0.04131(14) 0.0331(7) Uani 1 1 d . . . . .
H45G H 1.410602 0.302156 -0.014209 0.040 Uiso 1 1 calc R U . . .
H45H H 1.349828 0.377969 -0.047918 0.040 Uiso 1 1 calc R U . . .
C46C C 1.4078(2) 0.2914(2) -0.09112(14) 0.0346(8) Uani 1 1 d . . . . .
H46G H 1.423940 0.233859 -0.084262 0.041 Uiso 1 1 calc R U . . .
H46H H 1.358602 0.307492 -0.117923 0.041 Uiso 1 1 calc R U . . .
C47C C 1.5016(2) 0.3238(2) -0.11066(13) 0.0295(7) Uani 1 1 d . . . . .
O48C O 1.5051(2) 0.3695(2) -0.15193(11) 0.0554(8) Uani 1 1 d . . . . .
O49C O 1.5743(2) 0.3019(2) -0.08150(12) 0.0615(10) Uani 1 1 d . . . . .
H49C H 1.623320 0.322585 -0.095340 0.074 Uiso 1 1 calc R U . . .
Cl50 Cl 0.65195(6) 0.99617(5) 0.42508(3) 0.03626(18) Uani 1 1 d . . . . .
O51 O 0.5899(2) 0.95277(19) 0.40581(11) 0.0558(8) Uani 1 1 d . . . . .
O52 O 0.6764(2) 0.9598(2) 0.47608(11) 0.0535(8) Uani 1 1 d . . . . .
O53 O 0.5984(3) 1.07315(19) 0.42484(17) 0.0722(10) Uani 1 1 d . . . . .
O54 O 0.7428(2) 0.9981(2) 0.39213(12) 0.0665(10) Uani 1 1 d . . . . .
Cl5A Cl -0.3465(4) 0.7600(3) 0.30691(19) 0.0481(14) Uani 0.67 1 d D . P B 1
O56A O -0.3673(3) 0.8201(3) 0.34401(17) 0.0524(11) Uiso 0.67 1 d D . P B 1
O57A O -0.2432(4) 0.7423(3) 0.3003(2) 0.0531(17) Uiso 0.67 1 d D . P B 1
O58A O -0.3927(4) 0.7965(3) 0.2626(2) 0.0625(13) Uiso 0.67 1 d D . P B 1
O59A O -0.3943(4) 0.6991(3) 0.33668(19) 0.0597(12) Uiso 0.67 1 d D . P B 1
Cl5B Cl -0.3505(6) 0.7639(4) 0.3099(2) 0.0162(13) Uiso 0.33 1 d D . P C 2
O56B O -0.4007(7) 0.7661(6) 0.3562(3) 0.064(3) Uiso 0.33 1 d D . P C 2
O57B O -0.2444(6) 0.7255(5) 0.3122(4) 0.032(2) Uiso 0.33 1 d D . P C 2
O58B O -0.3680(7) 0.8357(5) 0.2726(3) 0.054(2) Uiso 0.33 1 d D . P C 2
O59B O -0.3875(10) 0.7097(7) 0.2811(5) 0.095(4) Uiso 0.33 1 d D . P C 2
Cl60 Cl 0.01434(6) 0.60126(5) 0.39688(3) 0.03383(17) Uani 1 1 d . . . . .
O61 O 0.0844(2) 0.63127(17) 0.35670(12) 0.0494(7) Uani 1 1 d . . . . .
O62 O 0.0237(2) 0.63029(17) 0.44363(11) 0.0451(6) Uani 1 1 d . . . . .
O63 O -0.08634(19) 0.62687(16) 0.38166(11) 0.0441(6) Uani 1 1 d . . . . .
O64 O 0.0370(2) 0.51789(16) 0.40614(12) 0.0502(7) Uani 1 1 d . . . . .
Cl65 Cl 1.32727(6) 0.06143(5) -0.05681(3) 0.03128(16) Uani 1 1 d . . . . .
O66 O 1.32288(18) 0.02583(16) -0.10108(10) 0.0398(6) Uani 1 1 d . . . . .
O67 O 1.2646(3) 0.02883(18) -0.01430(11) 0.0558(8) Uani 1 1 d . . . . .
O68 O 1.2928(2) 0.14345(15) -0.06950(11) 0.0420(6) Uani 1 1 d . . . . .
O69 O 1.4297(2) 0.04803(19) -0.04387(13) 0.0558(8) Uani 1 1 d . . . . .
Cl70 Cl 0.33894(6) 0.25055(5) 0.24685(4) 0.03784(19) Uani 1 1 d . . . . .
O71 O 0.3250(2) 0.21139(19) 0.20607(13) 0.0579(8) Uani 1 1 d . . . . .
O72 O 0.2709(2) 0.22725(17) 0.29014(12) 0.0557(8) Uani 1 1 d D . . . .
O73 O 0.3154(2) 0.33315(17) 0.23072(12) 0.0492(7) Uani 1 1 d . . . . .
O74 O 0.4386(2) 0.2274(2) 0.26197(18) 0.0801(12) Uani 1 1 d . . . . .
Cl7A Cl 0.9703(4) 0.4235(3) 0.0943(2) 0.0288(8) Uani 0.67 1 d D . P D 1
O76A O 0.9073(3) 0.4282(2) 0.14129(16) 0.0467(10) Uiso 0.67 1 d D . P D 1
O77A O 1.0469(3) 0.4682(2) 0.09348(16) 0.0410(9) Uiso 0.67 1 d D . P D 1
O78A O 1.0136(4) 0.3428(3) 0.0923(2) 0.0351(13) Uiso 0.67 1 d D . P D 1
O79A O 0.9150(4) 0.4548(3) 0.0493(2) 0.0648(13) Uiso 0.67 1 d D . P D 1
Cl7B Cl 0.9789(9) 0.4150(7) 0.0958(5) 0.040(3) Uiso 0.33 1 d D . P E 2
O76B O 0.9885(10) 0.4483(8) 0.1416(5) 0.100(4) Uiso 0.33 1 d D . P E 2
O77B O 1.0416(7) 0.4555(5) 0.0566(4) 0.056(2) Uiso 0.33 1 d D . P E 2
O78B O 1.0190(6) 0.3345(4) 0.1058(4) 0.027(2) Uiso 0.33 1 d D . P E 2
O79B O 0.8811(6) 0.4320(5) 0.0771(4) 0.051(2) Uiso 0.33 1 d D . P E 2
C80 C 0.3717(3) 1.0979(3) 0.40367(19) 0.0548(11) Uani 1 1 d . . . . .
H80A H 0.397215 1.043082 0.416969 0.082 Uiso 1 1 calc R U . . .
H80B H 0.388025 1.130203 0.426687 0.082 Uiso 1 1 calc R U . . .
H80C H 0.402949 1.112575 0.368723 0.082 Uiso 1 1 calc R U . . .
C81 C 0.2626(3) 1.1097(2) 0.40163(16) 0.0455(9) Uani 1 1 d . . . . .
N82 N 0.1781(2) 1.11780(16) 0.40166(12) 0.0371(7) Uani 1 1 d . . . . .
C83 C 0.5129(3) 0.8875(3) 0.16817(19) 0.0595(13) Uani 1 1 d . . . . .
H83A H 0.549978 0.915027 0.186221 0.089 Uiso 1 1 calc R U . . .
H83B H 0.503596 0.915971 0.132759 0.089 Uiso 1 1 calc R U . . .
H83C H 0.550664 0.835109 0.166851 0.089 Uiso 1 1 calc R U . . .
C84 C 0.4155(3) 0.8822(2) 0.19583(14) 0.0361(8) Uani 1 1 d . . . . .
N85 N 0.3387(2) 0.87972(19) 0.21719(12) 0.0385(7) Uani 1 1 d . . . . .
C86 C 0.0620(3) 0.3349(3) 0.22659(19) 0.0578(12) Uani 1 1 d . . . . .
H86A H 0.110941 0.304674 0.250756 0.087 Uiso 1 1 calc R U . . .
H86B H 0.073807 0.388621 0.217397 0.087 Uiso 1 1 calc R U . . .
H86C H 0.069338 0.311959 0.195137 0.087 Uiso 1 1 calc R U . . .
C87 C -0.0375(3) 0.3343(2) 0.25074(15) 0.0432(9) Uani 1 1 d . . . . .
N88 N -0.1154(3) 0.3323(3) 0.26954(17) 0.0658(12) Uani 1 1 d . . . . .
C89 C 0.2490(3) 0.3398(3) 0.10807(18) 0.0501(10) Uani 1 1 d . . . . .
H89A H 0.203237 0.366219 0.081327 0.075 Uiso 1 1 calc R U . . .
H89B H 0.229952 0.362467 0.139575 0.075 Uiso 1 1 calc R U . . .
H89C H 0.244987 0.284348 0.115960 0.075 Uiso 1 1 calc R U . . .
C90 C 0.3513(3) 0.3491(2) 0.08928(14) 0.0338(7) Uani 1 1 d . . . . .
N91 N 0.4307(2) 0.35649(19) 0.07370(14) 0.0429(8) Uani 1 1 d . . . . .
C92 C 0.8016(3) 0.7904(4) 0.17576(18) 0.0734(18) Uani 1 1 d . . . . .
H92A H 0.767707 0.752909 0.164912 0.110 Uiso 1 1 calc R U . . .
H92B H 0.756533 0.840759 0.173520 0.110 Uiso 1 1 calc R U . . .
H92C H 0.819469 0.771641 0.211649 0.110 Uiso 1 1 calc R U . . .
C93 C 0.8920(3) 0.7989(2) 0.14196(14) 0.0366(8) Uani 1 1 d . . . . .
N94 N 0.9627(2) 0.8051(2) 0.11658(14) 0.0447(8) Uani 1 1 d . . . . .
C95 C 0.1599(3) 0.4383(3) 0.49564(18) 0.0529(11) Uani 1 1 d . . . . .
H95A H 0.116849 0.480982 0.510209 0.079 Uiso 1 1 calc R U . . .
H95B H 0.187499 0.398001 0.523894 0.079 Uiso 1 1 calc R U . . .
H95C H 0.120317 0.416144 0.475283 0.079 Uiso 1 1 calc R U . . .
C96 C 0.2416(3) 0.4676(2) 0.46226(16) 0.0425(9) Uani 1 1 d . . . . .
N97 N 0.3072(3) 0.4896(2) 0.43757(14) 0.0516(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A N2A 1.883(2) . ?
Fe1A N9A 1.978(3) . ?
Fe1A N14A 1.964(3) . ?
Fe1A N26A 1.888(2) . ?
Fe1A N33A 1.980(3) . ?
Fe1A N38A 1.969(3) . ?
N2A C3A 1.343(4) . ?
N2A C7A 1.339(4) . ?
C3A C4A 1.371(4) . ?
C3A N8A 1.402(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.397(4) . ?
C5A C6A 1.395(5) . ?
C5A C18A 1.502(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.381(4) . ?
C7A N13A 1.407(4) . ?
N8A N9A 1.378(3) . ?
N8A C12A 1.357(4) . ?
N9A C10A 1.328(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.404(5) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.368(4) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.380(3) . ?
N13A C17A 1.360(4) . ?
N14A C15A 1.323(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.402(5) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.366(5) . ?
C17A H17A 0.9500 . ?
C18A O19A 1.236(4) . ?
C18A N20A 1.336(4) . ?
N20A H20A 0.8800 . ?
N20A C21A 1.456(4) . ?
C21A H21E 0.9900 . ?
C21A H21F 0.9900 . ?
C21A C22A 1.522(5) . ?
C22A H22E 0.9900 . ?
C22A H22F 0.9900 . ?
C22A C23A 1.501(4) . ?
C23A O24A 1.224(4) . ?
C23A O25A 1.300(4) . ?
O25A H25A 0.8400 . ?
N26A C27A 1.337(4) . ?
N26A C31A 1.339(4) . ?
C27A C28A 1.373(4) . ?
C27A N32A 1.404(4) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.398(4) . ?
C29A C30A 1.395(4) . ?
C29A C42A 1.507(4) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.381(4) . ?
C31A N37A 1.402(4) . ?
N32A N33A 1.374(3) . ?
N32A C36A 1.351(4) . ?
N33A C34A 1.319(4) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.413(5) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.367(4) . ?
C36A H36A 0.9500 . ?
N37A N38A 1.378(3) . ?
N37A C41A 1.359(4) . ?
N38A C39A 1.321(4) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.403(5) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.360(5) . ?
C41A H41A 0.9500 . ?
C42A O43A 1.230(4) . ?
C42A N44A 1.332(4) . ?
N44A H44A 0.8800 . ?
N44A C45A 1.457(4) . ?
C45A H45E 0.9900 . ?
C45A H45F 0.9900 . ?
C45A C46A 1.490(5) . ?
C46A H46E 0.9900 . ?
C46A H46F 0.9900 . ?
C46A C47A 1.509(5) . ?
C47A O48A 1.192(5) . ?
C47A O49A 1.297(5) . ?
O49A H49A 0.8400 . ?
Fe1B N2B 1.927(2) . ?
Fe1B N9B 2.003(3) . ?
Fe1B N14B 1.991(3) . ?
Fe1B N26B 1.903(3) . ?
Fe1B N33B 1.988(3) . ?
Fe1B N38B 1.995(3) . ?
N2B C3B 1.332(4) . ?
N2B C7B 1.336(4) . ?
C3B C4B 1.380(4) . ?
C3B N8B 1.403(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.391(5) . ?
C5B C6B 1.399(5) . ?
C5B C18B 1.524(6) . ?
C5B C18D 1.523(12) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.380(4) . ?
C7B N13B 1.400(4) . ?
N8B N9B 1.381(4) . ?
N8B C12B 1.347(5) . ?
N9B C10B 1.317(5) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.404(6) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.374(5) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.376(4) . ?
N13B C17B 1.348(5) . ?
N14B C15B 1.325(4) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.412(5) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.365(5) . ?
C17B H17B 0.9500 . ?
C18B O19B 1.234(6) . ?
C18B N20B 1.332(7) . ?
N20B H20B 0.8800 . ?
N20B C21B 1.457(5) . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C21B C22B 1.530(7) . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
C22B C23B 1.497(6) . ?
C23B O24B 1.231(9) . ?
C23B O25B 1.276(8) . ?
O25B H25B 0.8400 . ?
C18D O19D 1.255(13) . ?
C18D N20D 1.318(14) . ?
N20D H20D 0.8800 . ?
N20D C21D 1.442(15) . ?
C21D H21C 0.9900 . ?
C21D H21D 0.9900 . ?
C21D C22D 1.493(15) . ?
C22D H22C 0.9900 . ?
C22D H22D 0.9900 . ?
C22D C23D 1.522(17) . ?
C23D O24D 1.220(17) . ?
C23D O25D 1.282(17) . ?
O25D H25D 0.8400 . ?
N26B C27B 1.339(4) . ?
N26B C31B 1.339(4) . ?
C27B C28B 1.372(5) . ?
C27B N32B 1.409(4) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.405(5) . ?
C29B C30B 1.394(5) . ?
C29B C42B 1.477(6) . ?
C29B C42D 1.667(15) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.365(5) . ?
C31B N37B 1.405(5) . ?
N32B N33B 1.369(4) . ?
N32B C36B 1.357(5) . ?
N33B C34B 1.327(4) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.393(6) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.362(5) . ?
C36B H36B 0.9500 . ?
N37B N38B 1.365(4) . ?
N37B C41B 1.358(5) . ?
N38B C39B 1.326(5) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.400(6) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.371(6) . ?
C41B H41B 0.9500 . ?
C42B O43B 1.216(6) . ?
C42B N44B 1.337(6) . ?
N44B H44B 0.8800 . ?
N44B C45B 1.465(4) . ?
C45B H45A 0.9900 . ?
C45B H45B 0.9900 . ?
C45B C46B 1.541(5) . ?
C46B H46A 0.9900 . ?
C46B H46B 0.9900 . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C45D 1.396(16) . ?
C46B C47B 1.501(5) . ?
C42D O43D 1.260(16) . ?
C42D N44D 1.412(17) . ?
N44D H44D 0.8800 . ?
N44D C45D 1.449(17) . ?
C45D H45C 0.9900 . ?
C45D H45D 0.9900 . ?
C47B O48B 1.221(5) . ?
C47B O49B 1.293(5) . ?
C47B O48D 1.201(4) . ?
C47B O49D 1.301(3) . ?
O49B H49B 0.8400 . ?
O49D H49D 0.8400 . ?
Fe1C N2C 1.902(2) . ?
Fe1C N9C 1.988(3) . ?
Fe1C N14C 1.978(3) . ?
Fe1C N26C 1.902(2) . ?
Fe1C N33C 1.970(3) . ?
Fe1C N38C 1.983(3) . ?
N2C C3C 1.344(4) . ?
N2C C7C 1.338(4) . ?
C3C C4C 1.382(4) . ?
C3C N8C 1.404(4) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.403(4) . ?
C5C C6C 1.393(4) . ?
C5C C18C 1.506(4) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.377(4) . ?
C7C N13C 1.400(4) . ?
N8C N9C 1.384(3) . ?
N8C C12C 1.352(4) . ?
N9C C10C 1.325(4) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.402(5) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.371(4) . ?
C12C H12C 0.9500 . ?
N13C N14C 1.376(3) . ?
N13C C17C 1.347(4) . ?
N14C C15C 1.322(4) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.409(5) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.369(5) . ?
C17C H17C 0.9500 . ?
C18C O19C 1.236(4) . ?
C18C N20C 1.329(4) . ?
N20C H20C 0.8800 . ?
N20C C21C 1.458(4) . ?
C21C H21G 0.9900 . ?
C21C H21H 0.9900 . ?
C21C C22C 1.519(4) . ?
C22C H22G 0.9900 . ?
C22C H22H 0.9900 . ?
C22C C23C 1.505(4) . ?
C23C O24C 1.218(4) . ?
C23C O25C 1.302(4) . ?
O25C H25C 0.8400 . ?
N26C C27C 1.340(4) . ?
N26C C31C 1.337(4) . ?
C27C C28C 1.376(4) . ?
C27C N32C 1.403(4) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.398(4) . ?
C29C C30C 1.396(4) . ?
C29C C42C 1.509(4) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.379(4) . ?
C31C N37C 1.402(4) . ?
N32C N33C 1.379(3) . ?
N32C C36C 1.355(4) . ?
N33C C34C 1.325(4) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.401(5) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.369(5) . ?
C36C H36C 0.9500 . ?
N37C N38C 1.381(3) . ?
N37C C41C 1.357(4) . ?
N38C C39C 1.320(4) . ?
C39C H39C 0.9500 . ?
C39C C40C 1.402(5) . ?
C40C H40C 0.9500 . ?
C40C C41C 1.370(4) . ?
C41C H41C 0.9500 . ?
C42C O43C 1.229(4) . ?
C42C N44C 1.329(4) . ?
N44C H44C 0.8800 . ?
N44C C45C 1.456(4) . ?
C45C H45G 0.9900 . ?
C45C H45H 0.9900 . ?
C45C C46C 1.528(5) . ?
C46C H46G 0.9900 . ?
C46C H46H 0.9900 . ?
C46C C47C 1.503(4) . ?
C47C O48C 1.228(4) . ?
C47C O49C 1.274(4) . ?
O49C H49C 0.8400 . ?
Cl50 O51 1.438(3) . ?
Cl50 O52 1.419(3) . ?
Cl50 O53 1.423(3) . ?
Cl50 O54 1.434(3) . ?
Cl5A O56A 1.551(6) . ?
Cl5A O57A 1.381(7) . ?
Cl5A O58A 1.374(6) . ?
Cl5A O59A 1.431(7) . ?
Cl5B O56B 1.332(11) . ?
Cl5B O57B 1.477(10) . ?
Cl5B O58B 1.451(10) . ?
Cl5B O59B 1.524(11) . ?
Cl60 O61 1.440(3) . ?
Cl60 O62 1.450(3) . ?
Cl60 O63 1.434(3) . ?
Cl60 O64 1.435(3) . ?
Cl65 O66 1.442(3) . ?
Cl65 O67 1.432(3) . ?
Cl65 O68 1.431(3) . ?
Cl65 O69 1.436(3) . ?
Cl70 O71 1.435(3) . ?
Cl70 O72 1.438(3) . ?
Cl70 O73 1.433(3) . ?
Cl70 O74 1.417(3) . ?
Cl7A O76A 1.434(6) . ?
Cl7A O77A 1.426(6) . ?
Cl7A O78A 1.452(7) . ?
Cl7A O79A 1.435(7) . ?
Cl7B O76B 1.469(14) . ?
Cl7B O77B 1.440(13) . ?
Cl7B O78B 1.417(13) . ?
Cl7B O79B 1.428(13) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C81 1.467(6) . ?
C81 N82 1.131(5) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C84 1.452(5) . ?
C84 N85 1.138(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C87 1.435(6) . ?
C87 N88 1.125(5) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C90 1.457(5) . ?
C90 N91 1.137(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C93 1.454(5) . ?
C93 N94 1.122(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C96 1.456(5) . ?
C96 N97 1.133(5) . ?

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 80.40(10) . . ?
N2A Fe1A N14A 80.45(11) . . ?
N2A Fe1A N26A 179.01(11) . . ?
N2A Fe1A N33A 99.79(10) . . ?
N2A Fe1A N38A 99.48(10) . . ?
N9A Fe1A N33A 93.18(11) . . ?
N14A Fe1A N9A 160.78(10) . . ?
N14A Fe1A N33A 91.67(11) . . ?
N14A Fe1A N38A 90.19(11) . . ?
N26A Fe1A N9A 98.61(10) . . ?
N26A Fe1A N14A 100.54(10) . . ?
N26A Fe1A N33A 80.30(10) . . ?
N26A Fe1A N38A 80.46(10) . . ?
N38A Fe1A N9A 91.34(11) . . ?
N38A Fe1A N33A 160.68(10) . . ?
C3A N2A Fe1A 120.1(2) . . ?
C7A N2A Fe1A 120.4(2) . . ?
C7A N2A C3A 119.5(3) . . ?
N2A C3A C4A 122.7(3) . . ?
N2A C3A N8A 111.0(2) . . ?
C4A C3A N8A 126.3(3) . . ?
C3A C4A H4A 121.5 . . ?
C3A C4A C5A 117.1(3) . . ?
C5A C4A H4A 121.5 . . ?
C4A C5A C18A 116.0(3) . . ?
C6A C5A C4A 121.2(3) . . ?
C6A C5A C18A 122.8(3) . . ?
C5A C6A H6A 121.6 . . ?
C7A C6A C5A 116.9(3) . . ?
C7A C6A H6A 121.6 . . ?
N2A C7A C6A 122.6(3) . . ?
N2A C7A N13A 110.3(2) . . ?
C6A C7A N13A 127.1(3) . . ?
N9A N8A C3A 116.3(2) . . ?
C12A N8A C3A 132.4(3) . . ?
C12A N8A N9A 111.2(2) . . ?
N8A N9A Fe1A 112.28(18) . . ?
C10A N9A Fe1A 142.7(2) . . ?
C10A N9A N8A 104.8(3) . . ?
N9A C10A H10A 124.3 . . ?
N9A C10A C11A 111.4(3) . . ?
C11A C10A H10A 124.3 . . ?
C10A C11A H11A 127.2 . . ?
C12A C11A C10A 105.6(3) . . ?
C12A C11A H11A 127.2 . . ?
N8A C12A C11A 107.1(3) . . ?
N8A C12A H12A 126.5 . . ?
C11A C12A H12A 126.5 . . ?
N14A N13A C7A 116.3(2) . . ?
C17A N13A C7A 132.7(3) . . ?
C17A N13A N14A 110.8(2) . . ?
N13A N14A Fe1A 112.40(19) . . ?
C15A N14A Fe1A 141.7(2) . . ?
C15A N14A N13A 105.3(3) . . ?
N14A C15A H15A 124.5 . . ?
N14A C15A C16A 111.0(3) . . ?
C16A C15A H15A 124.5 . . ?
C15A C16A H16A 127.0 . . ?
C17A C16A C15A 106.1(3) . . ?
C17A C16A H16A 127.0 . . ?
N13A C17A C16A 106.8(3) . . ?
N13A C17A H17A 126.6 . . ?
C16A C17A H17A 126.6 . . ?
O19A C18A C5A 120.3(3) . . ?
O19A C18A N20A 122.9(3) . . ?
N20A C18A C5A 116.8(3) . . ?
C18A N20A H20A 119.0 . . ?
C18A N20A C21A 122.0(3) . . ?
C21A N20A H20A 119.0 . . ?
N20A C21A H21E 109.3 . . ?
N20A C21A H21F 109.3 . . ?
N20A C21A C22A 111.8(3) . . ?
H21E C21A H21F 107.9 . . ?
C22A C21A H21E 109.3 . . ?
C22A C21A H21F 109.3 . . ?
C21A C22A H22E 109.4 . . ?
C21A C22A H22F 109.4 . . ?
H22E C22A H22F 108.0 . . ?
C23A C22A C21A 111.3(3) . . ?
C23A C22A H22E 109.4 . . ?
C23A C22A H22F 109.4 . . ?
O24A C23A C22A 122.7(3) . . ?
O24A C23A O25A 123.8(3) . . ?
O25A C23A C22A 113.6(3) . . ?
C23A O25A H25A 109.5 . . ?
C27A N26A Fe1A 120.3(2) . . ?
C27A N26A C31A 119.7(2) . . ?
C31A N26A Fe1A 120.0(2) . . ?
N26A C27A C28A 122.8(3) . . ?
N26A C27A N32A 110.6(2) . . ?
C28A C27A N32A 126.6(3) . . ?
C27A C28A H28A 121.7 . . ?
C27A C28A C29A 116.7(3) . . ?
C29A C28A H28A 121.7 . . ?
C28A C29A C42A 117.2(3) . . ?
C30A C29A C28A 121.5(3) . . ?
C30A C29A C42A 121.2(3) . . ?
C29A C30A H30A 121.7 . . ?
C31A C30A C29A 116.7(3) . . ?
C31A C30A H30A 121.7 . . ?
N26A C31A C30A 122.4(3) . . ?
N26A C31A N37A 110.7(2) . . ?
C30A C31A N37A 126.9(3) . . ?
N33A N32A C27A 116.8(2) . . ?
C36A N32A C27A 132.0(3) . . ?
C36A N32A N33A 111.1(2) . . ?
N32A N33A Fe1A 111.98(18) . . ?
C34A N33A Fe1A 142.4(2) . . ?
C34A N33A N32A 105.6(3) . . ?
N33A C34A H34A 124.7 . . ?
N33A C34A C35A 110.6(3) . . ?
C35A C34A H34A 124.7 . . ?
C34A C35A H35A 127.2 . . ?
C36A C35A C34A 105.6(3) . . ?
C36A C35A H35A 127.2 . . ?
N32A C36A C35A 107.1(3) . . ?
N32A C36A H36A 126.5 . . ?
C35A C36A H36A 126.5 . . ?
N38A N37A C31A 116.6(2) . . ?
C41A N37A C31A 132.4(3) . . ?
C41A N37A N38A 110.8(2) . . ?
N37A N38A Fe1A 112.21(18) . . ?
C39A N38A Fe1A 142.0(2) . . ?
C39A N38A N37A 105.7(2) . . ?
N38A C39A H39A 124.9 . . ?
N38A C39A C40A 110.3(3) . . ?
C40A C39A H39A 124.9 . . ?
C39A C40A H40A 126.6 . . ?
C41A C40A C39A 106.7(3) . . ?
C41A C40A H40A 126.6 . . ?
N37A C41A C40A 106.5(3) . . ?
N37A C41A H41A 126.7 . . ?
C40A C41A H41A 126.7 . . ?
O43A C42A C29A 119.8(3) . . ?
O43A C42A N44A 123.9(3) . . ?
N44A C42A C29A 116.3(3) . . ?
C42A N44A H44A 119.2 . . ?
C42A N44A C45A 121.6(3) . . ?
C45A N44A H44A 119.2 . . ?
N44A C45A H45E 109.3 . . ?
N44A C45A H45F 109.3 . . ?
N44A C45A C46A 111.7(3) . . ?
H45E C45A H45F 107.9 . . ?
C46A C45A H45E 109.3 . . ?
C46A C45A H45F 109.3 . . ?
C45A C46A H46E 109.2 . . ?
C45A C46A H46F 109.2 . . ?
C45A C46A C47A 112.2(3) . . ?
H46E C46A H46F 107.9 . . ?
C47A C46A H46E 109.2 . . ?
C47A C46A H46F 109.2 . . ?
O48A C47A C46A 123.2(3) . . ?
O48A C47A O49A 123.1(3) . . ?
O49A C47A C46A 113.7(3) . . ?
C47A O49A H49A 109.5 . . ?
N2B Fe1B N9B 79.02(11) . . ?
N2B Fe1B N14B 79.10(11) . . ?
N2B Fe1B N33B 101.90(11) . . ?
N2B Fe1B N38B 99.03(12) . . ?
N14B Fe1B N9B 158.11(10) . . ?
N14B Fe1B N38B 90.58(13) . . ?
N26B Fe1B N2B 178.49(12) . . ?
N26B Fe1B N9B 100.38(12) . . ?
N26B Fe1B N14B 101.51(12) . . ?
N26B Fe1B N33B 79.49(12) . . ?
N26B Fe1B N38B 79.61(12) . . ?
N33B Fe1B N9B 92.34(12) . . ?
N33B Fe1B N14B 91.32(12) . . ?
N33B Fe1B N38B 158.97(12) . . ?
N38B Fe1B N9B 93.67(13) . . ?
C3B N2B Fe1B 120.3(2) . . ?
C3B N2B C7B 119.4(3) . . ?
C7B N2B Fe1B 120.2(2) . . ?
N2B C3B C4B 122.9(3) . . ?
N2B C3B N8B 111.4(3) . . ?
C4B C3B N8B 125.6(3) . . ?
C3B C4B H4B 121.6 . . ?
C3B C4B C5B 116.9(3) . . ?
C5B C4B H4B 121.6 . . ?
C4B C5B C6B 121.1(3) . . ?
C4B C5B C18B 118.9(4) . . ?
C4B C5B C18D 127.7(6) . . ?
C6B C5B C18B 119.8(4) . . ?
C6B C5B C18D 110.0(6) . . ?
C5B C6B H6B 121.6 . . ?
C7B C6B C5B 116.7(3) . . ?
C7B C6B H6B 121.6 . . ?
N2B C7B C6B 122.8(3) . . ?
N2B C7B N13B 110.9(3) . . ?
C6B C7B N13B 126.3(3) . . ?
N9B N8B C3B 116.3(3) . . ?
C12B N8B C3B 132.1(3) . . ?
C12B N8B N9B 111.6(3) . . ?
N8B N9B Fe1B 112.9(2) . . ?
C10B N9B Fe1B 142.2(2) . . ?
C10B N9B N8B 104.9(3) . . ?
N9B C10B H10B 124.5 . . ?
N9B C10B C11B 111.1(3) . . ?
C11B C10B H10B 124.5 . . ?
C10B C11B H11B 127.0 . . ?
C12B C11B C10B 106.0(4) . . ?
C12B C11B H11B 127.0 . . ?
N8B C12B C11B 106.4(3) . . ?
N8B C12B H12B 126.8 . . ?
C11B C12B H12B 126.8 . . ?
N14B N13B C7B 116.7(3) . . ?
C17B N13B C7B 132.3(3) . . ?
C17B N13B N14B 110.9(3) . . ?
N13B N14B Fe1B 113.0(2) . . ?
C15B N14B Fe1B 141.4(2) . . ?
C15B N14B N13B 105.5(3) . . ?
N14B C15B H15B 124.8 . . ?
N14B C15B C16B 110.5(3) . . ?
C16B C15B H15B 124.8 . . ?
C15B C16B H16B 127.2 . . ?
C17B C16B C15B 105.6(3) . . ?
C17B C16B H16B 127.2 . . ?
N13B C17B C16B 107.5(3) . . ?
N13B C17B H17B 126.3 . . ?
C16B C17B H17B 126.3 . . ?
O19B C18B C5B 119.6(4) . . ?
O19B C18B N20B 124.1(4) . . ?
N20B C18B C5B 115.9(4) . . ?
C18B N20B H20B 119.7 . . ?
C18B N20B C21B 120.6(5) . . ?
C21B N20B H20B 119.7 . . ?
N20B C21B H21A 109.3 . . ?
N20B C21B H21B 109.3 . . ?
N20B C21B C22B 111.7(4) . . ?
H21A C21B H21B 107.9 . . ?
C22B C21B H21A 109.3 . . ?
C22B C21B H21B 109.3 . . ?
C21B C22B H22A 109.2 . . ?
C21B C22B H22B 109.2 . . ?
H22A C22B H22B 107.9 . . ?
C23B C22B C21B 112.0(5) . . ?
C23B C22B H22A 109.2 . . ?
C23B C22B H22B 109.2 . . ?
O24B C23B C22B 122.0(7) . . ?
O24B C23B O25B 123.9(6) . . ?
O25B C23B C22B 114.1(6) . . ?
C23B O25B H25B 109.5 . . ?
O19D C18D C5B 125.5(12) . . ?
O19D C18D N20D 123.3(12) . . ?
N20D C18D C5B 111.0(10) . . ?
C18D N20D H20D 120.9 . . ?
C18D N20D C21D 118.1(13) . . ?
C21D N20D H20D 120.9 . . ?
N20D C21D H21C 108.6 . . ?
N20D C21D H21D 108.6 . . ?
N20D C21D C22D 114.7(13) . . ?
H21C C21D H21D 107.6 . . ?
C22D C21D H21C 108.6 . . ?
C22D C21D H21D 108.6 . . ?
C21D C22D H22C 109.5 . . ?
C21D C22D H22D 109.5 . . ?
C21D C22D C23D 110.5(14) . . ?
H22C C22D H22D 108.1 . . ?
C23D C22D H22C 109.5 . . ?
C23D C22D H22D 109.5 . . ?
O24D C23D C22D 122.3(19) . . ?
O24D C23D O25D 122.8(18) . . ?
O25D C23D C22D 114.9(16) . . ?
C23D O25D H25D 109.5 . . ?
C27B N26B Fe1B 120.9(2) . . ?
C27B N26B C31B 118.7(3) . . ?
C31B N26B Fe1B 120.2(2) . . ?
N26B C27B C28B 123.3(3) . . ?
N26B C27B N32B 109.8(3) . . ?
C28B C27B N32B 126.9(3) . . ?
C27B C28B H28B 121.5 . . ?
C27B C28B C29B 117.0(3) . . ?
C29B C28B H28B 121.5 . . ?
C28B C29B C42B 124.5(4) . . ?
C28B C29B C42D 112.2(7) . . ?
C30B C29B C28B 120.1(3) . . ?
C30B C29B C42B 115.3(4) . . ?
C30B C29B C42D 127.7(8) . . ?
C29B C30B H30B 121.1 . . ?
C31B C30B C29B 117.8(3) . . ?
C31B C30B H30B 121.1 . . ?
N26B C31B C30B 123.0(3) . . ?
N26B C31B N37B 110.4(3) . . ?
C30B C31B N37B 126.6(3) . . ?
N33B N32B C27B 117.2(3) . . ?
C36B N32B C27B 132.4(3) . . ?
C36B N32B N33B 110.4(3) . . ?
N32B N33B Fe1B 112.5(2) . . ?
C34B N33B Fe1B 141.7(3) . . ?
C34B N33B N32B 105.8(3) . . ?
N33B C34B H34B 124.7 . . ?
N33B C34B C35B 110.5(3) . . ?
C35B C34B H34B 124.7 . . ?
C34B C35B H35B 126.9 . . ?
C36B C35B C34B 106.1(3) . . ?
C36B C35B H35B 126.9 . . ?
N32B C36B C35B 107.1(3) . . ?
N32B C36B H36B 126.4 . . ?
C35B C36B H36B 126.4 . . ?
N38B N37B C31B 117.0(3) . . ?
C41B N37B C31B 132.1(4) . . ?
C41B N37B N38B 110.9(3) . . ?
N37B N38B Fe1B 112.3(2) . . ?
C39B N38B Fe1B 141.8(3) . . ?
C39B N38B N37B 105.8(3) . . ?
N38B C39B H39B 124.7 . . ?
N38B C39B C40B 110.6(4) . . ?
C40B C39B H39B 124.7 . . ?
C39B C40B H40B 127.1 . . ?
C41B C40B C39B 105.9(4) . . ?
C41B C40B H40B 127.1 . . ?
N37B C41B C40B 106.8(4) . . ?
N37B C41B H41B 126.6 . . ?
C40B C41B H41B 126.6 . . ?
O43B C42B C29B 119.8(5) . . ?
O43B C42B N44B 124.7(4) . . ?
N44B C42B C29B 115.5(4) . . ?
C42B N44B H44B 120.3 . . ?
C42B N44B C45B 119.5(4) . . ?
C45B N44B H44B 120.3 . . ?
N44B C45B H45A 109.0 . . ?
N44B C45B H45B 109.0 . . ?
N44B C45B C46B 112.8(3) . . ?
H45A C45B H45B 107.8 . . ?
C46B C45B H45A 109.0 . . ?
C46B C45B H45B 109.0 . . ?
C45B C46B H46A 109.2 . . ?
C45B C46B H46B 109.2 . . ?
H46A C46B H46B 107.9 . . ?
H46C C46B H46D 108.4 . . ?
C45D C46B H46C 110.1 . . ?
C45D C46B H46D 110.1 . . ?
C45D C46B C47B 107.9(9) . . ?
C47B C46B C45B 112.2(3) . . ?
C47B C46B H46A 109.2 . . ?
C47B C46B H46B 109.2 . . ?
C47B C46B H46C 110.1 . . ?
C47B C46B H46D 110.1 . . ?
O43D C42D C29B 139.5(15) . . ?
O43D C42D N44D 101.6(12) . . ?
N44D C42D C29B 118.9(13) . . ?
C42D N44D H44D 118.2 . . ?
C42D N44D C45D 123.6(16) . . ?
C45D N44D H44D 118.2 . . ?
C46B C45D N44D 101.2(14) . . ?
C46B C45D H45C 111.5 . . ?
C46B C45D H45D 111.5 . . ?
N44D C45D H45C 111.5 . . ?
N44D C45D H45D 111.5 . . ?
H45C C45D H45D 109.4 . . ?
O48B C47B C46B 121.6(3) . . ?
O48B C47B O49B 122.5(3) . . ?
O49B C47B C46B 115.9(3) . . ?
O48D C47B C46B 122.0(3) . . ?
O48D C47B O49D 123.3(3) . . ?
O49D C47B C46B 114.6(3) . . ?
C47B O49B H49B 109.5 . . ?
C47B O49D H49D 109.5 . . ?
N2C Fe1C N9C 79.77(10) . . ?
N2C Fe1C N14C 80.01(10) . . ?
N2C Fe1C N26C 177.26(11) . . ?
N2C Fe1C N33C 98.40(10) . . ?
N2C Fe1C N38C 101.91(10) . . ?
N14C Fe1C N9C 159.79(10) . . ?
N14C Fe1C N38C 90.28(11) . . ?
N26C Fe1C N9C 102.37(10) . . ?
N26C Fe1C N14C 97.83(11) . . ?
N26C Fe1C N33C 79.97(10) . . ?
N26C Fe1C N38C 79.73(10) . . ?
N33C Fe1C N9C 89.89(11) . . ?
N33C Fe1C N14C 93.00(11) . . ?
N33C Fe1C N38C 159.68(10) . . ?
N38C Fe1C N9C 93.92(11) . . ?
C3C N2C Fe1C 120.5(2) . . ?
C7C N2C Fe1C 119.9(2) . . ?
C7C N2C C3C 119.5(2) . . ?
N2C C3C C4C 122.7(3) . . ?
N2C C3C N8C 110.6(2) . . ?
C4C C3C N8C 126.7(3) . . ?
C3C C4C H4C 121.7 . . ?
C3C C4C C5C 116.5(3) . . ?
C5C C4C H4C 121.7 . . ?
C4C C5C C18C 122.3(3) . . ?
C6C C5C C4C 121.4(3) . . ?
C6C C5C C18C 116.2(3) . . ?
C5C C6C H6C 121.5 . . ?
C7C C6C C5C 116.9(3) . . ?
C7C C6C H6C 121.5 . . ?
N2C C7C C6C 122.9(3) . . ?
N2C C7C N13C 110.8(2) . . ?
C6C C7C N13C 126.3(3) . . ?
N9C N8C C3C 116.6(3) . . ?
C12C N8C C3C 132.3(3) . . ?
C12C N8C N9C 111.1(2) . . ?
N8C N9C Fe1C 112.46(18) . . ?
C10C N9C Fe1C 142.4(2) . . ?
C10C N9C N8C 105.0(3) . . ?
N9C C10C H10C 124.5 . . ?
N9C C10C C11C 111.1(3) . . ?
C11C C10C H10C 124.5 . . ?
C10C C11C H11C 127.0 . . ?
C12C C11C C10C 105.9(3) . . ?
C12C C11C H11C 127.0 . . ?
N8C C12C C11C 106.9(3) . . ?
N8C C12C H12C 126.6 . . ?
C11C C12C H12C 126.6 . . ?
N14C N13C C7C 116.6(3) . . ?
C17C N13C C7C 132.2(3) . . ?
C17C N13C N14C 111.3(3) . . ?
N13C N14C Fe1C 112.38(19) . . ?
C15C N14C Fe1C 142.3(2) . . ?
C15C N14C N13C 105.1(3) . . ?
N14C C15C H15C 124.5 . . ?
N14C C15C C16C 111.0(3) . . ?
C16C C15C H15C 124.5 . . ?
C15C C16C H16C 127.3 . . ?
C17C C16C C15C 105.4(3) . . ?
C17C C16C H16C 127.3 . . ?
N13C C17C C16C 107.2(3) . . ?
N13C C17C H17C 126.4 . . ?
C16C C17C H17C 126.4 . . ?
O19C C18C C5C 120.0(3) . . ?
O19C C18C N20C 123.3(3) . . ?
N20C C18C C5C 116.7(3) . . ?
C18C N20C H20C 119.4 . . ?
C18C N20C C21C 121.1(3) . . ?
C21C N20C H20C 119.4 . . ?
N20C C21C H21G 108.8 . . ?
N20C C21C H21H 108.8 . . ?
N20C C21C C22C 113.9(3) . . ?
H21G C21C H21H 107.7 . . ?
C22C C21C H21G 108.8 . . ?
C22C C21C H21H 108.8 . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 108.1 . . ?
C23C C22C C21C 110.7(3) . . ?
C23C C22C H22G 109.5 . . ?
C23C C22C H22H 109.5 . . ?
O24C C23C C22C 123.1(3) . . ?
O24C C23C O25C 123.2(3) . . ?
O25C C23C C22C 113.7(3) . . ?
C23C O25C H25C 109.5 . . ?
C27C N26C Fe1C 120.3(2) . . ?
C31C N26C Fe1C 120.6(2) . . ?
C31C N26C C27C 119.0(2) . . ?
N26C C27C C28C 123.0(3) . . ?
N26C C27C N32C 110.3(2) . . ?
C28C C27C N32C 126.7(3) . . ?
C27C C28C H28C 121.5 . . ?
C27C C28C C29C 117.0(3) . . ?
C29C C28C H28C 121.5 . . ?
C28C C29C C42C 116.2(3) . . ?
C30C C29C C28C 121.0(3) . . ?
C30C C29C C42C 122.7(3) . . ?
C29C C30C H30C 121.6 . . ?
C31C C30C C29C 116.8(3) . . ?
C31C C30C H30C 121.6 . . ?
N26C C31C C30C 123.2(3) . . ?
N26C C31C N37C 110.4(2) . . ?
C30C C31C N37C 126.4(3) . . ?
N33C N32C C27C 116.7(2) . . ?
C36C N32C C27C 132.2(3) . . ?
C36C N32C N33C 111.1(2) . . ?
N32C N33C Fe1C 112.64(18) . . ?
C34C N33C Fe1C 141.9(2) . . ?
C34C N33C N32C 105.2(3) . . ?
N33C C34C H34C 124.6 . . ?
N33C C34C C35C 110.8(3) . . ?
C35C C34C H34C 124.6 . . ?
C34C C35C H35C 126.9 . . ?
C36C C35C C34C 106.2(3) . . ?
C36C C35C H35C 126.9 . . ?
N32C C36C C35C 106.7(3) . . ?
N32C C36C H36C 126.6 . . ?
C35C C36C H36C 126.6 . . ?
N38C N37C C31C 116.8(2) . . ?
C41C N37C C31C 132.3(3) . . ?
C41C N37C N38C 111.0(2) . . ?
N37C N38C Fe1C 112.26(18) . . ?
C39C N38C Fe1C 142.2(2) . . ?
C39C N38C N37C 105.4(2) . . ?
N38C C39C H39C 124.6 . . ?
N38C C39C C40C 110.9(3) . . ?
C40C C39C H39C 124.6 . . ?
C39C C40C H40C 126.9 . . ?
C41C C40C C39C 106.2(3) . . ?
C41C C40C H40C 126.9 . . ?
N37C C41C C40C 106.6(3) . . ?
N37C C41C H41C 126.7 . . ?
C40C C41C H41C 126.7 . . ?
O43C C42C C29C 120.0(3) . . ?
O43C C42C N44C 122.9(3) . . ?
N44C C42C C29C 117.0(3) . . ?
C42C N44C H44C 119.7 . . ?
C42C N44C C45C 120.6(3) . . ?
C45C N44C H44C 119.7 . . ?
N44C C45C H45G 109.2 . . ?
N44C C45C H45H 109.2 . . ?
N44C C45C C46C 112.2(3) . . ?
H45G C45C H45H 107.9 . . ?
C46C C45C H45G 109.2 . . ?
C46C C45C H45H 109.2 . . ?
C45C C46C H46G 109.6 . . ?
C45C C46C H46H 109.6 . . ?
H46G C46C H46H 108.1 . . ?
C47C C46C C45C 110.3(3) . . ?
C47C C46C H46G 109.6 . . ?
C47C C46C H46H 109.6 . . ?
O48C C47C C46C 120.7(3) . . ?
O48C C47C O49C 123.5(3) . . ?
O49C C47C C46C 115.8(3) . . ?
C47C O49C H49C 109.5 . . ?
O52 Cl50 O51 109.60(19) . . ?
O52 Cl50 O53 110.7(2) . . ?
O52 Cl50 O54 108.94(19) . . ?
O53 Cl50 O51 108.5(2) . . ?
O53 Cl50 O54 109.7(2) . . ?
O54 Cl50 O51 109.4(2) . . ?
O57A Cl5A O56A 104.5(4) . . ?
O57A Cl5A O59A 115.3(5) . . ?
O58A Cl5A O56A 105.8(4) . . ?
O58A Cl5A O57A 114.6(5) . . ?
O58A Cl5A O59A 113.7(5) . . ?
O59A Cl5A O56A 101.0(4) . . ?
O56B Cl5B O57B 114.4(7) . . ?
O56B Cl5B O58B 115.1(8) . . ?
O56B Cl5B O59B 111.2(8) . . ?
O57B Cl5B O59B 98.9(7) . . ?
O58B Cl5B O57B 114.9(7) . . ?
O58B Cl5B O59B 99.9(7) . . ?
O61 Cl60 O62 108.43(17) . . ?
O63 Cl60 O61 110.30(18) . . ?
O63 Cl60 O62 109.06(17) . . ?
O63 Cl60 O64 109.59(17) . . ?
O64 Cl60 O61 109.26(18) . . ?
O64 Cl60 O62 110.18(18) . . ?
O67 Cl65 O66 109.17(16) . . ?
O67 Cl65 O69 111.1(2) . . ?
O68 Cl65 O66 109.65(17) . . ?
O68 Cl65 O67 109.46(18) . . ?
O68 Cl65 O69 108.72(18) . . ?
O69 Cl65 O66 108.72(17) . . ?
O71 Cl70 O72 106.91(19) . . ?
O73 Cl70 O71 110.5(2) . . ?
O73 Cl70 O72 109.12(18) . . ?
O74 Cl70 O71 110.1(2) . . ?
O74 Cl70 O72 109.0(2) . . ?
O74 Cl70 O73 111.0(2) . . ?
O76A Cl7A O78A 109.7(4) . . ?
O76A Cl7A O79A 111.5(4) . . ?
O77A Cl7A O76A 108.2(4) . . ?
O77A Cl7A O78A 110.8(4) . . ?
O77A Cl7A O79A 108.1(4) . . ?
O79A Cl7A O78A 108.5(4) . . ?
O77B Cl7B O76B 102.0(10) . . ?
O78B Cl7B O76B 108.6(10) . . ?
O78B Cl7B O77B 110.5(9) . . ?
O78B Cl7B O79B 113.5(10) . . ?
O79B Cl7B O76B 115.5(10) . . ?
O79B Cl7B O77B 106.1(10) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
N82 C81 C80 177.9(5) . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
N85 C84 C83 178.5(5) . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
N88 C87 C86 178.6(5) . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
N91 C90 C89 178.7(4) . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
N94 C93 C92 178.8(4) . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
N97 C96 C95 177.8(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N20A H20A O56A 0.88 2.14 2.961(5) 155.8 . yes
N20A H20A O56B 0.88 2.11 2.819(9) 137.1 . yes
O25A H25A O48B 0.84 1.80 2.637(4) 172.8 2_466 yes
O25A H25A O48D 0.84 1.86 2.693(2) 170.9 2_466 yes
N44A H44A O51 0.88 2.10 2.959(3) 165.2 . yes
O49A H49A O24C 0.84 1.83 2.666(3) 174.5 1_665 yes
N20B H20B O76B 0.88 1.70 2.520(12) 153.8 . yes
O25B H25B O48C 0.84 1.78 2.610(4) 169.4 2_865 yes
N20D H20D O43C 0.88 2.56 3.432(13) 171.7 2_765 yes
O25D H25D O48C 0.84 2.00 2.807(13) 161.2 2_865 yes
N44B H44B O19A 0.88 2.08 2.956(4) 174.6 2_566 yes
N44D H44D O64 0.88 1.88 2.554(16) 132.5 . yes
O49B H49B O24A 0.84 1.86 2.680(4) 163.2 2_466 yes
O49D H49D O24A 0.84 1.86 2.697(2) 174.7 2_466 yes
N20C H20C O43A 0.88 2.03 2.911(3) 175.5 1_545 yes
O25C H25C O48A 0.84 1.82 2.653(3) 175.0 1_445 yes
N44C H44C O19C 0.88 2.10 2.954(4) 162.1 1_655 yes
O49C H49C O24B 0.84 1.82 2.654(9) 172.5 2_865 yes
O49C H49C O24D 0.84 1.79 2.62(3) 167.7 2_865 yes

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 179.5(2) . . . . ?
Fe1A N2A C3A N8A -0.9(3) . . . . ?
Fe1A N2A C7A C6A -178.7(2) . . . . ?
Fe1A N2A C7A N13A 2.4(3) . . . . ?
Fe1A N9A C10A C11A -173.3(3) . . . . ?
Fe1A N14A C15A C16A 168.7(3) . . . . ?
Fe1A N26A C27A C28A -177.7(2) . . . . ?
Fe1A N26A C27A N32A 1.8(3) . . . . ?
Fe1A N26A C31A C30A -178.2(2) . . . . ?
Fe1A N26A C31A N37A 2.7(3) . . . . ?
Fe1A N33A C34A C35A 177.0(3) . . . . ?
Fe1A N38A C39A C40A 175.4(3) . . . . ?
N2A C3A C4A C5A 0.1(5) . . . . ?
N2A C3A N8A N9A 0.8(4) . . . . ?
N2A C3A N8A C12A -173.8(3) . . . . ?
N2A C7A N13A N14A -4.1(4) . . . . ?
N2A C7A N13A C17A 170.5(3) . . . . ?
C3A N2A C7A C6A 2.0(4) . . . . ?
C3A N2A C7A N13A -176.9(3) . . . . ?
C3A C4A C5A C6A 0.3(5) . . . . ?
C3A C4A C5A C18A 177.6(3) . . . . ?
C3A N8A N9A Fe1A -0.3(3) . . . . ?
C3A N8A N9A C10A -176.0(3) . . . . ?
C3A N8A C12A C11A 175.2(3) . . . . ?
C4A C3A N8A N9A -179.7(3) . . . . ?
C4A C3A N8A C12A 5.7(5) . . . . ?
C4A C5A C6A C7A 0.4(5) . . . . ?
C4A C5A C18A O19A -21.5(5) . . . . ?
C4A C5A C18A N20A 160.2(3) . . . . ?
C5A C6A C7A N2A -1.6(5) . . . . ?
C5A C6A C7A N13A 177.1(3) . . . . ?
C5A C18A N20A C21A 178.5(3) . . . . ?
C6A C5A C18A O19A 155.9(3) . . . . ?
C6A C5A C18A N20A -22.5(5) . . . . ?
C6A C7A N13A N14A 177.1(3) . . . . ?
C6A C7A N13A C17A -8.3(6) . . . . ?
C7A N2A C3A C4A -1.2(4) . . . . ?
C7A N2A C3A N8A 178.3(3) . . . . ?
C7A N13A N14A Fe1A 3.9(3) . . . . ?
C7A N13A N14A C15A 177.2(3) . . . . ?
C7A N13A C17A C16A -175.9(3) . . . . ?
N8A C3A C4A C5A -179.4(3) . . . . ?
N8A N9A C10A C11A 0.1(3) . . . . ?
N9A Fe1A N2A C3A 0.6(2) . . . . ?
N9A Fe1A N2A C7A -178.6(2) . . . . ?
N9A Fe1A N26A C27A -92.8(2) . . . . ?
N9A Fe1A N26A C31A 87.4(2) . . . . ?
N9A N8A C12A C11A 0.4(3) . . . . ?
N9A C10A C11A C12A 0.2(4) . . . . ?
C10A C11A C12A N8A -0.3(4) . . . . ?
C12A N8A N9A Fe1A 175.4(2) . . . . ?
C12A N8A N9A C10A -0.3(3) . . . . ?
N13A N14A C15A C16A -1.1(4) . . . . ?
N14A Fe1A N2A C3A 179.0(2) . . . . ?
N14A Fe1A N2A C7A -0.3(2) . . . . ?
N14A Fe1A N26A C27A 88.9(2) . . . . ?
N14A Fe1A N26A C31A -90.9(2) . . . . ?
N14A N13A C17A C16A -1.1(4) . . . . ?
N14A C15A C16A C17A 0.5(4) . . . . ?
C15A C16A C17A N13A 0.4(4) . . . . ?
C17A N13A N14A Fe1A -171.8(2) . . . . ?
C17A N13A N14A C15A 1.4(3) . . . . ?
C18A C5A C6A C7A -176.7(3) . . . . ?
C18A N20A C21A C22A 91.6(4) . . . . ?
O19A C18A N20A C21A 0.1(5) . . . . ?
N20A C21A C22A C23A 176.4(3) . . . . ?
C21A C22A C23A O24A 22.8(5) . . . . ?
C21A C22A C23A O25A -157.0(3) . . . . ?
N26A C27A C28A C29A -3.5(5) . . . . ?
N26A C27A N32A N33A -1.8(4) . . . . ?
N26A C27A N32A C36A 176.0(3) . . . . ?
N26A C31A N37A N38A -1.2(4) . . . . ?
N26A C31A N37A C41A 173.7(3) . . . . ?
C27A N26A C31A C30A 2.0(5) . . . . ?
C27A N26A C31A N37A -177.1(3) . . . . ?
C27A C28A C29A C30A 0.9(5) . . . . ?
C27A C28A C29A C42A 176.6(3) . . . . ?
C27A N32A N33A Fe1A 1.0(3) . . . . ?
C27A N32A N33A C34A 179.9(3) . . . . ?
C27A N32A C36A C35A -179.3(3) . . . . ?
C28A C27A N32A N33A 177.7(3) . . . . ?
C28A C27A N32A C36A -4.6(6) . . . . ?
C28A C29A C30A C31A 2.7(5) . . . . ?
C28A C29A C42A O43A -47.7(4) . . . . ?
C28A C29A C42A N44A 131.2(3) . . . . ?
C29A C30A C31A N26A -4.3(5) . . . . ?
C29A C30A C31A N37A 174.6(3) . . . . ?
C29A C42A N44A C45A -177.6(3) . . . . ?
C30A C29A C42A O43A 128.0(3) . . . . ?
C30A C29A C42A N44A -53.2(4) . . . . ?
C30A C31A N37A N38A 179.8(3) . . . . ?
C30A C31A N37A C41A -5.3(6) . . . . ?
C31A N26A C27A C28A 2.1(5) . . . . ?
C31A N26A C27A N32A -178.4(3) . . . . ?
C31A N37A N38A Fe1A -0.7(3) . . . . ?
C31A N37A N38A C39A 176.1(3) . . . . ?
C31A N37A C41A C40A -175.5(3) . . . . ?
N32A C27A C28A C29A 177.1(3) . . . . ?
N32A N33A C34A C35A -1.3(4) . . . . ?
N33A Fe1A N2A C3A -91.0(2) . . . . ?
N33A Fe1A N2A C7A 89.8(2) . . . . ?
N33A Fe1A N26A C27A -1.0(2) . . . . ?
N33A Fe1A N26A C31A 179.2(2) . . . . ?
N33A N32A C36A C35A -1.5(4) . . . . ?
N33A C34A C35A C36A 0.4(4) . . . . ?
C34A C35A C36A N32A 0.6(4) . . . . ?
C36A N32A N33A Fe1A -177.2(2) . . . . ?
C36A N32A N33A C34A 1.7(4) . . . . ?
N37A N38A C39A C40A 0.2(4) . . . . ?
N38A Fe1A N2A C3A 90.4(2) . . . . ?
N38A Fe1A N2A C7A -88.9(2) . . . . ?
N38A Fe1A N26A C27A 177.3(2) . . . . ?
N38A Fe1A N26A C31A -2.5(2) . . . . ?
N38A N37A C41A C40A -0.5(4) . . . . ?
N38A C39A C40A C41A -0.5(4) . . . . ?
C39A C40A C41A N37A 0.6(4) . . . . ?
C41A N37A N38A Fe1A -176.6(2) . . . . ?
C41A N37A N38A C39A 0.2(4) . . . . ?
C42A C29A C30A C31A -172.7(3) . . . . ?
C42A N44A C45A C46A -98.7(4) . . . . ?
O43A C42A N44A C45A 1.2(5) . . . . ?
N44A C45A C46A C47A -179.0(4) . . . . ?
C45A C46A C47A O48A -26.3(7) . . . . ?
C45A C46A C47A O49A 152.4(4) . . . . ?
Fe1B N2B C3B C4B 175.8(3) . . . . ?
Fe1B N2B C3B N8B -4.2(4) . . . . ?
Fe1B N2B C7B C6B -178.8(3) . . . . ?
Fe1B N2B C7B N13B 0.5(4) . . . . ?
Fe1B N9B C10B C11B 179.5(3) . . . . ?
Fe1B N14B C15B C16B -176.9(3) . . . . ?
Fe1B N26B C27B C28B -175.7(3) . . . . ?
Fe1B N26B C27B N32B 3.1(4) . . . . ?
Fe1B N26B C31B C30B 172.4(3) . . . . ?
Fe1B N26B C31B N37B -6.9(4) . . . . ?
Fe1B N33B C34B C35B 179.8(3) . . . . ?
Fe1B N38B C39B C40B -177.6(4) . . . . ?
N2B C3B C4B C5B 2.7(5) . . . . ?
N2B C3B N8B N9B 1.9(4) . . . . ?
N2B C3B N8B C12B -177.3(3) . . . . ?
N2B C7B N13B N14B -0.5(4) . . . . ?
N2B C7B N13B C17B -176.9(4) . . . . ?
C3B N2B C7B C6B -1.9(5) . . . . ?
C3B N2B C7B N13B 177.4(3) . . . . ?
C3B C4B C5B C6B -1.7(5) . . . . ?
C3B C4B C5B C18B -176.6(4) . . . . ?
C3B C4B C5B C18D 164.9(8) . . . . ?
C3B N8B N9B Fe1B 0.9(3) . . . . ?
C3B N8B N9B C10B -179.4(3) . . . . ?
C3B N8B C12B C11B 179.3(4) . . . . ?
C4B C3B N8B N9B -178.1(3) . . . . ?
C4B C3B N8B C12B 2.7(6) . . . . ?
C4B C5B C6B C7B -0.9(5) . . . . ?
C4B C5B C18B O19B 153.1(5) . . . . ?
C4B C5B C18B N20B -33.2(8) . . . . ?
C4B C5B C18D O19D -146.9(13) . . . . ?
C4B C5B C18D N20D 28.5(16) . . . . ?
C5B C6B C7B N2B 2.8(5) . . . . ?
C5B C6B C7B N13B -176.4(3) . . . . ?
C5B C18B N20B C21B -179.9(4) . . . . ?
C5B C18D N20D C21D 174.1(11) . . . . ?
C6B C5B C18B O19B -21.9(8) . . . . ?
C6B C5B C18B N20B 151.7(5) . . . . ?
C6B C5B C18D O19D 20.9(18) . . . . ?
C6B C5B C18D N20D -163.7(10) . . . . ?
C6B C7B N13B N14B 178.7(3) . . . . ?
C6B C7B N13B C17B 2.3(6) . . . . ?
C7B N2B C3B C4B -1.0(5) . . . . ?
C7B N2B C3B N8B 179.0(3) . . . . ?
C7B N13B N14B Fe1B 0.3(3) . . . . ?
C7B N13B N14B C15B -177.8(3) . . . . ?
C7B N13B C17B C16B 177.3(4) . . . . ?
N8B C3B C4B C5B -177.3(3) . . . . ?
N8B N9B C10B C11B 0.0(4) . . . . ?
N9B N8B C12B C11B 0.1(4) . . . . ?
N9B C10B C11B C12B 0.1(4) . . . . ?
C10B C11B C12B N8B -0.1(4) . . . . ?
C12B N8B N9B Fe1B -179.7(2) . . . . ?
C12B N8B N9B C10B 0.0(4) . . . . ?
N13B N14B C15B C16B 0.4(4) . . . . ?
N14B N13B C17B C16B 0.7(4) . . . . ?
N14B C15B C16B C17B 0.1(4) . . . . ?
C15B C16B C17B N13B -0.5(4) . . . . ?
C17B N13B N14B Fe1B 177.4(2) . . . . ?
C17B N13B N14B C15B -0.7(4) . . . . ?
C18B C5B C6B C7B 174.0(4) . . . . ?
C18B N20B C21B C22B 80.1(8) . . . . ?
O19B C18B N20B C21B -6.6(10) . . . . ?
N20B C21B C22B C23B -179.7(6) . . . . ?
C21B C22B C23B O24B 2.2(14) . . . . ?
C21B C22B C23B O25B -179.5(7) . . . . ?
C18D C5B C6B C7B -169.7(7) . . . . ?
C18D N20D C21D C22D 78(2) . . . . ?
O19D C18D N20D C21D -10(2) . . . . ?
N20D C21D C22D C23D 178.7(16) . . . . ?
C21D C22D C23D O24D -30(3) . . . . ?
C21D C22D C23D O25D 152(2) . . . . ?
N26B C27B C28B C29B 3.1(5) . . . . ?
N26B C27B N32B N33B -2.0(4) . . . . ?
N26B C27B N32B C36B 178.2(4) . . . . ?
N26B C31B N37B N38B 6.5(5) . . . . ?
N26B C31B N37B C41B -175.8(4) . . . . ?
C27B N26B C31B C30B -3.4(6) . . . . ?
C27B N26B C31B N37B 177.2(3) . . . . ?
C27B C28B C29B C30B -3.3(5) . . . . ?
C27B C28B C29B C42B 172.3(4) . . . . ?
C27B C28B C29B C42D 174.4(10) . . . . ?
C27B N32B N33B Fe1B 0.2(4) . . . . ?
C27B N32B N33B C34B -179.8(3) . . . . ?
C27B N32B C36B C35B 179.9(4) . . . . ?
C28B C27B N32B N33B 176.7(3) . . . . ?
C28B C27B N32B C36B -3.0(7) . . . . ?
C28B C29B C30B C31B 0.4(6) . . . . ?
C28B C29B C42B O43B -140.1(5) . . . . ?
C28B C29B C42B N44B 39.1(6) . . . . ?
C28B C29B C42D O43D -17(4) . . . . ?
C28B C29B C42D N44D 165.9(17) . . . . ?
C29B C30B C31B N26B 3.1(6) . . . . ?
C29B C30B C31B N37B -177.7(4) . . . . ?
C29B C42B N44B C45B -178.2(4) . . . . ?
C29B C42D N44D C45D 177.4(16) . . . . ?
C30B C29B C42B O43B 35.7(6) . . . . ?
C30B C29B C42B N44B -145.1(4) . . . . ?
C30B C29B C42D O43D 161(3) . . . . ?
C30B C29B C42D N44D -17(3) . . . . ?
C30B C31B N37B N38B -172.8(4) . . . . ?
C30B C31B N37B C41B 4.9(7) . . . . ?
C31B N26B C27B C28B 0.1(5) . . . . ?
C31B N26B C27B N32B 178.9(3) . . . . ?
C31B N37B N38B Fe1B -3.4(4) . . . . ?
C31B N37B N38B C39B 178.1(4) . . . . ?
C31B N37B C41B C40B -177.7(4) . . . . ?
N32B C27B C28B C29B -175.4(3) . . . . ?
N32B N33B C34B C35B -0.1(4) . . . . ?
N33B N32B C36B C35B 0.1(4) . . . . ?
N33B C34B C35B C36B 0.2(5) . . . . ?
C34B C35B C36B N32B -0.2(5) . . . . ?
C36B N32B N33B Fe1B -179.9(2) . . . . ?
C36B N32B N33B C34B 0.0(4) . . . . ?
N37B N38B C39B C40B 0.0(5) . . . . ?
N38B N37B C41B C40B 0.1(5) . . . . ?
N38B C39B C40B C41B 0.0(6) . . . . ?
C39B C40B C41B N37B -0.1(6) . . . . ?
C41B N37B N38B Fe1B 178.3(3) . . . . ?
C41B N37B N38B C39B -0.1(5) . . . . ?
C42B C29B C30B C31B -175.7(4) . . . . ?
C42B N44B C45B C46B -78.2(5) . . . . ?
O43B C42B N44B C45B 1.0(8) . . . . ?
N44B C45B C46B C47B -171.4(4) . . . . ?
C45B C46B C47B O48B 44.8(7) . . . . ?
C45B C46B C47B O49B -137.5(4) . . . . ?
C42D C29B C30B C31B -176.9(12) . . . . ?
C42D N44D C45D C46B 86(3) . . . . ?
O43D C42D N44D C45D -1(3) . . . . ?
C45D C46B C47B O48D 93.6(12) . . . . ?
C45D C46B C47B O49D -82.4(12) . . . . ?
C47B C46B C45D N44D 180.0(11) . . . . ?
Fe1C N2C C3C C4C 176.1(2) . . . . ?
Fe1C N2C C3C N8C -1.8(3) . . . . ?
Fe1C N2C C7C C6C -173.2(2) . . . . ?
Fe1C N2C C7C N13C 4.5(3) . . . . ?
Fe1C N9C C10C C11C 174.6(3) . . . . ?
Fe1C N14C C15C C16C 173.1(3) . . . . ?
Fe1C N26C C27C C28C -176.1(2) . . . . ?
Fe1C N26C C27C N32C 2.6(4) . . . . ?
Fe1C N26C C31C C30C 177.5(2) . . . . ?
Fe1C N26C C31C N37C -1.7(3) . . . . ?
Fe1C N33C C34C C35C 173.7(3) . . . . ?
Fe1C N38C C39C C40C 174.3(3) . . . . ?
N2C C3C C4C C5C -2.5(4) . . . . ?
N2C C3C N8C N9C -0.3(4) . . . . ?
N2C C3C N8C C12C 177.7(3) . . . . ?
N2C C7C N13C N14C -6.4(4) . . . . ?
N2C C7C N13C C17C 174.3(3) . . . . ?
C3C N2C C7C C6C 3.1(4) . . . . ?
C3C N2C C7C N13C -179.2(3) . . . . ?
C3C C4C C5C C6C 2.5(4) . . . . ?
C3C C4C C5C C18C -175.7(3) . . . . ?
C3C N8C N9C Fe1C 2.1(3) . . . . ?
C3C N8C N9C C10C 178.3(3) . . . . ?
C3C N8C C12C C11C -178.2(3) . . . . ?
C4C C3C N8C N9C -178.1(3) . . . . ?
C4C C3C N8C C12C -0.1(5) . . . . ?
C4C C5C C6C C7C 0.1(4) . . . . ?
C4C C5C C18C O19C 136.4(3) . . . . ?
C4C C5C C18C N20C -45.7(4) . . . . ?
C5C C6C C7C N2C -3.0(5) . . . . ?
C5C C6C C7C N13C 179.7(3) . . . . ?
C5C C18C N20C C21C -173.3(3) . . . . ?
C6C C5C C18C O19C -41.9(4) . . . . ?
C6C C5C C18C N20C 136.0(3) . . . . ?
C6C C7C N13C N14C 171.2(3) . . . . ?
C6C C7C N13C C17C -8.0(6) . . . . ?
C7C N2C C3C C4C -0.2(4) . . . . ?
C7C N2C C3C N8C -178.1(3) . . . . ?
C7C N13C N14C Fe1C 5.5(3) . . . . ?
C7C N13C N14C C15C -178.5(3) . . . . ?
C7C N13C C17C C16C 178.6(3) . . . . ?
N8C C3C C4C C5C 175.1(3) . . . . ?
N8C N9C C10C C11C 0.3(3) . . . . ?
N9C N8C C12C C11C -0.2(4) . . . . ?
N9C C10C C11C C12C -0.4(4) . . . . ?
C10C C11C C12C N8C 0.4(4) . . . . ?
C12C N8C N9C Fe1C -176.3(2) . . . . ?
C12C N8C N9C C10C -0.1(3) . . . . ?
N13C N14C C15C C16C -0.8(4) . . . . ?
N14C N13C C17C C16C -0.6(4) . . . . ?
N14C C15C C16C C17C 0.4(4) . . . . ?
C15C C16C C17C N13C 0.1(4) . . . . ?
C17C N13C N14C Fe1C -175.1(2) . . . . ?
C17C N13C N14C C15C 0.9(4) . . . . ?
C18C C5C C6C C7C 178.4(3) . . . . ?
C18C N20C C21C C22C -72.6(4) . . . . ?
O19C C18C N20C C21C 4.5(5) . . . . ?
N20C C21C C22C C23C -170.6(3) . . . . ?
C21C C22C C23C O24C 21.4(5) . . . . ?
C21C C22C C23C O25C -158.7(3) . . . . ?
N26C C27C C28C C29C -1.3(5) . . . . ?
N26C C27C N32C N33C -3.5(4) . . . . ?
N26C C27C N32C C36C 174.5(4) . . . . ?
N26C C31C N37C N38C -2.1(4) . . . . ?
N26C C31C N37C C41C 178.7(3) . . . . ?
C27C N26C C31C C30C 1.2(5) . . . . ?
C27C N26C C31C N37C -178.1(3) . . . . ?
C27C C28C C29C C30C 1.1(5) . . . . ?
C27C C28C C29C C42C 179.4(3) . . . . ?
C27C N32C N33C Fe1C 2.9(3) . . . . ?
C27C N32C N33C C34C 178.7(3) . . . . ?
C27C N32C C36C C35C -178.6(4) . . . . ?
C28C C27C N32C N33C 175.1(3) . . . . ?
C28C C27C N32C C36C -6.9(6) . . . . ?
C28C C29C C30C C31C 0.1(5) . . . . ?
C28C C29C C42C O43C -27.9(5) . . . . ?
C28C C29C C42C N44C 149.4(3) . . . . ?
C29C C30C C31C N26C -1.3(5) . . . . ?
C29C C30C C31C N37C 177.8(3) . . . . ?
C29C C42C N44C C45C -178.8(3) . . . . ?
C30C C29C C42C O43C 150.3(4) . . . . ?
C30C C29C C42C N44C -32.4(5) . . . . ?
C30C C31C N37C N38C 178.7(3) . . . . ?
C30C C31C N37C C41C -0.5(6) . . . . ?
C31C N26C C27C C28C 0.2(5) . . . . ?
C31C N26C C27C N32C 178.9(3) . . . . ?
C31C N37C N38C Fe1C 4.7(3) . . . . ?
C31C N37C N38C C39C -179.0(3) . . . . ?
C31C N37C C41C C40C 178.8(3) . . . . ?
N32C C27C C28C C29C -179.8(3) . . . . ?
N32C N33C C34C C35C 0.1(4) . . . . ?
N33C N32C C36C C35C -0.6(4) . . . . ?
N33C C34C C35C C36C -0.5(5) . . . . ?
C34C C35C C36C N32C 0.6(5) . . . . ?
C36C N32C N33C Fe1C -175.5(2) . . . . ?
C36C N32C N33C C34C 0.3(4) . . . . ?
N37C N38C C39C C40C -0.1(4) . . . . ?
N38C N37C C41C C40C -0.4(4) . . . . ?
N38C C39C C40C C41C -0.1(4) . . . . ?
C39C C40C C41C N37C 0.3(4) . . . . ?
C41C N37C N38C Fe1C -175.9(2) . . . . ?
C41C N37C N38C C39C 0.4(4) . . . . ?
C42C C29C C30C C31C -178.0(3) . . . . ?
C42C N44C C45C C46C -75.9(4) . . . . ?
O43C C42C N44C C45C -1.6(6) . . . . ?
N44C C45C C46C C47C 177.2(3) . . . . ?
C45C C46C C47C O48C -114.0(4) . . . . ?
C45C C46C C47C O49C 64.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
