# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_gr5
_database_code_depnum_ccdc_archive 'CCDC 2334712'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 Fe N12, 2(B F4)'
_chemical_formula_sum            'C39 H30 B2 F8 Fe N12'
_chemical_formula_weight         896.22
_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 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0017 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0186 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3512 0.8903 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.005(2)
_cell_length_b                   15.005(2)
_cell_length_c                   10.863(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2118.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41647
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41793
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         34.196
_diffrn_reflns_theta_min         1.608
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  MD2M-Maatel
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4492
_reflns_number_total             4790
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.100
_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)+(0.1917P)²+0.3016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2. Restrained distances
 F3-F4
 2.25 with sigma of 0.04
 F3-F5
 2.25 with sigma of 0.04
 F3-F6
 2.25 with sigma of 0.04
 F4-F5
 2.25 with sigma of 0.04
 F4-F6
 2.25 with sigma of 0.04
 F5-F6
 2.25 with sigma of 0.04
 B2-F5 \\sim B2-F4 \\sim B2-F3 \\sim B2-F6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(B2) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Fixed Sof: F5(0.333333) F4(0.333333) F3(0.333333) F6(0.333333) B2(0.333333)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C11(H11), C10(H10), C1(H1), C4(H4), C12(H12), C2(H2), C3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.333333 0.666667 0.65418(4) 0.04376(18) Uani 1 3 d S T P . .
F1 F 0.36103(15) 0.59615(14) 1.20492(17) 0.0758(5) Uani 1 1 d . . . . .
N3 N 0.33702(12) 0.51564(12) 0.84480(15) 0.0468(3) Uani 1 1 d . . . . .
H3 H 0.283(3) 0.508(3) 0.883(3) 0.070 Uiso 1 1 d . U . . .
N2 N 0.37106(12) 0.57781(12) 0.74699(15) 0.0454(3) Uani 1 1 d . . . . .
F2 F 0.333333 0.666667 1.0336(3) 0.0876(9) Uani 1 3 d S T P . .
N1 N 0.45427(13) 0.68629(13) 0.55466(16) 0.0499(3) Uani 1 1 d . . . . .
N4 N 0.42696(14) 0.28825(14) 1.06657(18) 0.0547(4) Uani 1 1 d . . . . .
C6 C 0.45041(15) 0.57006(15) 0.70123(18) 0.0503(4) Uani 1 1 d . . . . .
C5 C 0.50024(16) 0.63348(16) 0.59397(19) 0.0529(4) Uani 1 1 d . . . . .
C7 C 0.46634(17) 0.50046(17) 0.76989(19) 0.0545(4) Uani 1 1 d . . . . .
H7 H 0.516250 0.480208 0.756327 0.065 Uiso 1 1 calc R U . . .
C8 C 0.39293(15) 0.46770(15) 0.86215(19) 0.0499(4) Uani 1 1 d . . . . .
C9 C 0.37489(16) 0.39720(16) 0.96368(19) 0.0518(4) Uani 1 1 d . . . . .
C13 C 0.29880(18) 0.3714(2) 1.0530(2) 0.0615(5) Uani 1 1 d . . . . .
H13 H 0.256632 0.401984 1.051185 0.074 Uiso 1 1 calc R U . . .
C11 C 0.35045(18) 0.26059(18) 1.1465(2) 0.0588(5) Uani 1 1 d . . . . .
H11 H 0.340120 0.211086 1.207683 0.071 Uiso 1 1 calc R U . . .
C10 C 0.43829(15) 0.35400(15) 0.9759(2) 0.0523(4) Uani 1 1 d . . . . .
H10 H 0.491725 0.371979 0.917436 0.063 Uiso 1 1 calc R U . . .
C1 C 0.49365(18) 0.74600(18) 0.4536(2) 0.0578(4) Uani 1 1 d . . . . .
H1 H 0.461807 0.782792 0.423658 0.069 Uiso 1 1 calc R U . . .
C4 C 0.58592(19) 0.6404(2) 0.5370(2) 0.0634(5) Uani 1 1 d . . . . .
H4 H 0.616526 0.602600 0.567508 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2849(2) 0.3011(2) 1.1443(2) 0.0654(5) Uani 1 1 d . . . . .
H12 H 0.231930 0.280989 1.203870 0.078 Uiso 1 1 calc R U . . .
C2 C 0.5790(2) 0.7554(2) 0.3920(2) 0.0659(5) Uani 1 1 d . . . . .
H2 H 0.604409 0.797610 0.320813 0.079 Uiso 1 1 calc R U . . .
C3 C 0.6266(2) 0.7035(2) 0.4342(3) 0.0701(6) Uani 1 1 d . . . . .
H3A H 0.686063 0.710476 0.394204 0.084 Uiso 1 1 calc R U . . .
B1 B 0.333333 0.666667 1.1608(5) 0.0641(10) Uani 1 3 d S T P . .
F5 F 0.8690(7) 0.7923(7) 0.3544(9) 0.120(3) Uani 0.3333 1 d D U P . .
F4 F 0.7788(9) 0.8040(7) 0.1949(8) 0.130(3) Uani 0.3333 1 d D U P . .
F3 F 0.8270(7) 0.9125(8) 0.3484(11) 0.143(4) Uani 0.3333 1 d D U P . .
F6 F 0.9495(13) 0.9106(16) 0.2415(19) 0.270(10) Uani 0.3333 1 d D U P . .
B2 B 0.8511(9) 0.8494(10) 0.2790(12) 0.101(4) Uani 0.3333 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.9671(15) 3_565 ?
Fe1 N2 1.9671(16) 2_665 ?
Fe1 N2 1.9671(15) . ?
Fe1 N1 2.0035(17) 3_565 ?
Fe1 N1 2.0035(17) . ?
Fe1 N1 2.0035(17) 2_665 ?
F1 B1 1.401(2) . ?
N3 H3 0.86(4) . ?
N3 N2 1.335(2) . ?
N3 C8 1.364(2) . ?
N2 C6 1.348(2) . ?
F2 B1 1.381(6) . ?
N1 C5 1.354(3) . ?
N1 C1 1.352(3) . ?
N4 C11 1.329(3) . ?
N4 C10 1.344(3) . ?
C6 C5 1.453(3) . ?
C6 C7 1.398(3) . ?
C5 C4 1.383(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 C9 1.457(3) . ?
C9 C13 1.398(3) . ?
C9 C10 1.400(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(4) . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.372(4) . ?
C3 H3A 0.9500 . ?
F5 B2 1.308(11) . ?
F4 B2 1.317(12) . ?
F3 B2 1.393(12) . ?
F6 B2 1.353(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 96.08(6) 3_565 2_665 ?
N2 Fe1 N2 96.08(6) 3_565 . ?
N2 Fe1 N2 96.08(6) 2_665 . ?
N2 Fe1 N1 172.81(6) 2_665 3_565 ?
N2 Fe1 N1 80.20(7) . . ?
N2 Fe1 N1 172.81(6) 3_565 . ?
N2 Fe1 N1 90.45(7) . 3_565 ?
N2 Fe1 N1 90.45(7) 3_565 2_665 ?
N2 Fe1 N1 90.45(7) 2_665 . ?
N2 Fe1 N1 80.20(7) 2_665 2_665 ?
N2 Fe1 N1 172.81(7) . 2_665 ?
N2 Fe1 N1 80.20(7) 3_565 3_565 ?
N1 Fe1 N1 93.62(7) 2_665 . ?
N1 Fe1 N1 93.63(7) 3_565 . ?
N1 Fe1 N1 93.62(7) 2_665 3_565 ?
N2 N3 H3 119(2) . . ?
N2 N3 C8 110.92(15) . . ?
C8 N3 H3 130(2) . . ?
N3 N2 Fe1 137.91(12) . . ?
N3 N2 C6 106.20(15) . . ?
C6 N2 Fe1 115.81(13) . . ?
C5 N1 Fe1 115.65(13) . . ?
C1 N1 Fe1 126.82(15) . . ?
C1 N1 C5 117.53(18) . . ?
C11 N4 C10 118.72(18) . . ?
N2 C6 C5 115.27(17) . . ?
N2 C6 C7 110.86(17) . . ?
C7 C6 C5 133.87(18) . . ?
N1 C5 C6 112.97(17) . . ?
N1 C5 C4 122.8(2) . . ?
C4 C5 C6 124.2(2) . . ?
C6 C7 H7 127.8 . . ?
C8 C7 C6 104.39(16) . . ?
C8 C7 H7 127.8 . . ?
N3 C8 C7 107.62(17) . . ?
N3 C8 C9 123.20(17) . . ?
C7 C8 C9 129.17(17) . . ?
C13 C9 C8 123.82(17) . . ?
C13 C9 C10 117.12(19) . . ?
C10 C9 C8 119.04(18) . . ?
C9 C13 H13 120.0 . . ?
C12 C13 C9 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
N4 C11 H11 118.6 . . ?
N4 C11 C12 122.8(2) . . ?
C12 C11 H11 118.6 . . ?
N4 C10 C9 122.94(19) . . ?
N4 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(2) . . ?
C2 C1 H1 118.9 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C13 C12 C11 118.4(2) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 H3A 120.7 . . ?
F1 B1 F1 108.9(2) 2_665 . ?
F1 B1 F1 108.9(2) 3_565 . ?
F1 B1 F1 108.9(2) 3_565 2_665 ?
F2 B1 F1 110.0(2) . . ?
F2 B1 F1 110.0(2) . 3_565 ?
F2 B1 F1 110.0(2) . 2_665 ?
F5 B2 F4 118.7(12) . . ?
F5 B2 F3 108.4(10) . . ?
F5 B2 F6 97.0(13) . . ?
F4 B2 F3 107.5(10) . . ?
F4 B2 F6 118.6(14) . . ?
F6 B2 F3 105.5(13) . . ?

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 C6 C5 3.5(2) . . . . ?
Fe1 N2 C6 C7 -176.40(14) . . . . ?
Fe1 N1 C5 C6 1.2(2) . . . . ?
Fe1 N1 C5 C4 -178.58(19) . . . . ?
Fe1 N1 C1 C2 179.10(19) . . . . ?
N3 N2 C6 C5 -179.17(17) . . . . ?
N3 N2 C6 C7 0.9(2) . . . . ?
N3 C8 C9 C13 0.2(3) . . . . ?
N3 C8 C9 C10 -178.15(19) . . . . ?
N2 N3 C8 C7 -0.4(2) . . . . ?
N2 N3 C8 C9 178.46(18) . . . . ?
N2 C6 C5 N1 -3.1(3) . . . . ?
N2 C6 C5 C4 176.8(2) . . . . ?
N2 C6 C7 C8 -1.2(2) . . . . ?
N1 C5 C4 C3 -0.5(4) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
N4 C11 C12 C13 1.5(4) . . . . ?
C6 C5 C4 C3 179.7(2) . . . . ?
C6 C7 C8 N3 0.9(2) . . . . ?
C6 C7 C8 C9 -177.8(2) . . . . ?
C5 N1 C1 C2 -1.0(3) . . . . ?
C5 C6 C7 C8 179.0(2) . . . . ?
C5 C4 C3 C2 -1.0(4) . . . . ?
C7 C6 C5 N1 176.8(2) . . . . ?
C7 C6 C5 C4 -3.4(4) . . . . ?
C7 C8 C9 C13 178.8(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 N3 N2 Fe1 176.11(15) . . . . ?
C8 N3 N2 C6 -0.3(2) . . . . ?
C8 C9 C13 C12 178.0(2) . . . . ?
C8 C9 C10 N4 -179.90(19) . . . . ?
C9 C13 C12 C11 2.2(4) . . . . ?
C13 C9 C10 N4 1.7(3) . . . . ?
C11 N4 C10 C9 1.9(3) . . . . ?
C10 N4 C11 C12 -3.6(4) . . . . ?
C10 C9 C13 C12 -3.7(4) . . . . ?
C1 N1 C5 C6 -178.63(19) . . . . ?
C1 N1 C5 C4 1.5(3) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_final
_database_code_depnum_ccdc_archive 'CCDC 2334713'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 Fe N12, 2(B F4)'
_chemical_formula_sum            'C39 H30 B2 F8 Fe N12'
_chemical_formula_weight         896.22
_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 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0017 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0186 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3512 0.8903 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.172(2)
_cell_length_b                   15.172(2)
_cell_length_c                   11.087(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2210.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14673
_cell_measurement_temperature    280
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      1.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34265
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         28.645
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      280
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  MD2M-Maatel
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2993
_reflns_number_total             3309
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.084
_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)+(0.1893P)²+0.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2312
_refine_special_details          
;
 All non-hydrogens were refined anisotropically.
 Hydrogens were placed geometrically on their carrier atom and refined
 with a riding model, where possible. Hydrogens on the N3 atom was
 found in a difference Fourier map
 and refined with their thermal paremeter 1.5 times of their atom
 carrier.
;

_vrf_PLAT029_final               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low 0.949 Why?  
RESPONSE: Data were acquired at a synchrotron beamline dedicated 
to protein crystallography, which only allows high accuracy omega scans.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2. Restrained distances
 B2-F3
 1.4 with sigma of 0.02
 B2-F4
 1.4 with sigma of 0.02
 B2-F5
 1.4 with sigma of 0.02
 B2-F6
 1.4 with sigma of 0.02
 F3-F4
 2.25 with sigma of 0.04
 F3-F5
 2.25 with sigma of 0.04
 F3-F6
 2.25 with sigma of 0.04
 F4-F5
 2.25 with sigma of 0.04
 F4-F6
 2.25 with sigma of 0.04
 F5-F6
 2.25 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(B2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Fixed Sof: F3(0.333333) B2(0.333333) F4(0.333333) F5(0.333333) F6(0.333333)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C13(H13), C10(H10), C1(H1), C11(H11), C4(H4), C2(H2), C3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.333333 0.666667 0.84227(4) 0.0808(3) Uani 1 3 d S T P . .
N2 N 0.37120(13) 0.57133(13) 0.74837(18) 0.0856(4) Uani 1 1 d . . . . .
N3 N 0.33880(14) 0.51049(14) 0.65117(18) 0.0875(5) Uani 1 1 d . . . . .
H3 H 0.280(3) 0.491(3) 0.613(3) 0.131 Uiso 1 1 d . U . . .
N1 N 0.45746(15) 0.67651(16) 0.9442(2) 0.0975(5) Uani 1 1 d . . . . .
F2 F 0.3572(2) 0.5957(2) 0.2943(2) 0.1590(9) Uani 1 1 d . . . . .
N4 N 0.42478(18) 0.28506(16) 0.4324(2) 0.1033(6) Uani 1 1 d . . . . .
C6 C 0.44935(16) 0.56343(17) 0.7933(2) 0.0906(5) Uani 1 1 d . . . . .
F1 F 0.333333 0.666667 0.4595(4) 0.1789(18) Uani 1 3 d S T P . .
C5 C 0.50009(18) 0.6247(2) 0.8982(2) 0.0984(6) Uani 1 1 d . . . . .
C9 C 0.37580(18) 0.39453(18) 0.5338(2) 0.0938(6) Uani 1 1 d . . . . .
C7 C 0.46588(19) 0.4956(2) 0.7244(2) 0.0986(6) Uani 1 1 d . . . . .
H7 H 0.514635 0.476483 0.736916 0.118 Uiso 1 1 calc R U . . .
C8 C 0.39407(17) 0.46340(18) 0.6339(2) 0.0922(6) Uani 1 1 d . . . . .
C12 C 0.3503(2) 0.2615(2) 0.3525(3) 0.1080(7) Uani 1 1 d . . . . .
H12 H 0.340436 0.214878 0.292177 0.130 Uiso 1 1 calc R U . . .
C13 C 0.43629(18) 0.34913(17) 0.5205(2) 0.0949(6) Uani 1 1 d . . . . .
H13 H 0.487506 0.364923 0.576773 0.114 Uiso 1 1 calc R U . . .
C10 C 0.3027(2) 0.3717(3) 0.4480(3) 0.1159(9) Uani 1 1 d . . . . .
H10 H 0.262731 0.402257 0.451256 0.139 Uiso 1 1 calc R U . . .
C1 C 0.5006(3) 0.7340(3) 1.0417(3) 0.1191(9) Uani 1 1 d . . . . .
H1 H 0.471858 0.770647 1.073359 0.143 Uiso 1 1 calc R U . . .
C11 C 0.2873(2) 0.3026(3) 0.3548(3) 0.1236(10) Uani 1 1 d . . . . .
H11 H 0.236754 0.285297 0.297186 0.148 Uiso 1 1 calc R U . . .
C4 C 0.5865(2) 0.6298(3) 0.9480(3) 0.1252(10) Uani 1 1 d . . . . .
H4 H 0.614961 0.593394 0.914777 0.150 Uiso 1 1 calc R U . . .
B1 B 0.333333 0.666667 0.3367(5) 0.1101(15) Uani 1 3 d S T P . .
C2 C 0.5860(3) 0.7421(3) 1.0984(4) 0.1431(13) Uani 1 1 d . . . . .
H2 H 0.612569 0.781337 1.167560 0.172 Uiso 1 1 calc R U . . .
C3 C 0.6295(3) 0.6911(4) 1.0496(4) 0.1448(13) Uani 1 1 d . . . . .
H3A H 0.688085 0.696893 1.083938 0.174 Uiso 1 1 calc R U . . .
F3 F 0.2191(11) 0.1991(10) 0.6920(13) 0.224(5) Uani 0.3333 1 d D U P . .
B2 B 0.1522(12) 0.1571(12) 0.7699(13) 0.146(4) Uani 0.3333 1 d D U P . .
F4 F 0.1237(12) 0.2047(12) 0.8481(13) 0.240(5) Uani 0.3333 1 d D U P . .
F5 F 0.1661(11) 0.0876(11) 0.8289(16) 0.244(6) Uani 0.3333 1 d D U P . .
F6 F 0.0734(16) 0.1163(15) 0.687(2) 0.335(9) Uani 0.3333 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.0825(18) 3_565 ?
Fe1 N2 2.0825(18) 2_665 ?
Fe1 N2 2.0825(18) . ?
Fe1 N1 2.136(2) 3_565 ?
Fe1 N1 2.136(2) . ?
Fe1 N1 2.136(2) 2_665 ?
N2 N3 1.342(3) . ?
N2 C6 1.346(3) . ?
N3 H3 0.90(4) . ?
N3 C8 1.360(3) . ?
N1 C5 1.344(4) . ?
N1 C1 1.337(4) . ?
F2 B1 1.378(3) . ?
N4 C12 1.336(4) . ?
N4 C13 1.326(3) . ?
C6 C5 1.446(4) . ?
C6 C7 1.402(4) . ?
F1 B1 1.362(7) . ?
C5 C4 1.389(4) . ?
C9 C8 1.453(4) . ?
C9 C13 1.404(3) . ?
C9 C10 1.368(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(4) . ?
C13 H13 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.405(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(5) . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.397(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(7) . ?
C3 H3A 0.9300 . ?
F3 B2 1.239(14) . ?
B2 F4 1.332(15) . ?
B2 F5 1.343(15) . ?
B2 F6 1.384(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 97.19(7) 3_565 2_665 ?
N2 Fe1 N2 97.19(7) 3_565 . ?
N2 Fe1 N2 97.19(7) 2_665 . ?
N2 Fe1 N1 169.60(8) 2_665 3_565 ?
N2 Fe1 N1 76.90(8) . . ?
N2 Fe1 N1 169.60(8) 3_565 . ?
N2 Fe1 N1 92.08(8) . 3_565 ?
N2 Fe1 N1 92.08(8) 3_565 2_665 ?
N2 Fe1 N1 92.08(8) 2_665 . ?
N2 Fe1 N1 76.90(8) 2_665 2_665 ?
N2 Fe1 N1 169.60(8) . 2_665 ?
N2 Fe1 N1 76.90(8) 3_565 3_565 ?
N1 Fe1 N1 94.62(8) 2_665 . ?
N1 Fe1 N1 94.62(8) 3_565 . ?
N1 Fe1 N1 94.61(8) 2_665 3_565 ?
N3 N2 Fe1 138.23(14) . . ?
N3 N2 C6 105.80(18) . . ?
C6 N2 Fe1 115.97(16) . . ?
N2 N3 H3 124(2) . . ?
N2 N3 C8 111.36(19) . . ?
C8 N3 H3 123(2) . . ?
C5 N1 Fe1 115.08(17) . . ?
C1 N1 Fe1 126.9(2) . . ?
C1 N1 C5 117.8(3) . . ?
C13 N4 C12 117.9(2) . . ?
N2 C6 C5 116.8(2) . . ?
N2 C6 C7 110.6(2) . . ?
C7 C6 C5 132.6(2) . . ?
N1 C5 C6 115.1(2) . . ?
N1 C5 C4 122.3(3) . . ?
C4 C5 C6 122.7(3) . . ?
C13 C9 C8 119.8(2) . . ?
C10 C9 C8 123.5(2) . . ?
C10 C9 C13 116.7(2) . . ?
C6 C7 H7 127.5 . . ?
C8 C7 C6 104.90(19) . . ?
C8 C7 H7 127.5 . . ?
N3 C8 C9 122.6(2) . . ?
N3 C8 C7 107.3(2) . . ?
C7 C8 C9 130.1(2) . . ?
N4 C12 H12 118.2 . . ?
N4 C12 C11 123.5(3) . . ?
C11 C12 H12 118.2 . . ?
N4 C13 C9 123.9(2) . . ?
N4 C13 H13 118.0 . . ?
C9 C13 H13 118.0 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(4) . . ?
C2 C1 H1 118.2 . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C5 C4 H4 121.0 . . ?
C5 C4 C3 118.1(4) . . ?
C3 C4 H4 121.0 . . ?
F2 B1 F2 109.0(3) 2_665 . ?
F2 B1 F2 109.0(3) 3_565 . ?
F2 B1 F2 109.0(3) 3_565 2_665 ?
F1 B1 F2 109.9(3) . . ?
F1 B1 F2 109.9(3) . 3_565 ?
F1 B1 F2 109.9(3) . 2_665 ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 H2 121.1 . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
F3 B2 F4 125.4(16) . . ?
F3 B2 F5 109.5(14) . . ?
F3 B2 F6 94.0(15) . . ?
F4 B2 F5 109.2(13) . . ?
F4 B2 F6 103.4(15) . . ?
F5 B2 F6 114.3(15) . . ?

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 N3 C8 -178.54(17) . . . . ?
Fe1 N2 C6 C5 -2.3(3) . . . . ?
Fe1 N2 C6 C7 178.58(16) . . . . ?
Fe1 N1 C5 C6 -5.3(3) . . . . ?
Fe1 N1 C5 C4 174.7(3) . . . . ?
Fe1 N1 C1 C2 -175.2(3) . . . . ?
N2 N3 C8 C9 -179.0(2) . . . . ?
N2 N3 C8 C7 -0.1(3) . . . . ?
N2 C6 C5 N1 5.1(3) . . . . ?
N2 C6 C5 C4 -174.9(3) . . . . ?
N2 C6 C7 C8 0.6(3) . . . . ?
N3 N2 C6 C5 178.41(19) . . . . ?
N3 N2 C6 C7 -0.7(3) . . . . ?
N1 C5 C4 C3 0.1(5) . . . . ?
N1 C1 C2 C3 2.0(6) . . . . ?
N4 C12 C11 C10 -0.9(6) . . . . ?
C6 N2 N3 C8 0.5(2) . . . . ?
C6 C5 C4 C3 -179.8(3) . . . . ?
C6 C7 C8 N3 -0.3(3) . . . . ?
C6 C7 C8 C9 178.4(2) . . . . ?
C5 N1 C1 C2 -0.7(5) . . . . ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C5 C4 C3 C2 1.2(7) . . . . ?
C9 C10 C11 C12 -1.6(6) . . . . ?
C7 C6 C5 N1 -176.0(3) . . . . ?
C7 C6 C5 C4 4.0(5) . . . . ?
C8 C9 C13 N4 179.6(2) . . . . ?
C8 C9 C10 C11 -178.5(3) . . . . ?
C12 N4 C13 C9 -0.9(4) . . . . ?
C13 N4 C12 C11 2.1(5) . . . . ?
C13 C9 C8 N3 179.4(2) . . . . ?
C13 C9 C8 C7 0.8(4) . . . . ?
C13 C9 C10 C11 2.7(5) . . . . ?
C10 C9 C8 N3 0.6(4) . . . . ?
C10 C9 C8 C7 -178.0(3) . . . . ?
C10 C9 C13 N4 -1.5(4) . . . . ?
C1 N1 C5 C6 179.6(2) . . . . ?
C1 N1 C5 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_da370_300heating_0m
_database_code_depnum_ccdc_archive 'CCDC 2353507'
loop_
_audit_author_name
_audit_author_address
'David Aguila'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 Fe N12, 2(B F4)'
_chemical_formula_sum            'C39 H30 B2 F8 Fe N12'
_chemical_formula_weight         896.22
_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 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0017 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0186 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3512 0.8902 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.1790(4)
_cell_length_b                   15.1790(4)
_cell_length_c                   11.1228(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2219.38(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    300
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1801 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.7714.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.077
_diffrn_reflns_theta_max         22.077
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  MD2M-Maatel
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1516
_reflns_number_total             1719
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.143
_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)+(0.1952P)²+0.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2376
_refine_special_details          
;
 All non-hydrogens were refined anisotropically.
 Hydrogens were placed geometrically on their carrier atom and refined
 with a riding model, where possible. Hydrogens on the N3 atom was
 found in a difference Fourier map
 and refined with their thermal paremeter 1.5 times of their atom
 carrier.
;
_vrf_THETM01_da370_300heating_0m 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550.
RESPONSE: This is due to very weak diffraction of the crystals available.
Visual inspection of the diffraction pattern showed a sharp decline in 
observed spots at resolutions greater than 1 A and the data were cut
at 0.97 angstrom resolution.
;
_vrf_PLAT088_da370_300heating_0m 
;
PROBLEM: Poor Data / Parameter Ratio 7.81 Note.
RESPONSE: This is due to very weak diffraction of the crystals available.
Visual inspection of the diffraction pattern showed a sharp decline in 
observed spots at resolutions greater than 1 A and the data were cut
at 0.97 angstrom resolution.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2. Restrained distances
 B2-F3
 1.4 with sigma of 0.02
 B2-F4
 1.4 with sigma of 0.02
 B2-F5
 1.4 with sigma of 0.02
 B2-F6
 1.4 with sigma of 0.02
 F3-F4
 2.25 with sigma of 0.04
 F3-F5
 2.25 with sigma of 0.04
 F3-F6
 2.25 with sigma of 0.04
 F4-F5
 2.25 with sigma of 0.04
 F4-F6
 2.25 with sigma of 0.04
 F5-F6
 2.25 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(B2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Fixed Sof: F5(0.333333) B2(0.333333) F3(0.333333) F4(0.333333) F6(0.333333)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C11(H11), C10(H10), C1(H1), C12(H12), C4(H4), C2(H2), C3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.333333 0.666667 0.84191(8) 0.1018(6) Uani 1 3 d S T P . .
N2 N 0.4299(2) 0.6282(2) 0.7476(3) 0.1039(10) Uani 1 1 d . . . . .
N3 N 0.4908(3) 0.6612(3) 0.6513(3) 0.1093(10) Uani 1 1 d . . . . .
H3 H 0.507(4) 0.728(5) 0.611(5) 0.164 Uiso 1 1 d . U . . .
N1 N 0.3249(3) 0.5412(3) 0.9435(3) 0.1175(11) Uani 1 1 d . . . . .
F2 F 0.4053(3) 0.6441(4) 0.2926(4) 0.1922(16) Uani 1 1 d . . . . .
F1 F 0.333333 0.666667 0.4535(6) 0.216(3) Uani 1 3 d S T P . .
C6 C 0.4377(3) 0.5505(3) 0.7905(4) 0.1130(13) Uani 1 1 d . . . . .
N4 N 0.7152(3) 0.5748(3) 0.4327(4) 0.1278(13) Uani 1 1 d . . . . .
C8 C 0.5382(3) 0.6051(3) 0.6329(4) 0.1107(12) Uani 1 1 d . . . . .
C9 C 0.6059(3) 0.6238(3) 0.5347(4) 0.1151(13) Uani 1 1 d . . . . .
C5 C 0.3757(4) 0.4991(3) 0.8970(4) 0.1182(13) Uani 1 1 d . . . . .
C7 C 0.5046(4) 0.5340(4) 0.7241(4) 0.1189(14) Uani 1 1 d . . . . .
H7 H 0.523304 0.485157 0.737794 0.143 Uiso 1 1 calc R U . . .
C13 C 0.7394(4) 0.6505(4) 0.3519(5) 0.1343(16) Uani 1 1 d . . . . .
H13 H 0.785958 0.660935 0.291457 0.161 Uiso 1 1 calc R U . . .
C11 C 0.6286(5) 0.6971(4) 0.4472(5) 0.1403(17) Uani 1 1 d . . . . .
H11 H 0.597269 0.736375 0.449634 0.168 Uiso 1 1 calc R U . . .
C10 C 0.6514(3) 0.5641(3) 0.5202(4) 0.1158(13) Uani 1 1 d . . . . .
H10 H 0.635679 0.512862 0.576338 0.139 Uiso 1 1 calc R U . . .
B1 B 0.333333 0.666667 0.3379(9) 0.139(4) Uani 1 3 d S T P . .
C1 C 0.2698(4) 0.4979(4) 1.0419(5) 0.1416(18) Uani 1 1 d . . . . .
H1 H 0.235205 0.527659 1.076484 0.170 Uiso 1 1 calc R U . . .
C12 C 0.6970(5) 0.7127(4) 0.3565(5) 0.154(2) Uani 1 1 d . . . . .
H12 H 0.714217 0.763823 0.299857 0.185 Uiso 1 1 calc R U . . .
C4 C 0.3710(5) 0.4130(4) 0.9462(5) 0.1482(18) Uani 1 1 d . . . . .
H4 H 0.407509 0.384765 0.912981 0.178 Uiso 1 1 calc R U . . .
C2 C 0.2608(6) 0.4136(6) 1.0946(6) 0.167(2) Uani 1 1 d . . . . .
H2 H 0.221166 0.386439 1.163061 0.201 Uiso 1 1 calc R U . . .
C3 C 0.3102(6) 0.3704(6) 1.0462(7) 0.174(2) Uani 1 1 d . . . . .
H3A H 0.303702 0.311334 1.079745 0.209 Uiso 1 1 calc R U . . .
F5 F 0.2095(15) 0.2266(17) 1.3010(16) 0.268(8) Uani 0.3333 1 d D U P . .
B2 B 0.1583(17) 0.1515(16) 1.2322(18) 0.156(7) Uani 0.3333 1 d D U P . .
F3 F 0.0891(17) 0.1662(18) 1.169(2) 0.305(10) Uani 0.3333 1 d D U P . .
F4 F 0.202(2) 0.122(2) 1.144(2) 0.338(12) Uani 0.3333 1 d D U P . .
F6 F 0.115(2) 0.068(2) 1.305(3) 0.379(13) Uani 0.3333 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.109(3) 2_665 ?
Fe1 N2 2.109(3) 3_565 ?
Fe1 N2 2.109(3) . ?
Fe1 N1 2.163(4) 2_665 ?
Fe1 N1 2.163(4) . ?
Fe1 N1 2.163(4) 3_565 ?
N2 N3 1.338(4) . ?
N2 C6 1.330(5) . ?
N3 H3 1.02(6) . ?
N3 C8 1.377(5) . ?
N1 C5 1.329(6) . ?
N1 C1 1.334(6) . ?
F2 B1 1.393(5) . ?
F1 B1 1.286(11) . ?
C6 C5 1.470(6) . ?
C6 C7 1.377(6) . ?
N4 C13 1.357(6) . ?
N4 C10 1.325(6) . ?
C8 C9 1.429(6) . ?
C8 C7 1.379(6) . ?
C9 C11 1.385(7) . ?
C9 C10 1.397(6) . ?
C5 C4 1.385(7) . ?
C7 H7 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.384(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(7) . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.350(9) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.382(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.331(10) . ?
C3 H3A 0.9300 . ?
F5 B2 1.267(16) . ?
B2 F3 1.370(17) . ?
B2 F4 1.375(17) . ?
B2 F6 1.360(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 97.41(12) 2_665 3_565 ?
N2 Fe1 N2 97.42(12) 2_665 . ?
N2 Fe1 N2 97.42(11) 3_565 . ?
N2 Fe1 N1 169.02(13) 3_565 2_665 ?
N2 Fe1 N1 76.05(14) . . ?
N2 Fe1 N1 169.03(13) 2_665 . ?
N2 Fe1 N1 92.22(13) . 2_665 ?
N2 Fe1 N1 92.22(13) 2_665 3_565 ?
N2 Fe1 N1 92.22(13) 3_565 . ?
N2 Fe1 N1 76.05(14) 3_565 3_565 ?
N2 Fe1 N1 169.03(14) . 3_565 ?
N2 Fe1 N1 76.05(14) 2_665 2_665 ?
N1 Fe1 N1 95.19(13) 3_565 . ?
N1 Fe1 N1 95.19(13) 2_665 . ?
N1 Fe1 N1 95.19(13) 3_565 2_665 ?
N3 N2 Fe1 137.7(3) . . ?
C6 N2 Fe1 116.7(3) . . ?
C6 N2 N3 105.6(3) . . ?
N2 N3 H3 120(3) . . ?
N2 N3 C8 111.3(4) . . ?
C8 N3 H3 127(3) . . ?
C5 N1 Fe1 115.3(3) . . ?
C5 N1 C1 117.0(4) . . ?
C1 N1 Fe1 127.5(4) . . ?
N2 C6 C5 116.3(4) . . ?
N2 C6 C7 111.6(4) . . ?
C7 C6 C5 132.1(4) . . ?
C10 N4 C13 117.5(4) . . ?
N3 C8 C9 122.5(4) . . ?
N3 C8 C7 105.8(4) . . ?
C7 C8 C9 131.8(4) . . ?
C11 C9 C8 124.2(4) . . ?
C11 C9 C10 115.8(4) . . ?
C10 C9 C8 119.9(4) . . ?
N1 C5 C6 115.4(4) . . ?
N1 C5 C4 122.1(5) . . ?
C4 C5 C6 122.5(5) . . ?
C6 C7 C8 105.7(4) . . ?
C6 C7 H7 127.2 . . ?
C8 C7 H7 127.2 . . ?
N4 C13 H13 118.9 . . ?
N4 C13 C12 122.1(5) . . ?
C12 C13 H13 118.9 . . ?
C9 C11 H11 119.5 . . ?
C12 C11 C9 120.9(5) . . ?
C12 C11 H11 119.5 . . ?
N4 C10 C9 125.0(4) . . ?
N4 C10 H10 117.5 . . ?
C9 C10 H10 117.5 . . ?
F2 B1 F2 107.7(5) 2_665 . ?
F2 B1 F2 107.7(5) 2_665 3_565 ?
F2 B1 F2 107.7(5) 3_565 . ?
F1 B1 F2 111.2(4) . . ?
F1 B1 F2 111.2(4) . 2_665 ?
F1 B1 F2 111.2(4) . 3_565 ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.3(6) . . ?
C2 C1 H1 117.8 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.5(5) . . ?
C11 C12 H12 120.8 . . ?
C5 C4 H4 121.1 . . ?
C3 C4 C5 117.8(6) . . ?
C3 C4 H4 121.1 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 H2 120.8 . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3A 119.9 . . ?
F5 B2 F3 109.8(18) . . ?
F5 B2 F4 123(2) . . ?
F5 B2 F6 105.7(19) . . ?
F3 B2 F4 102.9(17) . . ?
F6 B2 F3 114(2) . . ?
F6 B2 F4 101.9(19) . . ?

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 N3 C8 178.8(3) . . . . ?
Fe1 N2 C6 C5 1.5(5) . . . . ?
Fe1 N2 C6 C7 -178.3(3) . . . . ?
Fe1 N1 C5 C6 5.7(5) . . . . ?
Fe1 N1 C5 C4 -174.7(4) . . . . ?
Fe1 N1 C1 C2 173.6(5) . . . . ?
N2 N3 C8 C9 178.9(4) . . . . ?
N2 N3 C8 C7 -0.4(5) . . . . ?
N2 C6 C5 N1 -4.9(6) . . . . ?
N2 C6 C5 C4 175.5(5) . . . . ?
N2 C6 C7 C8 -1.4(5) . . . . ?
N3 N2 C6 C5 -179.0(3) . . . . ?
N3 N2 C6 C7 1.1(5) . . . . ?
N3 C8 C9 C11 -1.8(7) . . . . ?
N3 C8 C9 C10 -179.7(4) . . . . ?
N3 C8 C7 C6 1.0(5) . . . . ?
N1 C5 C4 C3 0.6(9) . . . . ?
N1 C1 C2 C3 0.2(10) . . . . ?
C6 N2 N3 C8 -0.4(4) . . . . ?
C6 C5 C4 C3 -179.8(5) . . . . ?
N4 C13 C12 C11 0.5(10) . . . . ?
C8 C9 C11 C12 178.2(5) . . . . ?
C8 C9 C10 N4 -180.0(4) . . . . ?
C9 C8 C7 C6 -178.2(5) . . . . ?
C9 C11 C12 C13 2.7(10) . . . . ?
C5 N1 C1 C2 -1.6(8) . . . . ?
C5 C6 C7 C8 178.8(4) . . . . ?
C5 C4 C3 C2 -2.0(11) . . . . ?
C7 C6 C5 N1 174.9(5) . . . . ?
C7 C6 C5 C4 -4.7(8) . . . . ?
C7 C8 C9 C11 177.3(5) . . . . ?
C7 C8 C9 C10 -0.6(8) . . . . ?
C13 N4 C10 C9 1.0(7) . . . . ?
C11 C9 C10 N4 2.0(7) . . . . ?
C10 N4 C13 C12 -2.3(8) . . . . ?
C10 C9 C11 C12 -3.8(8) . . . . ?
C1 N1 C5 C6 -178.5(4) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
C1 C2 C3 C4 1.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_da370_300kcooling_0m
_database_code_depnum_ccdc_archive 'CCDC 2353505'
loop_
_audit_author_name
_audit_author_address
'David Aguila'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 Fe N12, 2(B F4)'
_chemical_formula_sum            'C39 H30 B2 F8 Fe N12'
_chemical_formula_weight         896.22
_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 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0017 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0186 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3512 0.8902 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.1758(5)
_cell_length_b                   15.1758(5)
_cell_length_c                   11.1731(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2228.47(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7266
_cell_measurement_temperature    300
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1716 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.8695.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21656
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.478
_diffrn_reflns_theta_max         24.478
_diffrn_reflns_theta_min         1.870
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  MD2M-Maatel
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2009
_reflns_number_total             2293
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.133
_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)+(0.1867P)²+0.1854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2405
_refine_special_details          
; 
All non-hydrogens were refined anisotropically.
 Hydrogens were placed geometrically on their carrier atom and refined
 with a riding model, where possible. Hydrogens on the N3 atom was
 found in a difference Fourier map
 and refined with their thermal paremeter 1.5 times of their atom
 carrier.
;

_vrf_THETM01_da370_300kcooling_0m 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575.
RESPONSE: This is due to very weak diffraction of the crystals available.
Visual inspection of the diffraction pattern showed a sharp decline in 
observed spots at resolutions greater than 0.9 A and the data were cut
at 0.88 angstrom resolution.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2. Restrained distances
 B2-F3
 1.4 with sigma of 0.02
 B2-F4
 1.4 with sigma of 0.02
 B2-F5
 1.4 with sigma of 0.02
 B2-F6
 1.4 with sigma of 0.02
 F3-F4
 2.25 with sigma of 0.04
 F3-F5
 2.25 with sigma of 0.04
 F3-F6
 2.25 with sigma of 0.04
 F4-F5
 2.25 with sigma of 0.04
 F4-F6
 2.25 with sigma of 0.04
 F5-F6
 2.25 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(B2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Fixed Sof: F5(0.333333) B2(0.333333) F4(0.333333) F3(0.333333) F6(0.333333)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C1(H1), C11(H11), C12(H12), C4(H4), C2(H2), C3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.666667 0.333333 0.15916(7) 0.0881(4) Uani 1 3 d S T P . .
N3 N 0.8296(2) 0.4906(2) 0.3496(3) 0.0954(8) Uani 1 1 d . . . . .
H3 H 0.776(4) 0.501(4) 0.390(4) 0.143 Uiso 1 1 d . U . . .
N2 N 0.8016(2) 0.4300(2) 0.2526(3) 0.0909(7) Uani 1 1 d . . . . .
N1 N 0.7844(3) 0.3258(2) 0.0571(3) 0.1041(9) Uani 1 1 d . . . . .
F1 F 0.5958(3) 0.3569(3) 0.7104(3) 0.1785(14) Uani 1 1 d . . . . .
N4 N 1.1406(3) 0.7150(3) 0.5679(3) 0.1136(10) Uani 1 1 d . . . . .
F2 F 0.666667 0.333333 0.5476(6) 0.207(3) Uani 1 3 d S T P . .
C6 C 0.8877(3) 0.4385(3) 0.2096(3) 0.0980(10) Uani 1 1 d . . . . .
C8 C 0.9329(3) 0.5381(3) 0.3675(3) 0.0974(10) Uani 1 1 d . . . . .
C7 C 0.9710(3) 0.5054(3) 0.2768(3) 0.1041(11) Uani 1 1 d . . . . .
H7 H 1.038693 0.524316 0.263443 0.125 Uiso 1 1 calc R U . . .
C9 C 0.9822(3) 0.6060(3) 0.4654(4) 0.1017(10) Uani 1 1 d . . . . .
C5 C 0.8776(3) 0.3767(3) 0.1039(3) 0.1048(10) Uani 1 1 d . . . . .
C10 C 1.0876(3) 0.6510(3) 0.4797(4) 0.1029(10) Uani 1 1 d . . . . .
H10 H 1.123147 0.635298 0.423949 0.123 Uiso 1 1 calc R U . . .
C13 C 1.0891(3) 0.7392(3) 0.6475(4) 0.1188(13) Uani 1 1 d . . . . .
H13 H 1.125265 0.786002 0.707549 0.143 Uiso 1 1 calc R U . . .
B00F B 0.666667 0.333333 0.6671(9) 0.129(3) Uani 1 3 d S T P . .
C1 C 0.7718(4) 0.2697(4) -0.0405(4) 0.1266(14) Uani 1 1 d . . . . .
H1 H 0.707128 0.234189 -0.073890 0.152 Uiso 1 1 calc R U . . .
C11 C 0.9308(3) 0.6280(4) 0.5535(4) 0.1248(14) Uani 1 1 d . . . . .
H11 H 0.860141 0.596041 0.551952 0.150 Uiso 1 1 calc R U . . .
C12 C 0.9845(4) 0.6970(4) 0.6429(4) 0.1334(16) Uani 1 1 d . . . . .
H12 H 0.950988 0.714774 0.699203 0.160 Uiso 1 1 calc R U . . .
C4 C 0.9592(4) 0.3730(4) 0.0555(4) 0.1308(15) Uani 1 1 d . . . . .
H4 H 1.023784 0.409763 0.088994 0.157 Uiso 1 1 calc R U . . .
C2 C 0.8482(6) 0.2615(5) -0.0942(5) 0.1507(19) Uani 1 1 d . . . . .
H2 H 0.835800 0.221764 -0.162315 0.181 Uiso 1 1 calc R U . . .
C3 C 0.9418(6) 0.3122(5) -0.0460(6) 0.154(2) Uani 1 1 d . . . . .
H3A H 0.994909 0.306915 -0.079966 0.185 Uiso 1 1 calc R U . . .
F5 F 0.9798(13) 0.2098(13) -0.2973(13) 0.239(7) Uani 0.3333 1 d D U P . .
B2 B 1.0061(14) 0.1601(15) -0.2335(16) 0.137(5) Uani 0.3333 1 d D U P . .
F4 F 1.0788(14) 0.2096(18) -0.1511(17) 0.300(10) Uani 0.3333 1 d D U P . .
F3 F 0.9225(14) 0.0957(13) -0.1705(19) 0.257(7) Uani 0.3333 1 d D U P . .
F6 F 1.0519(19) 0.1197(17) -0.296(2) 0.327(11) Uani 0.3333 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.105(3) . ?
Fe1 N2 2.105(3) 3_665 ?
Fe1 N2 2.105(3) 2_655 ?
Fe1 N1 2.170(3) . ?
Fe1 N1 2.170(3) 2_655 ?
Fe1 N1 2.170(3) 3_665 ?
N3 H3 1.02(5) . ?
N3 N2 1.345(4) . ?
N3 C8 1.374(4) . ?
N2 C6 1.336(4) . ?
N1 C5 1.333(5) . ?
N1 C1 1.337(5) . ?
F1 B00F 1.380(5) . ?
N4 C10 1.334(5) . ?
N4 C13 1.350(6) . ?
F2 B00F 1.335(11) . ?
C6 C7 1.381(5) . ?
C6 C5 1.468(5) . ?
C8 C7 1.377(5) . ?
C8 C9 1.431(5) . ?
C7 H7 0.9300 . ?
C9 C10 1.400(5) . ?
C9 C11 1.396(6) . ?
C5 C4 1.378(6) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.384(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.365(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.401(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(9) . ?
C3 H3A 0.9300 . ?
F5 B2 1.239(16) . ?
B2 F4 1.342(16) . ?
B2 F3 1.348(16) . ?
B2 F6 1.330(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 97.52(10) . 3_665 ?
N2 Fe1 N2 97.52(10) . 2_655 ?
N2 Fe1 N2 97.52(10) 3_665 2_655 ?
N2 Fe1 N1 75.97(12) 3_665 3_665 ?
N2 Fe1 N1 75.97(12) 2_655 2_655 ?
N2 Fe1 N1 92.47(11) . 2_655 ?
N2 Fe1 N1 92.48(11) 2_655 3_665 ?
N2 Fe1 N1 75.97(12) . . ?
N2 Fe1 N1 168.75(11) 3_665 2_655 ?
N2 Fe1 N1 92.47(11) 3_665 . ?
N2 Fe1 N1 168.75(11) 2_655 . ?
N2 Fe1 N1 168.75(11) . 3_665 ?
N1 Fe1 N1 94.95(12) . 2_655 ?
N1 Fe1 N1 94.95(12) 3_665 2_655 ?
N1 Fe1 N1 94.95(12) . 3_665 ?
N2 N3 H3 118(3) . . ?
N2 N3 C8 111.3(3) . . ?
C8 N3 H3 130(3) . . ?
N3 N2 Fe1 137.8(2) . . ?
C6 N2 Fe1 116.9(2) . . ?
C6 N2 N3 105.3(3) . . ?
C5 N1 Fe1 115.2(2) . . ?
C5 N1 C1 117.5(4) . . ?
C1 N1 Fe1 127.1(3) . . ?
C10 N4 C13 117.7(4) . . ?
N2 C6 C7 111.6(3) . . ?
N2 C6 C5 116.3(3) . . ?
C7 C6 C5 132.1(3) . . ?
N3 C8 C7 106.1(3) . . ?
N3 C8 C9 122.6(3) . . ?
C7 C8 C9 131.3(3) . . ?
C6 C7 H7 127.2 . . ?
C8 C7 C6 105.6(3) . . ?
C8 C7 H7 127.2 . . ?
C10 C9 C8 119.8(4) . . ?
C11 C9 C8 123.9(3) . . ?
C11 C9 C10 116.2(4) . . ?
N1 C5 C6 115.3(3) . . ?
N1 C5 C4 122.5(4) . . ?
C4 C5 C6 122.2(4) . . ?
N4 C10 C9 124.4(4) . . ?
N4 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N4 C13 H13 118.8 . . ?
N4 C13 C12 122.3(4) . . ?
C12 C13 H13 118.8 . . ?
F1 B00F F1 108.4(5) 3_665 . ?
F1 B00F F1 108.4(5) 2_655 . ?
F1 B00F F1 108.4(5) 2_655 3_665 ?
F2 B00F F1 110.5(4) . 3_665 ?
F2 B00F F1 110.5(4) . . ?
F2 B00F F1 110.5(4) . 2_655 ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(5) . . ?
C2 C1 H1 118.0 . . ?
C9 C11 H11 119.9 . . ?
C12 C11 C9 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C5 C4 H4 121.1 . . ?
C5 C4 C3 117.8(5) . . ?
C3 C4 H4 121.1 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 H2 120.9 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3A 120.0 . . ?
F5 B2 F4 118.6(19) . . ?
F5 B2 F3 105.6(15) . . ?
F5 B2 F6 112.3(17) . . ?
F4 B2 F3 105.1(16) . . ?
F6 B2 F4 98.3(16) . . ?
F6 B2 F3 117.3(18) . . ?

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 C6 C7 178.7(2) . . . . ?
Fe1 N2 C6 C5 -1.9(4) . . . . ?
Fe1 N1 C5 C6 -6.3(4) . . . . ?
Fe1 N1 C5 C4 174.7(4) . . . . ?
Fe1 N1 C1 C2 -173.8(4) . . . . ?
N3 N2 C6 C7 -1.0(4) . . . . ?
N3 N2 C6 C5 178.3(3) . . . . ?
N3 C8 C7 C6 -0.7(4) . . . . ?
N3 C8 C9 C10 179.2(3) . . . . ?
N3 C8 C9 C11 2.2(6) . . . . ?
N2 N3 C8 C7 0.1(4) . . . . ?
N2 N3 C8 C9 -179.4(3) . . . . ?
N2 C6 C7 C8 1.1(4) . . . . ?
N2 C6 C5 N1 5.5(5) . . . . ?
N2 C6 C5 C4 -175.5(4) . . . . ?
N1 C5 C4 C3 -0.7(7) . . . . ?
N1 C1 C2 C3 0.3(9) . . . . ?
N4 C13 C12 C11 -0.4(8) . . . . ?
C6 C5 C4 C3 -179.6(4) . . . . ?
C8 N3 N2 Fe1 -179.1(2) . . . . ?
C8 N3 N2 C6 0.5(4) . . . . ?
C8 C9 C10 N4 -179.8(3) . . . . ?
C8 C9 C11 C12 -178.0(4) . . . . ?
C7 C6 C5 N1 -175.3(4) . . . . ?
C7 C6 C5 C4 3.7(7) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C7 C8 C9 C11 -177.2(4) . . . . ?
C9 C8 C7 C6 178.7(4) . . . . ?
C9 C11 C12 C13 -3.7(8) . . . . ?
C5 N1 C1 C2 0.3(7) . . . . ?
C5 C6 C7 C8 -178.1(4) . . . . ?
C5 C4 C3 C2 1.3(9) . . . . ?
C10 N4 C13 C12 2.7(7) . . . . ?
C10 C9 C11 C12 5.0(7) . . . . ?
C13 N4 C10 C9 -1.2(6) . . . . ?
C1 N1 C5 C6 178.9(3) . . . . ?
C1 N1 C5 C4 -0.1(6) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C11 C9 C10 N4 -2.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_da370_100kcool_0m
_database_code_depnum_ccdc_archive 'CCDC 2353506'
loop_
_audit_author_name
_audit_author_address
'David Aguila'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 Fe N12, 2(B F4)'
_chemical_formula_sum            'C39 H30 B2 F8 Fe N12'
_chemical_formula_weight         896.22
_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 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0017 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0186 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3512 0.8902 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.0044(8)
_cell_length_b                   15.0044(8)
_cell_length_c                   10.9173(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2128.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7933
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1818 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.7484.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19085
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.071
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  MD2M-Maatel
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2037
_reflns_number_total             2337
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2337
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.164
_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)+(0.1647P)²+0.2697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2240
_refine_special_details          
;
 All non-hydrogens were refined anisotropically.
 Hydrogens were placed geometrically on their carrier atom and refined
 with a riding model, where possible. Hydrogens on the N3 atom was
 found in a difference Fourier map
 and refined with their thermal paremeter 1.5 times of their atom
 carrier.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2. Restrained distances
 B2-F3
 1.4 with sigma of 0.02
 B2-F4
 1.4 with sigma of 0.02
 B2-F5
 1.4 with sigma of 0.02
 B2-F6
 1.4 with sigma of 0.02
 F3-F4
 2.25 with sigma of 0.04
 F3-F5
 2.25 with sigma of 0.04
 F3-F6
 2.25 with sigma of 0.04
 F4-F5
 2.25 with sigma of 0.04
 F4-F6
 2.25 with sigma of 0.04
 F5-F6
 2.25 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(B2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Fixed Sof: F5(0.333333) F6(0.333333) F3(0.333333) B2(0.333333) F4(0.333333)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C1(H1), C4(H4), C11(H11), C12(H12), C2(H2), C3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.666667 0.333333 0.34521(7) 0.0603(4) Uani 1 3 d S T P . .
F1 F 0.63934(19) 0.23530(17) -0.2070(2) 0.0942(7) Uani 1 1 d . . . . .
N2 N 0.57727(19) 0.37060(19) 0.2528(2) 0.0608(7) Uani 1 1 d . . . . .
N3 N 0.5156(2) 0.3365(2) 0.1553(3) 0.0633(7) Uani 1 1 d . . . . .
H3 H 0.503(3) 0.281(4) 0.111(4) 0.095 Uiso 1 1 d . U . . .
N1 N 0.6860(2) 0.4548(2) 0.4444(2) 0.0668(7) Uani 1 1 d . . . . .
F2 F 0.666667 0.333333 -0.0373(4) 0.1091(14) Uani 1 3 d S T P . .
N4 N 0.2890(2) 0.4273(2) -0.0665(3) 0.0735(8) Uani 1 1 d . . . . .
C6 C 0.5693(3) 0.4505(3) 0.2982(3) 0.0668(8) Uani 1 1 d . . . . .
C5 C 0.6331(3) 0.5003(3) 0.4046(3) 0.0703(9) Uani 1 1 d . . . . .
C8 C 0.4671(3) 0.3930(3) 0.1371(3) 0.0673(8) Uani 1 1 d . . . . .
C7 C 0.4998(3) 0.4652(3) 0.2288(3) 0.0715(9) Uani 1 1 d . . . . .
H7 H 0.479223 0.514866 0.242248 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3976(3) 0.3749(3) 0.0356(3) 0.0690(9) Uani 1 1 d . . . . .
C10 C 0.3545(3) 0.4386(3) 0.0229(3) 0.0689(8) Uani 1 1 d . . . . .
H10 H 0.372858 0.492386 0.080736 0.083 Uiso 1 1 calc R U . . .
C13 C 0.2614(3) 0.3505(3) -0.1466(3) 0.0767(9) Uani 1 1 d . . . . .
H13 H 0.213004 0.340792 -0.208589 0.092 Uiso 1 1 calc R U . . .
C1 C 0.7456(3) 0.4945(3) 0.5436(3) 0.0761(9) Uani 1 1 d . . . . .
H1 H 0.783113 0.463240 0.572932 0.091 Uiso 1 1 calc R U . . .
C4 C 0.6397(3) 0.5858(3) 0.4606(4) 0.0826(10) Uani 1 1 d . . . . .
H4 H 0.601970 0.616380 0.429993 0.099 Uiso 1 1 calc R U . . .
C11 C 0.3710(3) 0.2992(3) -0.0519(4) 0.0807(10) Uani 1 1 d . . . . .
H11 H 0.401374 0.256799 -0.049553 0.097 Uiso 1 1 calc R U . . .
C12 C 0.3009(3) 0.2843(3) -0.1426(4) 0.0871(11) Uani 1 1 d . . . . .
H12 H 0.280159 0.230298 -0.200594 0.105 Uiso 1 1 calc R U . . .
C2 C 0.7547(3) 0.5799(3) 0.6054(4) 0.0864(11) Uani 1 1 d . . . . .
H2 H 0.796609 0.605184 0.676438 0.104 Uiso 1 1 calc R U . . .
C3 C 0.7033(3) 0.6268(3) 0.5636(4) 0.0886(11) Uani 1 1 d . . . . .
H3A H 0.710164 0.686219 0.603427 0.106 Uiso 1 1 calc R U . . .
B1 B 0.666667 0.333333 -0.1636(7) 0.086(2) Uani 1 3 d S T P . .
F5 F 0.8063(7) 0.7843(10) 0.8058(10) 0.138(3) Uani 0.3333 1 d D U P . .
F6 F 0.7833(9) 0.8650(9) 0.6437(11) 0.148(4) Uani 0.3333 1 d D U P . .
F3 F 0.9131(9) 0.8303(9) 0.6627(13) 0.168(5) Uani 0.3333 1 d D U P . .
B2 B 0.8456(12) 0.8525(12) 0.7260(14) 0.104(5) Uani 0.3333 1 d D U P . .
F4 F 0.8982(17) 0.9439(16) 0.787(2) 0.304(11) Uani 0.3333 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.970(3) 2_655 ?
Fe1 N2 1.970(3) 3_665 ?
Fe1 N2 1.970(3) . ?
Fe1 N1 2.012(3) 3_665 ?
Fe1 N1 2.012(3) . ?
Fe1 N1 2.012(3) 2_655 ?
F1 B1 1.398(4) . ?
N2 N3 1.334(4) . ?
N2 C6 1.357(4) . ?
N3 H3 0.90(5) . ?
N3 C8 1.379(4) . ?
N1 C5 1.351(5) . ?
N1 C1 1.341(4) . ?
F2 B1 1.379(9) . ?
N4 C10 1.335(4) . ?
N4 C13 1.336(5) . ?
C6 C5 1.453(5) . ?
C6 C7 1.392(5) . ?
C5 C4 1.379(5) . ?
C8 C7 1.373(5) . ?
C8 C9 1.451(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.403(5) . ?
C9 C11 1.382(5) . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.387(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.402(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(6) . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.356(6) . ?
C3 H3A 0.9500 . ?
F5 B2 1.246(15) . ?
F6 B2 1.376(14) . ?
F3 B2 1.397(15) . ?
B2 F4 1.365(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 96.12(10) 2_655 3_665 ?
N2 Fe1 N2 96.12(10) 2_655 . ?
N2 Fe1 N2 96.12(10) 3_665 . ?
N2 Fe1 N1 80.13(11) 2_655 2_655 ?
N2 Fe1 N1 80.13(11) . . ?
N2 Fe1 N1 172.87(10) 2_655 . ?
N2 Fe1 N1 172.87(10) 3_665 2_655 ?
N2 Fe1 N1 90.33(11) 2_655 3_665 ?
N2 Fe1 N1 90.33(11) 3_665 . ?
N2 Fe1 N1 80.13(11) 3_665 3_665 ?
N2 Fe1 N1 172.87(11) . 3_665 ?
N2 Fe1 N1 90.33(11) . 2_655 ?
N1 Fe1 N1 93.78(11) 3_665 . ?
N1 Fe1 N1 93.78(11) 3_665 2_655 ?
N1 Fe1 N1 93.78(11) 2_655 . ?
N3 N2 Fe1 137.8(2) . . ?
N3 N2 C6 106.2(3) . . ?
C6 N2 Fe1 115.9(2) . . ?
N2 N3 H3 125(3) . . ?
N2 N3 C8 110.9(3) . . ?
C8 N3 H3 124(3) . . ?
C5 N1 Fe1 115.5(2) . . ?
C1 N1 Fe1 126.8(3) . . ?
C1 N1 C5 117.7(3) . . ?
C10 N4 C13 118.6(3) . . ?
N2 C6 C5 114.8(3) . . ?
N2 C6 C7 110.2(3) . . ?
C7 C6 C5 135.0(3) . . ?
N1 C5 C6 113.5(3) . . ?
N1 C5 C4 122.7(3) . . ?
C4 C5 C6 123.7(3) . . ?
N3 C8 C9 123.1(3) . . ?
C7 C8 N3 106.8(3) . . ?
C7 C8 C9 130.1(3) . . ?
C6 C7 H7 127.1 . . ?
C8 C7 C6 105.8(3) . . ?
C8 C7 H7 127.1 . . ?
C10 C9 C8 118.8(3) . . ?
C11 C9 C8 124.5(3) . . ?
C11 C9 C10 116.7(3) . . ?
N4 C10 C9 123.1(3) . . ?
N4 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N4 C13 H13 118.7 . . ?
N4 C13 C12 122.5(4) . . ?
C12 C13 H13 118.7 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C9 C11 H11 119.6 . . ?
C12 C11 C9 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 118.1(4) . . ?
C11 C12 H12 121.0 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3A 120.6 . . ?
F1 B1 F1 109.1(3) 2_655 3_665 ?
F1 B1 F1 109.1(3) . 3_665 ?
F1 B1 F1 109.1(3) . 2_655 ?
F2 B1 F1 109.8(3) . . ?
F2 B1 F1 109.8(3) . 3_665 ?
F2 B1 F1 109.8(3) . 2_655 ?
F5 B2 F6 119.6(14) . . ?
F5 B2 F3 104.5(13) . . ?
F5 B2 F4 106.4(16) . . ?
F6 B2 F3 109.5(12) . . ?
F4 B2 F6 105.8(15) . . ?
F4 B2 F3 110.9(15) . . ?

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 N3 C8 176.7(2) . . . . ?
Fe1 N2 C6 C5 3.4(4) . . . . ?
Fe1 N2 C6 C7 -176.7(2) . . . . ?
Fe1 N1 C5 C6 1.6(4) . . . . ?
Fe1 N1 C5 C4 -178.5(3) . . . . ?
Fe1 N1 C1 C2 179.3(3) . . . . ?
N2 N3 C8 C7 -0.6(4) . . . . ?
N2 N3 C8 C9 178.2(3) . . . . ?
N2 C6 C5 N1 -3.3(4) . . . . ?
N2 C6 C5 C4 176.8(3) . . . . ?
N2 C6 C7 C8 -1.5(4) . . . . ?
N3 N2 C6 C5 -178.8(3) . . . . ?
N3 N2 C6 C7 1.1(4) . . . . ?
N3 C8 C7 C6 1.3(4) . . . . ?
N3 C8 C9 C10 -178.1(3) . . . . ?
N3 C8 C9 C11 1.1(6) . . . . ?
N1 C5 C4 C3 -0.5(6) . . . . ?
N1 C1 C2 C3 -1.2(6) . . . . ?
N4 C13 C12 C11 0.1(6) . . . . ?
C6 N2 N3 C8 -0.3(3) . . . . ?
C6 C5 C4 C3 179.4(4) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C5 C6 C7 C8 178.4(4) . . . . ?
C5 C4 C3 C2 -0.9(6) . . . . ?
C8 C9 C10 N4 -179.2(3) . . . . ?
C8 C9 C11 C12 177.2(4) . . . . ?
C7 C6 C5 N1 176.9(4) . . . . ?
C7 C6 C5 C4 -3.0(6) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C7 C8 C9 C11 179.7(4) . . . . ?
C9 C8 C7 C6 -177.5(3) . . . . ?
C9 C11 C12 C13 2.8(6) . . . . ?
C10 N4 C13 C12 -2.1(6) . . . . ?
C10 C9 C11 C12 -3.5(6) . . . . ?
C13 N4 C10 C9 1.3(5) . . . . ?
C1 N1 C5 C6 -178.9(3) . . . . ?
C1 N1 C5 C4 1.1(5) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C11 C9 C10 N4 1.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Fe4Td_300K
_database_code_depnum_ccdc_archive 'CCDC 2334717'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'8(C39 H30 Fe N12), 3(Cl4 Fe), 13(B F4), 23(C3 H6 O)'
_chemical_formula_sum            'C381 H378 B13 Cl12 F52 Fe11 N96 O23'
_chemical_formula_weight         8838.1

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
B B 0.0017 0.0007
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0065 0.0035
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 0.0109
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Cl Cl 0.1549 0.1679
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.317(8)
_cell_length_b                   39.303(8)
_cell_length_c                   33.740(7)
_cell_angle_alpha                90
_cell_angle_beta                 127.48(3)
_cell_angle_gamma                90
_cell_volume                     43478(21)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9686
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.58

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             17963
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64070
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.379
_diffrn_reflns_theta_max         19.912
_diffrn_reflns_theta_full        19.910
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18464
_reflns_number_gt                13032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;All non-hydrogens were refined anisotropically. Hydrogens
 were placed geometrically on their carrier atom, even those on the
 pyrazole N atoms (AFIX 43) due to unstable refinement as free hydrogens
 probably related to the poor data/parameter ratio and overall resolution
 of the data. The BF4 anions and the sole lattice acetone molecule that 
 could be localized showed significant thermal disorder and were
 refined with 1,2 and 1,3 distance restraints as well as displacement
 parameters restraints. At the end of the refinement there remained
 a large portion of the cell with only weak electron density peaks
 that could not be modelled as lattice acetone molecules. The void
 space was therefore analyzed and taken into account with 
 PLATON/SQUEEZE that identified two large voids of 6080 cubic angstroms
 per cell, with 1795 electrons in each void. These figures are
 reasonable for 42 diffuse acetone molecules per void, thus 84 per cell
 and 21 per formula unit. This agrees well with data for the same crystal
 at 100 K, in which 22 lattice acetone molecules per formula unit could 
 be modelled, in additon to one diffuse taken into account with SQUEEZE. 


# SQUEEZE RESULTS (Version = 230523)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.013  0.000  0.266      6080      1795 ' '
   2 -0.007  0.500  0.756      6080      1795 ' '
   3  0.183  0.190 -0.003        29         6 ' '
   4  0.183  0.810  0.497        28         5 ' '
   5  0.317  0.310  0.003        28         6 ' '
   6  0.317  0.690  0.503        29         6 ' '
   7  0.683  0.310  0.497        28         5 ' '
   8  0.683  0.690 -0.003        29         6 ' '
   9  0.817  0.190  0.503        29         6 ' '
  10  0.817  0.810  0.003        28         6 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?,SQUEEZE
;

_vrf_THETM01_Fe4Td_300K          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4673       
RESPONSE: Crystals were weakly diffracting at 300K, likely in part due
to a large portion of the cell being occupied by diffuse lattice solvent.
Note a that the crystal was protected from ambient atmosphere with a
Mitegen polyester tube with little solvent, to prevent loss of these
lattice acetone molecule. The present data were cut 
at 1.07 angstrom resolution as then I/sigma(I) was below 3 and Rmerge
above 30%. This results in poor values of theta_max and theta_full, as
well as relatively poor data over parameters ratio.
;

_vrf_PLAT027_Fe4Td_300K          
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      19.91 Degree       
RESPONSE: Crystals were weakly diffracting at 300K, likely in part due
to a large portion of the cell being occupied by diffuse lattice solvent.
Note a that the crystal was protected from ambient atmosphere with a
Mitegen polyester tube with little solvent, to prevent loss of these
lattice acetone molecule. The present data were cut 
at 1.07 angstrom resolution as then I/sigma(I) was below 3 and Rmerge
above 30%. This results in poor values of theta_max and theta_full, as
well as relatively poor data over parameters ratio.
;

_vrf_PLAT088_Fe4Td_300K          
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.13 Note      
RESPONSE: Crystals were weakly diffracting at 300K, likely in part due
to a large portion of the cell being occupied by diffuse lattice solvent.
Note a that the crystal was protected from ambient atmosphere with a
Mitegen polyester tube with little solvent, to prevent loss of these
lattice acetone molecule. The present data were cut 
at 1.07 angstrom resolution as then I/sigma(I) was below 3 and Rmerge
above 30%. This results in poor values of theta_max and theta_full, as
well as relatively poor data over parameters ratio.
;

_vrf_PLAT260_Fe4Td_300K          
;
PROBLEM: Large Average Ueq of Residue Including       Fxx      
RESPONSE: The BF4 anions showed thermal disorder some very significant,
resulting in this alert. All BF4 anions were refined with 1,2 and 1,3 
distance restraints as well as displacement parameters restraints (SIMU/DELU). 
;

_vrf_PLAT434_Fe4Td_300K          
;
PROBLEM: Short Inter HL..HL Contact F9       ..F24      .       2.31 Ang.      
RESPONSE: The BF4 anions showed thermal disorder some very significant,
an were refined with 1,2 and 1,3 distance restraints. This probably results
in some ill-defined orientations giving rise to this short F F separation.
;

_vrf_FORMU01_Fe4Td_300K          
;
PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.     
RESPONSE: A large portion of the cell with only weak electron density peaks
was analyzed and taken into account with PLATON/SQUEEZE that identified two
large voids of 6080 cubic angstroms per cell, with 1795 electrons in each void.
These figures are reasonable for 42 diffuse acetone molecules per void, 21 per 
formula unit, which agrees well with data for the same crystal at 100 K, in 
which 22 lattice acetone molecules per formula unit could be modelled, in additon
to one diffuse taken into account with SQUEEZE. The formula (and density, mu)
therefore includes these diffuse acetone moelcules, resulting in a discrepancy
with the formula (and density, mu) calculated on basis of the atom list.
;

_vrf_CELLZ01_Fe4Td_300K          
;
PROBLEM:  Difference between formula and atom_site contents detected.     
RESPONSE: A large portion of the cell with only weak electron density peaks
was analyzed and taken into account with PLATON/SQUEEZE that identified two
large voids of 6080 cubic angstroms per cell, with 1795 electrons in each void.
These figures are reasonable for 42 diffuse acetone molecules per void, 21 per 
formula unit, which agrees well with data for the same crystal at 100 K, in 
which 22 lattice acetone molecules per formula unit could be modelled, in additon
to one diffuse taken into account with SQUEEZE. The formula (and density, mu)
therefore includes these diffuse acetone moelcules, resulting in a discrepancy
with the formula (and density, mu) calculated on basis of the atom list.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1294P)²+143.4335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18464
_refine_ls_number_parameters     2270
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2245
_refine_ls_wR_factor_gt          0.2036
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14601(3) 0.48986(3) 0.08825(4) 0.0598(4) Uani 1 1 d . . . . .
N1 N 0.0964(3) 0.5134(2) 0.0760(3) 0.080(2) Uani 1 1 d . . . . .
N2 N 0.1161(2) 0.44924(19) 0.0888(2) 0.0628(18) Uani 1 1 d . . . . .
N3 N 0.1195(2) 0.4148(2) 0.0917(2) 0.0654(19) Uani 1 1 d . . . . .
H3B H 0.140656 0.403900 0.099236 0.078 Uiso 1 1 calc R U . . .
N4 N 0.1105(2) 0.3090(2) 0.1228(3) 0.079(2) Uani 1 1 d . . . . .
N5 N 0.1186(2) 0.48300(18) 0.0135(2) 0.069(2) Uani 1 1 d . . . . .
N6 N 0.1899(2) 0.46323(15) 0.0915(3) 0.0558(17) Uani 1 1 d . . . . .
N7 N 0.2284(2) 0.45258(16) 0.1257(2) 0.0573(17) Uani 1 1 d . . . . .
H7B H 0.241062 0.453844 0.157461 0.069 Uiso 1 1 calc R U . . .
N8 N 0.3374(2) 0.38831(17) 0.2007(3) 0.071(2) Uani 1 1 d . . . . .
N9 N 0.1729(2) 0.53493(17) 0.0915(3) 0.0685(19) Uani 1 1 d . . . . .
N10 N 0.18065(18) 0.50054(17) 0.1621(2) 0.0559(17) Uani 1 1 d . . . . .
N11 N 0.18810(19) 0.48712(16) 0.2040(3) 0.0602(18) Uani 1 1 d . . . . .
H11B H 0.178543 0.467970 0.204983 0.072 Uiso 1 1 calc R U . . .
N12 N 0.2514(2) 0.45778(19) 0.3599(3) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.0877(4) 0.5463(3) 0.0701(4) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.105906 0.561347 0.071787 0.122 Uiso 1 1 calc R U . . .
C2 C 0.0528(5) 0.5594(3) 0.0617(5) 0.118(4) Uani 1 1 d . . . . .
H2A H 0.047411 0.582609 0.056276 0.142 Uiso 1 1 calc R U . . .
C3 C 0.0268(4) 0.5385(3) 0.0612(4) 0.108(4) Uani 1 1 d . . . . .
H3A H 0.004388 0.547357 0.057780 0.129 Uiso 1 1 calc R U . . .
C4 C 0.0337(3) 0.5030(3) 0.0660(4) 0.095(3) Uani 1 1 d . . . . .
H4A H 0.015608 0.487887 0.064424 0.114 Uiso 1 1 calc R U . . .
C5 C 0.0692(3) 0.4920(3) 0.0734(3) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.0798(3) 0.4548(2) 0.0780(3) 0.068(2) Uani 1 1 d . . . . .
C7 C 0.0593(3) 0.4251(3) 0.0728(3) 0.074(3) Uani 1 1 d . . . . .
H7A H 0.033731 0.422756 0.065286 0.088 Uiso 1 1 calc R U . . .
C8 C 0.0863(3) 0.3998(2) 0.0815(3) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.0821(3) 0.3627(2) 0.0815(3) 0.073(2) Uani 1 1 d . . . . .
C10 C 0.0462(3) 0.3465(3) 0.0450(4) 0.102(3) Uani 1 1 d . . . . .
H10A H 0.024341 0.359322 0.019391 0.122 Uiso 1 1 calc R U . . .
C11 C 0.0419(3) 0.3117(3) 0.0458(4) 0.116(4) Uani 1 1 d . . . . .
H11A H 0.017970 0.300608 0.020631 0.139 Uiso 1 1 calc R U . . .
C12 C 0.0749(4) 0.2941(3) 0.0859(5) 0.096(3) Uani 1 1 d . . . . .
H12A H 0.072413 0.270701 0.087433 0.115 Uiso 1 1 calc R U . . .
C13 C 0.1133(3) 0.3431(3) 0.1198(3) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.137576 0.353808 0.144869 0.084 Uiso 1 1 calc R U . . .
C14 C 0.0805(3) 0.4932(3) -0.0254(4) 0.096(3) Uani 1 1 d . . . . .
H14A H 0.064621 0.504684 -0.018791 0.115 Uiso 1 1 calc R U . . .
C15 C 0.0649(3) 0.4872(3) -0.0736(5) 0.114(4) Uani 1 1 d . . . . .
H15A H 0.038823 0.494743 -0.099336 0.137 Uiso 1 1 calc R U . . .
C16 C 0.0874(4) 0.4699(3) -0.0847(4) 0.120(4) Uani 1 1 d . . . . .
H16A H 0.076555 0.465415 -0.117669 0.144 Uiso 1 1 calc R U . . .
C17 C 0.1272(3) 0.4591(3) -0.0452(4) 0.098(3) Uani 1 1 d . . . . .
H17A H 0.143395 0.447600 -0.051428 0.118 Uiso 1 1 calc R U . . .
C18 C 0.1415(3) 0.4665(2) 0.0036(3) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.1819(3) 0.4568(2) 0.0474(3) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.2158(3) 0.4422(2) 0.0547(3) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.217978 0.435571 0.029962 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2449(3) 0.4396(2) 0.1044(3) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.2869(3) 0.4248(2) 0.1345(3) 0.063(2) Uani 1 1 d . . . . .
C23 C 0.3112(3) 0.4310(2) 0.1207(4) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.302479 0.444997 0.093641 0.094 Uiso 1 1 calc R U . . .
C24 C 0.3496(3) 0.4157(3) 0.1484(4) 0.089(3) Uani 1 1 d . . . . .
H24A H 0.367158 0.419829 0.140422 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3609(3) 0.3951(2) 0.1864(4) 0.077(3) Uani 1 1 d . . . . .
H25A H 0.386486 0.384891 0.203909 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3006(3) 0.4038(2) 0.1743(3) 0.061(2) Uani 1 1 d . . . . .
H26A H 0.283720 0.399935 0.183447 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1686(3) 0.5515(3) 0.0530(4) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.150342 0.542973 0.020759 0.103 Uiso 1 1 calc R U . . .
C28 C 0.1906(4) 0.5808(3) 0.0605(5) 0.099(3) Uani 1 1 d . . . . .
H28A H 0.187086 0.591295 0.033337 0.119 Uiso 1 1 calc R U . . .
C29 C 0.2176(4) 0.5944(3) 0.1073(5) 0.099(3) Uani 1 1 d . . . . .
H29A H 0.233003 0.613575 0.112629 0.119 Uiso 1 1 calc R U . . .
C30 C 0.2210(3) 0.5788(2) 0.1465(4) 0.080(3) Uani 1 1 d . . . . .
H30A H 0.238124 0.587884 0.178478 0.095 Uiso 1 1 calc R U . . .
C31 C 0.1985(3) 0.5489(2) 0.1376(4) 0.071(3) Uani 1 1 d . . . . .
C32 C 0.2013(3) 0.5303(2) 0.1771(3) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.2215(3) 0.5358(2) 0.2279(3) 0.069(2) Uani 1 1 d . . . . .
H33A H 0.237634 0.554345 0.246816 0.083 Uiso 1 1 calc R U . . .
C34 C 0.2124(2) 0.5076(2) 0.2439(3) 0.060(2) Uani 1 1 d . . . . .
C35 C 0.2254(2) 0.4995(2) 0.2941(3) 0.064(2) Uani 1 1 d . . . . .
C36 C 0.2292(3) 0.5242(2) 0.3258(4) 0.082(3) Uani 1 1 d . . . . .
H36A H 0.222638 0.546659 0.314963 0.098 Uiso 1 1 calc R U . . .
C37 C 0.2425(3) 0.5160(3) 0.3731(4) 0.090(3) Uani 1 1 d . . . . .
H37A H 0.244148 0.532356 0.394167 0.109 Uiso 1 1 calc R U . . .
C38 C 0.2533(3) 0.4827(3) 0.3883(3) 0.082(3) Uani 1 1 d . . . . .
H38A H 0.262582 0.477145 0.420458 0.098 Uiso 1 1 calc R U . . .
C39 C 0.2372(2) 0.4664(2) 0.3135(3) 0.066(2) Uani 1 1 d . . . . .
H39A H 0.234908 0.449401 0.292837 0.079 Uiso 1 1 calc R U . . .
Fe2 Fe 0.38889(4) 0.42713(3) 0.48885(4) 0.0666(4) Uani 1 1 d . . . . .
N13 N 0.4118(3) 0.3985(2) 0.5515(2) 0.079(2) Uani 1 1 d . . . . .
N14 N 0.3371(2) 0.40498(17) 0.4699(3) 0.0637(18) Uani 1 1 d . . . . .
N15 N 0.2965(2) 0.40527(17) 0.4320(2) 0.0634(18) Uani 1 1 d . . . . .
H15G H 0.285436 0.415983 0.404282 0.076 Uiso 1 1 calc R U . . .
N16 N 0.1711(3) 0.3678(2) 0.3266(3) 0.082(2) Uani 1 1 d . . . . .
N17 N 0.3784(2) 0.4683(2) 0.5165(3) 0.078(2) Uani 1 1 d . . . . .
N18 N 0.36228(18) 0.45815(17) 0.4306(2) 0.0605(18) Uani 1 1 d . . . . .
N19 N 0.35270(18) 0.45823(17) 0.3839(2) 0.0587(17) Uani 1 1 d . . . . .
H19A H 0.355701 0.441097 0.370588 0.070 Uiso 1 1 calc R U . . .
N20 N 0.2878(2) 0.4777(2) 0.2251(3) 0.072(2) Uani 1 1 d . . . . .
N21 N 0.4447(3) 0.4444(2) 0.5138(3) 0.087(2) Uani 1 1 d . . . . .
N22 N 0.4057(2) 0.39081(18) 0.4633(2) 0.0620(18) Uani 1 1 d . . . . .
N23 N 0.3911(2) 0.36010(19) 0.4400(2) 0.0653(19) Uani 1 1 d . . . . .
H23B H 0.367052 0.352567 0.427112 0.078 Uiso 1 1 calc R U . . .
N24 N 0.3661(2) 0.2740(2) 0.3444(3) 0.077(2) Uani 1 1 d . . . . .
C40 C 0.4507(3) 0.3947(3) 0.5910(4) 0.102(3) Uani 1 1 d . . . . .
H40A H 0.470947 0.406027 0.591936 0.123 Uiso 1 1 calc R U . . .
C41 C 0.4618(4) 0.3735(4) 0.6317(4) 0.125(5) Uani 1 1 d . . . . .
H41A H 0.489149 0.371110 0.658950 0.150 Uiso 1 1 calc R U . . .
C42 C 0.4329(5) 0.3567(4) 0.6309(5) 0.142(5) Uani 1 1 d . . . . .
H42A H 0.439863 0.343595 0.658054 0.170 Uiso 1 1 calc R U . . .
C43 C 0.3932(4) 0.3595(3) 0.5897(4) 0.114(4) Uani 1 1 d . . . . .
H43A H 0.372985 0.347333 0.587833 0.136 Uiso 1 1 calc R U . . .
C44 C 0.3830(4) 0.3806(3) 0.5502(4) 0.087(3) Uani 1 1 d . . . . .
C45 C 0.3410(3) 0.3855(2) 0.5053(3) 0.071(3) Uani 1 1 d . . . . .
C46 C 0.3031(3) 0.3739(3) 0.4902(4) 0.081(3) Uani 1 1 d . . . . .
H46A H 0.297729 0.360494 0.508247 0.097 Uiso 1 1 calc R U . . .
C47 C 0.2758(3) 0.3865(2) 0.4434(3) 0.066(2) Uani 1 1 d . . . . .
C48 C 0.2316(3) 0.3820(2) 0.4091(4) 0.071(2) Uani 1 1 d . . . . .
C49 C 0.2086(4) 0.3802(3) 0.4271(4) 0.102(3) Uani 1 1 d . . . . .
H49A H 0.221087 0.384119 0.460757 0.122 Uiso 1 1 calc R U . . .
C50 C 0.1671(4) 0.3728(3) 0.3946(5) 0.114(4) Uani 1 1 d . . . . .
H50A H 0.151288 0.371506 0.405692 0.137 Uiso 1 1 calc R U . . .
C51 C 0.1503(3) 0.3672(3) 0.3444(5) 0.100(3) Uani 1 1 d . . . . .
H51A H 0.122457 0.362815 0.322175 0.120 Uiso 1 1 calc R U . . .
C52 C 0.2102(3) 0.3753(2) 0.3586(4) 0.075(3) Uani 1 1 d . . . . .
H52A H 0.224905 0.376238 0.346010 0.090 Uiso 1 1 calc R U . . .
C53 C 0.3868(3) 0.4712(3) 0.5611(4) 0.103(4) Uani 1 1 d . . . . .
H53A H 0.399616 0.452991 0.583195 0.123 Uiso 1 1 calc R U . . .
C54 C 0.3778(4) 0.4993(4) 0.5764(4) 0.124(4) Uani 1 1 d . . . . .
H54A H 0.384646 0.500156 0.608212 0.149 Uiso 1 1 calc R U . . .
C55 C 0.3587(4) 0.5265(4) 0.5445(5) 0.122(4) Uani 1 1 d . . . . .
H55A H 0.352281 0.545850 0.554258 0.146 Uiso 1 1 calc R U . . .
C56 C 0.3488(3) 0.5243(3) 0.4962(4) 0.094(3) Uani 1 1 d . . . . .
H56A H 0.335500 0.542011 0.473368 0.113 Uiso 1 1 calc R U . . .
C57 C 0.3596(3) 0.4953(3) 0.4843(3) 0.075(3) Uani 1 1 d . . . . .
C58 C 0.3523(3) 0.4896(2) 0.4362(3) 0.067(2) Uani 1 1 d . . . . .
C59 C 0.3377(2) 0.5099(2) 0.3948(3) 0.069(2) Uani 1 1 d . . . . .
H59A H 0.329514 0.532564 0.390137 0.083 Uiso 1 1 calc R U . . .
C60 C 0.3379(2) 0.4888(2) 0.3617(3) 0.063(2) Uani 1 1 d . . . . .
C61 C 0.3247(2) 0.4955(2) 0.3106(3) 0.062(2) Uani 1 1 d . . . . .
C62 C 0.3329(3) 0.5265(3) 0.2988(4) 0.083(3) Uani 1 1 d . . . . .
H62A H 0.347963 0.542957 0.323347 0.099 Uiso 1 1 calc R U . . .
C63 C 0.3187(3) 0.5327(2) 0.2507(4) 0.094(3) Uani 1 1 d . . . . .
H63A H 0.323746 0.553350 0.241960 0.113 Uiso 1 1 calc R U . . .
C64 C 0.2970(3) 0.5076(3) 0.2159(4) 0.083(3) Uani 1 1 d . . . . .
H64A H 0.287984 0.511762 0.183540 0.100 Uiso 1 1 calc R U . . .
C65 C 0.3023(3) 0.4724(2) 0.2732(4) 0.066(2) Uani 1 1 d . . . . .
H65A H 0.296616 0.451664 0.280930 0.079 Uiso 1 1 calc R U . . .
C66 C 0.4637(4) 0.4745(3) 0.5385(4) 0.115(4) Uani 1 1 d . . . . .
H66A H 0.450183 0.489567 0.545218 0.138 Uiso 1 1 calc R U . . .
C67 C 0.5008(5) 0.4826(4) 0.5529(5) 0.149(6) Uani 1 1 d . . . . .
H67A H 0.512630 0.503073 0.569523 0.179 Uiso 1 1 calc R U . . .
C68 C 0.5221(4) 0.4612(4) 0.5437(5) 0.123(4) Uani 1 1 d . . . . .
H68A H 0.548152 0.466767 0.554394 0.148 Uiso 1 1 calc R U . . .
C69 C 0.5035(3) 0.4315(3) 0.5182(4) 0.096(3) Uani 1 1 d . . . . .
H69A H 0.516649 0.416867 0.510556 0.115 Uiso 1 1 calc R U . . .
C70 C 0.4661(3) 0.4238(3) 0.5043(3) 0.079(3) Uani 1 1 d . . . . .
C71 C 0.4439(3) 0.3923(2) 0.4774(3) 0.068(2) Uani 1 1 d . . . . .
C72 C 0.4543(3) 0.3630(3) 0.4644(3) 0.071(2) Uani 1 1 d . . . . .
H72A H 0.479101 0.358059 0.470815 0.085 Uiso 1 1 calc R U . . .
C73 C 0.4196(3) 0.3429(2) 0.4397(3) 0.062(2) Uani 1 1 d . . . . .
C74 C 0.4109(3) 0.3100(2) 0.4156(3) 0.065(2) Uani 1 1 d . . . . .
C75 C 0.4402(3) 0.2846(3) 0.4380(4) 0.092(3) Uani 1 1 d . . . . .
H75A H 0.465214 0.288157 0.469021 0.111 Uiso 1 1 calc R U . . .
C76 C 0.4317(3) 0.2540(3) 0.4133(4) 0.109(4) Uani 1 1 d . . . . .
H76A H 0.450758 0.236505 0.427734 0.131 Uiso 1 1 calc R U . . .
C77 C 0.3948(4) 0.2497(3) 0.3674(5) 0.099(3) Uani 1 1 d . . . . .
H77A H 0.389431 0.228901 0.351421 0.119 Uiso 1 1 calc R U . . .
C78 C 0.3741(3) 0.3033(2) 0.3688(3) 0.070(2) Uani 1 1 d . . . . .
H78A H 0.354180 0.320113 0.353900 0.084 Uiso 1 1 calc R U . . .
Fe3 Fe 0.11879(4) 0.25952(3) 0.25883(4) 0.0677(4) Uani 1 1 d . . . . .
N25 N 0.1328(2) 0.2055(2) 0.2791(3) 0.080(2) Uani 1 1 d . . . . .
N26 N 0.14480(19) 0.2426(2) 0.2237(2) 0.0611(18) Uani 1 1 d . . . . .
N27 N 0.15218(19) 0.25491(17) 0.1926(2) 0.0604(18) Uani 1 1 d . . . . .
H27B H 0.148598 0.275854 0.183484 0.072 Uiso 1 1 calc R U . . .
N28 N 0.2146(2) 0.27278(17) 0.1267(3) 0.0661(19) Uani 1 1 d . . . . .
N29 N 0.0572(2) 0.2499(2) 0.1904(3) 0.079(2) Uani 1 1 d . . . . .
N30 N 0.0982(2) 0.30792(18) 0.2219(3) 0.0629(18) Uani 1 1 d . . . . .
N31 N 0.1122(2) 0.3399(2) 0.2314(3) 0.0663(19) Uani 1 1 d . . . . .
H31A H 0.136261 0.345923 0.256756 0.080 Uiso 1 1 calc R U . . .
N32 N 0.1352(2) 0.4440(2) 0.2080(3) 0.077(2) Uani 1 1 d . . . . .
N33 N 0.1010(2) 0.2692(2) 0.3072(3) 0.087(2) Uani 1 1 d . . . . .
N34 N 0.1735(2) 0.27543(17) 0.3279(3) 0.0654(19) Uani 1 1 d . . . . .
N35 N 0.2136(2) 0.27859(16) 0.3493(3) 0.0691(19) Uani 1 1 d . . . . .
H35A H 0.223593 0.276241 0.333372 0.083 Uiso 1 1 calc R U . . .
N36 N 0.3383(2) 0.31597(19) 0.4402(3) 0.081(2) Uani 1 1 d . . . . .
C79 C 0.1278(4) 0.1870(4) 0.3102(4) 0.117(4) Uani 1 1 d . . . . .
H79A H 0.115751 0.197355 0.323054 0.141 Uiso 1 1 calc R U . . .
C80 C 0.1405(5) 0.1528(4) 0.3224(5) 0.140(5) Uani 1 1 d . . . . .
H80A H 0.137455 0.140898 0.343725 0.168 Uiso 1 1 calc R U . . .
C81 C 0.1573(4) 0.1376(3) 0.3030(5) 0.123(4) Uani 1 1 d . . . . .
H81A H 0.165432 0.114972 0.310501 0.147 Uiso 1 1 calc R U . . .
C82 C 0.1622(3) 0.1555(3) 0.2722(4) 0.092(3) Uani 1 1 d . . . . .
H82A H 0.174020 0.145082 0.259180 0.111 Uiso 1 1 calc R U . . .
C83 C 0.1495(3) 0.1892(3) 0.2603(3) 0.068(2) Uani 1 1 d . . . . .
C84 C 0.1547(2) 0.2098(2) 0.2287(3) 0.057(2) Uani 1 1 d . . . . .
C85 C 0.1676(2) 0.2012(2) 0.2006(3) 0.064(2) Uani 1 1 d . . . . .
H85A H 0.175768 0.179851 0.197800 0.077 Uiso 1 1 calc R U . . .
C86 C 0.1657(2) 0.2310(2) 0.1774(3) 0.059(2) Uani 1 1 d . . . . .
C87 C 0.1772(2) 0.2378(2) 0.1446(3) 0.057(2) Uani 1 1 d . . . . .
C88 C 0.1663(3) 0.2160(2) 0.1065(4) 0.076(3) Uani 1 1 d . . . . .
H88A H 0.151456 0.196452 0.100910 0.091 Uiso 1 1 calc R U . . .
C89 C 0.1776(3) 0.2233(3) 0.0770(4) 0.088(3) Uani 1 1 d . . . . .
H89A H 0.168947 0.209805 0.049519 0.106 Uiso 1 1 calc R U . . .
C90 C 0.2024(3) 0.2518(3) 0.0891(4) 0.087(3) Uani 1 1 d . . . . .
H90A H 0.210958 0.256239 0.069640 0.104 Uiso 1 1 calc R U . . .
C91 C 0.2017(2) 0.2656(2) 0.1535(3) 0.061(2) Uani 1 1 d . . . . .
H91A H 0.209610 0.279974 0.179854 0.074 Uiso 1 1 calc R U . . .
C92 C 0.0378(3) 0.2194(3) 0.1731(5) 0.103(3) Uani 1 1 d . . . . .
H92A H 0.049970 0.200392 0.193592 0.124 Uiso 1 1 calc R U . . .
C93 C 0.0014(4) 0.2152(3) 0.1271(5) 0.119(4) Uani 1 1 d . . . . .
H93A H -0.010326 0.193731 0.116680 0.143 Uiso 1 1 calc R U . . .
C94 C -0.0182(3) 0.2429(3) 0.0961(4) 0.108(4) Uani 1 1 d . . . . .
H94A H -0.043162 0.240244 0.064798 0.130 Uiso 1 1 calc R U . . .
C95 C 0.0003(3) 0.2751(3) 0.1125(4) 0.087(3) Uani 1 1 d . . . . .
H95A H -0.012149 0.294336 0.092740 0.104 Uiso 1 1 calc R U . . .
C96 C 0.0377(3) 0.2770(2) 0.1594(4) 0.069(2) Uani 1 1 d . . . . .
C97 C 0.0598(3) 0.3089(2) 0.1792(3) 0.066(2) Uani 1 1 d . . . . .
C98 C 0.0504(3) 0.3423(3) 0.1623(3) 0.072(2) Uani 1 1 d . . . . .
H98A H 0.025826 0.350013 0.133448 0.086 Uiso 1 1 calc R U . . .
C99 C 0.0837(3) 0.3617(2) 0.1957(3) 0.065(2) Uani 1 1 d . . . . .
C100 C 0.0907(3) 0.3990(2) 0.1963(3) 0.069(2) Uani 1 1 d . . . . .
C101 C 0.0600(3) 0.4222(3) 0.1821(4) 0.090(3) Uani 1 1 d . . . . .
H10B H 0.034764 0.415067 0.172784 0.108 Uiso 1 1 calc R U . . .
C102 C 0.0680(3) 0.4560(3) 0.1822(4) 0.105(3) Uani 1 1 d . . . . .
H10C H 0.048533 0.472357 0.173866 0.126 Uiso 1 1 calc R U . . .
C103 C 0.1059(4) 0.4657(3) 0.1950(4) 0.091(3) Uani 1 1 d . . . . .
H10D H 0.110607 0.488756 0.194280 0.109 Uiso 1 1 calc R U . . .
C104 C 0.1275(3) 0.4112(2) 0.2088(3) 0.068(2) Uani 1 1 d . . . . .
H10E H 0.147863 0.395536 0.218181 0.082 Uiso 1 1 calc R U . . .
C105 C 0.0631(4) 0.2672(3) 0.2932(5) 0.132(4) Uani 1 1 d . U . . .
H10F H 0.041619 0.261797 0.260297 0.158 Uiso 1 1 calc R U . . .
C106 C 0.0557(4) 0.2733(4) 0.3287(5) 0.136(3) Uani 1 1 d . U . . .
H10G H 0.029602 0.269985 0.319392 0.164 Uiso 1 1 calc R U . . .
C107 C 0.0860(4) 0.2838(4) 0.3758(5) 0.134(4) Uani 1 1 d . U . . .
H10H H 0.080769 0.288710 0.398389 0.160 Uiso 1 1 calc R U . . .
C108 C 0.1245(3) 0.2870(3) 0.3891(4) 0.100(3) Uani 1 1 d . . . . .
H10I H 0.146136 0.294182 0.420993 0.120 Uiso 1 1 calc R U . . .
C109 C 0.1306(3) 0.2793(2) 0.3536(4) 0.083(3) Uani 1 1 d . . . . .
C110 C 0.1720(3) 0.2811(2) 0.3661(4) 0.070(2) Uani 1 1 d . . . . .
C111 C 0.2095(3) 0.2873(2) 0.4094(4) 0.075(3) Uani 1 1 d . . . . .
H11C H 0.215586 0.291776 0.440352 0.090 Uiso 1 1 calc R U . . .
C112 C 0.2363(3) 0.2859(2) 0.3989(4) 0.069(2) Uani 1 1 d . . . . .
C113 C 0.2808(3) 0.2903(2) 0.4294(3) 0.071(2) Uani 1 1 d . . . . .
C114 C 0.3056(3) 0.2777(3) 0.4767(4) 0.099(3) Uani 1 1 d . . . . .
H11D H 0.294608 0.265058 0.489280 0.118 Uiso 1 1 calc R U . . .
C115 C 0.3466(4) 0.2838(3) 0.5057(4) 0.115(4) Uani 1 1 d . . . . .
H11E H 0.363887 0.275046 0.537879 0.138 Uiso 1 1 calc R U . . .
C116 C 0.3618(3) 0.3029(3) 0.4866(4) 0.099(3) Uani 1 1 d . . . . .
H11F H 0.389700 0.307081 0.506608 0.119 Uiso 1 1 calc R U . . .
C117 C 0.2984(3) 0.3095(2) 0.4127(3) 0.070(2) Uani 1 1 d . . . . .
H11G H 0.281475 0.318303 0.380461 0.084 Uiso 1 1 calc R U . . .
Fe4 Fe 0.35081(4) 0.26931(3) 0.19389(5) 0.0680(4) Uani 1 1 d . . . . .
N37 N 0.3218(3) 0.23461(19) 0.1382(3) 0.088(2) Uani 1 1 d . . . . .
N38 N 0.31688(19) 0.24675(16) 0.2089(3) 0.0600(18) Uani 1 1 d . . . . .
N39 N 0.31195(19) 0.24756(16) 0.2451(2) 0.0565(17) Uani 1 1 d . . . . .
H39B H 0.322350 0.262744 0.268176 0.068 Uiso 1 1 calc R U . . .
N40 N 0.2544(2) 0.2428(2) 0.3189(3) 0.071(2) Uani 1 1 d . . . . .
N41 N 0.3805(3) 0.2904(2) 0.1702(3) 0.083(2) Uani 1 1 d . . . . .
N42 N 0.3109(2) 0.30352(16) 0.1478(3) 0.0636(19) Uani 1 1 d . . . . .
N43 N 0.2724(2) 0.31308(17) 0.1290(3) 0.0599(18) Uani 1 1 d . . . . .
H43B H 0.259578 0.305498 0.139794 0.072 Uiso 1 1 calc R U . . .
N44 N 0.1649(2) 0.37444(18) 0.0707(3) 0.072(2) Uani 1 1 d . . . . .
N45 N 0.3964(2) 0.23811(17) 0.2426(3) 0.084(2) Uani 1 1 d . . . . .
N46 N 0.38096(18) 0.29917(17) 0.2530(3) 0.0609(18) Uani 1 1 d . . . . .
N47 N 0.37888(19) 0.33122(16) 0.2651(3) 0.0579(17) Uani 1 1 d . . . . .
H47A H 0.358672 0.344736 0.245987 0.070 Uiso 1 1 calc R U . . .
N48 N 0.3907(2) 0.41895(18) 0.3531(3) 0.0677(19) Uani 1 1 d . . . . .
C118 C 0.3222(4) 0.2334(3) 0.0983(5) 0.125(3) Uani 1 1 d . U . . .
H11H H 0.339816 0.247523 0.097512 0.150 Uiso 1 1 calc R U . . .
C119 C 0.2964(4) 0.2110(3) 0.0580(5) 0.138(3) Uani 1 1 d . U . . .
H11I H 0.295698 0.211796 0.029921 0.165 Uiso 1 1 calc R U . . .
C120 C 0.2719(4) 0.1877(3) 0.0599(5) 0.134(3) Uani 1 1 d . U . . .
H12B H 0.256107 0.171927 0.034468 0.161 Uiso 1 1 calc R U . . .
C121 C 0.2719(4) 0.1890(3) 0.1017(4) 0.117(3) Uani 1 1 d . U . . .
H12C H 0.256127 0.173763 0.104393 0.141 Uiso 1 1 calc R U . . .
C122 C 0.2961(3) 0.2134(2) 0.1393(4) 0.091(3) Uani 1 1 d . U . . .
C123 C 0.2960(3) 0.2191(2) 0.1818(3) 0.062(2) Uani 1 1 d . . . . .
C124 C 0.2779(3) 0.2025(2) 0.1994(4) 0.072(3) Uani 1 1 d . . . . .
H12D H 0.262038 0.182895 0.186634 0.087 Uiso 1 1 calc R U . . .
C125 C 0.2883(2) 0.2211(2) 0.2402(3) 0.058(2) Uani 1 1 d . . . . .
C126 C 0.2774(2) 0.2176(2) 0.2739(3) 0.060(2) Uani 1 1 d . . . . .
C127 C 0.2758(3) 0.1859(3) 0.2895(4) 0.080(3) Uani 1 1 d . . . . .
H12E H 0.282643 0.166712 0.279943 0.096 Uiso 1 1 calc R U . . .
C128 C 0.2637(3) 0.1829(3) 0.3204(4) 0.099(3) Uani 1 1 d . . . . .
H12F H 0.262301 0.161532 0.331192 0.118 Uiso 1 1 calc R U . . .
C129 C 0.2539(3) 0.2113(3) 0.3344(3) 0.085(3) Uani 1 1 d . . . . .
H12G H 0.246706 0.208867 0.355542 0.102 Uiso 1 1 calc R U . . .
C130 C 0.2666(2) 0.2450(2) 0.2901(3) 0.065(2) Uani 1 1 d . . . . .
H13B H 0.267923 0.266652 0.279962 0.077 Uiso 1 1 calc R U . . .
C131 C 0.4188(3) 0.2824(3) 0.1864(4) 0.101(3) Uani 1 1 d . . . . .
H13C H 0.433463 0.265968 0.211167 0.121 Uiso 1 1 calc R U . . .
C132 C 0.4365(4) 0.2976(3) 0.1677(6) 0.125(4) Uani 1 1 d . . . . .
H13D H 0.462856 0.291890 0.179735 0.150 Uiso 1 1 calc R U . . .
C133 C 0.4144(5) 0.3219(4) 0.1301(7) 0.153(6) Uani 1 1 d . . . . .
H13E H 0.426045 0.331741 0.116452 0.184 Uiso 1 1 calc R U . . .
C134 C 0.3746(4) 0.3319(3) 0.1121(5) 0.109(4) Uani 1 1 d . . . . .
H13F H 0.359800 0.348470 0.087646 0.131 Uiso 1 1 calc R U . . .
C135 C 0.3596(3) 0.3148(3) 0.1341(4) 0.081(3) Uani 1 1 d . . . . .
C136 C 0.3186(3) 0.3220(2) 0.1196(4) 0.075(3) Uani 1 1 d . . . . .
C137 C 0.2856(3) 0.3422(2) 0.0846(4) 0.074(3) Uani 1 1 d . . . . .
H13G H 0.283676 0.356839 0.061529 0.089 Uiso 1 1 calc R U . . .
C138 C 0.2565(3) 0.3360(2) 0.0912(3) 0.064(2) Uani 1 1 d . . . . .
C139 C 0.2156(3) 0.3500(2) 0.0657(4) 0.066(2) Uani 1 1 d . . . . .
C140 C 0.1898(4) 0.3550(2) 0.0138(4) 0.081(3) Uani 1 1 d . . . . .
H14B H 0.198698 0.349484 -0.004857 0.097 Uiso 1 1 calc R U . . .
C141 C 0.1514(4) 0.3680(3) -0.0094(4) 0.090(3) Uani 1 1 d . . . . .
H14C H 0.133540 0.370205 -0.043923 0.108 Uiso 1 1 calc R U . . .
C142 C 0.1397(3) 0.3777(2) 0.0200(4) 0.087(3) Uani 1 1 d . . . . .
H14D H 0.113795 0.386842 0.004401 0.104 Uiso 1 1 calc R U . . .
C143 C 0.2010(3) 0.3606(2) 0.0923(3) 0.067(2) Uani 1 1 d . . . . .
H14E H 0.217746 0.357703 0.126716 0.081 Uiso 1 1 calc R U . . .
C144 C 0.4000(3) 0.2046(3) 0.2362(5) 0.122(4) Uani 1 1 d . . . . .
H14F H 0.380959 0.194393 0.205385 0.146 Uiso 1 1 calc R U . . .
C145 C 0.4328(4) 0.1851(3) 0.2765(6) 0.132(4) Uani 1 1 d . U . . .
H14G H 0.434655 0.162227 0.271063 0.159 Uiso 1 1 calc R U . . .
C146 C 0.4611(4) 0.1981(3) 0.3219(6) 0.135(4) Uani 1 1 d . U . . .
H14H H 0.481790 0.184524 0.347600 0.162 Uiso 1 1 calc R U . . .
C147 C 0.4587(3) 0.2334(2) 0.3296(5) 0.116(3) Uani 1 1 d . U . . .
H14I H 0.477871 0.244148 0.359896 0.140 Uiso 1 1 calc R U . . .
C148 C 0.4244(3) 0.2514(2) 0.2873(5) 0.088(3) Uani 1 1 d . U . . .
C149 C 0.4170(3) 0.2872(2) 0.2931(4) 0.079(3) Uani 1 1 d . U . . .
C150 C 0.4380(3) 0.3117(2) 0.3306(4) 0.075(3) Uani 1 1 d . . . . .
H15B H 0.463403 0.309501 0.361550 0.090 Uiso 1 1 calc R U . . .
C151 C 0.4132(3) 0.3397(2) 0.3119(3) 0.059(2) Uani 1 1 d . . . . .
C152 C 0.4185(2) 0.3731(2) 0.3343(3) 0.059(2) Uani 1 1 d . . . . .
C153 C 0.4562(3) 0.3887(3) 0.3634(4) 0.083(3) Uani 1 1 d . . . . .
H15C H 0.478537 0.378343 0.368138 0.100 Uiso 1 1 calc R U . . .
C154 C 0.4608(3) 0.4194(3) 0.3853(4) 0.092(3) Uani 1 1 d . . . . .
H15D H 0.485803 0.430475 0.403888 0.110 Uiso 1 1 calc R U . . .
C155 C 0.4281(3) 0.4334(2) 0.3796(3) 0.082(3) Uani 1 1 d . . . . .
H15E H 0.431623 0.454229 0.394797 0.099 Uiso 1 1 calc R U . . .
C156 C 0.3876(3) 0.3890(2) 0.3311(3) 0.064(2) Uani 1 1 d . . . . .
H15F H 0.362288 0.378336 0.312179 0.076 Uiso 1 1 calc R U . . .
Fe5 Fe 0.25078(3) 0.36188(3) 0.25813(4) 0.0553(3) Uani 1 1 d . . . . .
Cl1 Cl 0.28352(6) 0.33202(5) 0.23752(8) 0.0707(6) Uani 1 1 d . . . . .
Cl2 Cl 0.21769(7) 0.40370(5) 0.20471(8) 0.0726(6) Uani 1 1 d . . . . .
Cl3 Cl 0.29532(6) 0.38319(6) 0.33326(8) 0.0736(6) Uani 1 1 d . . . . .
Cl4 Cl 0.20762(7) 0.32904(6) 0.25793(8) 0.0759(6) Uani 1 1 d . . . . .
Fe6 Fe 0.500000 0.39244(9) 0.250000 0.1424(11) Uani 1 2 d S T P . .
Cl5 Cl 0.47140(12) 0.36053(13) 0.27312(16) 0.1736(17) Uani 1 1 d . . . . .
Cl6 Cl 0.54674(13) 0.42442(16) 0.3126(2) 0.229(3) Uani 1 1 d . . . . .
F1 F 0.2964(2) 0.58370(14) 0.3337(2) 0.135(2) Uani 1 1 d D U . . .
F2 F 0.2980(2) 0.64119(15) 0.3351(3) 0.153(3) Uani 1 1 d D U . . .
F3 F 0.2904(3) 0.61252(18) 0.2729(3) 0.187(3) Uani 1 1 d D U . . .
F4 F 0.2422(2) 0.6134(2) 0.2810(4) 0.212(4) Uani 1 1 d D U . . .
B1 B 0.2850(4) 0.6129(2) 0.3087(4) 0.115(3) Uani 1 1 d D U . . .
F5 F 0.2441(3) 0.6073(2) 0.4834(3) 0.211(4) Uani 1 1 d D U . . .
F6 F 0.3106(3) 0.6003(2) 0.5268(3) 0.198(3) Uani 1 1 d D U . . .
F7 F 0.2673(3) 0.5570(2) 0.4910(4) 0.231(4) Uani 1 1 d D U . . .
F8 F 0.2710(3) 0.5916(3) 0.4455(3) 0.250(4) Uani 1 1 d D U . . .
B2 B 0.2730(4) 0.5908(4) 0.4866(5) 0.168(4) Uani 1 1 d D U . . .
F9 F 0.5857(2) 0.3080(2) 0.4934(4) 0.232(4) Uani 1 1 d D U . . .
F10 F 0.5276(3) 0.3333(3) 0.4655(4) 0.239(4) Uani 1 1 d D U . . .
F11 F 0.5285(3) 0.2867(4) 0.4331(5) 0.354(8) Uani 1 1 d D U . . .
F12 F 0.5440(4) 0.2859(4) 0.5050(6) 0.333(6) Uani 1 1 d D U . . .
B3 B 0.5467(4) 0.3048(4) 0.4743(6) 0.207(5) Uani 1 1 d D U . . .
F13 F 0.2416(4) 0.1810(4) 0.4092(4) 0.320(7) Uani 1 1 d D U . . .
F14 F 0.2184(4) 0.1767(4) 0.4516(4) 0.284(5) Uani 1 1 d D U . . .
F15 F 0.2788(4) 0.1904(4) 0.4864(4) 0.309(6) Uani 1 1 d D U . . .
F16 F 0.2568(5) 0.1413(3) 0.4573(5) 0.322(6) Uani 1 1 d D U . . .
B4 B 0.2485(5) 0.1738(4) 0.4497(5) 0.241(5) Uani 1 1 d D U . . .
F17 F 0.5363(4) 0.0990(3) 0.4490(5) 0.320(7) Uani 1 1 d D U . . .
F18 F 0.5415(5) 0.1214(6) 0.3950(7) 0.439(10) Uani 1 1 d D U . . .
F19 F 0.4835(4) 0.1122(4) 0.3765(6) 0.405(9) Uani 1 1 d D U . . .
F20 F 0.5211(6) 0.1508(4) 0.4275(7) 0.456(11) Uani 1 1 d D U . . .
B5 B 0.5200(5) 0.1200(4) 0.4119(6) 0.363(9) Uani 1 1 d D U . . .
F21 F -0.0237(3) 0.1638(3) 0.2521(3) 0.203(4) Uani 1 1 d . U . . .
F22 F 0.0219(4) 0.2024(2) 0.2916(3) 0.248(5) Uani 1 1 d . U . . .
B6 B 0.000000 0.1844(8) 0.250000 0.147(5) Uani 1 2 d S TU P . .
F23 F 0.6408(4) 0.2236(3) 0.4716(4) 0.293(5) Uani 1 1 d D U . . .
F24 F 0.5947(7) 0.2617(4) 0.4590(9) 0.519(12) Uani 1 1 d D U . . .
F25 F 0.5742(6) 0.2147(6) 0.4121(6) 0.491(11) Uani 1 1 d D U . . .
F26 F 0.6026(5) 0.2106(4) 0.4959(6) 0.351(6) Uani 1 1 d D U . . .
B7 B 0.6034(5) 0.2262(5) 0.4599(7) 0.412(9) Uani 1 1 d D U . . .
O1S O 0.5709(4) 0.4326(4) 0.4934(5) 0.237(5) Uani 1 1 d D U . . .
C1S C 0.5897(6) 0.4092(4) 0.4933(9) 0.188(6) Uani 1 1 d D U . . .
C2S C 0.5809(5) 0.3962(5) 0.4462(5) 0.208(6) Uani 1 1 d D U . . .
H2SA H 0.598949 0.377619 0.453782 0.312 Uiso 1 1 calc R U . . .
H2SB H 0.553165 0.388392 0.424360 0.312 Uiso 1 1 calc R U . . .
H2SC H 0.584878 0.414048 0.430215 0.312 Uiso 1 1 calc R U . . .
C3S C 0.6229(5) 0.3910(5) 0.5392(6) 0.242(8) Uani 1 1 d D U . . .
H3SA H 0.633583 0.373334 0.530352 0.363 Uiso 1 1 calc R U . . .
H3SB H 0.644301 0.406684 0.561601 0.363 Uiso 1 1 calc R U . . .
H3SC H 0.612317 0.381056 0.555136 0.363 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N10 2.023(6) . ?
Fe1 N2 2.026(7) . ?
Fe1 N6 2.037(6) . ?
Fe1 N1 2.048(8) . ?
Fe1 N9 2.057(7) . ?
Fe1 N5 2.060(7) . ?
N1 C1 1.325(12) . ?
N1 C5 1.364(11) . ?
N2 C6 1.327(10) . ?
N2 N3 1.360(9) . ?
N3 C8 1.332(10) . ?
N3 H3B 0.8600 . ?
N4 C13 1.353(11) . ?
N4 C12 1.354(12) . ?
N5 C18 1.345(11) . ?
N5 C14 1.360(11) . ?
N6 C19 1.336(10) . ?
N6 N7 1.343(8) . ?
N7 C21 1.358(10) . ?
N7 H7B 0.8600 . ?
N8 C26 1.351(10) . ?
N8 C25 1.352(11) . ?
N9 C31 1.355(10) . ?
N9 C27 1.366(11) . ?
N10 C32 1.352(9) . ?
N10 N11 1.357(8) . ?
N11 C34 1.350(9) . ?
N11 H11B 0.8600 . ?
N12 C39 1.337(10) . ?
N12 C38 1.338(11) . ?
C1 C2 1.387(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.347(15) . ?
C2 H2A 0.9300 . ?
C3 C4 1.410(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.400(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.507(13) . ?
C6 C7 1.390(12) . ?
C7 C8 1.385(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.470(12) . ?
C9 C10 1.378(12) . ?
C9 C13 1.378(11) . ?
C10 C11 1.382(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(13) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.357(14) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.412(14) . ?
C16 H16A 0.9300 . ?
C17 C18 1.402(12) . ?
C17 H17A 0.9300 . ?
C18 C19 1.453(12) . ?
C19 C20 1.390(11) . ?
C20 C21 1.346(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.497(12) . ?
C22 C23 1.360(11) . ?
C22 C26 1.372(11) . ?
C23 C24 1.394(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.337(12) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.394(13) . ?
C27 H27A 0.9300 . ?
C28 C29 1.373(14) . ?
C28 H28A 0.9300 . ?
C29 C30 1.383(13) . ?
C29 H29A 0.9300 . ?
C30 C31 1.415(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.460(12) . ?
C32 C33 1.392(11) . ?
C33 C34 1.383(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.469(12) . ?
C35 C36 1.382(12) . ?
C35 C39 1.401(11) . ?
C36 C37 1.373(12) . ?
C36 H36A 0.9300 . ?
C37 C38 1.377(13) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
Fe2 N18 1.982(6) . ?
Fe2 N22 1.998(7) . ?
Fe2 N14 2.021(7) . ?
Fe2 N21 2.031(8) . ?
Fe2 N17 2.042(7) . ?
Fe2 N13 2.047(7) . ?
N13 C40 1.334(11) . ?
N13 C44 1.359(12) . ?
N14 C45 1.346(10) . ?
N14 N15 1.354(8) . ?
N15 C47 1.353(10) . ?
N15 H15G 0.8600 . ?
N16 C51 1.315(12) . ?
N16 C52 1.321(11) . ?
N17 C53 1.326(11) . ?
N17 C57 1.372(11) . ?
N18 C58 1.351(10) . ?
N18 N19 1.370(8) . ?
N19 C60 1.350(10) . ?
N19 H19A 0.8600 . ?
N20 C64 1.324(11) . ?
N20 C65 1.362(10) . ?
N21 C70 1.375(12) . ?
N21 C66 1.384(12) . ?
N22 C71 1.344(10) . ?
N22 N23 1.364(8) . ?
N23 C73 1.364(10) . ?
N23 H23B 0.8600 . ?
N24 C78 1.335(10) . ?
N24 C77 1.343(12) . ?
C40 C41 1.423(16) . ?
C40 H40A 0.9300 . ?
C41 C42 1.353(17) . ?
C41 H41A 0.9300 . ?
C42 C43 1.362(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.400(14) . ?
C43 H43A 0.9300 . ?
C44 C45 1.466(13) . ?
C45 C46 1.392(12) . ?
C46 C47 1.357(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.461(12) . ?
C48 C52 1.385(12) . ?
C48 C49 1.407(13) . ?
C49 C50 1.392(14) . ?
C49 H49A 0.9300 . ?
C50 C51 1.403(14) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C54 1.365(14) . ?
C53 H53A 0.9300 . ?
C54 C55 1.373(15) . ?
C54 H54A 0.9300 . ?
C55 C56 1.422(14) . ?
C55 H55A 0.9300 . ?
C56 C57 1.369(12) . ?
C56 H56A 0.9300 . ?
C57 C58 1.476(12) . ?
C58 C59 1.390(11) . ?
C59 C60 1.395(11) . ?
C59 H59A 0.9300 . ?
C60 C61 1.481(12) . ?
C61 C65 1.361(11) . ?
C61 C62 1.388(12) . ?
C62 C63 1.370(12) . ?
C62 H62A 0.9300 . ?
C63 C64 1.370(13) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 C67 1.336(17) . ?
C66 H66A 0.9300 . ?
C67 C68 1.381(17) . ?
C67 H67A 0.9300 . ?
C68 C69 1.374(15) . ?
C68 H68A 0.9300 . ?
C69 C70 1.348(13) . ?
C69 H69A 0.9300 . ?
C70 C71 1.478(13) . ?
C71 C72 1.388(11) . ?
C72 C73 1.385(11) . ?
C72 H72A 0.9300 . ?
C73 C74 1.451(12) . ?
C74 C75 1.387(12) . ?
C74 C78 1.396(11) . ?
C75 C76 1.381(13) . ?
C75 H75A 0.9300 . ?
C76 C77 1.370(14) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
Fe3 N34 2.127(7) . ?
Fe3 N26 2.133(7) . ?
Fe3 N30 2.145(7) . ?
Fe3 N29 2.192(7) . ?
Fe3 N33 2.193(8) . ?
Fe3 N25 2.197(8) . ?
N25 C83 1.350(11) . ?
N25 C79 1.392(13) . ?
N26 C84 1.331(10) . ?
N26 N27 1.347(8) . ?
N27 C86 1.346(10) . ?
N27 H27B 0.8600 . ?
N28 C91 1.329(10) . ?
N28 C90 1.331(11) . ?
N29 C92 1.361(12) . ?
N29 C96 1.361(11) . ?
N30 N31 1.340(8) . ?
N30 C97 1.345(10) . ?
N31 C99 1.357(10) . ?
N31 H31A 0.8600 . ?
N32 C103 1.319(11) . ?
N32 C104 1.333(10) . ?
N33 C109 1.331(11) . ?
N33 C105 1.334(12) . ?
N34 C110 1.345(10) . ?
N34 N35 1.348(9) . ?
N35 C112 1.362(10) . ?
N35 H35A 0.8600 . ?
N36 C117 1.336(10) . ?
N36 C116 1.344(12) . ?
C79 C80 1.410(16) . ?
C79 H79A 0.9300 . ?
C80 C81 1.347(16) . ?
C80 H80A 0.9300 . ?
C81 C82 1.368(14) . ?
C81 H81A 0.9300 . ?
C82 C83 1.390(13) . ?
C82 H82A 0.9300 . ?
C83 C84 1.453(12) . ?
C84 C85 1.384(11) . ?
C85 C86 1.384(11) . ?
C85 H85A 0.9300 . ?
C86 C87 1.467(11) . ?
C87 C88 1.375(11) . ?
C87 C91 1.392(11) . ?
C88 C89 1.361(12) . ?
C88 H88A 0.9300 . ?
C89 C90 1.401(12) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
C91 H91A 0.9300 . ?
C92 C93 1.361(14) . ?
C92 H92A 0.9300 . ?
C93 C94 1.378(14) . ?
C93 H93A 0.9300 . ?
C94 C95 1.406(13) . ?
C94 H94A 0.9300 . ?
C95 C96 1.387(12) . ?
C95 H95A 0.9300 . ?
C96 C97 1.451(12) . ?
C97 C98 1.392(12) . ?
C98 C99 1.363(11) . ?
C98 H98A 0.9300 . ?
C99 C100 1.492(12) . ?
C100 C101 1.391(12) . ?
C100 C104 1.393(11) . ?
C101 C102 1.368(13) . ?
C101 H10B 0.9300 . ?
C102 C103 1.398(14) . ?
C102 H10C 0.9300 . ?
C103 H10D 0.9300 . ?
C104 H10E 0.9300 . ?
C105 C106 1.428(16) . ?
C105 H10F 0.9300 . ?
C106 C107 1.357(15) . ?
C106 H10G 0.9300 . ?
C107 C108 1.373(13) . ?
C107 H10H 0.9300 . ?
C108 C109 1.397(13) . ?
C108 H10I 0.9300 . ?
C109 C110 1.496(13) . ?
C110 C111 1.356(11) . ?
C111 C112 1.352(11) . ?
C111 H11C 0.9300 . ?
C112 C113 1.474(12) . ?
C113 C114 1.360(12) . ?
C113 C117 1.383(11) . ?
C114 C115 1.367(13) . ?
C114 H11D 0.9300 . ?
C115 C116 1.367(13) . ?
C115 H11E 0.9300 . ?
C116 H11F 0.9300 . ?
C117 H11G 0.9300 . ?
Fe4 N42 1.955(7) . ?
Fe4 N38 1.968(7) . ?
Fe4 N46 1.971(7) . ?
Fe4 N45 1.998(8) . ?
Fe4 N41 2.004(8) . ?
Fe4 N37 2.022(7) . ?
N37 C118 1.357(12) . ?
N37 C122 1.366(11) . ?
N38 C123 1.343(10) . ?
N38 N39 1.355(8) . ?
N39 C125 1.367(9) . ?
N39 H39B 0.8600 . ?
N40 C130 1.343(10) . ?
N40 C129 1.348(11) . ?
N41 C131 1.361(12) . ?
N41 C135 1.369(12) . ?
N42 N43 1.358(8) . ?
N42 C136 1.378(10) . ?
N43 C138 1.361(10) . ?
N43 H43B 0.8600 . ?
N44 C143 1.314(10) . ?
N44 C142 1.364(11) . ?
N45 C148 1.326(12) . ?
N45 C144 1.356(12) . ?
N46 N47 1.343(8) . ?
N46 C149 1.347(11) . ?
N47 C151 1.376(9) . ?
N47 H47A 0.8600 . ?
N48 C155 1.350(11) . ?
N48 C156 1.357(10) . ?
C118 C119 1.413(16) . ?
C118 H11H 0.9300 . ?
C119 C120 1.393(16) . ?
C119 H11I 0.9300 . ?
C120 C121 1.410(15) . ?
C120 H12B 0.9300 . ?
C121 C122 1.412(13) . ?
C121 H12C 0.9300 . ?
C122 C123 1.452(13) . ?
C123 C124 1.372(11) . ?
C124 C125 1.374(11) . ?
C124 H12D 0.9300 . ?
C125 C126 1.463(12) . ?
C126 C127 1.368(12) . ?
C126 C130 1.400(11) . ?
C127 C128 1.409(13) . ?
C127 H12E 0.9300 . ?
C128 C129 1.367(13) . ?
C128 H12F 0.9300 . ?
C129 H12G 0.9300 . ?
C130 H13B 0.9300 . ?
C131 C132 1.360(15) . ?
C131 H13C 0.9300 . ?
C132 C133 1.393(18) . ?
C132 H13D 0.9300 . ?
C133 C134 1.417(17) . ?
C133 H13E 0.9300 . ?
C134 C135 1.396(13) . ?
C134 H13F 0.9300 . ?
C135 C136 1.475(13) . ?
C136 C137 1.388(12) . ?
C137 C138 1.372(12) . ?
C137 H13G 0.9300 . ?
C138 C139 1.460(12) . ?
C139 C140 1.401(12) . ?
C139 C143 1.417(11) . ?
C140 C141 1.370(13) . ?
C140 H14B 0.9300 . ?
C141 C142 1.394(13) . ?
C141 H14C 0.9300 . ?
C142 H14D 0.9300 . ?
C143 H14E 0.9300 . ?
C144 C145 1.427(16) . ?
C144 H14F 0.9300 . ?
C145 C146 1.339(16) . ?
C145 H14G 0.9300 . ?
C146 C147 1.427(14) . ?
C146 H14H 0.9300 . ?
C147 C148 1.442(14) . ?
C147 H14I 0.9300 . ?
C148 C149 1.480(13) . ?
C149 C150 1.395(12) . ?
C150 C151 1.367(11) . ?
C150 H15B 0.9300 . ?
C151 C152 1.464(11) . ?
C152 C156 1.363(11) . ?
C152 C153 1.382(11) . ?
C153 C154 1.365(12) . ?
C153 H15C 0.9300 . ?
C154 C155 1.358(12) . ?
C154 H15D 0.9300 . ?
C155 H15E 0.9300 . ?
C156 H15F 0.9300 . ?
Fe5 Cl2 2.195(2) . ?
Fe5 Cl4 2.198(2) . ?
Fe5 Cl3 2.199(2) . ?
Fe5 Cl1 2.199(2) . ?
Fe6 Cl5 2.168(4) . ?
Fe6 Cl5 2.168(4) 2_655 ?
Fe6 Cl6 2.192(5) 2_655 ?
Fe6 Cl6 2.192(5) . ?
F1 B1 1.330(10) . ?
F2 B1 1.316(10) . ?
F3 B1 1.353(11) . ?
F4 B1 1.412(11) . ?
F5 B2 1.306(12) . ?
F6 B2 1.352(12) . ?
F7 B2 1.373(13) . ?
F8 B2 1.337(12) . ?
F9 B3 1.327(13) . ?
F10 B3 1.298(13) . ?
F11 B3 1.315(13) . ?
F12 B3 1.332(13) . ?
F13 B4 1.249(13) . ?
F14 B4 1.285(13) . ?
F15 B4 1.281(13) . ?
F16 B4 1.308(14) . ?
F17 B5 1.296(15) . ?
F18 B5 1.316(15) . ?
F19 B5 1.267(15) . ?
F20 B5 1.308(15) . ?
F21 B6 1.304(18) . ?
F22 B6 1.321(16) . ?
F23 B7 1.347(15) . ?
F24 B7 1.436(16) . ?
F25 B7 1.376(15) . ?
F26 B7 1.379(15) . ?
O1S C1S 1.206(15) . ?
C1S C3S 1.49(3) . ?
C1S C2S 1.49(2) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?

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
N10 Fe1 N2 97.5(3) . . ?
N10 Fe1 N6 95.8(3) . . ?
N2 Fe1 N6 97.0(3) . . ?
N10 Fe1 N1 91.5(3) . . ?
N2 Fe1 N1 79.4(3) . . ?
N6 Fe1 N1 172.3(3) . . ?
N10 Fe1 N9 78.5(3) . . ?
N2 Fe1 N9 171.9(3) . . ?
N6 Fe1 N9 90.4(3) . . ?
N1 Fe1 N9 93.6(3) . . ?
N10 Fe1 N5 170.1(3) . . ?
N2 Fe1 N5 91.4(3) . . ?
N6 Fe1 N5 78.8(3) . . ?
N1 Fe1 N5 94.3(3) . . ?
N9 Fe1 N5 93.1(3) . . ?
C1 N1 C5 117.0(9) . . ?
C1 N1 Fe1 128.1(9) . . ?
C5 N1 Fe1 114.8(6) . . ?
C6 N2 N3 103.6(7) . . ?
C6 N2 Fe1 117.4(6) . . ?
N3 N2 Fe1 138.5(6) . . ?
C8 N3 N2 112.1(7) . . ?
C8 N3 H3B 124.0 . . ?
N2 N3 H3B 124.0 . . ?
C13 N4 C12 117.0(8) . . ?
C18 N5 C14 118.6(8) . . ?
C18 N5 Fe1 114.9(5) . . ?
C14 N5 Fe1 126.5(8) . . ?
C19 N6 N7 105.1(7) . . ?
C19 N6 Fe1 115.4(6) . . ?
N7 N6 Fe1 139.0(6) . . ?
N6 N7 C21 112.0(6) . . ?
N6 N7 H7B 124.0 . . ?
C21 N7 H7B 124.0 . . ?
C26 N8 C25 116.2(7) . . ?
C31 N9 C27 117.3(8) . . ?
C31 N9 Fe1 115.4(6) . . ?
C27 N9 Fe1 127.3(7) . . ?
C32 N10 N11 104.8(6) . . ?
C32 N10 Fe1 117.0(6) . . ?
N11 N10 Fe1 138.1(6) . . ?
C34 N11 N10 111.5(6) . . ?
C34 N11 H11B 124.3 . . ?
N10 N11 H11B 124.3 . . ?
C39 N12 C38 116.4(8) . . ?
N1 C1 C2 123.1(12) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 119.8(11) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 120.0(11) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 116.2(11) . . ?
C5 C4 H4A 121.9 . . ?
C3 C4 H4A 121.9 . . ?
N1 C5 C4 123.7(9) . . ?
N1 C5 C6 114.4(9) . . ?
C4 C5 C6 121.9(11) . . ?
N2 C6 C7 113.3(8) . . ?
N2 C6 C5 113.5(9) . . ?
C7 C6 C5 133.2(10) . . ?
C8 C7 C6 103.1(8) . . ?
C8 C7 H7A 128.5 . . ?
C6 C7 H7A 128.5 . . ?
N3 C8 C7 107.9(8) . . ?
N3 C8 C9 122.9(8) . . ?
C7 C8 C9 129.2(10) . . ?
C10 C9 C13 117.8(9) . . ?
C10 C9 C8 121.3(9) . . ?
C13 C9 C8 120.8(8) . . ?
C9 C10 C11 121.3(9) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C12 116.8(9) . . ?
C10 C11 H11A 121.6 . . ?
C12 C11 H11A 121.6 . . ?
N4 C12 C11 123.8(9) . . ?
N4 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
N4 C13 C9 123.3(8) . . ?
N4 C13 H13A 118.3 . . ?
C9 C13 H13A 118.3 . . ?
C15 C14 N5 122.2(10) . . ?
C15 C14 H14A 118.9 . . ?
N5 C14 H14A 118.9 . . ?
C14 C15 C16 120.3(10) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 119.1(10) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 117.5(10) . . ?
C18 C17 H17A 121.3 . . ?
C16 C17 H17A 121.3 . . ?
N5 C18 C17 122.3(8) . . ?
N5 C18 C19 114.8(8) . . ?
C17 C18 C19 122.9(10) . . ?
N6 C19 C20 110.0(7) . . ?
N6 C19 C18 115.8(9) . . ?
C20 C19 C18 134.2(10) . . ?
C21 C20 C19 106.9(8) . . ?
C21 C20 H20A 126.5 . . ?
C19 C20 H20A 126.5 . . ?
C20 C21 N7 106.0(7) . . ?
C20 C21 C22 131.6(9) . . ?
N7 C21 C22 122.4(8) . . ?
C23 C22 C26 119.6(8) . . ?
C23 C22 C21 119.4(8) . . ?
C26 C22 C21 120.9(9) . . ?
C22 C23 C24 117.9(9) . . ?
C22 C23 H23A 121.1 . . ?
C24 C23 H23A 121.1 . . ?
C25 C24 C23 119.8(9) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 N8 123.6(8) . . ?
C24 C25 H25A 118.2 . . ?
N8 C25 H25A 118.2 . . ?
N8 C26 C22 122.9(8) . . ?
N8 C26 H26A 118.5 . . ?
C22 C26 H26A 118.5 . . ?
N9 C27 C28 122.0(9) . . ?
N9 C27 H27A 119.0 . . ?
C28 C27 H27A 119.0 . . ?
C29 C28 C27 120.9(10) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 117.8(10) . . ?
C28 C29 H29A 121.1 . . ?
C30 C29 H29A 121.1 . . ?
C29 C30 C31 119.8(9) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
N9 C31 C30 122.1(9) . . ?
N9 C31 C32 114.7(8) . . ?
C30 C31 C32 123.1(9) . . ?
N10 C32 C33 111.4(7) . . ?
N10 C32 C31 114.1(8) . . ?
C33 C32 C31 134.4(9) . . ?
C34 C33 C32 104.7(7) . . ?
C34 C33 H33A 127.7 . . ?
C32 C33 H33A 127.7 . . ?
N11 C34 C33 107.6(7) . . ?
N11 C34 C35 123.3(8) . . ?
C33 C34 C35 129.1(8) . . ?
C36 C35 C39 116.6(8) . . ?
C36 C35 C34 121.9(8) . . ?
C39 C35 C34 121.4(8) . . ?
C37 C36 C35 120.6(9) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 117.8(9) . . ?
C36 C37 H37A 121.1 . . ?
C38 C37 H37A 121.1 . . ?
N12 C38 C37 124.3(9) . . ?
N12 C38 H38A 117.8 . . ?
C37 C38 H38A 117.8 . . ?
N12 C39 C35 124.2(8) . . ?
N12 C39 H39A 117.9 . . ?
C35 C39 H39A 117.9 . . ?
N18 Fe2 N22 98.0(3) . . ?
N18 Fe2 N14 96.3(3) . . ?
N22 Fe2 N14 97.8(3) . . ?
N18 Fe2 N21 90.6(3) . . ?
N22 Fe2 N21 79.2(3) . . ?
N14 Fe2 N21 172.9(3) . . ?
N18 Fe2 N17 79.8(3) . . ?
N22 Fe2 N17 171.8(3) . . ?
N14 Fe2 N17 90.4(3) . . ?
N21 Fe2 N17 92.9(3) . . ?
N18 Fe2 N13 172.0(3) . . ?
N22 Fe2 N13 89.4(3) . . ?
N14 Fe2 N13 79.9(3) . . ?
N21 Fe2 N13 93.5(4) . . ?
N17 Fe2 N13 93.2(3) . . ?
C40 N13 C44 118.2(9) . . ?
C40 N13 Fe2 127.7(9) . . ?
C44 N13 Fe2 114.0(6) . . ?
C45 N14 N15 104.7(7) . . ?
C45 N14 Fe2 115.7(6) . . ?
N15 N14 Fe2 139.4(6) . . ?
C47 N15 N14 111.2(6) . . ?
C47 N15 H15G 124.4 . . ?
N14 N15 H15G 124.4 . . ?
C51 N16 C52 116.4(8) . . ?
C53 N17 C57 117.6(8) . . ?
C53 N17 Fe2 127.2(8) . . ?
C57 N17 Fe2 115.2(6) . . ?
C58 N18 N19 105.1(6) . . ?
C58 N18 Fe2 117.1(6) . . ?
N19 N18 Fe2 137.6(6) . . ?
C60 N19 N18 110.9(6) . . ?
C60 N19 H19A 124.6 . . ?
N18 N19 H19A 124.6 . . ?
C64 N20 C65 115.6(7) . . ?
C70 N21 C66 115.9(9) . . ?
C70 N21 Fe2 115.8(6) . . ?
C66 N21 Fe2 128.3(9) . . ?
C71 N22 N23 104.7(7) . . ?
C71 N22 Fe2 117.3(6) . . ?
N23 N22 Fe2 137.2(6) . . ?
C73 N23 N22 111.2(7) . . ?
C73 N23 H23B 124.4 . . ?
N22 N23 H23B 124.4 . . ?
C78 N24 C77 117.0(8) . . ?
N13 C40 C41 121.0(11) . . ?
N13 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C42 C41 C40 120.3(11) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 118.8(12) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C42 C43 C44 119.8(12) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
N13 C44 C43 121.8(10) . . ?
N13 C44 C45 115.4(9) . . ?
C43 C44 C45 122.8(13) . . ?
N14 C45 C46 111.1(7) . . ?
N14 C45 C44 114.7(10) . . ?
C46 C45 C44 134.2(10) . . ?
C47 C46 C45 105.2(8) . . ?
C47 C46 H46A 127.4 . . ?
C45 C46 H46A 127.4 . . ?
N15 C47 C46 107.8(8) . . ?
N15 C47 C48 123.0(8) . . ?
C46 C47 C48 129.1(10) . . ?
C52 C48 C49 115.4(9) . . ?
C52 C48 C47 123.4(9) . . ?
C49 C48 C47 120.7(10) . . ?
C50 C49 C48 120.1(10) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C51 116.8(11) . . ?
C49 C50 H50A 121.6 . . ?
C51 C50 H50A 121.6 . . ?
N16 C51 C50 124.7(10) . . ?
N16 C51 H51A 117.7 . . ?
C50 C51 H51A 117.7 . . ?
N16 C52 C48 126.5(9) . . ?
N16 C52 H52A 116.7 . . ?
C48 C52 H52A 116.7 . . ?
N17 C53 C54 123.6(10) . . ?
N17 C53 H53A 118.2 . . ?
C54 C53 H53A 118.2 . . ?
C53 C54 C55 119.6(10) . . ?
C53 C54 H54A 120.2 . . ?
C55 C54 H54A 120.2 . . ?
C54 C55 C56 118.6(10) . . ?
C54 C55 H55A 120.7 . . ?
C56 C55 H55A 120.7 . . ?
C57 C56 C55 117.9(10) . . ?
C57 C56 H56A 121.1 . . ?
C55 C56 H56A 121.1 . . ?
C56 C57 N17 122.8(9) . . ?
C56 C57 C58 124.2(10) . . ?
N17 C57 C58 113.1(8) . . ?
N18 C58 C59 111.6(7) . . ?
N18 C58 C57 114.7(8) . . ?
C59 C58 C57 133.7(9) . . ?
C58 C59 C60 104.6(7) . . ?
C58 C59 H59A 127.7 . . ?
C60 C59 H59A 127.7 . . ?
N19 C60 C59 107.9(7) . . ?
N19 C60 C61 121.6(8) . . ?
C59 C60 C61 130.4(9) . . ?
C65 C61 C62 117.6(8) . . ?
C65 C61 C60 121.7(9) . . ?
C62 C61 C60 120.6(8) . . ?
C63 C62 C61 119.6(9) . . ?
C63 C62 H62A 120.2 . . ?
C61 C62 H62A 120.2 . . ?
C64 C63 C62 118.1(9) . . ?
C64 C63 H63A 120.9 . . ?
C62 C63 H63A 120.9 . . ?
N20 C64 C63 124.7(9) . . ?
N20 C64 H64A 117.6 . . ?
C63 C64 H64A 117.6 . . ?
C61 C65 N20 124.3(8) . . ?
C61 C65 H65A 117.9 . . ?
N20 C65 H65A 117.9 . . ?
C67 C66 N21 121.8(13) . . ?
C67 C66 H66A 119.1 . . ?
N21 C66 H66A 119.1 . . ?
C66 C67 C68 121.3(12) . . ?
C66 C67 H67A 119.3 . . ?
C68 C67 H67A 119.3 . . ?
C69 C68 C67 117.9(11) . . ?
C69 C68 H68A 121.0 . . ?
C67 C68 H68A 121.0 . . ?
C70 C69 C68 119.7(11) . . ?
C70 C69 H69A 120.1 . . ?
C68 C69 H69A 120.1 . . ?
C69 C70 N21 123.3(9) . . ?
C69 C70 C71 123.7(11) . . ?
N21 C70 C71 113.0(9) . . ?
N22 C71 C72 112.1(8) . . ?
N22 C71 C70 114.2(10) . . ?
C72 C71 C70 133.8(10) . . ?
C73 C72 C71 104.9(8) . . ?
C73 C72 H72A 127.5 . . ?
C71 C72 H72A 127.5 . . ?
N23 C73 C72 107.1(8) . . ?
N23 C73 C74 121.5(8) . . ?
C72 C73 C74 131.3(10) . . ?
C75 C74 C78 118.0(8) . . ?
C75 C74 C73 119.9(8) . . ?
C78 C74 C73 122.1(8) . . ?
C76 C75 C74 118.7(8) . . ?
C76 C75 H75A 120.7 . . ?
C74 C75 H75A 120.6 . . ?
C77 C76 C75 119.3(9) . . ?
C77 C76 H76A 120.3 . . ?
C75 C76 H76A 120.3 . . ?
N24 C77 C76 123.4(9) . . ?
N24 C77 H77A 118.3 . . ?
C76 C77 H77A 118.3 . . ?
N24 C78 C74 123.5(8) . . ?
N24 C78 H78A 118.2 . . ?
C74 C78 H78A 118.2 . . ?
N34 Fe3 N26 98.1(3) . . ?
N34 Fe3 N30 99.0(3) . . ?
N26 Fe3 N30 96.3(3) . . ?
N34 Fe3 N29 169.9(3) . . ?
N26 Fe3 N29 90.9(3) . . ?
N30 Fe3 N29 75.3(3) . . ?
N34 Fe3 N33 75.4(3) . . ?
N26 Fe3 N33 167.9(3) . . ?
N30 Fe3 N33 94.8(3) . . ?
N29 Fe3 N33 96.5(3) . . ?
N34 Fe3 N25 92.3(3) . . ?
N26 Fe3 N25 75.2(3) . . ?
N30 Fe3 N25 166.8(3) . . ?
N29 Fe3 N25 94.5(3) . . ?
N33 Fe3 N25 94.6(3) . . ?
C83 N25 C79 117.4(9) . . ?
C83 N25 Fe3 115.2(6) . . ?
C79 N25 Fe3 127.4(8) . . ?
C84 N26 N27 104.3(7) . . ?
C84 N26 Fe3 116.8(6) . . ?
N27 N26 Fe3 138.6(6) . . ?
C86 N27 N26 113.0(7) . . ?
C86 N27 H27B 123.5 . . ?
N26 N27 H27B 123.5 . . ?
C91 N28 C90 116.2(7) . . ?
C92 N29 C96 116.3(8) . . ?
C92 N29 Fe3 127.5(7) . . ?
C96 N29 Fe3 116.0(6) . . ?
N31 N30 C97 106.6(7) . . ?
N31 N30 Fe3 137.1(6) . . ?
C97 N30 Fe3 116.0(6) . . ?
N30 N31 C99 111.3(6) . . ?
N30 N31 H31A 124.4 . . ?
C99 N31 H31A 124.4 . . ?
C103 N32 C104 116.7(8) . . ?
C109 N33 C105 118.3(9) . . ?
C109 N33 Fe3 116.4(6) . . ?
C105 N33 Fe3 125.2(8) . . ?
C110 N34 N35 103.3(7) . . ?
C110 N34 Fe3 117.4(6) . . ?
N35 N34 Fe3 138.9(6) . . ?
N34 N35 C112 112.3(7) . . ?
N34 N35 H35A 123.8 . . ?
C112 N35 H35A 123.8 . . ?
C117 N36 C116 116.5(8) . . ?
N25 C79 C80 121.2(11) . . ?
N25 C79 H79A 119.4 . . ?
C80 C79 H79A 119.4 . . ?
C81 C80 C79 119.5(12) . . ?
C81 C80 H80A 120.3 . . ?
C79 C80 H80A 120.3 . . ?
C80 C81 C82 119.8(12) . . ?
C80 C81 H81A 120.1 . . ?
C82 C81 H81A 120.1 . . ?
C81 C82 C83 120.6(10) . . ?
C81 C82 H82A 119.7 . . ?
C83 C82 H82A 119.7 . . ?
N25 C83 C82 121.6(9) . . ?
N25 C83 C84 115.2(9) . . ?
C82 C83 C84 123.2(10) . . ?
N26 C84 C85 111.6(7) . . ?
N26 C84 C83 117.5(9) . . ?
C85 C84 C83 130.9(9) . . ?
C84 C85 C86 105.5(7) . . ?
C84 C85 H85A 127.3 . . ?
C86 C85 H85A 127.3 . . ?
N27 C86 C85 105.6(7) . . ?
N27 C86 C87 124.0(8) . . ?
C85 C86 C87 130.4(9) . . ?
C88 C87 C91 117.9(8) . . ?
C88 C87 C86 121.4(8) . . ?
C91 C87 C86 120.6(8) . . ?
C89 C88 C87 119.5(8) . . ?
C89 C88 H88A 120.2 . . ?
C87 C88 H88A 120.2 . . ?
C88 C89 C90 118.1(9) . . ?
C88 C89 H89A 121.0 . . ?
C90 C89 H89A 121.0 . . ?
N28 C90 C89 123.9(9) . . ?
N28 C90 H90A 118.1 . . ?
C89 C90 H90A 118.1 . . ?
N28 C91 C87 124.2(8) . . ?
N28 C91 H91A 117.9 . . ?
C87 C91 H91A 117.9 . . ?
N29 C92 C93 123.2(10) . . ?
N29 C92 H92A 118.4 . . ?
C93 C92 H92A 118.4 . . ?
C92 C93 C94 120.1(10) . . ?
C92 C93 H93A 119.9 . . ?
C94 C93 H93A 119.9 . . ?
C93 C94 C95 118.9(10) . . ?
C93 C94 H94A 120.5 . . ?
C95 C94 H94A 120.5 . . ?
C96 C95 C94 117.3(10) . . ?
C96 C95 H95A 121.3 . . ?
C94 C95 H95A 121.3 . . ?
N29 C96 C95 124.1(8) . . ?
N29 C96 C97 114.2(8) . . ?
C95 C96 C97 121.7(10) . . ?
N30 C97 C98 108.6(7) . . ?
N30 C97 C96 118.1(9) . . ?
C98 C97 C96 133.2(9) . . ?
C99 C98 C97 107.3(8) . . ?
C99 C98 H98A 126.3 . . ?
C97 C98 H98A 126.3 . . ?
N31 C99 C98 106.1(8) . . ?
N31 C99 C100 123.3(8) . . ?
C98 C99 C100 130.5(9) . . ?
C101 C100 C104 118.4(8) . . ?
C101 C100 C99 120.8(9) . . ?
C104 C100 C99 120.7(8) . . ?
C102 C101 C100 117.9(9) . . ?
C102 C101 H10B 121.1 . . ?
C100 C101 H10B 121.1 . . ?
C101 C102 C103 119.4(10) . . ?
C101 C102 H10C 120.3 . . ?
C103 C102 H10C 120.3 . . ?
N32 C103 C102 123.7(9) . . ?
N32 C103 H10D 118.1 . . ?
C102 C103 H10D 118.1 . . ?
N32 C104 C100 123.9(8) . . ?
N32 C104 H10E 118.0 . . ?
C100 C104 H10E 118.0 . . ?
N33 C105 C106 119.8(11) . . ?
N33 C105 H10F 120.1 . . ?
C106 C105 H10F 120.1 . . ?
C107 C106 C105 121.2(11) . . ?
C107 C106 H10G 119.4 . . ?
C105 C106 H10G 119.4 . . ?
C106 C107 C108 118.1(11) . . ?
C106 C107 H10H 121.0 . . ?
C108 C107 H10H 121.0 . . ?
C107 C108 C109 118.5(10) . . ?
C107 C108 H10I 120.8 . . ?
C109 C108 H10I 120.8 . . ?
N33 C109 C108 123.9(9) . . ?
N33 C109 C110 114.8(9) . . ?
C108 C109 C110 121.3(10) . . ?
N34 C110 C111 112.0(8) . . ?
N34 C110 C109 115.8(9) . . ?
C111 C110 C109 132.2(10) . . ?
C112 C111 C110 106.9(8) . . ?
C112 C111 H11C 126.6 . . ?
C110 C111 H11C 126.6 . . ?
C111 C112 N35 105.6(8) . . ?
C111 C112 C113 133.3(10) . . ?
N35 C112 C113 121.2(9) . . ?
C114 C113 C117 118.2(8) . . ?
C114 C113 C112 120.2(9) . . ?
C117 C113 C112 121.4(9) . . ?
C113 C114 C115 119.6(10) . . ?
C113 C114 H11D 120.2 . . ?
C115 C114 H11D 120.2 . . ?
C116 C115 C114 119.0(10) . . ?
C116 C115 H11E 120.5 . . ?
C114 C115 H11E 120.5 . . ?
N36 C116 C115 123.1(9) . . ?
N36 C116 H11F 118.4 . . ?
C115 C116 H11F 118.4 . . ?
N36 C117 C113 123.6(8) . . ?
N36 C117 H11G 118.2 . . ?
C113 C117 H11G 118.2 . . ?
N42 Fe4 N38 97.3(3) . . ?
N42 Fe4 N46 95.9(3) . . ?
N38 Fe4 N46 96.8(3) . . ?
N42 Fe4 N45 173.5(3) . . ?
N38 Fe4 N45 88.5(3) . . ?
N46 Fe4 N45 80.4(3) . . ?
N42 Fe4 N41 79.8(4) . . ?
N38 Fe4 N41 173.2(3) . . ?
N46 Fe4 N41 89.7(3) . . ?
N45 Fe4 N41 94.7(4) . . ?
N42 Fe4 N37 89.3(3) . . ?
N38 Fe4 N37 79.8(3) . . ?
N46 Fe4 N37 174.0(3) . . ?
N45 Fe4 N37 94.6(3) . . ?
N41 Fe4 N37 94.0(3) . . ?
C118 N37 C122 119.0(9) . . ?
C118 N37 Fe4 126.0(7) . . ?
C122 N37 Fe4 114.6(6) . . ?
C123 N38 N39 104.3(6) . . ?
C123 N38 Fe4 116.9(6) . . ?
N39 N38 Fe4 138.0(5) . . ?
N38 N39 C125 111.1(6) . . ?
N38 N39 H39B 124.4 . . ?
C125 N39 H39B 124.4 . . ?
C130 N40 C129 116.2(8) . . ?
C131 N41 C135 117.9(9) . . ?
C131 N41 Fe4 126.1(8) . . ?
C135 N41 Fe4 115.9(6) . . ?
N43 N42 C136 103.2(7) . . ?
N43 N42 Fe4 137.9(6) . . ?
C136 N42 Fe4 118.3(7) . . ?
N42 N43 C138 112.4(7) . . ?
N42 N43 H43B 123.8 . . ?
C138 N43 H43B 123.8 . . ?
C143 N44 C142 118.4(8) . . ?
C148 N45 C144 117.3(9) . . ?
C148 N45 Fe4 115.3(6) . . ?
C144 N45 Fe4 127.1(8) . . ?
N47 N46 C149 105.0(6) . . ?
N47 N46 Fe4 138.4(5) . . ?
C149 N46 Fe4 116.1(6) . . ?
N46 N47 C151 111.3(6) . . ?
N46 N47 H47A 124.4 . . ?
C151 N47 H47A 124.4 . . ?
C155 N48 C156 114.6(7) . . ?
N37 C118 C119 121.3(11) . . ?
N37 C118 H11H 119.3 . . ?
C119 C118 H11H 119.3 . . ?
C120 C119 C118 120.5(12) . . ?
C120 C119 H11I 119.8 . . ?
C118 C119 H11I 119.8 . . ?
C119 C120 C121 117.7(11) . . ?
C119 C120 H12B 121.2 . . ?
C121 C120 H12B 121.2 . . ?
C120 C121 C122 119.6(11) . . ?
C120 C121 H12C 120.2 . . ?
C122 C121 H12C 120.2 . . ?
N37 C122 C121 121.7(10) . . ?
N37 C122 C123 113.8(8) . . ?
C121 C122 C123 124.5(9) . . ?
N38 C123 C124 112.5(8) . . ?
N38 C123 C122 114.2(8) . . ?
C124 C123 C122 133.3(9) . . ?
C123 C124 C125 105.1(7) . . ?
C123 C124 H12D 127.4 . . ?
C125 C124 H12D 127.4 . . ?
N39 C125 C124 107.0(7) . . ?
N39 C125 C126 120.8(8) . . ?
C124 C125 C126 132.1(8) . . ?
C127 C126 C130 116.7(9) . . ?
C127 C126 C125 119.7(9) . . ?
C130 C126 C125 123.5(8) . . ?
C126 C127 C128 119.0(9) . . ?
C126 C127 H12E 120.5 . . ?
C128 C127 H12E 120.5 . . ?
C129 C128 C127 119.9(9) . . ?
C129 C128 H12F 120.0 . . ?
C127 C128 H12F 120.0 . . ?
N40 C129 C128 122.6(9) . . ?
N40 C129 H12G 118.7 . . ?
C128 C129 H12G 118.7 . . ?
N40 C130 C126 125.6(8) . . ?
N40 C130 H13B 117.2 . . ?
C126 C130 H13B 117.2 . . ?
C132 C131 N41 122.3(11) . . ?
C132 C131 H13C 118.9 . . ?
N41 C131 H13C 118.9 . . ?
C131 C132 C133 119.0(12) . . ?
C131 C132 H13D 120.5 . . ?
C133 C132 H13D 120.5 . . ?
C132 C133 C134 121.8(12) . . ?
C132 C133 H13E 119.1 . . ?
C134 C133 H13E 119.1 . . ?
C135 C134 C133 114.4(12) . . ?
C135 C134 H13F 122.8 . . ?
C133 C134 H13F 122.8 . . ?
N41 C135 C134 124.5(9) . . ?
N41 C135 C136 113.8(9) . . ?
C134 C135 C136 121.7(11) . . ?
N42 C136 C137 111.7(8) . . ?
N42 C136 C135 111.8(10) . . ?
C137 C136 C135 136.5(10) . . ?
C138 C137 C136 105.3(8) . . ?
C138 C137 H13G 127.4 . . ?
C136 C137 H13G 127.4 . . ?
N43 C138 C137 107.4(8) . . ?
N43 C138 C139 121.9(9) . . ?
C137 C138 C139 130.7(10) . . ?
C140 C139 C143 117.0(9) . . ?
C140 C139 C138 121.3(9) . . ?
C143 C139 C138 121.7(9) . . ?
C141 C140 C139 120.3(9) . . ?
C141 C140 H14B 119.9 . . ?
C139 C140 H14B 119.9 . . ?
C140 C141 C142 118.5(10) . . ?
C140 C141 H14C 120.7 . . ?
C142 C141 H14C 120.7 . . ?
N44 C142 C141 122.4(9) . . ?
N44 C142 H14D 118.8 . . ?
C141 C142 H14D 118.8 . . ?
N44 C143 C139 123.3(8) . . ?
N44 C143 H14E 118.3 . . ?
C139 C143 H14E 118.3 . . ?
N45 C144 C145 120.1(12) . . ?
N45 C144 H14F 120.0 . . ?
C145 C144 H14F 120.0 . . ?
C146 C145 C144 123.2(11) . . ?
C146 C145 H14G 118.4 . . ?
C144 C145 H14G 118.4 . . ?
C145 C146 C147 118.0(11) . . ?
C145 C146 H14H 121.0 . . ?
C147 C146 H14H 121.0 . . ?
C146 C147 C148 115.5(11) . . ?
C146 C147 H14I 122.2 . . ?
C148 C147 H14I 122.2 . . ?
N45 C148 C147 125.8(9) . . ?
N45 C148 C149 114.6(9) . . ?
C147 C148 C149 119.5(11) . . ?
N46 C149 C150 111.6(7) . . ?
N46 C149 C148 113.0(9) . . ?
C150 C149 C148 135.4(10) . . ?
C151 C150 C149 105.0(8) . . ?
C151 C150 H15B 127.5 . . ?
C149 C150 H15B 127.5 . . ?
C150 C151 N47 107.2(7) . . ?
C150 C151 C152 130.5(8) . . ?
N47 C151 C152 122.3(7) . . ?
C156 C152 C153 116.6(8) . . ?
C156 C152 C151 122.1(8) . . ?
C153 C152 C151 121.0(8) . . ?
C154 C153 C152 120.1(9) . . ?
C154 C153 H15C 119.9 . . ?
C152 C153 H15C 119.9 . . ?
C155 C154 C153 118.9(9) . . ?
C155 C154 H15D 120.6 . . ?
C153 C154 H15D 120.6 . . ?
N48 C155 C154 124.1(9) . . ?
N48 C155 H15E 118.0 . . ?
C154 C155 H15E 118.0 . . ?
N48 C156 C152 125.6(8) . . ?
N48 C156 H15F 117.2 . . ?
C152 C156 H15F 117.2 . . ?
Cl2 Fe5 Cl4 109.78(10) . . ?
Cl2 Fe5 Cl3 109.12(10) . . ?
Cl4 Fe5 Cl3 109.61(10) . . ?
Cl2 Fe5 Cl1 109.60(10) . . ?
Cl4 Fe5 Cl1 109.85(10) . . ?
Cl3 Fe5 Cl1 108.86(9) . . ?
Cl5 Fe6 Cl5 109.3(3) . 2_655 ?
Cl5 Fe6 Cl6 108.93(16) . 2_655 ?
Cl5 Fe6 Cl6 109.8(2) 2_655 2_655 ?
Cl5 Fe6 Cl6 109.8(2) . . ?
Cl5 Fe6 Cl6 108.93(17) 2_655 . ?
Cl6 Fe6 Cl6 110.0(4) 2_655 . ?
F2 B1 F1 117.3(9) . . ?
F2 B1 F3 113.3(9) . . ?
F1 B1 F3 111.7(9) . . ?
F2 B1 F4 105.5(9) . . ?
F1 B1 F4 104.3(8) . . ?
F3 B1 F4 103.1(9) . . ?
F5 B2 F8 115.2(12) . . ?
F5 B2 F6 112.5(10) . . ?
F8 B2 F6 109.9(11) . . ?
F5 B2 F7 106.4(11) . . ?
F8 B2 F7 103.1(10) . . ?
F6 B2 F7 109.1(11) . . ?
F10 B3 F11 110.5(12) . . ?
F10 B3 F9 114.6(12) . . ?
F11 B3 F9 108.0(11) . . ?
F10 B3 F12 109.4(12) . . ?
F11 B3 F12 104.8(12) . . ?
F9 B3 F12 109.0(12) . . ?
F13 B4 F15 112.1(12) . . ?
F13 B4 F14 116.9(13) . . ?
F15 B4 F14 108.3(12) . . ?
F13 B4 F16 107.0(12) . . ?
F15 B4 F16 108.9(13) . . ?
F14 B4 F16 103.0(12) . . ?
F19 B5 F17 112.2(13) . . ?
F19 B5 F20 109.4(13) . . ?
F17 B5 F20 109.3(13) . . ?
F19 B5 F18 109.3(13) . . ?
F17 B5 F18 110.7(13) . . ?
F20 B5 F18 105.7(13) . . ?
F21 B6 F21 103(2) . 2 ?
F21 B6 F22 109.8(7) . 2 ?
F21 B6 F22 109.0(6) 2 2 ?
F21 B6 F22 109.0(6) . . ?
F21 B6 F22 109.8(7) 2 . ?
F22 B6 F22 115(2) 2 . ?
F23 B7 F25 110.5(13) . . ?
F23 B7 F26 110.4(12) . . ?
F25 B7 F26 114.4(13) . . ?
F23 B7 F24 108.0(13) . . ?
F25 B7 F24 105.2(12) . . ?
F26 B7 F24 108.1(12) . . ?
O1S C1S C3S 124(2) . . ?
O1S C1S C2S 122(2) . . ?
C3S C1S C2S 114.5(17) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

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
N3 H3B N44 0.86 2.11 2.853(10) 144.7 . yes
N7 H7B N20 0.86 2.11 2.868(9) 146.6 . yes
N11 H11B N32 0.86 2.08 2.833(10) 145.8 . yes
N15 H15G N12 0.86 2.09 2.851(10) 147.8 . yes
N19 H19A N48 0.86 2.06 2.815(10) 146.3 . yes
N23 H23B N36 0.86 2.08 2.790(10) 140.1 . yes
N27 H27B N4 0.86 2.11 2.845(10) 143.5 . yes
N31 H31A N16 0.86 2.06 2.814(10) 146.5 . yes
N35 H35A N40 0.86 2.08 2.825(10) 144.0 . yes
N39 H39B N24 0.86 2.10 2.861(10) 146.9 . yes
N43 H43B N28 0.86 2.07 2.828(10) 146.0 . yes
N47 H47A N8 0.86 2.10 2.857(9) 146.7 . yes

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_Fe4Td_275K
_database_code_depnum_ccdc_archive 'CCDC 2334716'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'8(C39 H30 Fe N12), 3(Cl4 Fe), 13(B F4), 23(C3 H6 O)'
_chemical_formula_sum            'C381 H378 B13 Cl12 F52 Fe11 N96 O23'
_chemical_formula_weight         8838.1

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
B B 0.0017 0.0007
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0065 0.0035
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 0.0109
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Cl Cl 0.1549 0.1679
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.02(4)
_cell_length_b                   39.04(2)
_cell_length_c                   33.58(2)
_cell_angle_alpha                90
_cell_angle_beta                 127.471(4)
_cell_angle_gamma                90
_cell_volume                     42681(53)
_cell_formula_units_Z            4
_cell_measurement_temperature    275(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.68

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             18015
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.612
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      275(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74526
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.283
_diffrn_reflns_theta_max         21.835
_diffrn_reflns_theta_full        21.830
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measured_fraction_theta_full 0.794
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_Laue_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.794
_reflns_number_total             18873
_reflns_number_gt                13834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;All non-hydrogens were refined anisotropically. Hydrogens
 were placed geometrically on their carrier atom, even those on the
 pyrazole N atoms (AFIX 43) due to unstable refinement as free hydrogens
 probably related to the poor data/parameter ratio and overall resolution
 of the data. The BF4 anions and the lattice acetone molecules showed 
 significant thermal disorder and were refined with 1,2 and 1,3 distance 
 restraints as well as displacement parameters restraints. 
 At the end of the refinement there remained a relatively large portion 
 of the cell with only weak electron density peaks that could not be 
 modelled as lattice acetone molecules. The void space was therefore 
 analyzed and taken into account with PLATON/SQUEEZE that identified four 
 large voids of 2297 cubic angstroms per cell, with 602 electrons in each void. 
 These figures are reasonable for 15 diffuse acetone molecules per void, thus 60 
 per cell and 15 per formula unit. This agrees well with data for the same 
 crystal at 100 K, in which 22 lattice acetone molecules per formula unit could 
 be modelled, in additon to one diffuse taken into account with SQUEEZE. 

# SQUEEZE RESULTS (Version = 230523)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.021  0.022  0.229      2297       602 ' '
   2 -0.021 -0.022  0.729      2293       602 ' '
   3 -0.014  0.522  0.736      2297       602 ' '
   4  0.029  0.478  0.279      2293       602 ' '
   5  0.180  0.315  0.494        35         2 ' '
   6  0.180  0.685  0.994        36         2 ' '
   7  0.320  0.185  0.506        36         2 ' '
   8  0.320  0.815  0.006        35         2 ' '
   9  0.680  0.185  0.994        36         2 ' '
  10  0.680  0.815  0.494        35         2 ' '
  11  0.820  0.315  0.006        35         2 ' '
  12  0.820  0.685  0.506        36         2 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?,SQUEEZE
;

_vrf_THETM01_Fe4Td_275K          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5103      
RESPONSE: Crystals were weakly diffracting, likely in part due
to a large portion of the cell being occupied by diffuse lattice solvent.
Note a that the crystal was protected from ambient atmosphere with a
Mitegen polyester tube with little solvent, to prevent loss of these
lattice acetone molecule. The present data were cut 
at 0.98 angstrom resolution as then I/sigma(I) was below 3 and Rmerge
above 30%. This results in poor values of theta_max and theta_full, as
well as relatively poor data over parameters ratio.
;

_vrf_PLAT027_Fe4Td_275K          
;
PROBLEM:  _diffrn_reflns_theta_full value (too) Low ......      21.83 Degree     
RESPONSE: Crystals were weakly diffracting, likely in part due
to a large portion of the cell being occupied by diffuse lattice solvent.
Note a that the crystal was protected from ambient atmosphere with a
Mitegen polyester tube with little solvent, to prevent loss of these
lattice acetone molecule. The present data were cut 
at 0.98 angstrom resolution as then I/sigma(I) was below 3 and Rmerge
above 30%. This results in poor values of theta_max and theta_full, as
well as relatively poor data over parameters ratio.
;

_vrf_PLAT088_Fe4Td_275K          
;
PROBLEM:  Poor Data / Parameter Ratio ....................       7.94 Note      
RESPONSE: Crystals were weakly diffracting, likely in part due
to a large portion of the cell being occupied by diffuse lattice solvent.
Note a that the crystal was protected from ambient atmosphere with a
Mitegen polyester tube with little solvent, to prevent loss of these
lattice acetone molecule. The present data were cut 
at 0.98 angstrom resolution as then I/sigma(I) was below 3 and Rmerge
above 30%. This results in poor values of theta_max and theta_full, as
well as relatively poor data over parameters ratio.
;

_vrf_PLAT260_Fe4Td_275K          
;
PROBLEM: Large Average Ueq of Residue Including           
RESPONSE: The BF4 anions and lattice acetone molecules showed thermal 
disorder some very significant, resulting in this alert. These 
were refined with 1,2 and 1,3 distance restraints as well as 
displacement parameters restraints (SIMU/DELU). 
;

_vrf_FORMU01_Fe4Td_275K          
;
PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.     
RESPONSE: A large portion of the cell with only weak electron density peaks
was analyzed and taken into account with PLATON/SQUEEZE that identified four
large voids of 2297 cubic angstroms per cell, with 602 electrons in each void.
These figures are reasonable for 15 diffuse acetone molecules per void, and thus
per formula unit, which agrees well with data for the same crystal at 100 K, in 
which 22 lattice acetone molecules per formula unit could be modelled, in additon
to one diffuse taken into account with SQUEEZE. The formula (and density, mu)
therefore includes these diffuse acetone moelcules, resulting in a discrepancy
with the formula (and density, mu) calculated on basis of the atom list.
;

_vrf_CELLZ01_Fe4Td_275K          
;
PROBLEM:  Difference between formula and atom_site contents detected.     
RESPONSE: A large portion of the cell with only weak electron density peaks
was analyzed and taken into account with PLATON/SQUEEZE that identified four
large voids of 2297 cubic angstroms per cell, with 602 electrons in each void.
These figures are reasonable for 15 diffuse acetone molecules per void, and thus
per formula unit, which agrees well with data for the same crystal at 100 K, in 
which 22 lattice acetone molecules per formula unit could be modelled, in additon
to one diffuse taken into account with SQUEEZE. The formula (and density, mu)
therefore includes these diffuse acetone moelcules, resulting in a discrepancy
with the formula (and density, mu) calculated on basis of the atom list.
;

_vrf_PLAT029_Fe4Td_275K          
;
PROBLEM:   _diffrn_measured_fraction_theta_full value Low .      0.794 Why?    
RESPONSE: Most likely this is due to a cusp of data missing resulting from
the crystal centering getting worse throughout the measurement, as
visually seen on optical images of the crystal. We hypothetized that the
origin is a mechanical drift either on the goniometer head, as it remained
upon re-centering the crystal. The same effect was also observed during the
following dataset aquired on the same crystal at 200K, but not for the
posterior dataset at 100K. Because they are part of a study done on the 
same crystal (300K, 275K, 200K, 100K) we still consider the present data
are useful, despite the poor completeness.
;

_vrf_PLAT911_Fe4Td_275K          
;
PROBLEM:   Missing FCF Refl Between Thmin & STh/L=    0.510       4904 Report   
RESPONSE: Most likely this is due to a cusp of data missing resulting from
the crystal centering getting worse throughout the measurement, as
visually seen on optical images of the crystal. We hypothetized that the
origin is a mechanical drift either on the goniometer head, as it remained
upon re-centering the crystal. The same effect was also observed during the
following dataset aquired on the same crystal at 200K, but not for the
posterior dataset at 100K. Because they are part of a study done on the 
same crystal (300K, 275K, 200K, 100K) we still consider the present data
are useful, despite the poor completeness.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1963P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18873
_refine_ls_number_parameters     2378
_refine_ls_number_restraints     651
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2496
_refine_ls_wR_factor_gt          0.2337
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64622(3) 0.48981(2) 0.08848(3) 0.0518(3) Uani 1 1 d . . . . .
N1 N 0.59742(19) 0.51340(14) 0.0765(2) 0.0671(16) Uani 1 1 d . . . . .
N2 N 0.61631(16) 0.44922(13) 0.08847(19) 0.0553(13) Uani 1 1 d . . . . .
N3 N 0.62036(16) 0.41504(13) 0.0922(2) 0.0552(13) Uani 1 1 d . . . . .
H3B H 0.641815 0.404093 0.100335 0.066 Uiso 1 1 calc R U . . .
N4 N 0.61097(19) 0.30900(16) 0.1238(2) 0.0710(16) Uani 1 1 d . . . . .
N5 N 0.61844(16) 0.48294(14) 0.0148(2) 0.0610(15) Uani 1 1 d . . . . .
N6 N 0.68949(14) 0.46309(13) 0.09133(19) 0.0522(13) Uani 1 1 d . . . . .
N7 N 0.72791(15) 0.45238(13) 0.12666(19) 0.0514(12) Uani 1 1 d . . . . .
H7B H 0.740324 0.453493 0.158453 0.062 Uiso 1 1 calc R U . . .
N8 N 0.83779(17) 0.38855(14) 0.2018(2) 0.0657(15) Uani 1 1 d . . . . .
N9 N 0.67285(17) 0.53471(13) 0.0907(2) 0.0620(14) Uani 1 1 d . . . . .
N10 N 0.68079(14) 0.49996(13) 0.16182(19) 0.0510(12) Uani 1 1 d . . . . .
N11 N 0.68763(15) 0.48680(13) 0.2032(2) 0.0539(13) Uani 1 1 d . . . . .
H11B H 0.677737 0.467650 0.204165 0.065 Uiso 1 1 calc R U . . .
N12 N 0.75133(17) 0.45818(14) 0.3595(2) 0.0620(14) Uani 1 1 d . . . . .
C1 C 0.5897(3) 0.5470(2) 0.0724(3) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.608562 0.562246 0.075596 0.097 Uiso 1 1 calc R U . . .
C2 C 0.5542(3) 0.5598(3) 0.0637(4) 0.100(3) Uani 1 1 d . . . . .
H2A H 0.549613 0.583263 0.060058 0.120 Uiso 1 1 calc R U . . .
C3 C 0.5264(3) 0.5391(2) 0.0603(4) 0.095(3) Uani 1 1 d . . . . .
H3A H 0.502840 0.548033 0.054342 0.114 Uiso 1 1 calc R U . . .
C4 C 0.5340(3) 0.5031(2) 0.0660(3) 0.088(2) Uani 1 1 d . . . . .
H4A H 0.516216 0.487786 0.065190 0.106 Uiso 1 1 calc R U . . .
C5 C 0.5695(2) 0.4920(2) 0.0728(3) 0.068(2) Uani 1 1 d . . . . .
C6 C 0.58047(19) 0.45605(17) 0.0783(2) 0.0589(17) Uani 1 1 d . . . . .
C7 C 0.5602(2) 0.42546(17) 0.0734(3) 0.0626(18) Uani 1 1 d . . . . .
H7A H 0.534515 0.422975 0.066022 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5866(2) 0.40038(17) 0.0817(2) 0.0564(17) Uani 1 1 d . . . . .
C9 C 0.5834(2) 0.36290(17) 0.0830(3) 0.0625(18) Uani 1 1 d . . . . .
C10 C 0.5463(2) 0.3465(2) 0.0460(3) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.523755 0.359064 0.020507 0.103 Uiso 1 1 calc R U . . .
C11 C 0.5438(3) 0.3117(2) 0.0481(4) 0.102(3) Uani 1 1 d . . . . .
H11A H 0.520286 0.300000 0.022760 0.123 Uiso 1 1 calc R U . . .
C12 C 0.5767(3) 0.2944(2) 0.0881(3) 0.082(2) Uani 1 1 d . . . . .
H12A H 0.574310 0.270883 0.089882 0.098 Uiso 1 1 calc R U . . .
C13 C 0.6141(2) 0.34291(17) 0.1207(3) 0.0645(18) Uani 1 1 d . . . . .
H13A H 0.638690 0.353457 0.145802 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5804(2) 0.4931(2) -0.0237(3) 0.081(2) Uani 1 1 d . . . . .
H14A H 0.564841 0.505276 -0.016844 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5638(3) 0.4862(3) -0.0729(3) 0.118(4) Uani 1 1 d . . . . .
H15A H 0.537185 0.493315 -0.098551 0.141 Uiso 1 1 calc R U . . .
C16 C 0.5859(3) 0.4691(3) -0.0841(3) 0.091(3) Uani 1 1 d . . . . .
H16A H 0.574804 0.464657 -0.117288 0.110 Uiso 1 1 calc R U . . .
C17 C 0.6257(3) 0.4582(2) -0.0452(3) 0.085(2) Uani 1 1 d . . . . .
H17A H 0.641579 0.446114 -0.051700 0.102 Uiso 1 1 calc R U . . .
C18 C 0.6405(2) 0.46608(17) 0.0034(3) 0.0599(17) Uani 1 1 d . . . . .
C19 C 0.68210(19) 0.45711(16) 0.0479(2) 0.0506(15) Uani 1 1 d . . . . .
C20 C 0.7158(2) 0.44179(16) 0.0547(3) 0.0594(17) Uani 1 1 d . . . . .
H20A H 0.718331 0.434628 0.030289 0.071 Uiso 1 1 calc R U . . .
C21 C 0.74411(18) 0.43973(15) 0.1053(2) 0.0491(15) Uani 1 1 d . . . . .
C22 C 0.78668(19) 0.42468(15) 0.1355(3) 0.0541(16) Uani 1 1 d . . . . .
C23 C 0.8108(2) 0.43018(19) 0.1208(3) 0.0699(19) Uani 1 1 d . . . . .
H23A H 0.801424 0.443183 0.092487 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8496(3) 0.4158(2) 0.1492(4) 0.082(2) Uani 1 1 d . . . . .
H24A H 0.867719 0.420640 0.142015 0.098 Uiso 1 1 calc R U . . .
C25 C 0.8609(2) 0.3948(2) 0.1875(3) 0.073(2) Uani 1 1 d . . . . .
H25A H 0.886372 0.384168 0.204827 0.087 Uiso 1 1 calc R U . . .
C26 C 0.80098(19) 0.40384(16) 0.1753(3) 0.0574(17) Uani 1 1 d . . . . .
H26A H 0.784211 0.399913 0.184794 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6679(2) 0.55054(19) 0.0521(3) 0.0711(19) Uani 1 1 d . . . . .
H27A H 0.649052 0.541861 0.019893 0.085 Uiso 1 1 calc R U . . .
C28 C 0.6902(3) 0.5795(2) 0.0588(3) 0.080(2) Uani 1 1 d . . . . .
H28A H 0.687372 0.589296 0.031572 0.096 Uiso 1 1 calc R U . . .
C29 C 0.7167(3) 0.5941(2) 0.1060(4) 0.087(2) Uani 1 1 d . . . . .
H29A H 0.731243 0.613916 0.110731 0.104 Uiso 1 1 calc R U . . .
C30 C 0.7211(3) 0.57854(18) 0.1455(3) 0.074(2) Uani 1 1 d . . . . .
H30A H 0.738750 0.587671 0.177674 0.088 Uiso 1 1 calc R U . . .
C31 C 0.6986(2) 0.54872(15) 0.1371(3) 0.0553(16) Uani 1 1 d . . . . .
C32 C 0.70127(19) 0.52983(16) 0.1762(2) 0.0531(16) Uani 1 1 d . . . . .
C33 C 0.7209(2) 0.53587(16) 0.2261(3) 0.0585(16) Uani 1 1 d . . . . .
H33A H 0.736809 0.554823 0.244598 0.070 Uiso 1 1 calc R U . . .
C34 C 0.71212(19) 0.50755(15) 0.2434(2) 0.0532(16) Uani 1 1 d . . . . .
C35 C 0.7249(2) 0.49911(17) 0.2927(2) 0.0576(16) Uani 1 1 d . . . . .
C36 C 0.7287(2) 0.52481(18) 0.3255(3) 0.0692(19) Uani 1 1 d . . . . .
H36A H 0.721454 0.547303 0.314287 0.083 Uiso 1 1 calc R U . . .
C37 C 0.7427(2) 0.5169(2) 0.3724(3) 0.076(2) Uani 1 1 d . . . . .
H37A H 0.745115 0.533525 0.393837 0.091 Uiso 1 1 calc R U . . .
C38 C 0.7535(2) 0.4831(2) 0.3876(3) 0.077(2) Uani 1 1 d . . . . .
H38A H 0.763025 0.477570 0.420013 0.092 Uiso 1 1 calc R U . . .
C39 C 0.7373(2) 0.46636(17) 0.3130(3) 0.0603(17) Uani 1 1 d . . . . .
H39A H 0.735687 0.449053 0.292860 0.072 Uiso 1 1 calc R U . . .
Fe2 Fe 0.88852(3) 0.42754(3) 0.48867(3) 0.0590(3) Uani 1 1 d . . . . .
N13 N 0.91081(18) 0.39871(17) 0.5506(2) 0.0724(17) Uani 1 1 d . . . . .
N14 N 0.83758(16) 0.40554(14) 0.46965(19) 0.0559(13) Uani 1 1 d . . . . .
N15 N 0.79680(17) 0.40568(14) 0.4319(2) 0.0592(14) Uani 1 1 d . . . . .
H15B H 0.785632 0.416330 0.403971 0.071 Uiso 1 1 calc R U . . .
N16 N 0.67060(19) 0.36839(16) 0.3267(2) 0.0701(16) Uani 1 1 d . . . . .
N17 N 0.87729(18) 0.46839(17) 0.5164(2) 0.0733(17) Uani 1 1 d . . . . .
N18 N 0.86119(15) 0.45828(13) 0.43027(19) 0.0543(13) Uani 1 1 d . . . . .
N19 N 0.85266(15) 0.45834(13) 0.3852(2) 0.0561(13) Uani 1 1 d . . . . .
H19A H 0.856033 0.440978 0.372331 0.067 Uiso 1 1 calc R U . . .
N20 N 0.78770(17) 0.47755(15) 0.2260(2) 0.0640(15) Uani 1 1 d . . . . .
N21 N 0.94382(19) 0.44557(17) 0.5139(2) 0.0759(17) Uani 1 1 d . . . . .
N22 N 0.90524(17) 0.39138(13) 0.46341(19) 0.0556(13) Uani 1 1 d . . . . .
N23 N 0.89113(15) 0.36136(14) 0.44037(19) 0.0567(14) Uani 1 1 d . . . . .
H23B H 0.866733 0.354023 0.427099 0.068 Uiso 1 1 calc R U . . .
N24 N 0.86569(17) 0.27446(15) 0.3451(2) 0.0684(16) Uani 1 1 d . . . . .
C40 C 0.9502(3) 0.3957(3) 0.5902(3) 0.100(2) Uani 1 1 d . U . . .
H40A H 0.970597 0.407235 0.591398 0.120 Uiso 1 1 calc R U . . .
C41 C 0.9607(3) 0.3737(3) 0.6319(3) 0.120(3) Uani 1 1 d . U . . .
H41A H 0.987912 0.372069 0.660290 0.144 Uiso 1 1 calc R U . . .
C42 C 0.9315(4) 0.3559(4) 0.6297(4) 0.128(3) Uani 1 1 d . U . . .
H42A H 0.938241 0.341045 0.655395 0.154 Uiso 1 1 calc R U . . .
C43 C 0.8928(3) 0.3602(3) 0.5895(3) 0.113(3) Uani 1 1 d . U . . .
H43A H 0.871945 0.348874 0.587519 0.136 Uiso 1 1 calc R U . . .
C44 C 0.8828(2) 0.3814(2) 0.5504(3) 0.073(2) Uani 1 1 d . . . . .
C45 C 0.8405(2) 0.38564(19) 0.5048(3) 0.069(2) Uani 1 1 d . . . . .
C46 C 0.8034(3) 0.3732(2) 0.4896(3) 0.073(2) Uani 1 1 d . . . . .
H46A H 0.798388 0.358473 0.507023 0.088 Uiso 1 1 calc R U . . .
C47 C 0.7755(2) 0.38698(19) 0.4433(3) 0.0641(18) Uani 1 1 d . . . . .
C48 C 0.7309(2) 0.38187(17) 0.4091(3) 0.0619(17) Uani 1 1 d . . . . .
C49 C 0.7086(3) 0.3810(2) 0.4271(3) 0.080(2) Uani 1 1 d . . . . .
H49A H 0.720984 0.385478 0.460657 0.096 Uiso 1 1 calc R U . . .
C50 C 0.6673(3) 0.3732(3) 0.3941(4) 0.096(3) Uani 1 1 d . . . . .
H50A H 0.651335 0.372217 0.405142 0.115 Uiso 1 1 calc R U . . .
C51 C 0.6503(3) 0.3670(2) 0.3450(4) 0.085(2) Uani 1 1 d . . . . .
H51A H 0.622558 0.361459 0.323324 0.102 Uiso 1 1 calc R U . . .
C52 C 0.7105(2) 0.37530(19) 0.3583(3) 0.0682(19) Uani 1 1 d . . . . .
H52A H 0.725498 0.375767 0.345969 0.082 Uiso 1 1 calc R U . . .
C53 C 0.8862(3) 0.4715(3) 0.5603(3) 0.092(3) Uani 1 1 d . . . . .
H53A H 0.899838 0.453699 0.583203 0.110 Uiso 1 1 calc R U . . .
C54 C 0.8763(4) 0.5005(3) 0.5746(4) 0.133(5) Uani 1 1 d . . . . .
H54A H 0.883320 0.501912 0.606595 0.160 Uiso 1 1 calc R U . . .
C55 C 0.8568(4) 0.5262(3) 0.5427(4) 0.117(4) Uani 1 1 d . . . . .
H55A H 0.849490 0.545524 0.551905 0.140 Uiso 1 1 calc R U . . .
C56 C 0.8472(3) 0.5242(2) 0.4951(3) 0.082(2) Uani 1 1 d . . . . .
H56A H 0.833609 0.542034 0.472180 0.098 Uiso 1 1 calc R U . . .
C57 C 0.8582(2) 0.49536(19) 0.4830(3) 0.071(2) Uani 1 1 d . . . . .
C58 C 0.8522(2) 0.48973(17) 0.4362(3) 0.0605(17) Uani 1 1 d . . . . .
C59 C 0.8374(2) 0.50998(18) 0.3946(3) 0.0640(18) Uani 1 1 d . . . . .
H59A H 0.829026 0.532713 0.389891 0.077 Uiso 1 1 calc R U . . .
C60 C 0.83782(19) 0.48940(16) 0.3619(2) 0.0556(16) Uani 1 1 d . . . . .
C61 C 0.82460(18) 0.49620(16) 0.3107(2) 0.0548(16) Uani 1 1 d . . . . .
C62 C 0.8315(3) 0.5266(2) 0.2983(3) 0.075(2) Uani 1 1 d . . . . .
H62A H 0.845338 0.543649 0.322563 0.090 Uiso 1 1 calc R U . . .
C63 C 0.8181(3) 0.5329(2) 0.2499(3) 0.085(2) Uani 1 1 d . . . . .
H63A H 0.823369 0.553653 0.241255 0.102 Uiso 1 1 calc R U . . .
C64 C 0.7968(3) 0.5072(2) 0.2153(3) 0.075(2) Uani 1 1 d . . . . .
H64A H 0.788391 0.510662 0.182884 0.090 Uiso 1 1 calc R U . . .
C65 C 0.8019(2) 0.47223(18) 0.2729(3) 0.0597(17) Uani 1 1 d . . . . .
H65A H 0.796291 0.451330 0.280894 0.072 Uiso 1 1 calc R U . . .
C66 C 0.9616(3) 0.4744(2) 0.5384(4) 0.097(3) Uani 1 1 d . . . . .
H66A H 0.947785 0.488353 0.546266 0.117 Uiso 1 1 calc R U . . .
C67 C 0.9983(4) 0.4846(3) 0.5525(5) 0.137(5) Uani 1 1 d . . . . .
H67A H 1.008570 0.505990 0.567136 0.164 Uiso 1 1 calc R U . . .
C68 C 1.0218(3) 0.4623(3) 0.5448(4) 0.122(4) Uani 1 1 d . . . . .
H68A H 1.048531 0.468050 0.557493 0.147 Uiso 1 1 calc R U . . .
C69 C 1.0047(2) 0.4329(2) 0.5189(3) 0.084(2) Uani 1 1 d . . . . .
H69A H 1.018322 0.418692 0.511129 0.101 Uiso 1 1 calc R U . . .
C70 C 0.9647(2) 0.4245(2) 0.5039(3) 0.080(2) Uani 1 1 d . . . . .
C71 C 0.9433(2) 0.39306(17) 0.4783(2) 0.0601(17) Uani 1 1 d . . . . .
C72 C 0.9538(2) 0.36425(18) 0.4652(3) 0.0654(19) Uani 1 1 d . . . . .
H72A H 0.978834 0.359372 0.471682 0.078 Uiso 1 1 calc R U . . .
C73 C 0.9187(2) 0.34386(17) 0.4400(2) 0.0586(17) Uani 1 1 d . . . . .
C74 C 0.9111(2) 0.31001(17) 0.4165(3) 0.0639(18) Uani 1 1 d . . . . .
C75 C 0.9403(2) 0.2844(2) 0.4387(3) 0.086(2) Uani 1 1 d . . . . .
H75A H 0.965234 0.287793 0.470064 0.104 Uiso 1 1 calc R U . . .
C76 C 0.9324(3) 0.2544(2) 0.4145(4) 0.098(3) Uani 1 1 d . . . . .
H76A H 0.951898 0.237016 0.428590 0.117 Uiso 1 1 calc R U . . .
C77 C 0.8939(3) 0.2498(2) 0.3674(3) 0.089(2) Uani 1 1 d . . . . .
H77A H 0.887983 0.228801 0.351261 0.107 Uiso 1 1 calc R U . . .
C78 C 0.8742(2) 0.30370(17) 0.3692(3) 0.0614(17) Uani 1 1 d . . . . .
H78A H 0.854600 0.321035 0.353872 0.074 Uiso 1 1 calc R U . . .
Fe3 Fe 0.61871(3) 0.25925(3) 0.25897(4) 0.0619(3) Uani 1 1 d . . . . .
N25 N 0.6327(2) 0.20519(17) 0.2799(2) 0.0783(17) Uani 1 1 d . . . . .
N26 N 0.64458(16) 0.24250(14) 0.2235(2) 0.0575(13) Uani 1 1 d . . . . .
N27 N 0.65244(16) 0.25527(13) 0.1936(2) 0.0548(13) Uani 1 1 d . . . . .
H27B H 0.649071 0.276377 0.184496 0.066 Uiso 1 1 calc R U . . .
N28 N 0.71487(17) 0.27257(15) 0.1269(2) 0.0630(14) Uani 1 1 d . . . . .
N29 N 0.55707(19) 0.24908(16) 0.1910(2) 0.0681(15) Uani 1 1 d . . . . .
N30 N 0.59799(17) 0.30744(14) 0.2220(2) 0.0599(14) Uani 1 1 d . . . . .
N31 N 0.61175(17) 0.34007(15) 0.2308(2) 0.0628(14) Uani 1 1 d . . . . .
H31A H 0.635839 0.346333 0.256265 0.075 Uiso 1 1 calc R U . . .
N32 N 0.63456(17) 0.44415(15) 0.2072(2) 0.0694(15) Uani 1 1 d . U . . .
N33 N 0.6009(2) 0.26863(19) 0.3070(3) 0.085(2) Uani 1 1 d . . . . .
N34 N 0.67380(18) 0.27493(15) 0.3285(2) 0.0643(15) Uani 1 1 d . . . . .
N35 N 0.71349(17) 0.27837(14) 0.3489(2) 0.0625(14) Uani 1 1 d . . . . .
H35A H 0.723288 0.276376 0.332542 0.075 Uiso 1 1 calc R U . . .
N36 N 0.83740(18) 0.31674(15) 0.4397(2) 0.0692(16) Uani 1 1 d . . . . .
C79 C 0.6280(3) 0.1876(3) 0.3097(4) 0.098(3) Uani 1 1 d . . . . .
H79A H 0.615564 0.198273 0.322163 0.117 Uiso 1 1 calc R U . . .
C80 C 0.6408(4) 0.1542(3) 0.3232(5) 0.129(4) Uani 1 1 d . . . . .
H80A H 0.638888 0.143065 0.346233 0.155 Uiso 1 1 calc R U . . .
C81 C 0.6557(4) 0.1380(3) 0.3029(5) 0.129(4) Uani 1 1 d . . . . .
H81A H 0.661209 0.114695 0.308347 0.155 Uiso 1 1 calc R U . . .
C82 C 0.6632(3) 0.1553(2) 0.2743(4) 0.093(3) Uani 1 1 d . . . . .
H82A H 0.676993 0.144895 0.263603 0.111 Uiso 1 1 calc R U . . .
C83 C 0.6498(2) 0.18902(18) 0.2612(3) 0.0634(18) Uani 1 1 d . . . . .
C84 C 0.65424(19) 0.20936(17) 0.2291(2) 0.0541(16) Uani 1 1 d . . . . .
C85 C 0.6676(2) 0.20081(18) 0.2011(3) 0.0627(17) Uani 1 1 d . . . . .
H85A H 0.675511 0.179286 0.198021 0.075 Uiso 1 1 calc R U . . .
C86 C 0.66657(19) 0.23038(17) 0.1792(2) 0.0572(17) Uani 1 1 d . . . . .
C87 C 0.67791(19) 0.23776(16) 0.1453(2) 0.0537(16) Uani 1 1 d . . . . .
C88 C 0.6670(2) 0.21595(19) 0.1070(3) 0.0674(19) Uani 1 1 d . . . . .
H88A H 0.651061 0.196720 0.100508 0.081 Uiso 1 1 calc R U . . .
C89 C 0.6795(3) 0.2226(2) 0.0791(3) 0.078(2) Uani 1 1 d . . . . .
H89A H 0.671957 0.208310 0.052568 0.093 Uiso 1 1 calc R U . . .
C90 C 0.7036(2) 0.2508(2) 0.0905(3) 0.077(2) Uani 1 1 d . . . . .
H90A H 0.712701 0.254820 0.071435 0.092 Uiso 1 1 calc R U . . .
C91 C 0.7018(2) 0.26566(17) 0.1540(2) 0.0576(16) Uani 1 1 d . . . . .
H91A H 0.709216 0.280449 0.179968 0.069 Uiso 1 1 calc R U . . .
C92 C 0.5385(3) 0.2199(3) 0.1741(4) 0.102(3) Uani 1 1 d . . . . .
H92A H 0.551009 0.200930 0.194937 0.122 Uiso 1 1 calc R U . . .
C93 C 0.5018(3) 0.2149(3) 0.1277(4) 0.110(3) Uani 1 1 d . . . . .
H93A H 0.490479 0.193084 0.117329 0.132 Uiso 1 1 calc R U . . .
C94 C 0.4821(3) 0.2424(3) 0.0971(4) 0.108(3) Uani 1 1 d . . . . .
H94A H 0.456670 0.239822 0.065916 0.130 Uiso 1 1 calc R U . . .
C95 C 0.5006(2) 0.2741(2) 0.1132(3) 0.080(2) Uani 1 1 d . . . . .
H95A H 0.488287 0.293587 0.093448 0.096 Uiso 1 1 calc R U . . .
C96 C 0.5384(2) 0.2757(2) 0.1603(3) 0.073(2) Uani 1 1 d . . . . .
C97 C 0.56027(19) 0.30877(18) 0.1794(3) 0.0617(17) Uani 1 1 d . . . . .
C98 C 0.5494(2) 0.3412(2) 0.1608(3) 0.0682(19) Uani 1 1 d . . . . .
H98A H 0.524619 0.348418 0.131538 0.082 Uiso 1 1 calc R U . . .
C99 C 0.5837(2) 0.36130(19) 0.1954(3) 0.0623(18) Uani 1 1 d . . . . .
C100 C 0.5910(2) 0.39858(18) 0.1966(3) 0.0610(17) Uani 1 1 d . . . . .
C101 C 0.5600(3) 0.4221(2) 0.1824(4) 0.087(2) Uani 1 1 d . . . . .
H10B H 0.534767 0.414930 0.173578 0.104 Uiso 1 1 calc R U . . .
C102 C 0.5678(3) 0.4559(2) 0.1819(4) 0.093(3) Uani 1 1 d . . . . .
H10C H 0.548191 0.472236 0.173883 0.112 Uiso 1 1 calc R U . . .
C103 C 0.6051(3) 0.4661(2) 0.1934(3) 0.079(2) Uani 1 1 d . U . . .
H10D H 0.609394 0.489183 0.191304 0.095 Uiso 1 1 calc R U . . .
C104 C 0.6277(2) 0.41129(18) 0.2085(3) 0.0612(17) Uani 1 1 d . . . . .
H10E H 0.648547 0.395801 0.217964 0.073 Uiso 1 1 calc R U . . .
C105 C 0.5617(3) 0.2665(3) 0.2921(5) 0.126(4) Uani 1 1 d . . . . .
H10F H 0.539912 0.261084 0.259101 0.152 Uiso 1 1 calc R U . . .
C106 C 0.5551(3) 0.2730(4) 0.3287(5) 0.140(5) Uani 1 1 d . . . . .
H10G H 0.528972 0.269713 0.319912 0.168 Uiso 1 1 calc R U . . .
C107 C 0.5854(4) 0.2836(4) 0.3751(5) 0.138(5) Uani 1 1 d . . . . .
H10H H 0.580210 0.288844 0.397760 0.165 Uiso 1 1 calc R U . . .
C108 C 0.6240(3) 0.2866(3) 0.3886(4) 0.108(3) Uani 1 1 d . . . . .
H10I H 0.645557 0.293563 0.420897 0.129 Uiso 1 1 calc R U . . .
C109 C 0.6311(3) 0.2795(2) 0.3546(3) 0.080(2) Uani 1 1 d . . . . .
C110 C 0.6711(2) 0.2805(2) 0.3654(3) 0.071(2) Uani 1 1 d . . . . .
C111 C 0.7085(3) 0.28751(19) 0.4093(3) 0.072(2) Uani 1 1 d . . . . .
H11C H 0.714412 0.292636 0.440154 0.086 Uiso 1 1 calc R U . . .
C112 C 0.7361(2) 0.28527(18) 0.3978(3) 0.0681(19) Uani 1 1 d . . . . .
C113 C 0.7809(2) 0.29036(18) 0.4298(3) 0.0663(18) Uani 1 1 d . . . . .
C114 C 0.8062(3) 0.2778(3) 0.4781(3) 0.096(3) Uani 1 1 d . . . . .
H11D H 0.796076 0.264538 0.491375 0.115 Uiso 1 1 calc R U . . .
C115 C 0.8472(3) 0.2857(3) 0.5056(4) 0.106(3) Uani 1 1 d . . . . .
H11E H 0.865348 0.277987 0.538488 0.127 Uiso 1 1 calc R U . . .
C116 C 0.8609(3) 0.3039(2) 0.4864(4) 0.089(2) Uani 1 1 d . . . . .
H11F H 0.888921 0.308257 0.506271 0.106 Uiso 1 1 calc R U . . .
C117 C 0.7980(2) 0.30976(19) 0.4120(3) 0.0667(19) Uani 1 1 d . . . . .
H11G H 0.780946 0.318042 0.379262 0.080 Uiso 1 1 calc R U . . .
Fe4 Fe 0.85174(3) 0.26904(2) 0.19535(4) 0.0646(3) Uani 1 1 d . . . . .
N37 N 0.8232(2) 0.23416(16) 0.1394(3) 0.0891(17) Uani 1 1 d . U . . .
N38 N 0.81741(16) 0.24601(13) 0.2098(2) 0.0574(14) Uani 1 1 d . . . . .
N39 N 0.81205(15) 0.24766(12) 0.2457(2) 0.0523(13) Uani 1 1 d . . . . .
H39B H 0.822228 0.263277 0.268365 0.063 Uiso 1 1 calc R U . . .
N40 N 0.75408(17) 0.24275(15) 0.3184(2) 0.0634(14) Uani 1 1 d . . . . .
N41 N 0.8821(2) 0.29029(16) 0.1722(3) 0.0776(19) Uani 1 1 d . . . . .
N42 N 0.81158(17) 0.30305(14) 0.1491(2) 0.0607(14) Uani 1 1 d . . . . .
N43 N 0.77325(17) 0.31281(13) 0.1310(2) 0.0591(14) Uani 1 1 d . . . . .
H43B H 0.760574 0.305666 0.142460 0.071 Uiso 1 1 calc R U . . .
N44 N 0.66547(19) 0.37450(14) 0.0716(2) 0.0639(15) Uani 1 1 d . . . . .
N45 N 0.8978(2) 0.23769(14) 0.2457(3) 0.0889(17) Uani 1 1 d . U . . .
N46 N 0.88181(15) 0.29909(12) 0.2547(2) 0.0561(14) Uani 1 1 d . . . . .
N47 N 0.87932(15) 0.33122(12) 0.2662(2) 0.0538(13) Uani 1 1 d . . . . .
H47A H 0.858839 0.344672 0.246822 0.065 Uiso 1 1 calc R U . . .
N48 N 0.89067(16) 0.41909(13) 0.3540(2) 0.0600(14) Uani 1 1 d . . . . .
C118 C 0.8238(4) 0.2327(3) 0.1003(5) 0.120(3) Uani 1 1 d . U . . .
H11H H 0.841969 0.246635 0.099822 0.144 Uiso 1 1 calc R U . . .
C119 C 0.7972(4) 0.2100(3) 0.0586(5) 0.135(3) Uani 1 1 d . U . . .
H11I H 0.797003 0.210442 0.030804 0.161 Uiso 1 1 calc R U . . .
C120 C 0.7727(4) 0.1886(3) 0.0601(5) 0.128(3) Uani 1 1 d . U . . .
H12B H 0.755271 0.173877 0.033319 0.154 Uiso 1 1 calc R U . . .
C121 C 0.7736(4) 0.1883(3) 0.1026(5) 0.115(2) Uani 1 1 d . U . . .
H12C H 0.758420 0.172180 0.105406 0.138 Uiso 1 1 calc R U . . .
C122 C 0.7978(3) 0.2129(2) 0.1413(4) 0.095(2) Uani 1 1 d . U . . .
C123 C 0.7972(2) 0.21885(16) 0.1827(3) 0.0631(18) Uani 1 1 d . . . . .
C124 C 0.7790(2) 0.20221(17) 0.2016(3) 0.0662(18) Uani 1 1 d . . . . .
H12D H 0.763599 0.182147 0.189742 0.079 Uiso 1 1 calc R U . . .
C125 C 0.78863(19) 0.22154(16) 0.2410(2) 0.0531(16) Uani 1 1 d . . . . .
C126 C 0.77771(18) 0.21720(16) 0.2752(2) 0.0552(16) Uani 1 1 d . . . . .
C127 C 0.7759(2) 0.18431(18) 0.2902(3) 0.070(2) Uani 1 1 d . . . . .
H12E H 0.782536 0.164959 0.280305 0.084 Uiso 1 1 calc R U . . .
C128 C 0.7638(3) 0.1821(2) 0.3206(3) 0.084(2) Uani 1 1 d . . . . .
H12F H 0.762547 0.160859 0.332186 0.101 Uiso 1 1 calc R U . . .
C129 C 0.7534(2) 0.2120(2) 0.3339(3) 0.075(2) Uani 1 1 d . . . . .
H12G H 0.745559 0.209985 0.354606 0.090 Uiso 1 1 calc R U . . .
C130 C 0.7667(2) 0.24584(17) 0.2899(3) 0.0590(17) Uani 1 1 d . . . . .
H13B H 0.768114 0.267523 0.279563 0.071 Uiso 1 1 calc R U . . .
C131 C 0.9209(3) 0.2820(2) 0.1899(4) 0.099(3) Uani 1 1 d . . . . .
H13C H 0.935693 0.265910 0.215467 0.119 Uiso 1 1 calc R U . . .
C132 C 0.9387(4) 0.2974(3) 0.1700(6) 0.120(4) Uani 1 1 d . . . . .
H13D H 0.965236 0.291538 0.181923 0.144 Uiso 1 1 calc R U . . .
C133 C 0.9167(4) 0.3217(3) 0.1322(6) 0.140(5) Uani 1 1 d . . . . .
H13E H 0.927935 0.331330 0.117710 0.167 Uiso 1 1 calc R U . . .
C134 C 0.8776(3) 0.3316(2) 0.1159(5) 0.104(3) Uani 1 1 d . . . . .
H13F H 0.863136 0.348850 0.092085 0.124 Uiso 1 1 calc R U . . .
C135 C 0.8609(3) 0.3150(2) 0.1364(4) 0.080(2) Uani 1 1 d . . . . .
C136 C 0.8202(3) 0.32097(18) 0.1220(3) 0.068(2) Uani 1 1 d . . . . .
C137 C 0.7877(3) 0.34151(18) 0.0866(3) 0.074(2) Uani 1 1 d . . . . .
H13G H 0.786466 0.356184 0.063891 0.089 Uiso 1 1 calc R U . . .
C138 C 0.7571(2) 0.33550(17) 0.0921(3) 0.0614(18) Uani 1 1 d . . . . .
C139 C 0.7160(2) 0.34993(16) 0.0665(3) 0.0598(17) Uani 1 1 d . . . . .
C140 C 0.6907(3) 0.3546(2) 0.0152(3) 0.075(2) Uani 1 1 d . . . . .
H14B H 0.699611 0.348491 -0.003501 0.090 Uiso 1 1 calc R U . . .
C141 C 0.6525(3) 0.3681(2) -0.0078(4) 0.094(3) Uani 1 1 d . . . . .
H14C H 0.634922 0.370787 -0.042457 0.113 Uiso 1 1 calc R U . . .
C142 C 0.6401(2) 0.3778(2) 0.0207(3) 0.076(2) Uani 1 1 d . . . . .
H14D H 0.613841 0.386663 0.004733 0.091 Uiso 1 1 calc R U . . .
C143 C 0.7021(2) 0.36028(16) 0.0934(3) 0.0591(17) Uani 1 1 d . . . . .
H14E H 0.719171 0.357135 0.127977 0.071 Uiso 1 1 calc R U . . .
C144 C 0.9016(3) 0.20389(19) 0.2378(5) 0.105(2) Uani 1 1 d . U . . .
H14F H 0.883541 0.193977 0.206318 0.126 Uiso 1 1 calc R U . . .
C145 C 0.9329(4) 0.1851(2) 0.2779(6) 0.127(3) Uani 1 1 d . U . . .
H14G H 0.933733 0.161778 0.272922 0.152 Uiso 1 1 calc R U . . .
C146 C 0.9615(4) 0.1974(3) 0.3226(6) 0.130(3) Uani 1 1 d . U . . .
H14H H 0.982220 0.183421 0.348086 0.156 Uiso 1 1 calc R U . . .
C147 C 0.9598(3) 0.2336(2) 0.3310(5) 0.115(3) Uani 1 1 d . U . . .
H14I H 0.979986 0.244173 0.361271 0.138 Uiso 1 1 calc R U . . .
C148 C 0.9261(3) 0.25195(19) 0.2910(4) 0.090(2) Uani 1 1 d . U . . .
C149 C 0.9181(2) 0.28689(18) 0.2948(3) 0.070(2) Uani 1 1 d . . . . .
C150 C 0.9389(2) 0.31151(18) 0.3325(3) 0.069(2) Uani 1 1 d . . . . .
H15C H 0.964122 0.309289 0.363994 0.083 Uiso 1 1 calc R U . . .
C151 C 0.91363(18) 0.33992(16) 0.3128(3) 0.0551(16) Uani 1 1 d . . . . .
C152 C 0.91855(18) 0.37351(16) 0.3354(2) 0.0521(15) Uani 1 1 d . . . . .
C153 C 0.9564(2) 0.3891(2) 0.3639(3) 0.076(2) Uani 1 1 d . . . . .
H15D H 0.978767 0.378929 0.367840 0.091 Uiso 1 1 calc R U . . .
C154 C 0.9608(3) 0.4202(2) 0.3865(4) 0.091(3) Uani 1 1 d . . . . .
H15E H 0.985934 0.431502 0.405485 0.109 Uiso 1 1 calc R U . . .
C155 C 0.9276(2) 0.4338(2) 0.3804(3) 0.075(2) Uani 1 1 d . . . . .
H15F H 0.930811 0.454782 0.395670 0.090 Uiso 1 1 calc R U . . .
C156 C 0.8868(2) 0.38959(17) 0.3314(2) 0.0579(17) Uani 1 1 d . . . . .
H15G H 0.861081 0.379252 0.311724 0.069 Uiso 1 1 calc R U . . .
Fe5 Fe 0.75095(2) 0.36181(2) 0.25848(3) 0.0483(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78402(5) 0.33191(4) 0.23819(7) 0.0621(4) Uani 1 1 d . . . . .
Cl2 Cl 0.71784(5) 0.40367(4) 0.20491(6) 0.0632(4) Uani 1 1 d . . . . .
Cl3 Cl 0.79543(5) 0.38346(4) 0.33376(6) 0.0657(5) Uani 1 1 d . . . . .
Cl4 Cl 0.70778(5) 0.32887(5) 0.25823(7) 0.0680(5) Uani 1 1 d . . . . .
Fe6 Fe 1.000000 0.39236(7) 0.250000 0.1175(7) Uani 1 2 d S T P . .
Cl5 Cl 1.02881(10) 0.36047(11) 0.22678(15) 0.1481(13) Uani 1 1 d . . . . .
Cl6 Cl 0.95273(11) 0.42379(15) 0.18679(19) 0.198(2) Uani 1 1 d . . . . .
F1 F 0.7968(2) 0.58306(12) 0.3333(2) 0.1218(18) Uani 1 1 d D U . . .
F2 F 0.7990(2) 0.64119(13) 0.3356(3) 0.147(2) Uani 1 1 d D U . . .
F3 F 0.7888(3) 0.61283(16) 0.2700(3) 0.167(3) Uani 1 1 d D U . . .
F4 F 0.7421(2) 0.6136(2) 0.2816(4) 0.198(3) Uani 1 1 d D U . . .
B1 B 0.7857(3) 0.6132(2) 0.3082(4) 0.0976(19) Uani 1 1 d D U . . .
F5 F 0.5854(3) 0.5855(3) -0.0215(4) 0.250(5) Uani 1 1 d D U . . .
F6 F 0.5263(3) 0.5606(2) -0.0656(4) 0.209(4) Uani 1 1 d D U . . .
F7 F 0.5444(5) 0.5915(4) -0.1016(5) 0.321(6) Uani 1 1 d D U . . .
F8 F 0.5291(3) 0.6137(3) -0.0563(6) 0.285(6) Uani 1 1 d D U . . .
B2 B 0.5466(4) 0.5871(4) -0.0603(5) 0.188(4) Uani 1 1 d D U . . .
F9 F 0.8118(3) 0.6000(2) 0.5281(3) 0.181(3) Uani 1 1 d D U . . .
F10 F 0.7444(3) 0.6084(2) 0.4835(4) 0.208(4) Uani 1 1 d D U . . .
F11 F 0.7665(3) 0.5560(2) 0.4915(4) 0.211(4) Uani 1 1 d D U . . .
F12 F 0.7708(3) 0.5902(3) 0.4454(3) 0.225(4) Uani 1 1 d D U . . .
B3 B 0.7729(4) 0.5903(3) 0.4866(4) 0.146(3) Uani 1 1 d D U . . .
F13 F 0.7408(4) 0.1820(4) 0.4083(4) 0.313(7) Uani 1 1 d D U . . .
F14 F 0.7171(4) 0.1761(3) 0.4509(5) 0.257(5) Uani 1 1 d D U . . .
F15 F 0.7784(4) 0.1925(4) 0.4879(4) 0.285(5) Uani 1 1 d D U . . .
F16 F 0.7598(5) 0.1405(3) 0.4591(5) 0.291(5) Uani 1 1 d D U . . .
B4 B 0.7489(5) 0.1736(4) 0.4508(5) 0.217(5) Uani 1 1 d D U . . .
F17 F 1.0435(4) 0.2842(4) 0.5053(6) 0.315(6) Uani 1 1 d D U . . .
F18 F 1.0287(3) 0.2870(4) 0.4312(5) 0.326(8) Uani 1 1 d D U . . .
F19 F 1.0868(2) 0.3081(2) 0.4964(4) 0.212(4) Uani 1 1 d D U . . .
F20 F 1.0276(3) 0.3340(3) 0.4664(4) 0.223(4) Uani 1 1 d D U . . .
B5 B 1.0467(4) 0.3042(4) 0.4747(6) 0.204(5) Uani 1 1 d D U . . .
F21 F 0.4763(3) 0.1620(3) 0.2526(3) 0.190(3) Uani 1 1 d . U . . .
F22 F 0.5230(4) 0.2018(2) 0.2925(3) 0.227(5) Uani 1 1 d . U . . .
B6 B 0.500000 0.1839(6) 0.250000 0.131(4) Uani 1 2 d S TU P . .
F23 F 0.5388(4) 0.4036(3) -0.0498(5) 0.258(5) Uani 1 1 d D U . . .
F24 F 0.4832(5) 0.3871(5) -0.1169(6) 0.362(8) Uani 1 1 d D U . . .
F25 F 0.5309(6) 0.3527(3) -0.0721(6) 0.363(9) Uani 1 1 d D U . . .
F26 F 0.5360(6) 0.3885(5) -0.1127(7) 0.381(8) Uani 1 1 d D U . . .
B7 B 0.5218(5) 0.3837(4) -0.0880(6) 0.288(7) Uani 1 1 d D U . . .
O1S O 0.8555(3) 0.2238(3) 0.0256(4) 0.175(4) Uani 1 1 d D U . . .
C1S C 0.8895(4) 0.2208(4) 0.0376(7) 0.162(4) Uani 1 1 d D U . . .
C2S C 0.8962(4) 0.2116(4) -0.0002(5) 0.152(4) Uani 1 1 d D U . . .
H2SA H 0.925151 0.210335 0.015989 0.228 Uiso 1 1 calc R U . . .
H2SB H 0.883750 0.189830 -0.014952 0.228 Uiso 1 1 calc R U . . .
H2SC H 0.884049 0.228806 -0.025969 0.228 Uiso 1 1 calc R U . . .
C3S C 0.9251(5) 0.2267(6) 0.0863(6) 0.256(9) Uani 1 1 d D U . . .
H3SA H 0.948770 0.222773 0.087507 0.384 Uiso 1 1 calc R U . . .
H3SB H 0.925235 0.249910 0.095775 0.384 Uiso 1 1 calc R U . . .
H3SC H 0.925721 0.211346 0.109152 0.384 Uiso 1 1 calc R U . . .
O2S O 1.0688(4) 0.4334(3) 0.4900(5) 0.210(5) Uani 1 1 d D U . . .
C4S C 1.0892(5) 0.4099(4) 0.4926(7) 0.161(4) Uani 1 1 d D U . . .
C5S C 1.0815(5) 0.3985(4) 0.4461(5) 0.175(5) Uani 1 1 d D U . . .
H5SA H 1.099446 0.379832 0.453041 0.262 Uiso 1 1 calc R U . . .
H5SB H 1.053433 0.391158 0.422852 0.262 Uiso 1 1 calc R U . . .
H5SC H 1.086382 0.417162 0.431679 0.262 Uiso 1 1 calc R U . . .
C6S C 1.1208(5) 0.3947(5) 0.5393(6) 0.226(7) Uani 1 1 d D U . . .
H6SA H 1.133488 0.376578 0.533874 0.339 Uiso 1 1 calc R U . . .
H6SB H 1.141057 0.411762 0.560771 0.339 Uiso 1 1 calc R U . . .
H6SC H 1.109309 0.385682 0.554864 0.339 Uiso 1 1 calc R U . . .
O3S O 1.0353(6) 0.3679(6) 0.6241(9) 0.356(10) Uani 1 1 d D U . . .
C7S C 1.0659(7) 0.3681(10) 0.6274(10) 0.326(11) Uani 1 1 d D U . . .
C8S C 1.0687(8) 0.3352(7) 0.6036(11) 0.341(12) Uani 1 1 d D U . . .
H8SA H 1.093533 0.335789 0.606615 0.512 Uiso 1 1 calc R U . . .
H8SB H 1.068895 0.315401 0.620663 0.512 Uiso 1 1 calc R U . . .
H8SC H 1.045472 0.334134 0.568771 0.512 Uiso 1 1 calc R U . . .
C9S C 1.0928(6) 0.3944(6) 0.6450(11) 0.374(14) Uani 1 1 d D U . . .
H9SA H 1.114908 0.388265 0.643907 0.562 Uiso 1 1 calc R U . . .
H9SB H 1.079036 0.414301 0.624578 0.562 Uiso 1 1 calc R U . . .
H9SC H 1.103572 0.399307 0.678999 0.562 Uiso 1 1 calc R U . . .
O4S O 0.4127(4) 0.2904(4) 0.0152(5) 0.289(9) Uani 1 1 d D U . . .
C10S C 0.3835(5) 0.3051(5) -0.0156(6) 0.264(9) Uani 1 1 d D U . . .
C11S C 0.3695(7) 0.3365(5) -0.0074(9) 0.288(11) Uani 1 1 d D U . . .
H11J H 0.344645 0.344010 -0.038537 0.433 Uiso 1 1 calc R U . . .
H11K H 0.364449 0.332485 0.016566 0.433 Uiso 1 1 calc R U . . .
H11L H 0.390221 0.353869 0.005106 0.433 Uiso 1 1 calc R U . . .
C12S C 0.3545(7) 0.2887(6) -0.0662(6) 0.330(14) Uani 1 1 d D U . . .
H12H H 0.331781 0.303862 -0.087885 0.495 Uiso 1 1 calc R U . . .
H12I H 0.368583 0.284330 -0.080303 0.495 Uiso 1 1 calc R U . . .
H12J H 0.344523 0.267553 -0.062760 0.495 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N10 1.996(5) . ?
Fe1 N2 2.004(6) . ?
Fe1 N1 2.009(6) . ?
Fe1 N6 2.010(5) . ?
Fe1 N5 2.017(6) . ?
Fe1 N9 2.043(6) . ?
N1 C1 1.337(9) . ?
N1 C5 1.363(10) . ?
N2 C6 1.318(8) . ?
N2 N3 1.341(7) . ?
N3 C8 1.332(9) . ?
N3 H3B 0.8600 . ?
N4 C12 1.299(10) . ?
N4 C13 1.340(9) . ?
N5 C14 1.345(9) . ?
N5 C18 1.348(9) . ?
N6 C19 1.318(8) . ?
N6 N7 1.338(7) . ?
N7 C21 1.335(8) . ?
N7 H7B 0.8600 . ?
N8 C25 1.319(10) . ?
N8 C26 1.339(8) . ?
N9 C27 1.335(9) . ?
N9 C31 1.358(9) . ?
N10 N11 1.343(7) . ?
N10 C32 1.344(8) . ?
N11 C34 1.355(8) . ?
N11 H11B 0.8600 . ?
N12 C38 1.320(10) . ?
N12 C39 1.333(9) . ?
C1 C2 1.388(13) . ?
C1 H1A 0.9300 . ?
C2 C3 1.344(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.427(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.397(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.451(10) . ?
C6 C7 1.406(10) . ?
C7 C8 1.357(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.472(10) . ?
C9 C13 1.362(10) . ?
C9 C10 1.404(11) . ?
C10 C11 1.366(12) . ?
C10 H10A 0.9300 . ?
C11 C12 1.370(13) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.378(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.351(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.400(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.386(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.472(10) . ?
C19 C20 1.391(9) . ?
C20 C21 1.357(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.506(9) . ?
C22 C26 1.355(10) . ?
C22 C23 1.367(10) . ?
C23 C24 1.381(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.348(11) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.385(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.386(12) . ?
C28 H28A 0.9300 . ?
C29 C30 1.369(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.403(10) . ?
C30 H30A 0.9300 . ?
C31 C32 1.451(9) . ?
C32 C33 1.367(10) . ?
C33 C34 1.395(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.438(10) . ?
C35 C39 1.391(10) . ?
C35 C36 1.426(10) . ?
C36 C37 1.342(11) . ?
C36 H36A 0.9300 . ?
C37 C38 1.388(11) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
Fe2 N18 1.967(5) . ?
Fe2 N22 1.972(6) . ?
Fe2 N14 1.972(6) . ?
Fe2 N21 2.005(7) . ?
Fe2 N13 2.028(6) . ?
Fe2 N17 2.035(6) . ?
N13 C44 1.329(11) . ?
N13 C40 1.335(11) . ?
N14 N15 1.351(8) . ?
N14 C45 1.357(9) . ?
N15 C47 1.360(9) . ?
N15 H15B 0.8600 . ?
N16 C51 1.302(10) . ?
N16 C52 1.327(9) . ?
N17 C53 1.292(10) . ?
N17 C57 1.382(10) . ?
N18 N19 1.329(7) . ?
N18 C58 1.331(8) . ?
N19 C60 1.369(9) . ?
N19 H19A 0.8600 . ?
N20 C65 1.320(9) . ?
N20 C64 1.332(9) . ?
N21 C66 1.322(10) . ?
N21 C70 1.367(11) . ?
N22 C71 1.322(9) . ?
N22 N23 1.328(7) . ?
N23 C73 1.329(9) . ?
N23 H23B 0.8600 . ?
N24 C78 1.318(9) . ?
N24 C77 1.330(10) . ?
C40 C41 1.464(15) . ?
C40 H40A 0.9300 . ?
C41 C42 1.348(16) . ?
C41 H41A 0.9300 . ?
C42 C43 1.330(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.384(12) . ?
C43 H43A 0.9300 . ?
C44 C45 1.468(11) . ?
C45 C46 1.363(11) . ?
C46 C47 1.361(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.467(11) . ?
C48 C49 1.368(11) . ?
C48 C52 1.390(10) . ?
C49 C50 1.380(12) . ?
C49 H49A 0.9300 . ?
C50 C51 1.365(13) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C54 1.382(14) . ?
C53 H53A 0.9300 . ?
C54 C55 1.325(15) . ?
C54 H54A 0.9300 . ?
C55 C56 1.398(13) . ?
C55 H55A 0.9300 . ?
C56 C57 1.363(11) . ?
C56 H56A 0.9300 . ?
C57 C58 1.452(10) . ?
C58 C59 1.383(10) . ?
C59 C60 1.370(10) . ?
C59 H59A 0.9300 . ?
C60 C61 1.478(10) . ?
C61 C62 1.342(10) . ?
C61 C65 1.385(10) . ?
C62 C63 1.386(11) . ?
C62 H62A 0.9300 . ?
C63 C64 1.373(12) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 C67 1.337(16) . ?
C66 H66A 0.9300 . ?
C67 C68 1.433(17) . ?
C67 H67A 0.9300 . ?
C68 C69 1.351(14) . ?
C68 H68A 0.9300 . ?
C69 C70 1.432(12) . ?
C69 H69A 0.9300 . ?
C70 C71 1.449(11) . ?
C71 C72 1.368(10) . ?
C72 C73 1.393(9) . ?
C72 H72A 0.9300 . ?
C73 C74 1.472(10) . ?
C74 C75 1.380(11) . ?
C74 C78 1.396(10) . ?
C75 C76 1.347(12) . ?
C75 H75A 0.9300 . ?
C76 C77 1.410(13) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
Fe3 N26 2.124(5) . ?
Fe3 N34 2.125(6) . ?
Fe3 N30 2.125(6) . ?
Fe3 N33 2.169(7) . ?
Fe3 N29 2.177(6) . ?
Fe3 N25 2.188(7) . ?
N25 C79 1.321(11) . ?
N25 C83 1.350(10) . ?
N26 N27 1.325(7) . ?
N26 C84 1.332(8) . ?
N27 C86 1.361(9) . ?
N27 H27B 0.8600 . ?
N28 C90 1.321(10) . ?
N28 C91 1.333(9) . ?
N29 C92 1.293(11) . ?
N29 C96 1.331(10) . ?
N30 C97 1.323(9) . ?
N30 N31 1.351(8) . ?
N31 C99 1.326(9) . ?
N31 H31A 0.8600 . ?
N32 C103 1.314(10) . ?
N32 C104 1.320(9) . ?
N33 C109 1.365(11) . ?
N33 C105 1.365(11) . ?
N34 C110 1.326(10) . ?
N34 N35 1.334(8) . ?
N35 C112 1.331(10) . ?
N35 H35A 0.8600 . ?
N36 C117 1.312(9) . ?
N36 C116 1.341(11) . ?
C79 C80 1.377(15) . ?
C79 H79A 0.9300 . ?
C80 C81 1.322(16) . ?
C80 H80A 0.9300 . ?
C81 C82 1.352(13) . ?
C81 H81A 0.9300 . ?
C82 C83 1.389(11) . ?
C82 H82A 0.9300 . ?
C83 C84 1.437(10) . ?
C84 C85 1.384(10) . ?
C85 C86 1.356(9) . ?
C85 H85A 0.9300 . ?
C86 C87 1.498(9) . ?
C87 C88 1.369(10) . ?
C87 C91 1.372(9) . ?
C88 C89 1.338(10) . ?
C88 H88A 0.9300 . ?
C89 C90 1.371(11) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
C91 H91A 0.9300 . ?
C92 C93 1.372(14) . ?
C92 H92A 0.9300 . ?
C93 C94 1.359(15) . ?
C93 H93A 0.9300 . ?
C94 C95 1.381(12) . ?
C94 H94A 0.9300 . ?
C95 C96 1.388(12) . ?
C95 H95A 0.9300 . ?
C96 C97 1.475(11) . ?
C97 C98 1.361(10) . ?
C98 C99 1.398(10) . ?
C98 H98A 0.9300 . ?
C99 C100 1.481(10) . ?
C100 C104 1.393(10) . ?
C100 C101 1.399(11) . ?
C101 C102 1.359(12) . ?
C101 H10B 0.9300 . ?
C102 C103 1.388(12) . ?
C102 H10C 0.9300 . ?
C103 H10D 0.9300 . ?
C104 H10E 0.9300 . ?
C105 C106 1.434(15) . ?
C105 H10F 0.9300 . ?
C106 C107 1.338(16) . ?
C106 H10G 0.9300 . ?
C107 C108 1.362(14) . ?
C107 H10H 0.9300 . ?
C108 C109 1.365(12) . ?
C108 H10I 0.9300 . ?
C109 C110 1.453(11) . ?
C110 C111 1.359(11) . ?
C111 C112 1.405(10) . ?
C111 H11C 0.9300 . ?
C112 C113 1.473(11) . ?
C113 C114 1.378(11) . ?
C113 C117 1.393(10) . ?
C114 C115 1.373(13) . ?
C114 H11D 0.9300 . ?
C115 C116 1.294(13) . ?
C115 H11E 0.9300 . ?
C116 H11F 0.9300 . ?
C117 H11G 0.9300 . ?
Fe4 N42 1.943(6) . ?
Fe4 N38 1.963(5) . ?
Fe4 N46 1.969(6) . ?
Fe4 N41 2.006(6) . ?
Fe4 N45 2.011(7) . ?
Fe4 N37 2.019(7) . ?
N37 C118 1.333(12) . ?
N37 C122 1.363(10) . ?
N38 C123 1.312(8) . ?
N38 N39 1.353(8) . ?
N39 C125 1.343(8) . ?
N39 H39B 0.8600 . ?
N40 C129 1.315(9) . ?
N40 C130 1.341(9) . ?
N41 C131 1.358(11) . ?
N41 C135 1.364(12) . ?
N42 N43 1.350(8) . ?
N42 C136 1.353(9) . ?
N43 C138 1.369(9) . ?
N43 H43B 0.8600 . ?
N44 C143 1.330(9) . ?
N44 C142 1.365(10) . ?
N45 C148 1.350(13) . ?
N45 C144 1.373(10) . ?
N46 N47 1.335(7) . ?
N46 C149 1.348(10) . ?
N47 C151 1.366(9) . ?
N47 H47A 0.8600 . ?
N48 C156 1.335(8) . ?
N48 C155 1.334(9) . ?
C118 C119 1.439(15) . ?
C118 H11H 0.9300 . ?
C119 C120 1.331(15) . ?
C119 H11I 0.9300 . ?
C120 C121 1.406(15) . ?
C120 H12B 0.9300 . ?
C121 C122 1.423(13) . ?
C121 H12C 0.9300 . ?
C122 C123 1.425(11) . ?
C123 C124 1.399(10) . ?
C124 C125 1.355(10) . ?
C124 H12D 0.9300 . ?
C125 C126 1.476(9) . ?
C126 C127 1.397(10) . ?
C126 C130 1.403(10) . ?
C127 C128 1.383(11) . ?
C127 H12E 0.9300 . ?
C128 C129 1.408(12) . ?
C128 H12F 0.9300 . ?
C129 H12G 0.9300 . ?
C130 H13B 0.9300 . ?
C131 C132 1.393(13) . ?
C131 H13C 0.9300 . ?
C132 C133 1.389(18) . ?
C132 H13D 0.9300 . ?
C133 C134 1.399(15) . ?
C133 H13E 0.9300 . ?
C134 C135 1.391(12) . ?
C134 H13F 0.9300 . ?
C135 C136 1.448(11) . ?
C136 C137 1.380(12) . ?
C137 C138 1.396(10) . ?
C137 H13G 0.9300 . ?
C138 C139 1.460(10) . ?
C139 C140 1.380(11) . ?
C139 C143 1.388(9) . ?
C140 C141 1.363(13) . ?
C140 H14B 0.9300 . ?
C141 C142 1.382(12) . ?
C141 H14C 0.9300 . ?
C142 H14D 0.9300 . ?
C143 H14E 0.9300 . ?
C144 C145 1.377(16) . ?
C144 H14F 0.9300 . ?
C145 C146 1.311(18) . ?
C145 H14G 0.9300 . ?
C146 C147 1.453(14) . ?
C146 H14H 0.9300 . ?
C147 C148 1.401(14) . ?
C147 H14I 0.9300 . ?
C148 C149 1.427(11) . ?
C149 C150 1.394(11) . ?
C150 C151 1.381(10) . ?
C150 H15C 0.9300 . ?
C151 C152 1.466(9) . ?
C152 C153 1.376(10) . ?
C152 C156 1.376(9) . ?
C153 C154 1.386(11) . ?
C153 H15D 0.9300 . ?
C154 C155 1.357(12) . ?
C154 H15E 0.9300 . ?
C155 H15F 0.9300 . ?
C156 H15G 0.9300 . ?
Fe5 Cl4 2.184(2) . ?
Fe5 Cl2 2.186(2) . ?
Fe5 Cl1 2.189(2) . ?
Fe5 Cl3 2.196(2) . ?
Fe6 Cl5 2.162(4) . ?
Fe6 Cl5 2.163(4) 2_755 ?
Fe6 Cl6 2.182(4) . ?
Fe6 Cl6 2.182(5) 2_755 ?
F1 B1 1.356(9) . ?
F2 B1 1.314(9) . ?
F3 B1 1.363(10) . ?
F4 B1 1.433(11) . ?
F5 B2 1.309(13) . ?
F6 B2 1.270(13) . ?
F7 B2 1.343(13) . ?
F8 B2 1.313(13) . ?
F9 B3 1.387(12) . ?
F10 B3 1.317(11) . ?
F11 B3 1.391(12) . ?
F12 B3 1.334(11) . ?
F13 B4 1.296(12) . ?
F14 B4 1.309(13) . ?
F15 B4 1.314(13) . ?
F16 B4 1.341(13) . ?
F17 B5 1.358(13) . ?
F18 B5 1.349(13) . ?
F19 B5 1.344(12) . ?
F20 B5 1.331(12) . ?
F21 B6 1.337(15) . ?
F22 B6 1.334(13) . ?
F23 B7 1.282(14) . ?
F24 B7 1.265(15) . ?
F25 B7 1.280(15) . ?
F26 B7 1.286(15) . ?
O1S C1S 1.196(13) . ?
C1S C3S 1.40(2) . ?
C1S C2S 1.50(2) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
O2S C4S 1.210(14) . ?
C4S C6S 1.42(2) . ?
C4S C5S 1.46(2) . ?
C5S H5SA 0.9600 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 0.9600 . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
O3S C7S 1.189(17) . ?
C7S C9S 1.35(4) . ?
C7S C8S 1.55(5) . ?
C8S H8SA 0.9600 . ?
C8S H8SB 0.9600 . ?
C8S H8SC 0.9600 . ?
C9S H9SA 0.9600 . ?
C9S H9SB 0.9600 . ?
C9S H9SC 0.9600 . ?
O4S C10S 1.149(14) . ?
C10S C11S 1.450(16) . ?
C10S C12S 1.500(16) . ?
C11S H11J 0.9600 . ?
C11S H11K 0.9600 . ?
C11S H11L 0.9600 . ?
C12S H12H 0.9600 . ?
C12S H12I 0.9600 . ?
C12S H12J 0.9600 . ?

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
N10 Fe1 N2 97.6(2) . . ?
N10 Fe1 N1 91.7(2) . . ?
N2 Fe1 N1 80.0(2) . . ?
N10 Fe1 N6 95.8(2) . . ?
N2 Fe1 N6 96.5(2) . . ?
N1 Fe1 N6 172.1(2) . . ?
N10 Fe1 N5 171.1(2) . . ?
N2 Fe1 N5 90.3(2) . . ?
N1 Fe1 N5 93.7(2) . . ?
N6 Fe1 N5 79.2(2) . . ?
N10 Fe1 N9 79.8(2) . . ?
N2 Fe1 N9 172.9(2) . . ?
N1 Fe1 N9 93.4(2) . . ?
N6 Fe1 N9 90.3(2) . . ?
N5 Fe1 N9 92.8(2) . . ?
C1 N1 C5 117.3(6) . . ?
C1 N1 Fe1 128.0(6) . . ?
C5 N1 Fe1 114.7(4) . . ?
C6 N2 N3 106.3(5) . . ?
C6 N2 Fe1 115.2(4) . . ?
N3 N2 Fe1 138.2(4) . . ?
C8 N3 N2 110.7(5) . . ?
C8 N3 H3B 124.7 . . ?
N2 N3 H3B 124.7 . . ?
C12 N4 C13 117.4(6) . . ?
C14 N5 C18 117.3(6) . . ?
C14 N5 Fe1 126.8(5) . . ?
C18 N5 Fe1 116.0(4) . . ?
C19 N6 N7 106.3(5) . . ?
C19 N6 Fe1 115.9(4) . . ?
N7 N6 Fe1 137.2(4) . . ?
C21 N7 N6 110.0(5) . . ?
C21 N7 H7B 125.0 . . ?
N6 N7 H7B 125.0 . . ?
C25 N8 C26 116.4(6) . . ?
C27 N9 C31 118.8(6) . . ?
C27 N9 Fe1 126.9(5) . . ?
C31 N9 Fe1 114.3(4) . . ?
N11 N10 C32 105.6(5) . . ?
N11 N10 Fe1 138.3(4) . . ?
C32 N10 Fe1 115.8(4) . . ?
N10 N11 C34 111.3(5) . . ?
N10 N11 H11B 124.3 . . ?
C34 N11 H11B 124.3 . . ?
C38 N12 C39 117.1(6) . . ?
N1 C1 C2 121.8(9) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 121.8(8) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 116.5(9) . . ?
C5 C4 H4A 121.7 . . ?
C3 C4 H4A 121.7 . . ?
N1 C5 C4 124.1(7) . . ?
N1 C5 C6 113.7(6) . . ?
C4 C5 C6 122.2(8) . . ?
N2 C6 C7 110.2(6) . . ?
N2 C6 C5 116.1(6) . . ?
C7 C6 C5 133.6(6) . . ?
C8 C7 C6 104.3(6) . . ?
C8 C7 H7A 127.8 . . ?
C6 C7 H7A 127.8 . . ?
N3 C8 C7 108.4(6) . . ?
N3 C8 C9 121.1(6) . . ?
C7 C8 C9 130.4(7) . . ?
C13 C9 C10 116.9(7) . . ?
C13 C9 C8 123.2(6) . . ?
C10 C9 C8 119.7(6) . . ?
C11 C10 C9 118.8(8) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 118.7(8) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N4 C12 C11 123.9(8) . . ?
N4 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
N4 C13 C9 124.1(6) . . ?
N4 C13 H13A 117.9 . . ?
C9 C13 H13A 117.9 . . ?
N5 C14 C15 122.2(8) . . ?
N5 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 119.5(8) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 117.1(8) . . ?
C18 C17 H17A 121.5 . . ?
C16 C17 H17A 121.5 . . ?
N5 C18 C17 123.7(7) . . ?
N5 C18 C19 113.1(6) . . ?
C17 C18 C19 123.2(6) . . ?
N6 C19 C20 110.9(5) . . ?
N6 C19 C18 115.2(5) . . ?
C20 C19 C18 133.8(6) . . ?
C21 C20 C19 103.9(6) . . ?
C21 C20 H20A 128.1 . . ?
C19 C20 H20A 128.1 . . ?
N7 C21 C20 108.9(5) . . ?
N7 C21 C22 122.3(6) . . ?
C20 C21 C22 128.7(6) . . ?
C26 C22 C23 118.4(6) . . ?
C26 C22 C21 121.9(6) . . ?
C23 C22 C21 119.6(6) . . ?
C22 C23 C24 118.1(7) . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 H23A 121.0 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
N8 C25 C24 123.6(7) . . ?
N8 C25 H25A 118.2 . . ?
C24 C25 H25A 118.2 . . ?
N8 C26 C22 124.0(6) . . ?
N8 C26 H26A 118.0 . . ?
C22 C26 H26A 118.0 . . ?
N9 C27 C28 121.7(7) . . ?
N9 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C27 C28 C29 120.1(7) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C30 C29 C28 118.5(8) . . ?
C30 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
C29 C30 C31 119.3(8) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
N9 C31 C30 121.5(6) . . ?
N9 C31 C32 114.4(6) . . ?
C30 C31 C32 124.1(6) . . ?
N10 C32 C33 111.4(6) . . ?
N10 C32 C31 115.4(6) . . ?
C33 C32 C31 133.2(6) . . ?
C32 C33 C34 105.3(6) . . ?
C32 C33 H33A 127.3 . . ?
C34 C33 H33A 127.3 . . ?
N11 C34 C33 106.4(6) . . ?
N11 C34 C35 122.6(6) . . ?
C33 C34 C35 130.9(6) . . ?
C39 C35 C36 115.6(6) . . ?
C39 C35 C34 122.9(6) . . ?
C36 C35 C34 121.3(6) . . ?
C37 C36 C35 120.7(7) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C36 C37 C38 117.7(7) . . ?
C36 C37 H37A 121.2 . . ?
C38 C37 H37A 121.2 . . ?
N12 C38 C37 124.6(7) . . ?
N12 C38 H38A 117.7 . . ?
C37 C38 H38A 117.7 . . ?
N12 C39 C35 124.3(6) . . ?
N12 C39 H39A 117.9 . . ?
C35 C39 H39A 117.9 . . ?
N18 Fe2 N22 98.3(2) . . ?
N18 Fe2 N14 95.4(2) . . ?
N22 Fe2 N14 97.3(2) . . ?
N18 Fe2 N21 91.1(2) . . ?
N22 Fe2 N21 80.4(3) . . ?
N14 Fe2 N21 173.4(3) . . ?
N18 Fe2 N13 171.5(2) . . ?
N22 Fe2 N13 89.2(2) . . ?
N14 Fe2 N13 79.5(2) . . ?
N21 Fe2 N13 94.2(3) . . ?
N18 Fe2 N17 80.1(2) . . ?
N22 Fe2 N17 172.7(2) . . ?
N14 Fe2 N17 90.0(2) . . ?
N21 Fe2 N17 92.6(3) . . ?
N13 Fe2 N17 93.0(3) . . ?
C44 N13 C40 118.5(7) . . ?
C44 N13 Fe2 115.4(5) . . ?
C40 N13 Fe2 126.1(7) . . ?
N15 N14 C45 102.8(5) . . ?
N15 N14 Fe2 140.0(4) . . ?
C45 N14 Fe2 117.0(4) . . ?
N14 N15 C47 112.0(5) . . ?
N14 N15 H15B 124.0 . . ?
C47 N15 H15B 124.0 . . ?
C51 N16 C52 117.4(7) . . ?
C53 N17 C57 118.7(7) . . ?
C53 N17 Fe2 127.7(6) . . ?
C57 N17 Fe2 113.6(5) . . ?
N19 N18 C58 105.3(5) . . ?
N19 N18 Fe2 137.0(4) . . ?
C58 N18 Fe2 117.1(4) . . ?
N18 N19 C60 111.8(5) . . ?
N18 N19 H19A 124.1 . . ?
C60 N19 H19A 124.1 . . ?
C65 N20 C64 117.8(6) . . ?
C66 N21 C70 118.4(7) . . ?
C66 N21 Fe2 127.9(6) . . ?
C70 N21 Fe2 113.7(5) . . ?
C71 N22 N23 105.1(5) . . ?
C71 N22 Fe2 116.3(4) . . ?
N23 N22 Fe2 137.7(5) . . ?
N22 N23 C73 112.8(5) . . ?
N22 N23 H23B 123.6 . . ?
C73 N23 H23B 123.6 . . ?
C78 N24 C77 117.8(6) . . ?
N13 C40 C41 118.6(10) . . ?
N13 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C42 C41 C40 121.1(9) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C43 C42 C41 117.4(10) . . ?
C43 C42 H42A 121.3 . . ?
C41 C42 H42A 121.3 . . ?
C42 C43 C44 121.4(11) . . ?
C42 C43 H43A 119.3 . . ?
C44 C43 H43A 119.3 . . ?
N13 C44 C43 122.9(8) . . ?
N13 C44 C45 114.7(7) . . ?
C43 C44 C45 122.4(9) . . ?
N14 C45 C46 113.0(6) . . ?
N14 C45 C44 113.2(7) . . ?
C46 C45 C44 133.8(7) . . ?
C47 C46 C45 105.0(7) . . ?
C47 C46 H46A 127.5 . . ?
C45 C46 H46A 127.5 . . ?
N15 C47 C46 107.1(7) . . ?
N15 C47 C48 124.2(6) . . ?
C46 C47 C48 128.6(7) . . ?
C49 C48 C52 118.1(7) . . ?
C49 C48 C47 120.5(7) . . ?
C52 C48 C47 121.2(6) . . ?
C48 C49 C50 118.3(8) . . ?
C48 C49 H49A 120.8 . . ?
C50 C49 H49A 120.8 . . ?
C51 C50 C49 118.9(7) . . ?
C51 C50 H50A 120.5 . . ?
C49 C50 H50A 120.5 . . ?
N16 C51 C50 124.0(8) . . ?
N16 C51 H51A 118.0 . . ?
C50 C51 H51A 118.0 . . ?
N16 C52 C48 123.2(6) . . ?
N16 C52 H52A 118.4 . . ?
C48 C52 H52A 118.4 . . ?
N17 C53 C54 122.3(9) . . ?
N17 C53 H53A 118.8 . . ?
C54 C53 H53A 118.8 . . ?
C55 C54 C53 120.1(9) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 119.5(9) . . ?
C54 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C57 C56 C55 118.3(9) . . ?
C57 C56 H56A 120.9 . . ?
C55 C56 H56A 120.9 . . ?
C56 C57 N17 121.0(7) . . ?
C56 C57 C58 125.3(8) . . ?
N17 C57 C58 113.7(6) . . ?
N18 C58 C59 111.5(6) . . ?
N18 C58 C57 115.0(6) . . ?
C59 C58 C57 133.5(6) . . ?
C60 C59 C58 105.3(6) . . ?
C60 C59 H59A 127.4 . . ?
C58 C59 H59A 127.4 . . ?
N19 C60 C59 106.1(6) . . ?
N19 C60 C61 123.1(6) . . ?
C59 C60 C61 130.8(6) . . ?
C62 C61 C65 117.7(7) . . ?
C62 C61 C60 121.4(6) . . ?
C65 C61 C60 120.7(6) . . ?
C61 C62 C63 120.8(7) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C64 C63 C62 117.3(7) . . ?
C64 C63 H63A 121.4 . . ?
C62 C63 H63A 121.4 . . ?
N20 C64 C63 123.0(7) . . ?
N20 C64 H64A 118.5 . . ?
C63 C64 H64A 118.5 . . ?
N20 C65 C61 123.3(6) . . ?
N20 C65 H65A 118.3 . . ?
C61 C65 H65A 118.3 . . ?
N21 C66 C67 123.2(10) . . ?
N21 C66 H66A 118.4 . . ?
C67 C66 H66A 118.4 . . ?
C66 C67 C68 119.6(10) . . ?
C66 C67 H67A 120.2 . . ?
C68 C67 H67A 120.2 . . ?
C69 C68 C67 119.3(10) . . ?
C69 C68 H68A 120.4 . . ?
C67 C68 H68A 120.4 . . ?
C68 C69 C70 117.1(10) . . ?
C68 C69 H69A 121.4 . . ?
C70 C69 H69A 121.4 . . ?
N21 C70 C69 122.1(7) . . ?
N21 C70 C71 114.4(7) . . ?
C69 C70 C71 123.5(8) . . ?
N22 C71 C72 111.6(6) . . ?
N22 C71 C70 114.5(7) . . ?
C72 C71 C70 133.9(7) . . ?
C71 C72 C73 104.7(6) . . ?
C71 C72 H72A 127.6 . . ?
C73 C72 H72A 127.6 . . ?
N23 C73 C72 105.8(6) . . ?
N23 C73 C74 124.2(6) . . ?
C72 C73 C74 130.1(6) . . ?
C75 C74 C78 118.0(7) . . ?
C75 C74 C73 121.9(7) . . ?
C78 C74 C73 119.9(6) . . ?
C76 C75 C74 119.5(8) . . ?
C76 C75 H75A 120.2 . . ?
C74 C75 H75A 120.2 . . ?
C75 C76 C77 118.8(8) . . ?
C75 C76 H76A 120.6 . . ?
C77 C76 H76A 120.6 . . ?
N24 C77 C76 122.4(8) . . ?
N24 C77 H77A 118.8 . . ?
C76 C77 H77A 118.8 . . ?
N24 C78 C74 123.4(6) . . ?
N24 C78 H78A 118.3 . . ?
C74 C78 H78A 118.3 . . ?
N26 Fe3 N34 98.3(2) . . ?
N26 Fe3 N30 96.0(2) . . ?
N34 Fe3 N30 99.6(2) . . ?
N26 Fe3 N33 168.1(3) . . ?
N34 Fe3 N33 75.4(2) . . ?
N30 Fe3 N33 95.1(3) . . ?
N26 Fe3 N29 90.8(2) . . ?
N34 Fe3 N29 170.1(2) . . ?
N30 Fe3 N29 75.7(2) . . ?
N33 Fe3 N29 96.2(3) . . ?
N26 Fe3 N25 76.2(2) . . ?
N34 Fe3 N25 91.7(2) . . ?
N30 Fe3 N25 167.2(2) . . ?
N33 Fe3 N25 93.7(3) . . ?
N29 Fe3 N25 94.1(2) . . ?
C79 N25 C83 117.9(8) . . ?
C79 N25 Fe3 127.9(6) . . ?
C83 N25 Fe3 114.2(5) . . ?
N27 N26 C84 106.5(5) . . ?
N27 N26 Fe3 138.1(4) . . ?
C84 N26 Fe3 115.3(4) . . ?
N26 N27 C86 110.6(5) . . ?
N26 N27 H27B 124.7 . . ?
C86 N27 H27B 124.7 . . ?
C90 N28 C91 116.2(6) . . ?
C92 N29 C96 116.2(8) . . ?
C92 N29 Fe3 128.2(7) . . ?
C96 N29 Fe3 115.0(5) . . ?
C97 N30 N31 104.9(6) . . ?
C97 N30 Fe3 117.1(5) . . ?
N31 N30 Fe3 137.9(5) . . ?
C99 N31 N30 112.0(6) . . ?
C99 N31 H31A 124.0 . . ?
N30 N31 H31A 124.0 . . ?
C103 N32 C104 118.4(6) . . ?
C109 N33 C105 118.3(8) . . ?
C109 N33 Fe3 116.7(5) . . ?
C105 N33 Fe3 124.9(7) . . ?
C110 N34 N35 105.8(6) . . ?
C110 N34 Fe3 115.9(5) . . ?
N35 N34 Fe3 138.0(5) . . ?
N34 N35 C112 111.7(6) . . ?
N34 N35 H35A 124.1 . . ?
C112 N35 H35A 124.1 . . ?
C117 N36 C116 116.8(6) . . ?
N25 C79 C80 122.6(9) . . ?
N25 C79 H79A 118.7 . . ?
C80 C79 H79A 118.7 . . ?
C81 C80 C79 119.1(9) . . ?
C81 C80 H80A 120.5 . . ?
C79 C80 H80A 120.5 . . ?
C80 C81 C82 120.3(10) . . ?
C80 C81 H81A 119.8 . . ?
C82 C81 H81A 119.8 . . ?
C81 C82 C83 118.8(9) . . ?
C81 C82 H82A 120.6 . . ?
C83 C82 H82A 120.6 . . ?
N25 C83 C82 120.8(7) . . ?
N25 C83 C84 115.5(6) . . ?
C82 C83 C84 123.7(7) . . ?
N26 C84 C85 110.1(6) . . ?
N26 C84 C83 118.7(6) . . ?
C85 C84 C83 131.2(6) . . ?
C86 C85 C84 105.6(6) . . ?
C86 C85 H85A 127.2 . . ?
C84 C85 H85A 127.2 . . ?
C85 C86 N27 107.1(6) . . ?
C85 C86 C87 131.0(7) . . ?
N27 C86 C87 121.9(6) . . ?
C88 C87 C91 118.4(6) . . ?
C88 C87 C86 121.3(6) . . ?
C91 C87 C86 120.2(6) . . ?
C89 C88 C87 119.4(6) . . ?
C89 C88 H88A 120.3 . . ?
C87 C88 H88A 120.3 . . ?
C88 C89 C90 118.6(7) . . ?
C88 C89 H89A 120.7 . . ?
C90 C89 H89A 120.7 . . ?
N28 C90 C89 124.2(7) . . ?
N28 C90 H90A 117.9 . . ?
C89 C90 H90A 117.9 . . ?
N28 C91 C87 123.1(6) . . ?
N28 C91 H91A 118.4 . . ?
C87 C91 H91A 118.4 . . ?
N29 C92 C93 124.8(10) . . ?
N29 C92 H92A 117.6 . . ?
C93 C92 H92A 117.6 . . ?
C94 C93 C92 118.9(9) . . ?
C94 C93 H93A 120.5 . . ?
C92 C93 H93A 120.5 . . ?
C93 C94 C95 118.7(9) . . ?
C93 C94 H94A 120.7 . . ?
C95 C94 H94A 120.7 . . ?
C94 C95 C96 117.0(9) . . ?
C94 C95 H95A 121.5 . . ?
C96 C95 H95A 121.5 . . ?
N29 C96 C95 124.3(7) . . ?
N29 C96 C97 115.9(7) . . ?
C95 C96 C97 119.8(8) . . ?
N30 C97 C98 111.9(6) . . ?
N30 C97 C96 115.9(7) . . ?
C98 C97 C96 132.1(7) . . ?
C97 C98 C99 105.0(6) . . ?
C97 C98 H98A 127.5 . . ?
C99 C98 H98A 127.5 . . ?
N31 C99 C98 106.2(6) . . ?
N31 C99 C100 122.6(6) . . ?
C98 C99 C100 131.2(7) . . ?
C104 C100 C101 117.7(7) . . ?
C104 C100 C99 121.6(6) . . ?
C101 C100 C99 120.6(6) . . ?
C102 C101 C100 117.9(8) . . ?
C102 C101 H10B 121.0 . . ?
C100 C101 H10B 121.0 . . ?
C101 C102 C103 120.2(8) . . ?
C101 C102 H10C 119.9 . . ?
C103 C102 H10C 119.9 . . ?
N32 C103 C102 122.2(7) . . ?
N32 C103 H10D 118.9 . . ?
C102 C103 H10D 118.9 . . ?
N32 C104 C100 123.4(6) . . ?
N32 C104 H10E 118.3 . . ?
C100 C104 H10E 118.3 . . ?
N33 C105 C106 118.1(10) . . ?
N33 C105 H10F 121.0 . . ?
C106 C105 H10F 121.0 . . ?
C107 C106 C105 121.7(9) . . ?
C107 C106 H10G 119.1 . . ?
C105 C106 H10G 119.1 . . ?
C106 C107 C108 119.0(10) . . ?
C106 C107 H10H 120.5 . . ?
C108 C107 H10H 120.5 . . ?
C109 C108 C107 119.9(10) . . ?
C109 C108 H10I 120.1 . . ?
C107 C108 H10I 120.1 . . ?
C108 C109 N33 122.8(8) . . ?
C108 C109 C110 124.7(9) . . ?
N33 C109 C110 112.5(7) . . ?
N34 C110 C111 111.6(6) . . ?
N34 C110 C109 119.1(7) . . ?
C111 C110 C109 129.3(8) . . ?
C110 C111 C112 104.7(7) . . ?
C110 C111 H11C 127.7 . . ?
C112 C111 H11C 127.7 . . ?
N35 C112 C111 106.2(7) . . ?
N35 C112 C113 123.4(7) . . ?
C111 C112 C113 130.3(8) . . ?
C114 C113 C117 118.9(7) . . ?
C114 C113 C112 121.7(7) . . ?
C117 C113 C112 119.4(7) . . ?
C115 C114 C113 116.7(8) . . ?
C115 C114 H11D 121.6 . . ?
C113 C114 H11D 121.6 . . ?
C116 C115 C114 120.8(9) . . ?
C116 C115 H11E 119.6 . . ?
C114 C115 H11E 119.6 . . ?
C115 C116 N36 124.6(8) . . ?
C115 C116 H11F 117.7 . . ?
N36 C116 H11F 117.7 . . ?
N36 C117 C113 122.2(7) . . ?
N36 C117 H11G 118.9 . . ?
C113 C117 H11G 118.9 . . ?
N42 Fe4 N38 97.1(2) . . ?
N42 Fe4 N46 96.1(2) . . ?
N38 Fe4 N46 97.2(2) . . ?
N42 Fe4 N41 80.3(3) . . ?
N38 Fe4 N41 173.0(3) . . ?
N46 Fe4 N41 89.5(3) . . ?
N42 Fe4 N45 173.9(2) . . ?
N38 Fe4 N45 87.9(3) . . ?
N46 Fe4 N45 79.7(3) . . ?
N41 Fe4 N45 95.2(3) . . ?
N42 Fe4 N37 89.3(3) . . ?
N38 Fe4 N37 79.8(2) . . ?
N46 Fe4 N37 174.2(3) . . ?
N41 Fe4 N37 93.7(3) . . ?
N45 Fe4 N37 95.1(3) . . ?
C118 N37 C122 119.6(7) . . ?
C118 N37 Fe4 126.8(6) . . ?
C122 N37 Fe4 113.2(5) . . ?
C123 N38 N39 106.1(5) . . ?
C123 N38 Fe4 116.5(4) . . ?
N39 N38 Fe4 136.7(4) . . ?
C125 N39 N38 110.6(5) . . ?
C125 N39 H39B 124.7 . . ?
N38 N39 H39B 124.7 . . ?
C129 N40 C130 118.4(6) . . ?
C131 N41 C135 120.3(7) . . ?
C131 N41 Fe4 124.8(7) . . ?
C135 N41 Fe4 114.9(5) . . ?
N43 N42 C136 105.0(6) . . ?
N43 N42 Fe4 137.8(4) . . ?
C136 N42 Fe4 116.7(5) . . ?
N42 N43 C138 111.5(5) . . ?
N42 N43 H43B 124.2 . . ?
C138 N43 H43B 124.2 . . ?
C143 N44 C142 118.2(6) . . ?
C148 N45 C144 119.6(8) . . ?
C148 N45 Fe4 114.9(5) . . ?
C144 N45 Fe4 125.5(7) . . ?
N47 N46 C149 106.0(5) . . ?
N47 N46 Fe4 137.9(4) . . ?
C149 N46 Fe4 115.5(4) . . ?
N46 N47 C151 111.0(5) . . ?
N46 N47 H47A 124.5 . . ?
C151 N47 H47A 124.5 . . ?
C156 N48 C155 116.4(6) . . ?
N37 C118 C119 121.7(9) . . ?
N37 C118 H11H 119.1 . . ?
C119 C118 H11H 119.1 . . ?
C120 C119 C118 119.7(10) . . ?
C120 C119 H11I 120.2 . . ?
C118 C119 H11I 120.2 . . ?
C119 C120 C121 119.1(10) . . ?
C119 C120 H12B 120.4 . . ?
C121 C120 H12B 120.4 . . ?
C120 C121 C122 119.7(9) . . ?
C120 C121 H12C 120.1 . . ?
C122 C121 H12C 120.1 . . ?
N37 C122 C121 119.7(8) . . ?
N37 C122 C123 114.5(7) . . ?
C121 C122 C123 125.8(7) . . ?
N38 C123 C124 110.4(6) . . ?
N38 C123 C122 115.3(6) . . ?
C124 C123 C122 134.3(6) . . ?
C125 C124 C123 105.3(6) . . ?
C125 C124 H12D 127.3 . . ?
C123 C124 H12D 127.3 . . ?
N39 C125 C124 107.5(6) . . ?
N39 C125 C126 122.0(6) . . ?
C124 C125 C126 130.5(6) . . ?
C127 C126 C130 120.4(6) . . ?
C127 C126 C125 119.6(6) . . ?
C130 C126 C125 119.8(6) . . ?
C128 C127 C126 116.4(7) . . ?
C128 C127 H12E 121.8 . . ?
C126 C127 H12E 121.8 . . ?
C127 C128 C129 119.8(7) . . ?
C127 C128 H12F 120.1 . . ?
C129 C128 H12F 120.1 . . ?
N40 C129 C128 123.2(7) . . ?
N40 C129 H12G 118.4 . . ?
C128 C129 H12G 118.4 . . ?
N40 C130 C126 121.7(6) . . ?
N40 C130 H13B 119.2 . . ?
C126 C130 H13B 119.2 . . ?
N41 C131 C132 120.3(10) . . ?
N41 C131 H13C 119.9 . . ?
C132 C131 H13C 119.9 . . ?
C133 C132 C131 119.6(9) . . ?
C133 C132 H13D 120.2 . . ?
C131 C132 H13D 120.2 . . ?
C132 C133 C134 120.1(9) . . ?
C132 C133 H13E 119.9 . . ?
C134 C133 H13E 119.9 . . ?
C135 C134 C133 118.0(11) . . ?
C135 C134 H13F 121.0 . . ?
C133 C134 H13F 121.0 . . ?
N41 C135 C134 121.6(8) . . ?
N41 C135 C136 113.3(7) . . ?
C134 C135 C136 125.1(9) . . ?
N42 C136 C137 111.8(6) . . ?
N42 C136 C135 114.4(8) . . ?
C137 C136 C135 133.9(7) . . ?
C136 C137 C138 105.2(7) . . ?
C136 C137 H13G 127.4 . . ?
C138 C137 H13G 127.4 . . ?
N43 C138 C137 106.4(7) . . ?
N43 C138 C139 121.8(6) . . ?
C137 C138 C139 131.7(7) . . ?
C140 C139 C143 118.6(7) . . ?
C140 C139 C138 120.6(6) . . ?
C143 C139 C138 120.8(7) . . ?
C141 C140 C139 119.5(7) . . ?
C141 C140 H14B 120.3 . . ?
C139 C140 H14B 120.3 . . ?
C140 C141 C142 119.6(8) . . ?
C140 C141 H14C 120.2 . . ?
C142 C141 H14C 120.2 . . ?
N44 C142 C141 121.4(8) . . ?
N44 C142 H14D 119.3 . . ?
C141 C142 H14D 119.3 . . ?
N44 C143 C139 122.6(7) . . ?
N44 C143 H14E 118.7 . . ?
C139 C143 H14E 118.7 . . ?
N45 C144 C145 118.1(11) . . ?
N45 C144 H14F 121.0 . . ?
C145 C144 H14F 121.0 . . ?
C146 C145 C144 125.3(10) . . ?
C146 C145 H14G 117.4 . . ?
C144 C145 H14G 117.4 . . ?
C145 C146 C147 117.5(11) . . ?
C145 C146 H14H 121.2 . . ?
C147 C146 H14H 121.2 . . ?
C148 C147 C146 116.6(11) . . ?
C148 C147 H14I 121.7 . . ?
C146 C147 H14I 121.7 . . ?
N45 C148 C147 122.7(8) . . ?
N45 C148 C149 114.1(8) . . ?
C147 C148 C149 123.3(10) . . ?
N46 C149 C150 110.9(6) . . ?
N46 C149 C148 115.1(7) . . ?
C150 C149 C148 133.9(8) . . ?
C151 C150 C149 104.6(7) . . ?
C151 C150 H15C 127.7 . . ?
C149 C150 H15C 127.7 . . ?
N47 C151 C150 107.4(6) . . ?
N47 C151 C152 122.5(5) . . ?
C150 C151 C152 130.0(6) . . ?
C153 C152 C156 117.9(6) . . ?
C153 C152 C151 119.8(6) . . ?
C156 C152 C151 122.2(5) . . ?
C152 C153 C154 118.8(7) . . ?
C152 C153 H15D 120.6 . . ?
C154 C153 H15D 120.6 . . ?
C155 C154 C153 118.7(7) . . ?
C155 C154 H15E 120.7 . . ?
C153 C154 H15E 120.7 . . ?
N48 C155 C154 124.1(7) . . ?
N48 C155 H15F 118.0 . . ?
C154 C155 H15F 118.0 . . ?
N48 C156 C152 124.1(6) . . ?
N48 C156 H15G 118.0 . . ?
C152 C156 H15G 118.0 . . ?
Cl4 Fe5 Cl2 109.91(9) . . ?
Cl4 Fe5 Cl1 109.84(9) . . ?
Cl2 Fe5 Cl1 109.56(9) . . ?
Cl4 Fe5 Cl3 109.57(9) . . ?
Cl2 Fe5 Cl3 108.96(8) . . ?
Cl1 Fe5 Cl3 108.98(9) . . ?
Cl5 Fe6 Cl5 109.7(2) . 2_755 ?
Cl5 Fe6 Cl6 109.3(2) . . ?
Cl5 Fe6 Cl6 108.49(15) 2_755 . ?
Cl5 Fe6 Cl6 108.49(15) . 2_755 ?
Cl5 Fe6 Cl6 109.3(2) 2_755 2_755 ?
Cl6 Fe6 Cl6 111.6(3) . 2_755 ?
F2 B1 F1 116.4(8) . . ?
F2 B1 F3 115.7(7) . . ?
F1 B1 F3 112.7(7) . . ?
F2 B1 F4 104.8(8) . . ?
F1 B1 F4 102.5(7) . . ?
F3 B1 F4 102.2(8) . . ?
F6 B2 F5 113.3(11) . . ?
F6 B2 F8 107.8(11) . . ?
F5 B2 F8 110.2(12) . . ?
F6 B2 F7 109.4(12) . . ?
F5 B2 F7 108.1(11) . . ?
F8 B2 F7 107.9(12) . . ?
F10 B3 F12 115.2(11) . . ?
F10 B3 F9 111.0(9) . . ?
F12 B3 F9 110.5(10) . . ?
F10 B3 F11 107.6(10) . . ?
F12 B3 F11 102.9(9) . . ?
F9 B3 F11 109.2(10) . . ?
F13 B4 F14 113.3(12) . . ?
F13 B4 F15 111.8(11) . . ?
F14 B4 F15 107.7(10) . . ?
F13 B4 F16 107.5(11) . . ?
F14 B4 F16 106.1(11) . . ?
F15 B4 F16 110.2(12) . . ?
F20 B5 F19 112.7(11) . . ?
F20 B5 F18 110.0(11) . . ?
F19 B5 F18 109.0(10) . . ?
F20 B5 F17 110.2(11) . . ?
F19 B5 F17 107.8(11) . . ?
F18 B5 F17 106.9(12) . . ?
F22 B6 F22 116.7(18) . 2_655 ?
F22 B6 F21 109.7(7) . 2_655 ?
F22 B6 F21 109.6(7) 2_655 2_655 ?
F22 B6 F21 109.5(7) . . ?
F22 B6 F21 109.7(7) 2_655 . ?
F21 B6 F21 100.4(18) 2_655 . ?
F24 B7 F25 109.2(14) . . ?
F24 B7 F23 111.5(13) . . ?
F25 B7 F23 108.2(13) . . ?
F24 B7 F26 109.8(13) . . ?
F25 B7 F26 106.0(13) . . ?
F23 B7 F26 112.0(14) . . ?
O1S C1S C3S 123.6(17) . . ?
O1S C1S C2S 120.9(15) . . ?
C3S C1S C2S 115.5(13) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2S C4S C6S 121.5(16) . . ?
O2S C4S C5S 117.5(17) . . ?
C6S C4S C5S 121.0(14) . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C6S H6SA 109.5 . . ?
C4S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C4S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O3S C7S C9S 125(4) . . ?
O3S C7S C8S 111(3) . . ?
C9S C7S C8S 123.7(19) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S C9S H9SA 109.5 . . ?
C7S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C7S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O4S C10S C11S 124.4(15) . . ?
O4S C10S C12S 118.9(15) . . ?
C11S C10S C12S 116.2(13) . . ?
C10S C11S H11J 109.5 . . ?
C10S C11S H11K 109.5 . . ?
H11J C11S H11K 109.5 . . ?
C10S C11S H11L 109.5 . . ?
H11J C11S H11L 109.5 . . ?
H11K C11S H11L 109.5 . . ?
C10S C12S H12H 109.5 . . ?
C10S C12S H12I 109.5 . . ?
H12H C12S H12I 109.5 . . ?
C10S C12S H12J 109.5 . . ?
H12H C12S H12J 109.5 . . ?
H12I C12S H12J 109.5 . . ?

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
N3 H3B N44 0.86 2.08 2.822(8) 143.5 . yes
N7 H7B N20 0.86 2.11 2.857(8) 145.2 . yes
N11 H11B N32 0.86 2.05 2.806(8) 146.2 . yes
N15 H15B N12 0.86 2.08 2.841(8) 147.4 . yes
N19 H19A N48 0.86 2.05 2.806(8) 146.6 . yes
N23 H23B N36 0.86 2.09 2.799(8) 139.4 . yes
N27 H27B N4 0.86 2.08 2.816(8) 142.7 . yes
N31 H31A N16 0.86 2.07 2.822(9) 146.4 . yes
N35 H35A N40 0.86 2.07 2.800(8) 142.5 . yes
N39 H39B N24 0.86 2.10 2.853(8) 145.7 . yes
N43 H43B N28 0.86 2.07 2.797(8) 142.5 . yes
N47 H47A N8 0.86 2.09 2.847(8) 146.1 . yes

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_Fe4Td_100K
_database_code_depnum_ccdc_archive 'CCDC 2334714'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'8(C39 H30 Fe N12), 3(Cl4 Fe), 13(B F4), 23(C3 H6 O)'
_chemical_formula_sum            'C381 H378 B13 Cl12 F52 Fe11 N96 O23'
_chemical_formula_weight         8838.1

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
B B 0.0017 0.0007
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0065 0.0035
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 0.0109
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Cl Cl 0.1549 0.1679
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.868(4)
_cell_length_b                   38.826(4)
_cell_length_c                   32.701(3)
_cell_angle_alpha                90
_cell_angle_beta                 128.243(3)
_cell_angle_gamma                90
_cell_volume                     40753(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9639
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             18163
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.593
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            468501
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_full        27.469
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             43246
_reflns_number_gt                34871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;All non-hydrogens were refined anisotropically. Two of the four [FeL3]
 complexes showed significant disorder and were eventually refined
 fully disordered over two positions with relative occupancies refining
 to 0.522:0.478 and 0.514:0.486 respectively for Fe3:Fe13 and Fe4:Fe14. 
 The FeCl4 anion sitting on a special position also shows disorder with
 one of the two unique Cl disordered over two positions with relative
 occupancies refining to 0.506:0.404 for Cl5A and Cl5B. All these 
 disordered moieties were refined with displacement parameters restraints
 (SIMU/DELU).
 The BF4 anions and lattice acetone molecules also showed significant 
 thermal disorder and were refined with 1,2 and 1,3 distance restraints (and
 A FLAT instruction for most acetones) as well as displacement parameters 
 restraints (SIMU/DELU). 
 Hydrogens were placed geometrically on their carrier atom, even those on the
 pyrazole N atoms (AFIX 43). 
 Although a large number of lattice acetone molecule could be localised,
 at the end of the refinement there remained a small portion of the cell 
 with only weak electron density peaks that could not be modelled as 
 lattice acetone. The void space was therefore analyzed and taken into 
 account with PLATON/SQUEEZE that identified four voids of 150 cubic angstroms
 per cell, with 46 electrons in each void. These figures are
 reasonable for 1 diffuse acetone molecule per void, thus 4 per cell
 and 1 per formula unit, and the formula therefore includes one
 additional acetone.


# SQUEEZE RESULTS (Version = 230523)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.188  0.250       150        46 ' '
   2  0.000  0.812  0.750       151        46 ' '
   3  0.010  0.268  0.963         7         1 ' '
   4  0.010  0.732  0.463         7         1 ' '
   5  0.229  0.083  0.041        17         3 ' '
   6  0.229  0.917  0.541        17         3 ' '
   7  0.271  0.417  0.959        17         3 ' '
   8  0.271  0.583  0.459        17         3 ' '
   9  0.500  0.312  0.750       151        46 ' '
  10  0.500  0.688  0.250       150        46 ' '
  11  0.490  0.232  0.037         7         1 ' '
  12  0.490  0.768  0.537         7         1 ' '
  13  0.510  0.232  0.463         7         1 ' '
  14  0.510  0.768  0.963         7         1 ' '
  15  0.729  0.417  0.541        17         3 ' '
  16  0.729  0.583  0.041        17         3 ' '
  17  0.771  0.083  0.459        17         3 ' '
  18  0.771  0.917  0.959        17         3 ' '
  19  0.990  0.268  0.537         7         1 ' '
  20  0.990  0.732  0.037         7         1 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?,SQUEEZE
;

_vrf_PLAT413_Fe4Td_100K          
;
PROBLEM: Short Inter XH3 .. XHn              
RESPONSE: Hydrogens were placed geometrically on their carrier atom,
using HFIX 33 in the case the acetone methyl groups. Because some
acetone molecules showed very significant thermal disorder this can
give rise to ill-defined un-ideal hydrogen positions, since
1,2 and 1,3 distance and a FLAT restraints were used. Most likely,
this is the reason for these short H H contacts involving in all cases
Acetone methyl groups. 
;

_vrf_PLAT260_Fe4Td_100K          
;
PROBLEM: Large Average Ueq of Residue Including             
RESPONSE: Most BF4 anions and lattice acetone molecules showed thermal 
disorder some very significant, resulting in this alert. The BF4 anions 
and lattice acetone molecules were refined with 1,2 and 1,3 distance 
restraints (and a FLAT instruction for most acetones) as well as 
displacement parameters restraints (SIMU/DELU). 
;

_vrf_FORMU01_Fe4Td_100K          
;
PROBLEM:  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.     
RESPONSE: A small portion of the cell with only weak electron density peaks
was analysed and taken into account with PLATON/SQUEEZE that identified four
large voids of 150 cubic angstroms per cell, with 46 electrons in each void.
These figures are reasonable for 1 diffuse acetone molecule per void, 4
per cell and 1 per formula unit. The formula (and density, mu)
therefore includes this additional diffuse acetone molecule, resulting in 
a discrepancy with the formula (and density, mu) calculated on basis of the 
atom list.
;

_vrf_CELLZ01_Fe4Td_100K          
;
PROBLEM:  Difference between formula and atom_site contents detected.     
RESPONSE: A small portion of the cell with only weak electron density peaks
was analysed and taken into account with PLATON/SQUEEZE that identified four
large voids of 150 cubic angstroms per cell, with 46 electrons in each void.
These figures are reasonable for 1 diffuse acetone molecule per void, 4
per cell and 1 per formula unit. The formula (and density, mu)
therefore includes this additional diffuse acetone molecule, resulting in 
a discrepancy with the formula (and density, mu) calculated on basis of the 
atom list.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1340P)²+242.3157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         43246
_refine_ls_number_parameters     3725
_refine_ls_number_restraints     5478
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2672
_refine_ls_wR_factor_gt          0.2491
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.91026(2) 0.51888(2) 0.81144(2) 0.02782(12) Uani 1 1 d . . . . .
N1 N 0.96407(10) 0.53960(8) 0.83536(14) 0.0325(7) Uani 1 1 d . . . . .
N2 N 0.91611(9) 0.55406(8) 0.85808(12) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.89604(9) 0.56340(8) 0.87690(12) 0.0271(6) Uani 1 1 d . . . . .
H3B H 0.871584 0.555391 0.865567 0.033 Uiso 1 1 calc R U . . .
N4 N 0.84762(12) 0.62637(10) 0.93814(14) 0.0407(8) Uani 1 1 d . . . . .
N5 N 0.90726(12) 0.48648(9) 0.76186(15) 0.0393(8) Uani 1 1 d . . . . .
N6 N 0.88064(10) 0.54801(8) 0.74937(13) 0.0312(6) Uani 1 1 d . . . . .
N7 N 0.86591(10) 0.58022(9) 0.73643(12) 0.0321(7) Uani 1 1 d . . . . .
H7B H 0.865011 0.594352 0.756746 0.039 Uiso 1 1 calc R U . . .
N8 N 0.78709(16) 0.66731(14) 0.64489(18) 0.0684(14) Uani 1 1 d . U . . .
N9 N 0.93732(11) 0.48563(8) 0.87080(14) 0.0344(7) Uani 1 1 d . . . . .
N10 N 0.86055(10) 0.49613(8) 0.79476(12) 0.0306(6) Uani 1 1 d . . . . .
N11 N 0.81931(10) 0.49713(9) 0.75634(13) 0.0335(7) Uani 1 1 d . . . . .
H11B H 0.806400 0.513068 0.732019 0.040 Uiso 1 1 calc R U . . .
N12 N 0.68677(14) 0.49200(19) 0.67930(18) 0.0811(19) Uani 1 1 d . . . . .
C1 C 0.98677(14) 0.53105(11) 0.8196(2) 0.0422(10) Uani 1 1 d . . . . .
H1A H 0.976650 0.513452 0.794226 0.051 Uiso 1 1 calc R U . . .
C2 C 1.02398(17) 0.54683(14) 0.8389(2) 0.0573(13) Uani 1 1 d . . . . .
H2A H 1.039118 0.540195 0.826947 0.069 Uiso 1 1 calc R U . . .
C3 C 1.03892(17) 0.57230(15) 0.8758(3) 0.0632(15) Uani 1 1 d . . . . .
H3A H 1.064732 0.583198 0.889840 0.076 Uiso 1 1 calc R U . . .
C4 C 1.01616(15) 0.58196(12) 0.8922(2) 0.0488(11) Uani 1 1 d . . . . .
H4A H 1.025878 0.599663 0.917386 0.059 Uiso 1 1 calc R U . . .
C5 C 0.97868(12) 0.56514(10) 0.87106(16) 0.0331(8) Uani 1 1 d . . . . .
C6 C 0.95176(11) 0.57215(9) 0.88523(15) 0.0292(7) Uani 1 1 d . . . . .
C7 C 0.95453(12) 0.59321(10) 0.92167(15) 0.0318(8) Uani 1 1 d . . . . .
H7A H 0.976415 0.608629 0.945486 0.038 Uiso 1 1 calc R U . . .
C8 C 0.91855(11) 0.58683(9) 0.91568(14) 0.0286(7) Uani 1 1 d . . . . .
C9 C 0.90371(12) 0.60134(9) 0.94302(15) 0.0304(7) Uani 1 1 d . . . . .
C10 C 0.93041(14) 0.60596(10) 0.99682(16) 0.0360(8) Uani 1 1 d . . . . .
H10A H 0.958920 0.599626 1.016843 0.043 Uiso 1 1 calc R U . . .
C11 C 0.91494(15) 0.61990(10) 1.02088(17) 0.0389(9) Uani 1 1 d . . . . .
H11A H 0.932355 0.622560 1.057633 0.047 Uiso 1 1 calc R U . . .
C12 C 0.87345(15) 0.62986(11) 0.99000(17) 0.0408(9) Uani 1 1 d . . . . .
H12A H 0.862893 0.639584 1.006389 0.049 Uiso 1 1 calc R U . . .
C13 C 0.86235(13) 0.61207(10) 0.91547(16) 0.0342(8) Uani 1 1 d . . . . .
H13A H 0.843856 0.608992 0.878782 0.041 Uiso 1 1 calc R U . . .
C14 C 0.91819(19) 0.45323(12) 0.7704(2) 0.0553(13) Uani 1 1 d . . . . .
H14A H 0.931582 0.443852 0.804111 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9103(3) 0.43199(15) 0.7306(3) 0.0783(18) Uani 1 1 d . U . . .
H15A H 0.916817 0.408147 0.736887 0.094 Uiso 1 1 calc R U . . .
C16 C 0.8931(3) 0.44569(16) 0.6825(3) 0.0832(19) Uani 1 1 d . U . . .
H16A H 0.888270 0.431517 0.655515 0.100 Uiso 1 1 calc R U . . .
C17 C 0.8830(2) 0.48000(15) 0.6736(2) 0.0641(15) Uani 1 1 d . . . . .
H17A H 0.871891 0.490156 0.640952 0.077 Uiso 1 1 calc R U . . .
C18 C 0.88955(16) 0.49973(12) 0.71402(19) 0.0450(10) Uani 1 1 d . . . . .
C19 C 0.87655(13) 0.53525(11) 0.70814(16) 0.0372(9) Uani 1 1 d . . . . .
C20 C 0.85882(14) 0.55971(13) 0.66838(17) 0.0441(10) Uani 1 1 d . . . . .
H20A H 0.852485 0.557238 0.635255 0.053 Uiso 1 1 calc R U . . .
C21 C 0.85253(13) 0.58825(13) 0.68786(16) 0.0405(10) Uani 1 1 d . . . . .
C22 C 0.83456(15) 0.62204(14) 0.66425(17) 0.0482(12) Uani 1 1 d . . . . .
C23 C 0.84416(19) 0.63843(16) 0.6349(2) 0.0656(16) Uani 1 1 d . U . . .
H23A H 0.863116 0.628235 0.630786 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8257(2) 0.66969(19) 0.6118(3) 0.0795(18) Uani 1 1 d . U . . .
H24A H 0.832211 0.681736 0.592407 0.095 Uiso 1 1 calc R U . . .
C25 C 0.7975(2) 0.68299(19) 0.6176(3) 0.0814(18) Uani 1 1 d . U . . .
H25A H 0.784646 0.704404 0.601406 0.098 Uiso 1 1 calc R U . . .
C26 C 0.80591(16) 0.63770(15) 0.66803(19) 0.0558(13) Uani 1 1 d . U . . .
H26A H 0.799466 0.626653 0.688181 0.067 Uiso 1 1 calc R U . . .
C27 C 0.97770(14) 0.48452(11) 0.91300(18) 0.0402(9) Uani 1 1 d . . . . .
H27A H 0.996811 0.499341 0.914267 0.048 Uiso 1 1 calc R U . . .
C28 C 0.99261(17) 0.46265(13) 0.9547(2) 0.0520(11) Uani 1 1 d . . . . .
H28A H 1.021146 0.463174 0.984502 0.062 Uiso 1 1 calc R U . . .
C29 C 0.96521(17) 0.44002(13) 0.9523(2) 0.0529(12) Uani 1 1 d . . . . .
H29A H 0.974796 0.424521 0.980157 0.063 Uiso 1 1 calc R U . . .
C30 C 0.92379(16) 0.44032(12) 0.9089(2) 0.0474(11) Uani 1 1 d . . . . .
H30A H 0.904561 0.424836 0.906249 0.057 Uiso 1 1 calc R U . . .
C31 C 0.91064(13) 0.46347(10) 0.86926(17) 0.0360(8) Uani 1 1 d . . . . .
C32 C 0.86761(14) 0.46835(10) 0.82393(16) 0.0357(8) Uani 1 1 d . . . . .
C33 C 0.83045(15) 0.45103(12) 0.80325(18) 0.0426(10) Uani 1 1 d . . . . .
H33A H 0.826791 0.430603 0.816013 0.051 Uiso 1 1 calc R U . . .
C34 C 0.80020(14) 0.47004(12) 0.76023(17) 0.0421(10) Uani 1 1 d . . . . .
C35 C 0.75486(15) 0.46586(16) 0.72450(18) 0.0534(13) Uani 1 1 d . . . . .
C36 C 0.7371(2) 0.4335(2) 0.7076(2) 0.0750(17) Uani 1 1 d . U . . .
H36A H 0.754027 0.413602 0.717554 0.090 Uiso 1 1 calc R U . . .
C37 C 0.6942(2) 0.4306(3) 0.6759(3) 0.092(2) Uani 1 1 d . U . . .
H37A H 0.681241 0.408744 0.663181 0.110 Uiso 1 1 calc R U . . .
C38 C 0.6709(2) 0.4590(3) 0.6632(3) 0.092(2) Uani 1 1 d . U . . .
H38A H 0.641481 0.456218 0.641689 0.111 Uiso 1 1 calc R U . . .
C39 C 0.72870(15) 0.49413(18) 0.70961(18) 0.0593(15) Uani 1 1 d . . . . .
H39A H 0.741117 0.516259 0.721518 0.071 Uiso 1 1 calc R U . . .
Fe2 Fe 0.81077(3) 0.74012(2) 0.91695(3) 0.0542(2) Uani 1 1 d . . . . .
N13 N 0.85577(15) 0.73414(11) 0.99297(16) 0.0524(11) Uani 1 1 d . . . . .
N14 N 0.85099(14) 0.71350(10) 0.91553(16) 0.0479(10) Uani 1 1 d . . . . .
N15 N 0.85417(13) 0.70193(10) 0.87920(15) 0.0461(9) Uani 1 1 d . . . . .
H15B H 0.833966 0.702545 0.845398 0.055 Uiso 1 1 calc R U . . .
N16 N 0.88824(12) 0.63737(9) 0.80200(14) 0.0365(7) Uani 1 1 d . . . . .
N17 N 0.83581(18) 0.78348(12) 0.91447(19) 0.0609(13) Uani 1 1 d . . . . .
N18 N 0.77133(16) 0.74950(12) 0.84162(18) 0.0587(13) Uani 1 1 d . . . . .
N19 N 0.73650(16) 0.73578(13) 0.79942(17) 0.0624(14) Uani 1 1 d . . . . .
H19A H 0.725867 0.715844 0.798597 0.075 Uiso 1 1 calc R U . . .
N20 N 0.64132(17) 0.70695(16) 0.63573(18) 0.0777(18) Uani 1 1 d . . . . .
N21 N 0.77267(17) 0.76452(12) 0.92672(17) 0.0641(14) Uani 1 1 d . . . . .
N22 N 0.78008(14) 0.70042(11) 0.91508(15) 0.0518(11) Uani 1 1 d . . . . .
N23 N 0.78068(13) 0.66586(11) 0.91268(14) 0.0498(10) Uani 1 1 d . . . . .
H23B H 0.796198 0.654312 0.907241 0.060 Uiso 1 1 calc R U . . .
N24 N 0.73730(13) 0.55927(13) 0.87696(15) 0.0536(11) Uani 1 1 d . . . . .
C40 C 0.8563(2) 0.74583(15) 1.0322(2) 0.0611(15) Uani 1 1 d . . . . .
H40A H 0.832172 0.756980 1.023801 0.073 Uiso 1 1 calc R U . . .
C41 C 0.8903(2) 0.74240(17) 1.0839(2) 0.0697(17) Uani 1 1 d . . . . .
H41A H 0.889432 0.751387 1.110305 0.084 Uiso 1 1 calc R U . . .
C42 C 0.9255(2) 0.72576(18) 1.0971(2) 0.0707(17) Uani 1 1 d . . . . .
H42A H 0.949092 0.722852 1.132607 0.085 Uiso 1 1 calc R U . . .
C43 C 0.92594(18) 0.71340(14) 1.0577(2) 0.0561(13) Uani 1 1 d . . . . .
H43A H 0.949802 0.701956 1.065595 0.067 Uiso 1 1 calc R U . . .
C44 C 0.89088(16) 0.71804(11) 1.00645(19) 0.0454(10) Uani 1 1 d . . . . .
C45 C 0.88767(16) 0.70747(11) 0.96139(18) 0.0423(10) Uani 1 1 d . . . . .
C46 C 0.91546(15) 0.69240(11) 0.95523(19) 0.0416(9) Uani 1 1 d . . . . .
H46A H 0.943567 0.685835 0.981693 0.050 Uiso 1 1 calc R U . . .
C47 C 0.89288(15) 0.68921(11) 0.90209(18) 0.0414(10) Uani 1 1 d . . . . .
C48 C 0.90491(15) 0.67460(10) 0.87180(18) 0.0385(9) Uani 1 1 d . . . . .
C49 C 0.94451(16) 0.68038(11) 0.8866(2) 0.0454(10) Uani 1 1 d . . . . .
H49A H 0.963906 0.694578 0.915616 0.054 Uiso 1 1 calc R U . . .
C50 C 0.95500(16) 0.66492(12) 0.8578(2) 0.0465(11) Uani 1 1 d . . . . .
H50A H 0.981568 0.668831 0.866467 0.056 Uiso 1 1 calc R U . . .
C51 C 0.92659(15) 0.64392(11) 0.81684(19) 0.0409(9) Uani 1 1 d . . . . .
H51A H 0.934413 0.633402 0.797821 0.049 Uiso 1 1 calc R U . . .
C52 C 0.87765(15) 0.65283(10) 0.82903(17) 0.0380(9) Uani 1 1 d . . . . .
H52A H 0.850574 0.648914 0.818846 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8714(2) 0.79864(15) 0.9540(3) 0.0669(18) Uani 1 1 d . . . . .
H53A H 0.886570 0.788692 0.987665 0.080 Uiso 1 1 calc R U . . .
C54 C 0.8870(2) 0.82839(16) 0.9476(3) 0.0730(18) Uani 1 1 d . . . . .
H54A H 0.912394 0.838367 0.976230 0.088 Uiso 1 1 calc R U . . .
C55 C 0.8643(3) 0.8432(2) 0.8979(3) 0.085(2) Uani 1 1 d . . . . .
H55A H 0.874261 0.863266 0.892228 0.101 Uiso 1 1 calc R U . . .
C56 C 0.8279(3) 0.8286(2) 0.8581(3) 0.087(3) Uani 1 1 d . . . . .
H56A H 0.811717 0.838753 0.824525 0.104 Uiso 1 1 calc R U . . .
C57 C 0.8142(2) 0.79854(17) 0.8666(3) 0.0709(19) Uani 1 1 d . . . . .
C58 C 0.7771(2) 0.77980(17) 0.8264(3) 0.0686(19) Uani 1 1 d . . . . .
C59 C 0.7452(2) 0.7856(2) 0.7740(3) 0.079(2) Uani 1 1 d . . . . .
H59A H 0.741821 0.804938 0.753816 0.095 Uiso 1 1 calc R U . . .
C60 C 0.7197(2) 0.7573(2) 0.7575(2) 0.074(2) Uani 1 1 d . . . . .
C61 C 0.6816(2) 0.74825(19) 0.7052(2) 0.075(2) Uani 1 1 d . . . . .
C62 C 0.6524(2) 0.7742(2) 0.6733(2) 0.0847(18) Uani 1 1 d . U . . .
H62A H 0.656444 0.797271 0.685351 0.102 Uiso 1 1 calc R U . . .
C63 C 0.6176(2) 0.7650(2) 0.6235(3) 0.0886(19) Uani 1 1 d . U . . .
H63A H 0.596827 0.781695 0.601427 0.106 Uiso 1 1 calc R U . . .
C64 C 0.6134(2) 0.7323(2) 0.6065(3) 0.0862(18) Uani 1 1 d . U . . .
H64A H 0.589458 0.726804 0.572228 0.103 Uiso 1 1 calc R U . . .
C65 C 0.6744(2) 0.71538(19) 0.6846(2) 0.075(2) Uani 1 1 d . . . . .
H65A H 0.693911 0.697814 0.706221 0.090 Uiso 1 1 calc R U . . .
C66 C 0.7708(2) 0.79851(16) 0.9324(2) 0.0690(18) Uani 1 1 d . . . . .
H66A H 0.789212 0.813383 0.932379 0.083 Uiso 1 1 calc R U . . .
C67 C 0.7425(2) 0.81278(17) 0.9384(3) 0.078(2) Uani 1 1 d . . . . .
H67A H 0.741760 0.836940 0.942358 0.094 Uiso 1 1 calc R U . . .
C68 C 0.7157(2) 0.79131(18) 0.9384(3) 0.079(2) Uani 1 1 d . . . . .
H68A H 0.696390 0.800596 0.942604 0.095 Uiso 1 1 calc R U . . .
C69 C 0.7169(2) 0.75624(17) 0.9324(2) 0.073(2) Uani 1 1 d . . . . .
H69A H 0.698406 0.741048 0.931818 0.087 Uiso 1 1 calc R U . . .
C70 C 0.7464(2) 0.74379(16) 0.9272(2) 0.0650(17) Uani 1 1 d . . . . .
C71 C 0.75192(19) 0.70751(15) 0.9229(2) 0.0576(15) Uani 1 1 d . . . . .
C72 C 0.73484(19) 0.67738(16) 0.9260(2) 0.0621(16) Uani 1 1 d . . . . .
H72A H 0.714517 0.675350 0.931271 0.075 Uiso 1 1 calc R U . . .
C73 C 0.75447(17) 0.65101(15) 0.91965(18) 0.0524(13) Uani 1 1 d . . . . .
C74 C 0.74933(17) 0.61384(15) 0.91906(19) 0.0536(13) Uani 1 1 d . . . . .
C75 C 0.7474(2) 0.59796(17) 0.9554(2) 0.0702(17) Uani 1 1 d . . . . .
H75A H 0.750417 0.611093 0.982067 0.084 Uiso 1 1 calc R U . . .
C76 C 0.7411(3) 0.56287(18) 0.9525(3) 0.080(2) Uani 1 1 d . . . . .
H76A H 0.739762 0.551538 0.977238 0.096 Uiso 1 1 calc R U . . .
C77 C 0.7367(2) 0.54443(17) 0.9133(2) 0.0647(15) Uani 1 1 d . . . . .
H77A H 0.733015 0.520188 0.912052 0.078 Uiso 1 1 calc R U . . .
C78 C 0.74387(15) 0.59311(16) 0.88034(18) 0.0517(12) Uani 1 1 d . . . . .
H78A H 0.744917 0.603743 0.855006 0.062 Uiso 1 1 calc R U . . .
Fe3 Fe 0.61256(4) 0.49950(7) 0.74173(5) 0.0357(4) Uani 0.522(4) 1 d . U P A 1
N25 N 0.6041(3) 0.4508(2) 0.7170(3) 0.0420(16) Uani 0.522(4) 1 d . U P A 1
N26 N 0.6705(2) 0.4863(3) 0.7753(4) 0.0302(17) Uani 0.522(4) 1 d . U P A 1
N27 N 0.7090(4) 0.5002(2) 0.8080(4) 0.0296(19) Uani 0.522(4) 1 d . U P A 1
H27E H 0.713955 0.521909 0.817792 0.036 Uiso 0.522(4) 1 calc R U P A 1
N28 N 0.8400(10) 0.5204(6) 0.8777(12) 0.029(3) Uani 0.522(4) 1 d . U P A 1
N29 N 0.6205(3) 0.4879(3) 0.8073(4) 0.0401(19) Uani 0.522(4) 1 d . U P A 1
N30 N 0.6252(2) 0.5455(3) 0.7732(3) 0.0359(16) Uani 0.522(4) 1 d . U P A 1
N31 N 0.6289(3) 0.5774(3) 0.7630(4) 0.0362(19) Uani 0.522(4) 1 d . U P A 1
H31A H 0.628230 0.583038 0.736500 0.043 Uiso 0.522(4) 1 calc R U P A 1
N32 N 0.6730(3) 0.6847(3) 0.7868(4) 0.038(2) Uani 0.522(4) 1 d . U P A 1
N33 N 0.5509(2) 0.5081(2) 0.7004(3) 0.0416(15) Uani 0.522(4) 1 d . U P A 1
N34 N 0.5991(2) 0.5159(2) 0.6764(3) 0.0357(15) Uani 0.522(4) 1 d . U P A 1
N35 N 0.6192(3) 0.5201(2) 0.6559(3) 0.0338(17) Uani 0.522(4) 1 d . U P A 1
H35D H 0.646089 0.517108 0.672860 0.041 Uiso 0.522(4) 1 calc R U P A 1
N36 N 0.6502(3) 0.5617(2) 0.5599(4) 0.0323(18) Uani 0.522(4) 1 d . U P A 1
C79 C 0.5672(3) 0.4341(4) 0.6839(6) 0.065(3) Uani 0.522(4) 1 d . U P A 1
H79A H 0.541981 0.446007 0.669988 0.078 Uiso 0.522(4) 1 calc R U P A 1
C80 C 0.5655(4) 0.4005(4) 0.6700(7) 0.087(5) Uani 0.522(4) 1 d . U P A 1
H80A H 0.539111 0.389862 0.645905 0.104 Uiso 0.522(4) 1 calc R U P A 1
C81 C 0.6018(4) 0.3815(4) 0.6906(6) 0.079(4) Uani 0.522(4) 1 d . U P A 1
H81A H 0.600756 0.357930 0.682063 0.095 Uiso 0.522(4) 1 calc R U P A 1
C82 C 0.6387(3) 0.3986(3) 0.7235(5) 0.052(3) Uani 0.522(4) 1 d . U P A 1
H82A H 0.664256 0.387145 0.737691 0.063 Uiso 0.522(4) 1 calc R U P A 1
C83 C 0.6386(3) 0.4325(3) 0.7359(4) 0.0387(19) Uani 0.522(4) 1 d . U P A 1
C84 C 0.6766(3) 0.4529(3) 0.7708(4) 0.0318(19) Uani 0.522(4) 1 d . U P A 1
C85 C 0.7192(3) 0.4455(3) 0.8006(4) 0.0289(19) Uani 0.522(4) 1 d . U P A 1
H85A H 0.731798 0.423924 0.804243 0.035 Uiso 0.522(4) 1 calc R U P A 1
C86 C 0.7389(4) 0.4765(3) 0.8236(5) 0.027(2) Uani 0.522(4) 1 d . U P A 1
C87 C 0.7834(5) 0.4852(4) 0.8587(7) 0.023(3) Uani 0.522(4) 1 d . U P A 1
C88 C 0.8133(5) 0.4632(4) 0.9004(6) 0.030(3) Uani 0.522(4) 1 d . U P A 1
H88A H 0.804579 0.443356 0.908367 0.036 Uiso 0.522(4) 1 calc R U P A 1
C89 C 0.8548(6) 0.4710(6) 0.9291(8) 0.031(3) Uani 0.522(4) 1 d . U P A 1
H89A H 0.875267 0.456925 0.957573 0.037 Uiso 0.522(4) 1 calc R U P A 1
C90 C 0.8657(10) 0.4987(8) 0.9162(14) 0.034(4) Uani 0.522(4) 1 d . U P A 1
H90A H 0.894695 0.503363 0.936399 0.041 Uiso 0.522(4) 1 calc R U P A 1
C91 C 0.7985(7) 0.5133(5) 0.8499(9) 0.029(3) Uani 0.522(4) 1 d . U P A 1
H91A H 0.779045 0.528689 0.822857 0.034 Uiso 0.522(4) 1 calc R U P A 1
C92 C 0.6200(4) 0.4558(4) 0.8232(5) 0.053(2) Uani 0.522(4) 1 d . U P A 1
H92A H 0.615660 0.436565 0.802359 0.063 Uiso 0.522(4) 1 calc R U P A 1
C93 C 0.6258(5) 0.4502(4) 0.8698(5) 0.063(3) Uani 0.522(4) 1 d . U P A 1
H93A H 0.625581 0.427616 0.880788 0.075 Uiso 0.522(4) 1 calc R U P A 1
C94 C 0.6318(5) 0.4789(4) 0.8990(6) 0.058(3) Uani 0.522(4) 1 d . U P A 1
H94A H 0.635124 0.475884 0.930193 0.070 Uiso 0.522(4) 1 calc R U P A 1
C95 C 0.6331(4) 0.5117(4) 0.8837(5) 0.051(3) Uani 0.522(4) 1 d . U P A 1
H95A H 0.637764 0.531244 0.904095 0.061 Uiso 0.522(4) 1 calc R U P A 1
C96 C 0.6272(4) 0.5149(3) 0.8371(5) 0.043(2) Uani 0.522(4) 1 d . U P A 1
C97 C 0.6288(3) 0.5473(4) 0.8172(4) 0.039(2) Uani 0.522(4) 1 d . U P A 1
C98 C 0.6335(3) 0.5815(4) 0.8323(4) 0.041(2) Uani 0.522(4) 1 d . U P A 1
H98A H 0.636008 0.589977 0.861435 0.049 Uiso 0.522(4) 1 calc R U P A 1
C99 C 0.6337(3) 0.6009(3) 0.7974(4) 0.0370(19) Uani 0.522(4) 1 d . U P A 1
C100 C 0.6391(3) 0.6385(4) 0.7950(4) 0.0363(19) Uani 0.522(4) 1 d . U P A 1
C101 C 0.6173(4) 0.6614(4) 0.8027(5) 0.051(2) Uani 0.522(4) 1 d . U P A 1
H10B H 0.598653 0.653213 0.808649 0.062 Uiso 0.522(4) 1 calc R U P A 1
C102 C 0.6231(5) 0.6957(4) 0.8014(6) 0.057(3) Uani 0.522(4) 1 d . U P A 1
H10C H 0.608207 0.711886 0.806031 0.068 Uiso 0.522(4) 1 calc R U P A 1
C103 C 0.6514(4) 0.7072(3) 0.7933(4) 0.049(2) Uani 0.522(4) 1 d . U P A 1
H10D H 0.655342 0.731187 0.792463 0.059 Uiso 0.522(4) 1 calc R U P A 1
C104 C 0.6662(4) 0.6510(3) 0.7868(4) 0.037(2) Uani 0.522(4) 1 d . U P A 1
H10E H 0.680574 0.635070 0.780962 0.045 Uiso 0.522(4) 1 calc R U P A 1
C105 C 0.5272(3) 0.5007(3) 0.7150(4) 0.047(2) Uani 0.522(4) 1 d . U P A 1
H10F H 0.540199 0.491330 0.748664 0.057 Uiso 0.522(4) 1 calc R U P A 1
C106 C 0.4848(3) 0.5063(3) 0.6827(4) 0.052(2) Uani 0.522(4) 1 d . U P A 1
H10G H 0.469024 0.500562 0.694122 0.062 Uiso 0.522(4) 1 calc R U P A 1
C107 C 0.4653(3) 0.5202(3) 0.6338(4) 0.056(2) Uani 0.522(4) 1 d . U P A 1
H10H H 0.436193 0.524469 0.611224 0.067 Uiso 0.522(4) 1 calc R U P A 1
C108 C 0.4894(3) 0.5276(3) 0.6186(4) 0.046(2) Uani 0.522(4) 1 d . U P A 1
H10I H 0.477025 0.537330 0.585363 0.055 Uiso 0.522(4) 1 calc R U P A 1
C109 C 0.5314(3) 0.5208(3) 0.6519(4) 0.0388(17) Uani 0.522(4) 1 d . U P A 1
C110 C 0.5596(3) 0.5240(3) 0.6387(4) 0.038(2) Uani 0.522(4) 1 d . U P A 1
C111 C 0.5524(4) 0.5324(3) 0.5927(5) 0.036(2) Uani 0.522(4) 1 d . U P A 1
H11F H 0.526742 0.538438 0.560283 0.044 Uiso 0.522(4) 1 calc R U P A 1
C112 C 0.5914(3) 0.5298(3) 0.6050(4) 0.033(2) Uani 0.522(4) 1 d . U P A 1
C113 C 0.6043(3) 0.5348(3) 0.5726(4) 0.0322(18) Uani 0.522(4) 1 d . U P A 1
C114 C 0.5795(3) 0.5223(3) 0.5212(4) 0.041(2) Uani 0.522(4) 1 d . U P A 1
H11G H 0.554812 0.509639 0.507595 0.049 Uiso 0.522(4) 1 calc R U P A 1
C115 C 0.5916(4) 0.5288(3) 0.4912(4) 0.047(2) Uani 0.522(4) 1 d . U P A 1
H11H H 0.576099 0.519804 0.456872 0.057 Uiso 0.522(4) 1 calc R U P A 1
C116 C 0.6267(3) 0.5485(3) 0.5118(4) 0.039(2) Uani 0.522(4) 1 d . U P A 1
H11I H 0.634615 0.553055 0.490480 0.047 Uiso 0.522(4) 1 calc R U P A 1
C117 C 0.6388(3) 0.5543(3) 0.5893(4) 0.030(2) Uani 0.522(4) 1 d . U P A 1
H11J H 0.655371 0.563017 0.623860 0.036 Uiso 0.522(4) 1 calc R U P A 1
Fe13 Fe 0.61113(5) 0.51890(9) 0.73901(6) 0.0385(5) Uani 0.478(4) 1 d . U P A 2
N125 N 0.5971(3) 0.4712(3) 0.7107(3) 0.0425(18) Uani 0.478(4) 1 d . U P A 2
N126 N 0.6671(3) 0.5019(3) 0.7694(4) 0.0344(19) Uani 0.478(4) 1 d . U P A 2
N127 N 0.7068(4) 0.5129(3) 0.8025(5) 0.027(2) Uani 0.478(4) 1 d . U P A 2
H12E H 0.713923 0.534227 0.814028 0.033 Uiso 0.478(4) 1 calc R U P A 2
N128 N 0.8376(11) 0.5267(7) 0.8725(13) 0.028(3) Uani 0.478(4) 1 d . U P A 2
N129 N 0.6209(3) 0.5056(3) 0.8053(4) 0.043(2) Uani 0.478(4) 1 d . U P A 2
N130 N 0.6287(3) 0.5627(4) 0.7759(4) 0.036(2) Uani 0.478(4) 1 d . U P A 2
N131 N 0.6329(3) 0.5956(3) 0.7653(3) 0.0332(17) Uani 0.478(4) 1 d . U P A 2
H13B H 0.631189 0.601734 0.738169 0.040 Uiso 0.478(4) 1 calc R U P A 2
N132 N 0.6823(3) 0.7001(3) 0.7940(4) 0.037(2) Uani 0.478(4) 1 d . U P A 2
N133 N 0.5516(3) 0.5329(3) 0.7012(3) 0.0484(19) Uani 0.478(4) 1 d . U P A 2
N134 N 0.5969(3) 0.5343(3) 0.6723(3) 0.0393(18) Uani 0.478(4) 1 d . U P A 2
N135 N 0.6160(3) 0.5369(3) 0.6500(4) 0.038(2) Uani 0.478(4) 1 d . U P A 2
H13K H 0.642881 0.534141 0.666734 0.045 Uiso 0.478(4) 1 calc R U P A 2
N136 N 0.6461(4) 0.5758(3) 0.5522(5) 0.039(2) Uani 0.478(4) 1 d . U P A 2
C179 C 0.5592(4) 0.4576(4) 0.6766(4) 0.055(3) Uani 0.478(4) 1 d . U P A 2
H17E H 0.535274 0.471296 0.663457 0.066 Uiso 0.478(4) 1 calc R U P A 2
C180 C 0.5543(5) 0.4233(5) 0.6598(6) 0.067(3) Uani 0.478(4) 1 d . U P A 2
H18D H 0.526987 0.414034 0.636023 0.080 Uiso 0.478(4) 1 calc R U P A 2
C181 C 0.5875(6) 0.4032(4) 0.6766(6) 0.065(3) Uani 0.478(4) 1 d . U P A 2
H18E H 0.583480 0.380190 0.664345 0.078 Uiso 0.478(4) 1 calc R U P A 2
C182 C 0.6275(5) 0.4162(4) 0.7120(5) 0.052(2) Uani 0.478(4) 1 d . U P A 2
H18F H 0.651384 0.402452 0.725297 0.063 Uiso 0.478(4) 1 calc R U P A 2
C183 C 0.6311(4) 0.4506(4) 0.7272(5) 0.044(2) Uani 0.478(4) 1 d . U P A 2
C184 C 0.6707(4) 0.4680(4) 0.7626(5) 0.036(2) Uani 0.478(4) 1 d . U P A 2
C185 C 0.7125(4) 0.4581(3) 0.7911(5) 0.036(2) Uani 0.478(4) 1 d . U P A 2
H18G H 0.723175 0.435911 0.792915 0.043 Uiso 0.478(4) 1 calc R U P A 2
C186 C 0.7342(5) 0.4875(3) 0.8158(6) 0.030(3) Uani 0.478(4) 1 d . U P A 2
C187 C 0.7802(7) 0.4933(5) 0.8501(8) 0.029(3) Uani 0.478(4) 1 d . U P A 2
C188 C 0.8058(5) 0.4702(5) 0.8902(7) 0.029(3) Uani 0.478(4) 1 d . U P A 2
H18H H 0.794546 0.450926 0.895553 0.035 Uiso 0.478(4) 1 calc R U P A 2
C189 C 0.8480(7) 0.4760(7) 0.9219(10) 0.038(4) Uani 0.478(4) 1 d . U P A 2
H18I H 0.866465 0.461010 0.950289 0.046 Uiso 0.478(4) 1 calc R U P A 2
C190 C 0.8640(10) 0.5047(8) 0.9122(15) 0.029(4) Uani 0.478(4) 1 d . U P A 2
H19B H 0.893205 0.508399 0.933441 0.035 Uiso 0.478(4) 1 calc R U P A 2
C191 C 0.7970(7) 0.5210(6) 0.8427(8) 0.024(3) Uani 0.478(4) 1 d . U P A 2
H19C H 0.778801 0.536538 0.815097 0.029 Uiso 0.478(4) 1 calc R U P A 2
C192 C 0.6190(5) 0.4735(5) 0.8193(6) 0.053(3) Uani 0.478(4) 1 d . U P A 2
H19D H 0.609874 0.455200 0.795118 0.063 Uiso 0.478(4) 1 calc R U P A 2
C193 C 0.6304(5) 0.4662(4) 0.8694(6) 0.057(3) Uani 0.478(4) 1 d . U P A 2
H19E H 0.631909 0.443076 0.880029 0.068 Uiso 0.478(4) 1 calc R U P A 2
C194 C 0.6393(5) 0.4934(4) 0.9021(6) 0.048(3) Uani 0.478(4) 1 d . U P A 2
H19F H 0.644187 0.489505 0.934205 0.057 Uiso 0.478(4) 1 calc R U P A 2
C195 C 0.6408(4) 0.5267(4) 0.8873(5) 0.043(2) Uani 0.478(4) 1 d . U P A 2
H19G H 0.647758 0.545820 0.909458 0.051 Uiso 0.478(4) 1 calc R U P A 2
C196 C 0.6318(4) 0.5308(4) 0.8389(5) 0.038(2) Uani 0.478(4) 1 d . U P A 2
C197 C 0.6337(3) 0.5641(4) 0.8196(4) 0.035(2) Uani 0.478(4) 1 d . U P A 2
C198 C 0.6412(3) 0.5978(3) 0.8389(4) 0.036(2) Uani 0.478(4) 1 d . U P A 2
H19H H 0.645903 0.605419 0.869747 0.044 Uiso 0.478(4) 1 calc R U P A 2
C199 C 0.6402(3) 0.6178(4) 0.8027(4) 0.0328(19) Uani 0.478(4) 1 d . U P A 2
C200 C 0.6467(3) 0.6549(3) 0.8023(4) 0.036(2) Uani 0.478(4) 1 d . U P A 2
C201 C 0.6285(4) 0.6786(5) 0.8139(5) 0.043(2) Uani 0.478(4) 1 d . U P A 2
H20E H 0.610529 0.671271 0.821335 0.051 Uiso 0.478(4) 1 calc R U P A 2
C202 C 0.6365(4) 0.7128(4) 0.8146(5) 0.050(2) Uani 0.478(4) 1 d . U P A 2
H20F H 0.623578 0.729549 0.821567 0.060 Uiso 0.478(4) 1 calc R U P A 2
C203 C 0.6640(4) 0.7231(3) 0.8049(5) 0.042(2) Uani 0.478(4) 1 d . U P A 2
H20G H 0.669861 0.746927 0.805948 0.051 Uiso 0.478(4) 1 calc R U P A 2
C204 C 0.6735(3) 0.6662(4) 0.7924(4) 0.030(2) Uani 0.478(4) 1 d . U P A 2
H20H H 0.685844 0.649812 0.784199 0.037 Uiso 0.478(4) 1 calc R U P A 2
C205 C 0.5308(3) 0.5341(3) 0.7210(5) 0.056(3) Uani 0.478(4) 1 d . U P A 2
H20I H 0.545340 0.528454 0.756661 0.067 Uiso 0.478(4) 1 calc R U P A 2
C206 C 0.4898(4) 0.5431(4) 0.6918(5) 0.071(3) Uani 0.478(4) 1 d . U P A 2
H20J H 0.476287 0.543791 0.707161 0.085 Uiso 0.478(4) 1 calc R U P A 2
C207 C 0.4681(4) 0.5512(5) 0.6402(6) 0.079(4) Uani 0.478(4) 1 d . U P A 2
H20K H 0.439442 0.557013 0.619573 0.095 Uiso 0.478(4) 1 calc R U P A 2
C208 C 0.4888(4) 0.5508(5) 0.6173(5) 0.066(3) Uani 0.478(4) 1 d . U P A 2
H20L H 0.474679 0.556411 0.581709 0.080 Uiso 0.478(4) 1 calc R U P A 2
C209 C 0.5306(3) 0.5419(4) 0.6503(4) 0.051(2) Uani 0.478(4) 1 d . U P A 2
C210 C 0.5565(3) 0.5413(4) 0.6341(4) 0.044(2) Uani 0.478(4) 1 d . U P A 2
C211 C 0.5492(5) 0.5469(4) 0.5867(5) 0.044(3) Uani 0.478(4) 1 d . U P A 2
H21D H 0.523224 0.551512 0.553836 0.052 Uiso 0.478(4) 1 calc R U P A 2
C212 C 0.5873(4) 0.5444(3) 0.5975(5) 0.038(3) Uani 0.478(4) 1 d . U P A 2
C213 C 0.5996(4) 0.5494(3) 0.5646(4) 0.034(2) Uani 0.478(4) 1 d . U P A 2
C214 C 0.5737(4) 0.5389(3) 0.5126(5) 0.047(3) Uani 0.478(4) 1 d . U P A 2
H21E H 0.548376 0.527030 0.498323 0.056 Uiso 0.478(4) 1 calc R U P A 2
C215 C 0.5859(5) 0.5461(4) 0.4824(5) 0.055(3) Uani 0.478(4) 1 d . U P A 2
H21F H 0.569796 0.537985 0.447529 0.066 Uiso 0.478(4) 1 calc R U P A 2
C216 C 0.6207(4) 0.5649(3) 0.5025(5) 0.049(3) Uani 0.478(4) 1 d . U P A 2
H21G H 0.627641 0.570703 0.480394 0.059 Uiso 0.478(4) 1 calc R U P A 2
C217 C 0.6351(4) 0.5678(3) 0.5819(5) 0.035(3) Uani 0.478(4) 1 d . U P A 2
H21H H 0.652719 0.575324 0.617154 0.042 Uiso 0.478(4) 1 calc R U P A 2
Fe4 Fe 0.64329(4) 0.66994(5) 0.49721(5) 0.0302(4) Uani 0.514(3) 1 d . U P B 1
N37 N 0.6047(2) 0.6399(2) 0.4340(3) 0.0334(14) Uani 0.514(3) 1 d . U P B 1
N38 N 0.6125(2) 0.6468(2) 0.5173(3) 0.0310(13) Uani 0.514(3) 1 d . U P B 1
N39 N 0.6105(3) 0.6480(2) 0.5569(3) 0.0302(16) Uani 0.514(3) 1 d . U P B 1
H39E H 0.627834 0.659602 0.585919 0.036 Uiso 0.514(3) 1 calc R U P B 1
N40 N 0.5926(3) 0.6095(2) 0.6674(4) 0.038(2) Uani 0.514(3) 1 d . U P B 1
N41 N 0.6033(2) 0.7091(2) 0.4689(3) 0.0356(14) Uani 0.514(3) 1 d . U P B 1
N42 N 0.6745(2) 0.7007(2) 0.5573(3) 0.0304(13) Uani 0.514(3) 1 d . U P B 1
N43 N 0.7124(2) 0.7011(2) 0.6058(3) 0.0288(15) Uani 0.514(3) 1 d . U P B 1
H43B H 0.729727 0.683548 0.619859 0.035 Uiso 0.514(3) 1 calc R U P B 1
N44 N 0.8084(3) 0.7217(3) 0.7716(4) 0.034(2) Uani 0.514(3) 1 d . U P B 1
N45 N 0.6720(2) 0.68835(19) 0.4699(3) 0.0356(14) Uani 0.514(3) 1 d . U P B 1
N46 N 0.6877(2) 0.6349(2) 0.5258(3) 0.0298(15) Uani 0.514(3) 1 d . U P B 1
N47 N 0.6979(3) 0.6053(2) 0.5515(4) 0.0287(19) Uani 0.514(3) 1 d . U P B 1
H47A H 0.686943 0.597506 0.565891 0.034 Uiso 0.514(3) 1 calc R U P B 1
N48 N 0.7750(7) 0.5200(4) 0.6555(8) 0.031(3) Uani 0.514(3) 1 d . U P B 1
C118 C 0.6039(3) 0.6363(2) 0.3920(3) 0.0382(16) Uani 0.514(3) 1 d . U P B 1
H11K H 0.622734 0.649349 0.390411 0.046 Uiso 0.514(3) 1 calc R U P B 1
C119 C 0.5768(3) 0.6143(2) 0.3522(4) 0.0402(18) Uani 0.514(3) 1 d . U P B 1
H11L H 0.577041 0.612664 0.323411 0.048 Uiso 0.514(3) 1 calc R U P B 1
C120 C 0.5494(3) 0.5947(3) 0.3529(4) 0.0461(19) Uani 0.514(3) 1 d . U P B 1
H12F H 0.530783 0.579287 0.325322 0.055 Uiso 0.514(3) 1 calc R U P B 1
C121 C 0.5500(3) 0.5983(2) 0.3955(3) 0.0414(18) Uani 0.514(3) 1 d . U P B 1
H12G H 0.531256 0.585407 0.397492 0.050 Uiso 0.514(3) 1 calc R U P B 1
C122 C 0.5782(2) 0.6207(2) 0.4351(3) 0.0344(15) Uani 0.514(3) 1 d . U P B 1
C123 C 0.5812(3) 0.6259(2) 0.4815(3) 0.0324(14) Uani 0.514(3) 1 d . U P B 1
C124 C 0.5591(3) 0.6138(3) 0.4973(3) 0.0384(17) Uani 0.514(3) 1 d . U P B 1
H12H H 0.535833 0.598684 0.479240 0.046 Uiso 0.514(3) 1 calc R U P B 1
C125 C 0.5783(3) 0.6288(3) 0.5458(4) 0.0330(17) Uani 0.514(3) 1 d . U P B 1
C126 C 0.5689(3) 0.6236(3) 0.5820(4) 0.037(2) Uani 0.514(3) 1 d . U P B 1
C127 C 0.5275(3) 0.6230(3) 0.5638(5) 0.042(2) Uani 0.514(3) 1 d . U P B 1
H12I H 0.505152 0.627020 0.528024 0.051 Uiso 0.514(3) 1 calc R U P B 1
C128 C 0.5197(4) 0.6164(3) 0.5981(5) 0.047(3) Uani 0.514(3) 1 d . U P B 1
H12J H 0.491979 0.616670 0.586875 0.056 Uiso 0.514(3) 1 calc R U P B 1
C129 C 0.5528(4) 0.6094(3) 0.6495(5) 0.045(2) Uani 0.514(3) 1 d . U P B 1
H12K H 0.547236 0.604400 0.673122 0.054 Uiso 0.514(3) 1 calc R U P B 1
C130 C 0.6002(3) 0.6166(3) 0.6343(5) 0.036(2) Uani 0.514(3) 1 d . U P B 1
H13C H 0.628339 0.616905 0.647012 0.043 Uiso 0.514(3) 1 calc R U P B 1
C131 C 0.5656(3) 0.7112(3) 0.4222(3) 0.046(2) Uani 0.514(3) 1 d . U P B 1
H13E H 0.556199 0.692386 0.398734 0.055 Uiso 0.514(3) 1 calc R U P B 1
C132 C 0.5397(3) 0.7396(3) 0.4066(4) 0.057(3) Uani 0.514(3) 1 d . U P B 1
H13F H 0.513354 0.740268 0.372977 0.069 Uiso 0.514(3) 1 calc R U P B 1
C133 C 0.5529(4) 0.7673(3) 0.4413(5) 0.055(3) Uani 0.514(3) 1 d . U P B 1
H13G H 0.535499 0.786780 0.431976 0.066 Uiso 0.514(3) 1 calc R U P B 1
C134 C 0.5917(3) 0.7655(3) 0.4891(4) 0.0442(19) Uani 0.514(3) 1 d . U P B 1
H13H H 0.601537 0.783949 0.513176 0.053 Uiso 0.514(3) 1 calc R U P B 1
C135 C 0.6163(3) 0.7369(3) 0.5017(4) 0.0358(17) Uani 0.514(3) 1 d . U P B 1
C136 C 0.6578(3) 0.7320(3) 0.5512(4) 0.0352(17) Uani 0.514(3) 1 d . U P B 1
C137 C 0.6854(4) 0.7532(3) 0.5953(5) 0.0364(19) Uani 0.514(3) 1 d . U P B 1
H13I H 0.681101 0.776340 0.600256 0.044 Uiso 0.514(3) 1 calc R U P B 1
C138 C 0.7200(3) 0.7326(3) 0.6297(4) 0.0309(17) Uani 0.514(3) 1 d . U P B 1
C139 C 0.7573(3) 0.7393(3) 0.6812(4) 0.0337(19) Uani 0.514(3) 1 d . U P B 1
C140 C 0.7772(4) 0.7706(4) 0.6939(4) 0.043(2) Uani 0.514(3) 1 d . U P B 1
H14E H 0.766129 0.787980 0.667911 0.051 Uiso 0.514(3) 1 calc R U P B 1
C141 C 0.8133(4) 0.7774(3) 0.7441(5) 0.046(2) Uani 0.514(3) 1 d . U P B 1
H14F H 0.827730 0.798596 0.752640 0.055 Uiso 0.514(3) 1 calc R U P B 1
C142 C 0.8274(4) 0.7514(4) 0.7815(5) 0.040(2) Uani 0.514(3) 1 d . U P B 1
H14G H 0.852057 0.755550 0.815887 0.048 Uiso 0.514(3) 1 calc R U P B 1
C143 C 0.7743(3) 0.7155(3) 0.7219(4) 0.0304(19) Uani 0.514(3) 1 d . U P B 1
H14H H 0.761068 0.693677 0.714224 0.036 Uiso 0.514(3) 1 calc R U P B 1
C144 C 0.6623(3) 0.7165(2) 0.4414(4) 0.0455(19) Uani 0.514(3) 1 d . U P B 1
H14I H 0.640821 0.731138 0.434746 0.055 Uiso 0.514(3) 1 calc R U P B 1
C145 C 0.6826(4) 0.7253(3) 0.4211(4) 0.057(2) Uani 0.514(3) 1 d . U P B 1
H14J H 0.674158 0.745168 0.399755 0.068 Uiso 0.514(3) 1 calc R U P B 1
C146 C 0.7146(4) 0.7056(3) 0.4317(4) 0.055(2) Uani 0.514(3) 1 d . U P B 1
H14K H 0.729186 0.711848 0.418911 0.066 Uiso 0.514(3) 1 calc R U P B 1
C147 C 0.7253(3) 0.6763(3) 0.4615(4) 0.046(2) Uani 0.514(3) 1 d . U P B 1
H14L H 0.747499 0.662038 0.469554 0.055 Uiso 0.514(3) 1 calc R U P B 1
C148 C 0.7031(3) 0.6678(2) 0.4796(3) 0.0345(15) Uani 0.514(3) 1 d . U P B 1
C149 C 0.7102(3) 0.6369(3) 0.5094(3) 0.0322(17) Uani 0.514(3) 1 d . U P B 1
C150 C 0.7363(3) 0.6083(3) 0.5250(4) 0.0302(19) Uani 0.514(3) 1 d . U P B 1
H15F H 0.755305 0.603609 0.518249 0.036 Uiso 0.514(3) 1 calc R U P B 1
C151 C 0.7280(4) 0.5886(3) 0.5526(5) 0.028(2) Uani 0.514(3) 1 d . U P B 1
C152 C 0.7444(5) 0.5550(3) 0.5779(6) 0.029(3) Uani 0.514(3) 1 d . U P B 1
C153 C 0.7545(7) 0.5299(4) 0.5568(8) 0.038(3) Uani 0.514(3) 1 d . U P B 1
H15G H 0.750024 0.533644 0.524939 0.045 Uiso 0.514(3) 1 calc R U P B 1
C154 C 0.7711(6) 0.4995(3) 0.5838(7) 0.039(3) Uani 0.514(3) 1 d . U P B 1
H15H H 0.774491 0.480606 0.568236 0.047 Uiso 0.514(3) 1 calc R U P B 1
C155 C 0.7830(8) 0.4961(4) 0.6334(8) 0.035(3) Uani 0.514(3) 1 d . U P B 1
H15I H 0.797588 0.475937 0.652734 0.042 Uiso 0.514(3) 1 calc R U P B 1
C156 C 0.7563(8) 0.5489(4) 0.6283(8) 0.028(3) Uani 0.514(3) 1 d . U P B 1
H15J H 0.750822 0.566396 0.643659 0.034 Uiso 0.514(3) 1 calc R U P B 1
Fe14 Fe 0.65673(5) 0.68777(5) 0.50944(5) 0.0311(4) Uani 0.486(3) 1 d . U P B 2
N137 N 0.6187(3) 0.6629(2) 0.4429(3) 0.0403(16) Uani 0.486(3) 1 d . U P B 2
N138 N 0.6216(2) 0.6642(2) 0.5225(3) 0.0318(14) Uani 0.486(3) 1 d . U P B 2
N139 N 0.6179(3) 0.6635(2) 0.5611(3) 0.0316(18) Uani 0.486(3) 1 d . U P B 2
H13J H 0.635467 0.673359 0.591714 0.038 Uiso 0.486(3) 1 calc R U P B 2
N140 N 0.5963(4) 0.6248(3) 0.6673(5) 0.041(2) Uani 0.486(3) 1 d . U P B 2
N141 N 0.6183(2) 0.7283(3) 0.4818(3) 0.0336(15) Uani 0.486(3) 1 d . U P B 2
N142 N 0.6871(2) 0.7162(2) 0.5715(3) 0.0294(14) Uani 0.486(3) 1 d . U P B 2
N143 N 0.7246(3) 0.7158(3) 0.6198(3) 0.0276(15) Uani 0.486(3) 1 d . U P B 2
H14N H 0.741183 0.697735 0.633398 0.033 Uiso 0.486(3) 1 calc R U P B 2
N144 N 0.8204(4) 0.7324(3) 0.7861(4) 0.032(2) Uani 0.486(3) 1 d . U P B 2
N145 N 0.6921(2) 0.70641(19) 0.4918(3) 0.0352(14) Uani 0.486(3) 1 d . U P B 2
N146 N 0.6964(3) 0.6499(2) 0.5342(3) 0.0321(16) Uani 0.486(3) 1 d . U P B 2
N147 N 0.7035(4) 0.6184(2) 0.5561(5) 0.030(2) Uani 0.486(3) 1 d . U P B 2
H14P H 0.691065 0.610379 0.568450 0.036 Uiso 0.486(3) 1 calc R U P B 2
N148 N 0.7715(8) 0.5289(4) 0.6520(8) 0.033(3) Uani 0.486(3) 1 d . U P B 2
C218 C 0.6209(4) 0.6632(3) 0.4024(4) 0.055(2) Uani 0.486(3) 1 d . U P B 2
H21I H 0.643585 0.674358 0.406925 0.066 Uiso 0.486(3) 1 calc R U P B 2
C219 C 0.5906(5) 0.6474(3) 0.3553(5) 0.077(4) Uani 0.486(3) 1 d . U P B 2
H21J H 0.592028 0.648538 0.327462 0.093 Uiso 0.486(3) 1 calc R U P B 2
C220 C 0.5590(7) 0.6305(5) 0.3492(6) 0.097(5) Uani 0.486(3) 1 d . U P B 2
H22A H 0.538064 0.619655 0.317033 0.117 Uiso 0.486(3) 1 calc R U P B 2
C221 C 0.5572(5) 0.6291(4) 0.3903(5) 0.083(4) Uani 0.486(3) 1 d . U P B 2
H22B H 0.535113 0.617107 0.386389 0.099 Uiso 0.486(3) 1 calc R U P B 2
C222 C 0.5873(5) 0.6451(4) 0.4365(4) 0.056(3) Uani 0.486(3) 1 d . U P B 2
C223 C 0.5886(4) 0.6467(3) 0.4821(4) 0.047(2) Uani 0.486(3) 1 d . U P B 2
C224 C 0.5643(3) 0.6349(3) 0.4951(4) 0.052(2) Uani 0.486(3) 1 d . U P B 2
H22C H 0.539217 0.622043 0.473447 0.062 Uiso 0.486(3) 1 calc R U P B 2
C225 C 0.5836(4) 0.6455(3) 0.5463(4) 0.042(2) Uani 0.486(3) 1 d . U P B 2
C226 C 0.5736(4) 0.6394(3) 0.5820(5) 0.042(2) Uani 0.486(3) 1 d . U P B 2
C227 C 0.5322(4) 0.6393(4) 0.5628(5) 0.047(3) Uani 0.486(3) 1 d . U P B 2
H22D H 0.510251 0.643715 0.527018 0.057 Uiso 0.486(3) 1 calc R U P B 2
C228 C 0.5239(4) 0.6327(4) 0.5960(6) 0.055(3) Uani 0.486(3) 1 d . U P B 2
H22E H 0.495900 0.633078 0.583828 0.067 Uiso 0.486(3) 1 calc R U P B 2
C229 C 0.5566(4) 0.6254(4) 0.6487(6) 0.052(3) Uani 0.486(3) 1 d . U P B 2
H22F H 0.550244 0.620707 0.671633 0.062 Uiso 0.486(3) 1 calc R U P B 2
C230 C 0.6046(4) 0.6317(3) 0.6346(5) 0.037(2) Uani 0.486(3) 1 d . U P B 2
H23F H 0.632810 0.631255 0.647546 0.045 Uiso 0.486(3) 1 calc R U P B 2
C231 C 0.5824(3) 0.7322(3) 0.4350(3) 0.0419(19) Uani 0.486(3) 1 d . U P B 2
H23G H 0.573169 0.714489 0.409930 0.050 Uiso 0.486(3) 1 calc R U P B 2
C232 C 0.5569(3) 0.7616(3) 0.4207(4) 0.046(2) Uani 0.486(3) 1 d . U P B 2
H23H H 0.530872 0.763325 0.386915 0.055 Uiso 0.486(3) 1 calc R U P B 2
C233 C 0.5703(3) 0.7876(3) 0.4561(4) 0.047(2) Uani 0.486(3) 1 d . U P B 2
H23I H 0.554265 0.807960 0.447120 0.057 Uiso 0.486(3) 1 calc R U P B 2
C234 C 0.6076(3) 0.7835(3) 0.5049(4) 0.0394(18) Uani 0.486(3) 1 d . U P B 2
H23J H 0.616973 0.800789 0.530564 0.047 Uiso 0.486(3) 1 calc R U P B 2
C235 C 0.6317(3) 0.7545(3) 0.5172(4) 0.0348(16) Uani 0.486(3) 1 d . U P B 2
C236 C 0.6723(4) 0.7476(3) 0.5672(5) 0.0312(17) Uani 0.486(3) 1 d . U P B 2
C237 C 0.7001(3) 0.7681(3) 0.6111(4) 0.0325(17) Uani 0.486(3) 1 d . U P B 2
H23K H 0.696779 0.791412 0.616606 0.039 Uiso 0.486(3) 1 calc R U P B 2
C238 C 0.7335(3) 0.7464(3) 0.6447(4) 0.0310(18) Uani 0.486(3) 1 d . U P B 2
C239 C 0.7710(3) 0.7516(3) 0.6972(4) 0.0282(18) Uani 0.486(3) 1 d . U P B 2
C240 C 0.7915(4) 0.7838(3) 0.7121(5) 0.0354(19) Uani 0.486(3) 1 d . U P B 2
H24B H 0.781155 0.801796 0.687208 0.042 Uiso 0.486(3) 1 calc R U P B 2
C241 C 0.8264(3) 0.7892(3) 0.7628(4) 0.038(2) Uani 0.486(3) 1 d . U P B 2
H24C H 0.841048 0.810396 0.773209 0.046 Uiso 0.486(3) 1 calc R U P B 2
C242 C 0.8394(4) 0.7626(3) 0.7979(5) 0.036(2) Uani 0.486(3) 1 d . U P B 2
H24D H 0.863604 0.766241 0.832830 0.043 Uiso 0.486(3) 1 calc R U P B 2
C243 C 0.7871(4) 0.7270(3) 0.7366(5) 0.0294(19) Uani 0.486(3) 1 d . U P B 2
H24E H 0.773613 0.705275 0.727770 0.035 Uiso 0.486(3) 1 calc R U P B 2
C244 C 0.6896(3) 0.7380(3) 0.4735(4) 0.048(2) Uani 0.486(3) 1 d . U P B 2
H24F H 0.669853 0.753862 0.468920 0.058 Uiso 0.486(3) 1 calc R U P B 2
C245 C 0.7148(4) 0.7482(3) 0.4611(5) 0.056(2) Uani 0.486(3) 1 d . U P B 2
H24G H 0.712398 0.770814 0.448302 0.067 Uiso 0.486(3) 1 calc R U P B 2
C246 C 0.7432(4) 0.7259(3) 0.4672(4) 0.055(2) Uani 0.486(3) 1 d . U P B 2
H24H H 0.760251 0.732580 0.458040 0.065 Uiso 0.486(3) 1 calc R U P B 2
C247 C 0.7470(3) 0.6932(2) 0.4870(4) 0.0405(19) Uani 0.486(3) 1 d . U P B 2
H24I H 0.766957 0.677330 0.492303 0.049 Uiso 0.486(3) 1 calc R U P B 2
C248 C 0.7208(3) 0.6846(2) 0.4986(3) 0.0345(16) Uani 0.486(3) 1 d . U P B 2
C249 C 0.7216(3) 0.6517(3) 0.5208(4) 0.0320(17) Uani 0.486(3) 1 d . U P B 2
C250 C 0.7445(4) 0.6216(3) 0.5343(4) 0.031(2) Uani 0.486(3) 1 d . U P B 2
H25B H 0.764443 0.616373 0.529160 0.038 Uiso 0.486(3) 1 calc R U P B 2
C251 C 0.7321(5) 0.6009(3) 0.5565(6) 0.033(3) Uani 0.486(3) 1 d . U P B 2
C252 C 0.7478(5) 0.5663(3) 0.5798(6) 0.027(3) Uani 0.486(3) 1 d . U P B 2
C253 C 0.7556(8) 0.5412(4) 0.5578(8) 0.040(3) Uani 0.486(3) 1 d . U P B 2
H25C H 0.747622 0.544653 0.523936 0.048 Uiso 0.486(3) 1 calc R U P B 2
C254 C 0.7753(6) 0.5107(3) 0.5842(8) 0.039(3) Uani 0.486(3) 1 d . U P B 2
H25D H 0.785117 0.494534 0.572245 0.047 Uiso 0.486(3) 1 calc R U P B 2
C255 C 0.7795(9) 0.5054(5) 0.6293(10) 0.045(4) Uani 0.486(3) 1 d . U P B 2
H25E H 0.788853 0.483395 0.645343 0.054 Uiso 0.486(3) 1 calc R U P B 2
C256 C 0.7553(10) 0.5591(4) 0.6275(9) 0.032(3) Uani 0.486(3) 1 d . U P B 2
H25F H 0.748784 0.576101 0.642412 0.038 Uiso 0.486(3) 1 calc R U P B 2
Fe5 Fe 0.74451(2) 0.61183(2) 0.74158(2) 0.04312(17) Uani 1 1 d . . . . .
Cl1 Cl 0.70086(3) 0.57817(4) 0.74089(4) 0.0597(4) Uani 1 1 d . . . . .
Cl2 Cl 0.76561(4) 0.65375(3) 0.79828(4) 0.0505(3) Uani 1 1 d . . . . .
Cl3 Cl 0.79869(3) 0.58150(3) 0.76337(4) 0.0384(2) Uani 1 1 d . . . . .
Cl4 Cl 0.71271(4) 0.63379(4) 0.66317(4) 0.0586(4) Uani 1 1 d . . . . .
Fe6 Fe 1.000000 0.36142(3) 0.250000 0.0782(4) Uani 1 2 d DS T P . .
Cl5A Cl 0.9956(3) 0.32407(16) 0.1988(3) 0.082(2) Uani 0.506(14) 1 d D U P C 1
Cl5B Cl 0.9704(3) 0.33363(14) 0.1711(3) 0.076(2) Uani 0.494(14) 1 d D U P C 2
Cl6 Cl 1.05212(5) 0.39382(5) 0.27249(7) 0.0801(5) Uani 1 1 d . . . . .
F1 F 0.8506(2) 0.47063(16) 0.06953(19) 0.159(3) Uani 1 1 d D U . . .
F2 F 0.79193(18) 0.46465(17) -0.0131(2) 0.1287(17) Uani 1 1 d D U . . .
F3 F 0.85092(14) 0.43981(14) 0.01118(16) 0.1050(14) Uani 1 1 d D U . . .
F4 F 0.81784(15) 0.41965(13) 0.04157(17) 0.1066(14) Uani 1 1 d D U . . .
B1 B 0.8279(3) 0.4487(2) 0.0273(3) 0.0964(19) Uani 1 1 d D U . . .
F5 F 0.5440(2) 0.5892(3) -0.0004(3) 0.079(3) Uani 0.417(7) 1 d D U P D 1
F6 F 0.5227(4) 0.5562(4) 0.0351(5) 0.147(5) Uani 0.417(7) 1 d D U P D 1
F7 F 0.5359(3) 0.6122(3) 0.0545(4) 0.113(3) Uani 0.417(7) 1 d D U P D 1
F8 F 0.5877(2) 0.5773(2) 0.0861(3) 0.063(2) Uani 0.417(7) 1 d D U P D 1
B2 B 0.5472(4) 0.5828(4) 0.0429(5) 0.077(3) Uani 0.417(7) 1 d D U P D 1
F55 F 0.5428(2) 0.5561(2) 0.0046(3) 0.113(3) Uani 0.583(7) 1 d D U P D 2
F56 F 0.5102(2) 0.5657(3) 0.0393(4) 0.127(3) Uani 0.583(7) 1 d D U P D 2
F57 F 0.5575(3) 0.60210(19) 0.0558(3) 0.114(3) Uani 0.583(7) 1 d D U P D 2
F58 F 0.57822(17) 0.5495(2) 0.0913(3) 0.104(3) Uani 0.583(7) 1 d D U P D 2
B12 B 0.5480(3) 0.5679(3) 0.0480(4) 0.085(3) Uani 0.583(7) 1 d D U P D 2
F9 F 0.8293(3) 0.64866(17) 0.0461(2) 0.178(3) Uani 1 1 d D U . . .
F10 F 0.8523(3) 0.64019(18) 0.1275(2) 0.169(3) Uani 1 1 d D U . . .
F11 F 0.8793(3) 0.61133(19) 0.0957(3) 0.185(3) Uani 1 1 d D U . . .
F12 F 0.8175(3) 0.5988(3) 0.0733(3) 0.242(4) Uani 1 1 d D U . . .
B3 B 0.8454(4) 0.6265(3) 0.0856(4) 0.128(2) Uani 1 1 d D U . . .
F13 F 0.9651(2) 0.7802(3) 0.2165(3) 0.203(4) Uani 1 1 d D U . . .
F14 F 0.9937(3) 0.7402(3) 0.2792(3) 0.235(4) Uani 1 1 d D U . . .
B4 B 1.000000 0.7608(5) 0.250000 0.168(5) Uani 1 2 d DS TU P . .
F15 F 0.73029(14) 0.63532(12) 0.26656(18) 0.1031(13) Uani 1 1 d D U . . .
F16 F 0.78613(14) 0.60747(11) 0.33519(17) 0.0933(13) Uani 1 1 d D U . . .
F17 F 0.79154(17) 0.63593(11) 0.2794(2) 0.1025(14) Uani 1 1 d D U . . .
F18 F 0.78440(14) 0.66633(11) 0.33257(16) 0.0905(11) Uani 1 1 d D U . . .
B5 B 0.7736(2) 0.63624(19) 0.3040(3) 0.0856(15) Uani 1 1 d D U . . .
F19 F 0.8900(4) 0.8529(4) 0.1029(4) 0.160(4) Uani 0.5 1 d D U P . .
F20 F 0.8585(3) 0.8358(2) 0.0227(3) 0.105(3) Uani 0.5 1 d D U P . .
F21 F 0.8260(4) 0.8674(2) 0.0439(4) 0.126(3) Uani 0.5 1 d D U P . .
F22 F 0.8419(2) 0.81347(18) 0.0698(3) 0.084(2) Uani 0.5 1 d D U P . .
B6 B 0.8543(4) 0.8409(3) 0.0607(4) 0.080(2) Uani 0.5 1 d D U P . .
F23 F 0.98414(15) 0.64263(11) 0.47764(17) 0.1005(14) Uani 1 1 d D U . . .
F24 F 0.96837(15) 0.69501(10) 0.48762(17) 0.0935(12) Uani 1 1 d D U . . .
F25 F 0.96067(12) 0.64926(13) 0.52377(18) 0.1021(15) Uani 1 1 d D U . . .
F26 F 0.91720(13) 0.65821(16) 0.4359(2) 0.140(2) Uani 1 1 d D U . . .
B7 B 0.9571(2) 0.66090(18) 0.4811(3) 0.0731(14) Uani 1 1 d D U . . .
F27 F 0.47597(16) 0.56710(14) 0.2319(2) 0.0492(12) Uani 0.5 1 d D U P E -1
F28 F 0.5250(2) 0.5917(2) 0.2299(2) 0.0747(18) Uani 0.5 1 d D U P E -1
F29 F 0.5291(3) 0.5357(2) 0.2474(4) 0.118(3) Uani 0.5 1 d D U P E -1
F30 F 0.47818(18) 0.55545(16) 0.1654(2) 0.0573(13) Uani 0.5 1 d D U P E -1
B8 B 0.5014(3) 0.5621(2) 0.2179(5) 0.0474(16) Uani 0.5 1 d D U P E -1
O1S O 0.92205(18) 0.52540(16) 0.0273(2) 0.0972(16) Uani 1 1 d . U . . .
C1S C 0.9029(3) 0.5309(2) 0.0419(4) 0.0937(19) Uani 1 1 d . U . . .
C2S C 0.9201(5) 0.5324(5) 0.0941(5) 0.196(6) Uani 1 1 d . U . . .
H2SA H 0.898215 0.537427 0.097105 0.294 Uiso 1 1 calc R U . . .
H2SB H 0.933168 0.510297 0.110716 0.294 Uiso 1 1 calc R U . . .
H2SC H 0.941229 0.550692 0.111294 0.294 Uiso 1 1 calc R U . . .
C3S C 0.8530(3) 0.54226(18) -0.0002(4) 0.0930(19) Uani 1 1 d . U . . .
H3SA H 0.841707 0.545924 0.018578 0.139 Uiso 1 1 calc R U . . .
H3SB H 0.850664 0.563603 -0.017819 0.139 Uiso 1 1 calc R U . . .
H3SC H 0.837330 0.523928 -0.025972 0.139 Uiso 1 1 calc R U . . .
O2S O 0.3663(3) 0.54067(18) 0.5267(2) 0.125(2) Uani 1 1 d . U . . .
C4S C 0.3551(4) 0.5520(4) 0.4875(4) 0.138(3) Uani 1 1 d . U . . .
C5S C 0.3253(5) 0.5263(5) 0.4405(5) 0.211(6) Uani 1 1 d . U . . .
H5SA H 0.316466 0.536989 0.407963 0.317 Uiso 1 1 calc R U . . .
H5SB H 0.340249 0.504893 0.446306 0.317 Uiso 1 1 calc R U . . .
H5SC H 0.300743 0.521318 0.438350 0.317 Uiso 1 1 calc R U . . .
C6S C 0.3737(5) 0.5802(4) 0.4812(7) 0.202(6) Uani 1 1 d . U . . .
H6SA H 0.358390 0.584865 0.444047 0.303 Uiso 1 1 calc R U . . .
H6SB H 0.372975 0.600621 0.498226 0.303 Uiso 1 1 calc R U . . .
H6SC H 0.402744 0.574573 0.497075 0.303 Uiso 1 1 calc R U . . .
O3S O 0.6594(3) 0.6174(3) 0.3564(5) 0.177(4) Uani 1 1 d . U . . .
C7S C 0.6929(4) 0.6170(4) 0.3686(5) 0.133(3) Uani 1 1 d . U . . .
C8S C 0.7235(4) 0.5897(4) 0.4037(4) 0.148(4) Uani 1 1 d . U . . .
H8SA H 0.749759 0.593662 0.409481 0.222 Uiso 1 1 calc R U . . .
H8SB H 0.728518 0.590542 0.437168 0.222 Uiso 1 1 calc R U . . .
H8SC H 0.712367 0.567071 0.387700 0.222 Uiso 1 1 calc R U . . .
C9S C 0.7067(5) 0.6459(5) 0.3521(5) 0.193(5) Uani 1 1 d . U . . .
H9SA H 0.735379 0.641814 0.365337 0.289 Uiso 1 1 calc R U . . .
H9SB H 0.688346 0.647231 0.314039 0.289 Uiso 1 1 calc R U . . .
H9SC H 0.705347 0.667654 0.366286 0.289 Uiso 1 1 calc R U . . .
O4S O 0.8266(3) 0.6838(3) 0.5037(4) 0.214(5) Uani 1 1 d . U . . .
C10S C 0.8467(4) 0.6599(4) 0.5044(5) 0.176(4) Uani 1 1 d . U . . .
C11S C 0.8846(4) 0.6489(3) 0.5556(5) 0.164(5) Uani 1 1 d . U . . .
H11C H 0.897710 0.629832 0.550904 0.246 Uiso 1 1 calc R U . . .
H11D H 0.904171 0.668258 0.572434 0.246 Uiso 1 1 calc R U . . .
H11E H 0.877209 0.641334 0.577513 0.246 Uiso 1 1 calc R U . . .
C12S C 0.8374(5) 0.6415(5) 0.4583(6) 0.204(5) Uani 1 1 d . U . . .
H12B H 0.858437 0.623611 0.470028 0.306 Uiso 1 1 calc R U . . .
H12C H 0.809791 0.630936 0.438673 0.306 Uiso 1 1 calc R U . . .
H12D H 0.838014 0.657944 0.436026 0.306 Uiso 1 1 calc R U . . .
O5S O 0.9699(2) 0.60412(16) 0.3659(3) 0.1140(19) Uani 1 1 d D U . . .
C13S C 0.9496(3) 0.6313(2) 0.3553(4) 0.103(2) Uani 1 1 d D U . . .
C14S C 0.9046(3) 0.6315(2) 0.3282(4) 0.122(3) Uani 1 1 d D U . . .
H14B H 0.894903 0.655264 0.323834 0.184 Uiso 1 1 calc R U . . .
H14C H 0.890100 0.620683 0.293908 0.184 Uiso 1 1 calc R U . . .
H14D H 0.898596 0.618549 0.348636 0.184 Uiso 1 1 calc R U . . .
C15S C 0.9722(4) 0.6649(2) 0.3766(5) 0.135(4) Uani 1 1 d D U . . .
H15C H 0.952077 0.683610 0.364897 0.203 Uiso 1 1 calc R U . . .
H15D H 0.991133 0.664050 0.414757 0.203 Uiso 1 1 calc R U . . .
H15E H 0.988363 0.669152 0.364128 0.203 Uiso 1 1 calc R U . . .
O6S O 0.5820(3) 0.6998(3) 0.1404(5) 0.139(4) Uani 0.613(10) 1 d D U P F 1
C16S C 0.5502(4) 0.7039(4) 0.0948(6) 0.107(4) Uani 0.613(10) 1 d D U P F 1
C17S C 0.5176(5) 0.6772(4) 0.0696(8) 0.146(7) Uani 0.613(10) 1 d D U P F 1
H17B H 0.494807 0.684236 0.033890 0.220 Uiso 0.613(10) 1 calc R U P F 1
H17C H 0.529389 0.655371 0.068904 0.220 Uiso 0.613(10) 1 calc R U P F 1
H17D H 0.507010 0.674118 0.089234 0.220 Uiso 0.613(10) 1 calc R U P F 1
C18S C 0.5441(5) 0.7295(4) 0.0586(6) 0.110(4) Uani 0.613(10) 1 d D U P F 1
H18A H 0.516189 0.726907 0.025284 0.166 Uiso 0.613(10) 1 calc R U P F 1
H18B H 0.546927 0.752511 0.072738 0.166 Uiso 0.613(10) 1 calc R U P F 1
H18C H 0.565039 0.726412 0.053303 0.166 Uiso 0.613(10) 1 calc R U P F 1
O7S O 0.4941(6) 0.7186(6) 0.0267(9) 0.191(9) Uani 0.387(10) 1 d D U P F 2
C19S C 0.5292(7) 0.7161(7) 0.0702(11) 0.132(7) Uani 0.387(10) 1 d D U P F 2
C20S C 0.5397(9) 0.6865(8) 0.1051(11) 0.144(8) Uani 0.387(10) 1 d D U P F 2
H20B H 0.568320 0.688959 0.137222 0.216 Uiso 0.387(10) 1 calc R U P F 2
H20C H 0.520477 0.685876 0.113486 0.216 Uiso 0.387(10) 1 calc R U P F 2
H20D H 0.537218 0.665039 0.087542 0.216 Uiso 0.387(10) 1 calc R U P F 2
C21S C 0.5636(7) 0.7381(7) 0.0901(12) 0.138(8) Uani 0.387(10) 1 d D U P F 2
H21A H 0.587190 0.730355 0.125063 0.207 Uiso 0.387(10) 1 calc R U P F 2
H21B H 0.571382 0.737374 0.067175 0.207 Uiso 0.387(10) 1 calc R U P F 2
H21C H 0.556121 0.761672 0.091953 0.207 Uiso 0.387(10) 1 calc R U P F 2
O8S O 1.000000 0.4740(3) 0.750000 0.181(5) Uani 1 2 d DS TU P . .
C22S C 1.000000 0.4425(5) 0.750000 0.198(6) Uani 1 2 d DS TU P . .
C23S C 1.0113(5) 0.4229(4) 0.7998(9) 0.250(8) Uani 1 1 d . U . . .
H23C H 1.010036 0.397985 0.794138 0.374 Uiso 1 1 calc R U . . .
H23D H 1.039522 0.429288 0.830213 0.374 Uiso 1 1 calc R U . . .
H23E H 0.991398 0.429288 0.805776 0.374 Uiso 1 1 calc R U . . .
O9S O 0.9357(6) 0.6523(3) 0.2540(6) 0.285(7) Uani 1 1 d D U . . .
C25S C 0.9289(8) 0.6738(4) 0.2223(9) 0.269(7) Uani 1 1 d D U . . .
C26S C 0.9013(8) 0.7042(4) 0.2070(8) 0.298(9) Uani 1 1 d D U . . .
H26B H 0.900413 0.717821 0.181122 0.447 Uiso 1 1 calc R U . . .
H26C H 0.873098 0.696299 0.191977 0.447 Uiso 1 1 calc R U . . .
H26D H 0.912115 0.718352 0.237741 0.447 Uiso 1 1 calc R U . . .
C27S C 0.9450(10) 0.6677(6) 0.1912(10) 0.318(8) Uani 1 1 d D U . . .
H27B H 0.937036 0.687191 0.167591 0.476 Uiso 1 1 calc R U . . .
H27C H 0.975439 0.665684 0.215244 0.476 Uiso 1 1 calc R U . . .
H27D H 0.932881 0.646486 0.170901 0.476 Uiso 1 1 calc R U . . .
O10S O 0.6065(7) 0.7756(4) 0.2562(8) 0.332(8) Uani 1 1 d D U . . .
C28S C 0.6084(6) 0.7603(4) 0.2950(8) 0.290(7) Uani 1 1 d D U . . .
C29S C 0.6434(7) 0.7392(5) 0.3327(8) 0.300(9) Uani 1 1 d D U . . .
H29B H 0.639805 0.730200 0.357669 0.450 Uiso 1 1 calc R U . . .
H29C H 0.645421 0.719909 0.314947 0.450 Uiso 1 1 calc R U . . .
H29D H 0.668945 0.752952 0.351107 0.450 Uiso 1 1 calc R U . . .
C30S C 0.5786(7) 0.7669(6) 0.3039(10) 0.334(9) Uani 1 1 d D U . . .
H30B H 0.585712 0.753271 0.333678 0.501 Uiso 1 1 calc R U . . .
H30C H 0.579052 0.791468 0.311338 0.501 Uiso 1 1 calc R U . . .
H30D H 0.550620 0.760583 0.272869 0.501 Uiso 1 1 calc R U . . .
O11S O 0.1923(5) 0.6612(4) 0.3111(7) 0.291(7) Uani 1 1 d D U . . .
C31S C 0.2185(5) 0.6325(4) 0.3352(7) 0.202(5) Uani 1 1 d D U . . .
C32S C 0.2607(4) 0.6329(3) 0.3691(6) 0.207(6) Uani 1 1 d D U . . .
H32A H 0.271166 0.609336 0.380064 0.310 Uiso 1 1 calc R U . . .
H32B H 0.271477 0.642983 0.352040 0.310 Uiso 1 1 calc R U . . .
H32C H 0.269975 0.646772 0.399587 0.310 Uiso 1 1 calc R U . . .
C33S C 0.2007(5) 0.5990(3) 0.3288(7) 0.237(7) Uani 1 1 d D U . . .
H33B H 0.170212 0.600576 0.303936 0.356 Uiso 1 1 calc R U . . .
H33C H 0.210584 0.582820 0.315673 0.356 Uiso 1 1 calc R U . . .
H33D H 0.209038 0.590897 0.362441 0.356 Uiso 1 1 calc R U . . .
O12S O 0.9734(4) 0.7953(3) 1.0591(5) 0.227(5) Uani 1 1 d D U . . .
C34S C 0.9912(5) 0.7951(4) 1.1040(7) 0.173(5) Uani 1 1 d D U . . .
C35S C 0.9692(6) 0.8152(4) 1.1205(8) 0.224(6) Uani 1 1 d D U . . .
H35A H 0.985648 0.814033 1.158428 0.336 Uiso 1 1 calc R U . . .
H35B H 0.966376 0.839349 1.109850 0.336 Uiso 1 1 calc R U . . .
H35C H 0.941574 0.805374 1.103894 0.336 Uiso 1 1 calc R U . . .
C36S C 1.0337(6) 0.7785(5) 1.1389(7) 0.243(7) Uani 1 1 d D U . . .
H36B H 1.044511 0.780291 1.175271 0.364 Uiso 1 1 calc R U . . .
H36C H 1.031437 0.754156 1.129556 0.364 Uiso 1 1 calc R U . . .
H36D H 1.052611 0.790257 1.134721 0.364 Uiso 1 1 calc R U . . .
O13S O 1.0270(4) 0.8921(6) 0.2338(7) 0.177(7) Uani 0.5 1 d D U P G -1
C37S C 0.9911(5) 0.8857(5) 0.2188(7) 0.122(5) Uani 0.5 1 d D U P G -1
C38S C 0.9554(5) 0.8938(8) 0.1688(7) 0.146(7) Uani 0.5 1 d D U P G -1
H38B H 0.930666 0.886663 0.164941 0.219 Uiso 0.5 1 calc R U P G -1
H38C H 0.954414 0.918701 0.163195 0.219 Uiso 0.5 1 calc R U P G -1
H38D H 0.956188 0.881707 0.143058 0.219 Uiso 0.5 1 calc R U P G -1
C39S C 0.9870(9) 0.8688(8) 0.2547(12) 0.165(8) Uani 0.5 1 d D U P G -1
H39B H 0.957434 0.865382 0.237988 0.247 Uiso 0.5 1 calc R U P G -1
H39C H 1.001134 0.846467 0.264664 0.247 Uiso 0.5 1 calc R U P G -1
H39D H 0.999699 0.883170 0.285780 0.247 Uiso 0.5 1 calc R U P G -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.949(3) . ?
Fe1 N6 1.955(3) . ?
Fe1 N10 1.958(3) . ?
Fe1 N1 1.991(3) . ?
Fe1 N5 1.995(3) . ?
Fe1 N9 2.000(3) . ?
N1 C1 1.351(5) . ?
N1 C5 1.357(5) . ?
N2 C6 1.343(5) . ?
N2 N3 1.345(4) . ?
N3 C8 1.356(5) . ?
N3 H3B 0.8800 . ?
N4 C13 1.331(5) . ?
N4 C12 1.339(6) . ?
N5 C14 1.338(6) . ?
N5 C18 1.354(6) . ?
N6 N7 1.338(5) . ?
N6 C19 1.346(5) . ?
N7 C21 1.358(5) . ?
N7 H7B 0.8800 . ?
N8 C26 1.329(6) . ?
N8 C25 1.348(7) . ?
N9 C27 1.345(6) . ?
N9 C31 1.365(5) . ?
N10 N11 1.341(5) . ?
N10 C32 1.347(5) . ?
N11 C34 1.362(5) . ?
N11 H11B 0.8800 . ?
N12 C39 1.350(6) . ?
N12 C38 1.386(10) . ?
C1 C2 1.378(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.375(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.459(5) . ?
C6 C7 1.391(5) . ?
C7 C8 1.380(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.468(5) . ?
C9 C10 1.393(6) . ?
C9 C13 1.399(5) . ?
C10 C11 1.389(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.373(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.372(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.402(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.447(6) . ?
C19 C20 1.397(6) . ?
C20 C21 1.379(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.468(6) . ?
C22 C26 1.391(6) . ?
C22 C23 1.396(6) . ?
C23 C24 1.381(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(7) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.449(6) . ?
C32 C33 1.394(6) . ?
C33 C34 1.378(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.465(6) . ?
C35 C36 1.385(8) . ?
C35 C39 1.393(9) . ?
C36 C37 1.383(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.342(13) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
Fe2 N22 1.964(5) . ?
Fe2 N14 1.966(4) . ?
Fe2 N18 1.971(4) . ?
Fe2 N13 1.989(4) . ?
Fe2 N17 1.998(6) . ?
Fe2 N21 2.010(4) . ?
N13 C40 1.348(6) . ?
N13 C44 1.364(6) . ?
N14 C45 1.329(6) . ?
N14 N15 1.349(5) . ?
N15 C47 1.357(6) . ?
N15 H15B 0.8800 . ?
N16 C52 1.342(5) . ?
N16 C51 1.347(6) . ?
N17 C53 1.343(9) . ?
N17 C57 1.365(7) . ?
N18 N19 1.335(8) . ?
N18 C58 1.352(8) . ?
N19 C60 1.373(6) . ?
N19 H19A 0.8800 . ?
N20 C65 1.347(9) . ?
N20 C64 1.354(7) . ?
N21 C66 1.342(7) . ?
N21 C70 1.350(9) . ?
N22 N23 1.345(6) . ?
N22 C71 1.353(6) . ?
N23 C73 1.354(7) . ?
N23 H23B 0.8800 . ?
N24 C78 1.332(8) . ?
N24 C77 1.335(7) . ?
C40 C41 1.377(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.383(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.386(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.456(6) . ?
C45 C46 1.399(6) . ?
C46 C47 1.379(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.466(5) . ?
C48 C49 1.391(7) . ?
C48 C52 1.408(7) . ?
C49 C50 1.387(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.372(7) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.396(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.401(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.353(12) . ?
C55 H55A 0.9500 . ?
C56 C57 1.392(10) . ?
C56 H56A 0.9500 . ?
C57 C58 1.446(11) . ?
C58 C59 1.387(9) . ?
C59 C60 1.375(11) . ?
C59 H59A 0.9500 . ?
C60 C61 1.475(11) . ?
C61 C65 1.387(11) . ?
C61 C62 1.410(7) . ?
C62 C63 1.391(11) . ?
C62 H62A 0.9500 . ?
C63 C64 1.354(12) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.402(7) . ?
C66 H66A 0.9500 . ?
C67 C68 1.376(11) . ?
C67 H67A 0.9500 . ?
C68 C69 1.381(9) . ?
C68 H68A 0.9500 . ?
C69 C70 1.403(7) . ?
C69 H69A 0.9500 . ?
C70 C71 1.447(8) . ?
C71 C72 1.398(9) . ?
C72 C73 1.393(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.457(8) . ?
C74 C75 1.384(7) . ?
C74 C78 1.397(7) . ?
C75 C76 1.379(10) . ?
C75 H75A 0.9500 . ?
C76 C77 1.381(8) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
Fe3 N34 1.955(8) . ?
Fe3 N30 1.963(10) . ?
Fe3 N26 1.966(8) . ?
Fe3 N25 1.999(9) . ?
Fe3 N29 2.011(11) . ?
Fe3 N33 2.017(7) . ?
N25 C83 1.344(13) . ?
N25 C79 1.359(14) . ?
N26 C84 1.345(12) . ?
N26 N27 1.350(15) . ?
N27 C86 1.351(14) . ?
N27 H27E 0.8800 . ?
N28 C90 1.33(2) . ?
N28 C91 1.37(4) . ?
N29 C96 1.339(15) . ?
N29 C92 1.355(15) . ?
N30 N31 1.314(14) . ?
N30 C97 1.355(13) . ?
N31 C99 1.363(14) . ?
N31 H31A 0.8800 . ?
N32 C104 1.338(14) . ?
N32 C103 1.350(14) . ?
N33 C105 1.350(11) . ?
N33 C109 1.352(12) . ?
N34 C110 1.326(13) . ?
N34 N35 1.353(11) . ?
N35 C112 1.366(13) . ?
N35 H35D 0.8800 . ?
N36 C117 1.334(15) . ?
N36 C116 1.338(14) . ?
C79 C80 1.368(18) . ?
C79 H79A 0.9500 . ?
C80 C81 1.401(19) . ?
C80 H80A 0.9500 . ?
C81 C82 1.365(15) . ?
C81 H81A 0.9500 . ?
C82 C83 1.378(15) . ?
C82 H82A 0.9500 . ?
C83 C84 1.466(14) . ?
C84 C85 1.400(14) . ?
C85 C86 1.384(15) . ?
C85 H85A 0.9500 . ?
C86 C87 1.470(19) . ?
C87 C91 1.368(16) . ?
C87 C88 1.420(14) . ?
C88 C89 1.37(2) . ?
C88 H88A 0.9500 . ?
C89 C90 1.33(3) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?
C91 H91A 0.9500 . ?
C92 C93 1.405(17) . ?
C92 H92A 0.9500 . ?
C93 C94 1.386(19) . ?
C93 H93A 0.9500 . ?
C94 C95 1.381(17) . ?
C94 H94A 0.9500 . ?
C95 C96 1.394(17) . ?
C95 H95A 0.9500 . ?
C96 C97 1.438(16) . ?
C97 C98 1.388(16) . ?
C98 C99 1.372(15) . ?
C98 H98A 0.9500 . ?
C99 C100 1.484(15) . ?
C100 C104 1.381(16) . ?
C100 C101 1.386(14) . ?
C101 C102 1.360(18) . ?
C101 H10B 0.9500 . ?
C102 C103 1.408(19) . ?
C102 H10C 0.9500 . ?
C103 H10D 0.9500 . ?
C104 H10E 0.9500 . ?
C105 C106 1.378(13) . ?
C105 H10F 0.9500 . ?
C106 C107 1.382(16) . ?
C106 H10G 0.9500 . ?
C107 C108 1.378(14) . ?
C107 H10H 0.9500 . ?
C108 C109 1.374(12) . ?
C108 H10I 0.9500 . ?
C109 C110 1.465(13) . ?
C110 C111 1.380(16) . ?
C111 C112 1.385(16) . ?
C111 H11F 0.9500 . ?
C112 C113 1.460(14) . ?
C113 C117 1.381(15) . ?
C113 C114 1.405(14) . ?
C114 C115 1.366(15) . ?
C114 H11G 0.9500 . ?
C115 C116 1.380(16) . ?
C115 H11H 0.9500 . ?
C116 H11I 0.9500 . ?
C117 H11J 0.9500 . ?
Fe13 N130 1.947(13) . ?
Fe13 N126 1.961(11) . ?
Fe13 N134 1.972(9) . ?
Fe13 N125 1.991(10) . ?
Fe13 N133 2.006(9) . ?
Fe13 N129 2.013(10) . ?
N125 C179 1.335(13) . ?
N125 C183 1.392(19) . ?
N126 N127 1.346(15) . ?
N126 C184 1.355(16) . ?
N127 C186 1.347(17) . ?
N127 H12E 0.8800 . ?
N128 C191 1.32(4) . ?
N128 C190 1.36(3) . ?
N129 C196 1.326(16) . ?
N129 C192 1.347(17) . ?
N130 C197 1.316(15) . ?
N130 N131 1.360(14) . ?
N131 C199 1.370(15) . ?
N131 H13B 0.8800 . ?
N132 C203 1.347(14) . ?
N132 C204 1.355(16) . ?
N133 C205 1.350(12) . ?
N133 C209 1.364(15) . ?
N134 C210 1.344(15) . ?
N134 N135 1.360(13) . ?
N135 C212 1.384(14) . ?
N135 H13K 0.8800 . ?
N136 C217 1.334(17) . ?
N136 C216 1.346(17) . ?
C179 C180 1.408(19) . ?
C179 H17E 0.9500 . ?
C180 C181 1.35(2) . ?
C180 H18D 0.9500 . ?
C181 C182 1.39(2) . ?
C181 H18E 0.9500 . ?
C182 C183 1.398(18) . ?
C182 H18F 0.9500 . ?
C183 C184 1.449(16) . ?
C184 C185 1.400(19) . ?
C185 C186 1.364(17) . ?
C185 H18G 0.9500 . ?
C186 C187 1.49(3) . ?
C187 C191 1.374(18) . ?
C187 C188 1.388(16) . ?
C188 C189 1.37(3) . ?
C188 H18H 0.9500 . ?
C189 C190 1.42(3) . ?
C189 H18I 0.9500 . ?
C190 H19B 0.9500 . ?
C191 H19C 0.9500 . ?
C192 C193 1.427(19) . ?
C192 H19D 0.9500 . ?
C193 C194 1.385(19) . ?
C193 H19E 0.9500 . ?
C194 C195 1.393(17) . ?
C194 H19F 0.9500 . ?
C195 C196 1.395(16) . ?
C195 H19G 0.9500 . ?
C196 C197 1.461(17) . ?
C197 C198 1.402(16) . ?
C198 C199 1.394(16) . ?
C198 H19H 0.9500 . ?
C199 C200 1.466(16) . ?
C200 C201 1.376(18) . ?
C200 C204 1.390(15) . ?
C201 C202 1.365(19) . ?
C201 H20E 0.9500 . ?
C202 C203 1.401(16) . ?
C202 H20F 0.9500 . ?
C203 H20G 0.9500 . ?
C204 H20H 0.9500 . ?
C205 C206 1.365(16) . ?
C205 H20I 0.9500 . ?
C206 C207 1.372(19) . ?
C206 H20J 0.9500 . ?
C207 C208 1.433(17) . ?
C207 H20K 0.9500 . ?
C208 C209 1.388(17) . ?
C208 H20L 0.9500 . ?
C209 C210 1.446(16) . ?
C210 C211 1.402(18) . ?
C211 C212 1.37(2) . ?
C211 H21D 0.9500 . ?
C212 C213 1.454(17) . ?
C213 C217 1.387(18) . ?
C213 C214 1.398(16) . ?
C214 C215 1.383(18) . ?
C214 H21E 0.9500 . ?
C215 C216 1.354(19) . ?
C215 H21F 0.9500 . ?
C216 H21G 0.9500 . ?
C217 H21H 0.9500 . ?
Fe4 N42 1.954(8) . ?
Fe4 N38 1.959(8) . ?
Fe4 N46 1.979(8) . ?
Fe4 N41 1.992(7) . ?
Fe4 N45 1.995(7) . ?
Fe4 N37 2.022(8) . ?
N37 C122 1.334(12) . ?
N37 C118 1.360(11) . ?
N38 C123 1.346(12) . ?
N38 N39 1.347(11) . ?
N39 C125 1.352(13) . ?
N39 H39E 0.8800 . ?
N40 C130 1.326(16) . ?
N40 C129 1.345(16) . ?
N41 C131 1.342(11) . ?
N41 C135 1.377(13) . ?
N42 C136 1.347(11) . ?
N42 N43 1.368(11) . ?
N43 C138 1.379(13) . ?
N43 H43B 0.8800 . ?
N44 C142 1.312(15) . ?
N44 C143 1.358(12) . ?
N45 C144 1.328(11) . ?
N45 C148 1.363(11) . ?
N46 C149 1.324(12) . ?
N46 N47 1.330(12) . ?
N47 C151 1.369(16) . ?
N47 H47A 0.8800 . ?
N48 C155 1.34(2) . ?
N48 C156 1.338(16) . ?
C118 C119 1.364(13) . ?
C118 H11K 0.9500 . ?
C119 C120 1.365(13) . ?
C119 H11L 0.9500 . ?
C120 C121 1.385(12) . ?
C120 H12F 0.9500 . ?
C121 C122 1.383(12) . ?
C121 H12G 0.9500 . ?
C122 C123 1.458(11) . ?
C123 C124 1.374(13) . ?
C124 C125 1.387(12) . ?
C124 H12H 0.9500 . ?
C125 C126 1.468(14) . ?
C126 C130 1.389(16) . ?
C126 C127 1.405(15) . ?
C127 C128 1.368(17) . ?
C127 H12I 0.9500 . ?
C128 C129 1.384(19) . ?
C128 H12J 0.9500 . ?
C129 H12K 0.9500 . ?
C130 H13C 0.9500 . ?
C131 C132 1.389(13) . ?
C131 H13E 0.9500 . ?
C132 C133 1.407(17) . ?
C132 H13F 0.9500 . ?
C133 C134 1.376(15) . ?
C133 H13G 0.9500 . ?
C134 C135 1.378(13) . ?
C134 H13H 0.9500 . ?
C135 C136 1.460(13) . ?
C136 C137 1.417(14) . ?
C137 C138 1.391(13) . ?
C137 H13I 0.9500 . ?
C138 C139 1.432(14) . ?
C139 C140 1.379(16) . ?
C139 C143 1.401(13) . ?
C140 C141 1.393(15) . ?
C140 H14E 0.9500 . ?
C141 C142 1.404(17) . ?
C141 H14F 0.9500 . ?
C142 H14G 0.9500 . ?
C143 H14H 0.9500 . ?
C144 C145 1.388(14) . ?
C144 H14I 0.9500 . ?
C145 C146 1.361(15) . ?
C145 H14J 0.9500 . ?
C146 C147 1.382(13) . ?
C146 H14K 0.9500 . ?
C147 C148 1.394(11) . ?
C147 H14L 0.9500 . ?
C148 C149 1.455(12) . ?
C149 C150 1.399(13) . ?
C150 C151 1.375(16) . ?
C150 H15F 0.9500 . ?
C151 C152 1.466(14) . ?
C152 C153 1.400(18) . ?
C152 C156 1.42(2) . ?
C153 C154 1.376(18) . ?
C153 H15G 0.9500 . ?
C154 C155 1.38(2) . ?
C154 H15H 0.9500 . ?
C155 H15I 0.9500 . ?
C156 H15J 0.9500 . ?
Fe14 N142 1.939(9) . ?
Fe14 N146 1.955(9) . ?
Fe14 N138 1.959(8) . ?
Fe14 N137 1.974(8) . ?
Fe14 N145 1.994(7) . ?
Fe14 N141 2.002(8) . ?
N137 C222 1.354(16) . ?
N137 C218 1.382(12) . ?
N138 C223 1.349(13) . ?
N138 N139 1.362(11) . ?
N139 C225 1.357(14) . ?
N139 H13J 0.8800 . ?
N140 C229 1.334(18) . ?
N140 C230 1.336(17) . ?
N141 C231 1.318(12) . ?
N141 C235 1.373(13) . ?
N142 C236 1.329(12) . ?
N142 N143 1.360(11) . ?
N143 C238 1.357(13) . ?
N143 H14N 0.8800 . ?
N144 C242 1.326(14) . ?
N144 C243 1.337(14) . ?
N145 C244 1.342(11) . ?
N145 C248 1.350(11) . ?
N146 C249 1.349(12) . ?
N146 N147 1.356(12) . ?
N147 C251 1.344(19) . ?
N147 H14P 0.8800 . ?
N148 C255 1.34(3) . ?
N148 C256 1.341(16) . ?
C218 C219 1.384(16) . ?
C218 H21I 0.9500 . ?
C219 C220 1.35(2) . ?
C219 H21J 0.9500 . ?
C220 C221 1.39(2) . ?
C220 H22A 0.9500 . ?
C221 C222 1.371(16) . ?
C221 H22B 0.9500 . ?
C222 C223 1.461(16) . ?
C223 C224 1.378(16) . ?
C224 C225 1.399(15) . ?
C224 H22C 0.9500 . ?
C225 C226 1.478(16) . ?
C226 C227 1.394(17) . ?
C226 C230 1.399(17) . ?
C227 C228 1.347(19) . ?
C227 H22D 0.9500 . ?
C228 C229 1.41(2) . ?
C228 H22E 0.9500 . ?
C229 H22F 0.9500 . ?
C230 H23F 0.9500 . ?
C231 C232 1.416(15) . ?
C231 H23G 0.9500 . ?
C232 C233 1.369(16) . ?
C232 H23H 0.9500 . ?
C233 C234 1.373(13) . ?
C233 H23I 0.9500 . ?
C234 C235 1.383(13) . ?
C234 H23J 0.9500 . ?
C235 C236 1.461(15) . ?
C236 C237 1.402(15) . ?
C237 C238 1.387(13) . ?
C237 H23K 0.9500 . ?
C238 C239 1.443(15) . ?
C239 C243 1.398(15) . ?
C239 C240 1.414(15) . ?
C240 C241 1.377(16) . ?
C240 H24B 0.9500 . ?
C241 C242 1.382(15) . ?
C241 H24C 0.9500 . ?
C242 H24D 0.9500 . ?
C243 H24E 0.9500 . ?
C244 C245 1.379(14) . ?
C244 H24F 0.9500 . ?
C245 C246 1.359(15) . ?
C245 H24G 0.9500 . ?
C246 C247 1.387(13) . ?
C246 H24H 0.9500 . ?
C247 C248 1.381(12) . ?
C247 H24I 0.9500 . ?
C248 C249 1.457(13) . ?
C249 C250 1.388(14) . ?
C250 C251 1.372(18) . ?
C250 H25B 0.9500 . ?
C251 C252 1.481(15) . ?
C252 C253 1.362(19) . ?
C252 C256 1.42(3) . ?
C253 C254 1.393(18) . ?
C253 H25C 0.9500 . ?
C254 C255 1.39(3) . ?
C254 H25D 0.9500 . ?
C255 H25E 0.9500 . ?
C256 H25F 0.9500 . ?
Fe5 Cl1 2.2001(15) . ?
Fe5 Cl3 2.2011(11) . ?
Fe5 Cl2 2.2025(15) . ?
Fe5 Cl4 2.2055(12) . ?
Fe6 Cl5A 2.137(4) . ?
Fe6 Cl5A 2.137(4) 2_755 ?
Fe6 Cl6 2.173(2) . ?
Fe6 Cl6 2.173(2) 2_755 ?
Fe6 Cl5B 2.327(5) 2_755 ?
Fe6 Cl5B 2.328(5) . ?
F1 B1 1.381(8) . ?
F2 B1 1.373(9) . ?
F3 B1 1.378(8) . ?
F4 B1 1.377(8) . ?
F5 B2 1.362(12) . ?
F6 B2 1.348(12) . ?
F7 B2 1.370(13) . ?
F8 B2 1.373(12) . ?
F55 B12 1.375(11) . ?
F56 B12 1.388(11) . ?
F57 B12 1.365(11) . ?
F58 B12 1.369(10) . ?
F9 B3 1.337(9) . ?
F10 B3 1.326(9) . ?
F11 B3 1.346(9) . ?
F12 B3 1.432(11) . ?
F13 B4 1.366(11) . ?
F14 B4 1.390(12) . ?
F15 B5 1.397(8) . ?
F16 B5 1.379(6) . ?
F17 B5 1.384(7) . ?
F18 B5 1.386(9) . ?
F19 B6 1.326(12) . ?
F20 B6 1.367(9) . ?
F21 B6 1.385(11) . ?
F22 B6 1.293(11) . ?
F23 B7 1.375(7) . ?
F24 B7 1.375(8) . ?
F25 B7 1.387(7) . ?
F26 B7 1.367(8) . ?
F27 B8 1.385(9) . ?
F28 B8 1.390(10) . ?
F29 B8 1.380(10) . ?
F30 B8 1.376(13) . ?
O1S C1S 1.161(9) . ?
C1S C2S 1.388(14) . ?
C1S C3S 1.665(13) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C4S 1.148(10) . ?
C4S C6S 1.421(18) . ?
C4S C5S 1.59(2) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O3S C7S 1.166(12) . ?
C7S C8S 1.492(16) . ?
C7S C9S 1.499(19) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
O4S C10S 1.229(12) . ?
C10S C11S 1.475(15) . ?
C10S C12S 1.49(2) . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C11S H11E 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
O5S C13S 1.252(9) . ?
C13S C14S 1.466(11) . ?
C13S C15S 1.500(10) . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C15S H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
O6S C16S 1.241(14) . ?
C16S C18S 1.443(15) . ?
C16S C17S 1.473(14) . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S H17D 0.9800 . ?
C18S H18A 0.9800 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?
O7S C19S 1.251(17) . ?
C19S C21S 1.412(17) . ?
C19S C20S 1.483(18) . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C20S H20D 0.9800 . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
O8S C22S 1.224(15) . ?
C22S C23S 1.58(2) 2_756 ?
C22S C23S 1.58(2) . ?
C23S H23C 0.9800 . ?
C23S H23D 0.9800 . ?
C23S H23E 0.9800 . ?
O9S C25S 1.223(13) . ?
C25S C26S 1.487(16) . ?
C25S C27S 1.534(16) . ?
C26S H26B 0.9800 . ?
C26S H26C 0.9800 . ?
C26S H26D 0.9800 . ?
C27S H27B 0.9800 . ?
C27S H27C 0.9800 . ?
C27S H27D 0.9800 . ?
O10S C28S 1.361(15) . ?
C28S C29S 1.434(16) . ?
C28S C30S 1.441(16) . ?
C29S H29B 0.9800 . ?
C29S H29C 0.9800 . ?
C29S H29D 0.9800 . ?
C30S H30B 0.9800 . ?
C30S H30C 0.9800 . ?
C30S H30D 0.9800 . ?
O11S C31S 1.40(2) . ?
C31S C32S 1.356(15) . ?
C31S C33S 1.440(13) . ?
C32S H32A 0.9800 . ?
C32S H32B 0.9800 . ?
C32S H32C 0.9800 . ?
C33S H33B 0.9800 . ?
C33S H33C 0.9800 . ?
C33S H33D 0.9800 . ?
O12S C34S 1.167(14) . ?
C34S C36S 1.509(16) . ?
C34S C35S 1.520(15) . ?
C35S H35A 0.9800 . ?
C35S H35B 0.9800 . ?
C35S H35C 0.9800 . ?
C36S H36B 0.9800 . ?
C36S H36C 0.9800 . ?
C36S H36D 0.9800 . ?
O13S C37S 1.251(15) . ?
C37S C38S 1.395(17) . ?
C37S C39S 1.442(17) . ?
C38S H38B 0.9800 . ?
C38S H38C 0.9800 . ?
C38S H38D 0.9800 . ?
C39S H39B 0.9800 . ?
C39S H39C 0.9800 . ?
C39S H39D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N6 95.99(13) . . ?
N2 Fe1 N10 97.91(13) . . ?
N6 Fe1 N10 95.91(14) . . ?
N2 Fe1 N1 80.72(13) . . ?
N6 Fe1 N1 89.87(14) . . ?
N10 Fe1 N1 174.17(14) . . ?
N2 Fe1 N5 173.76(14) . . ?
N6 Fe1 N5 80.44(14) . . ?
N10 Fe1 N5 87.59(14) . . ?
N1 Fe1 N5 94.09(14) . . ?
N2 Fe1 N9 88.08(13) . . ?
N6 Fe1 N9 174.90(14) . . ?
N10 Fe1 N9 80.45(14) . . ?
N1 Fe1 N9 93.83(14) . . ?
N5 Fe1 N9 95.77(15) . . ?
C1 N1 C5 117.9(4) . . ?
C1 N1 Fe1 127.1(3) . . ?
C5 N1 Fe1 115.1(2) . . ?
C6 N2 N3 106.0(3) . . ?
C6 N2 Fe1 116.2(2) . . ?
N3 N2 Fe1 137.2(2) . . ?
N2 N3 C8 110.9(3) . . ?
N2 N3 H3B 124.6 . . ?
C8 N3 H3B 124.6 . . ?
C13 N4 C12 118.3(4) . . ?
C14 N5 C18 118.5(4) . . ?
C14 N5 Fe1 126.5(3) . . ?
C18 N5 Fe1 114.8(3) . . ?
N7 N6 C19 105.9(3) . . ?
N7 N6 Fe1 137.5(2) . . ?
C19 N6 Fe1 116.1(3) . . ?
N6 N7 C21 111.2(3) . . ?
N6 N7 H7B 124.4 . . ?
C21 N7 H7B 124.4 . . ?
C26 N8 C25 117.3(4) . . ?
C27 N9 C31 117.6(4) . . ?
C27 N9 Fe1 127.3(3) . . ?
C31 N9 Fe1 114.9(3) . . ?
N11 N10 C32 106.3(3) . . ?
N11 N10 Fe1 137.2(3) . . ?
C32 N10 Fe1 115.7(3) . . ?
N10 N11 C34 110.5(4) . . ?
N10 N11 H11B 124.7 . . ?
C34 N11 H11B 124.7 . . ?
C39 N12 C38 114.8(7) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 113.1(3) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C7 110.7(3) . . ?
N2 C6 C5 114.5(3) . . ?
C7 C6 C5 134.7(4) . . ?
C8 C7 C6 105.0(3) . . ?
C8 C7 H7A 127.5 . . ?
C6 C7 H7A 127.5 . . ?
N3 C8 C7 107.4(3) . . ?
N3 C8 C9 122.0(3) . . ?
C7 C8 C9 130.5(4) . . ?
C10 C9 C13 117.7(4) . . ?
C10 C9 C8 121.5(4) . . ?
C13 C9 C8 120.8(3) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
N4 C12 C11 123.0(4) . . ?
N4 C12 H12A 118.5 . . ?
C11 C12 H12A 118.5 . . ?
N4 C13 C9 123.2(4) . . ?
N4 C13 H13A 118.4 . . ?
C9 C13 H13A 118.4 . . ?
N5 C14 C15 121.4(5) . . ?
N5 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C18 118.4(6) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
N5 C18 C17 122.3(5) . . ?
N5 C18 C19 113.9(4) . . ?
C17 C18 C19 123.7(5) . . ?
N6 C19 C20 110.7(4) . . ?
N6 C19 C18 114.2(4) . . ?
C20 C19 C18 135.1(4) . . ?
C21 C20 C19 104.7(4) . . ?
C21 C20 H20A 127.6 . . ?
C19 C20 H20A 127.6 . . ?
N7 C21 C20 107.5(4) . . ?
N7 C21 C22 121.9(4) . . ?
C20 C21 C22 130.6(4) . . ?
C26 C22 C23 118.2(4) . . ?
C26 C22 C21 121.2(4) . . ?
C23 C22 C21 120.5(4) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C25 C24 C23 118.4(5) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
N8 C25 C24 123.7(5) . . ?
N8 C25 H25A 118.2 . . ?
C24 C25 H25A 118.2 . . ?
N8 C26 C22 123.4(4) . . ?
N8 C26 H26A 118.3 . . ?
C22 C26 H26A 118.3 . . ?
N9 C27 C28 122.8(4) . . ?
N9 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C29 C30 C31 119.1(4) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
N9 C31 C30 122.5(4) . . ?
N9 C31 C32 113.1(4) . . ?
C30 C31 C32 124.4(4) . . ?
N10 C32 C33 110.6(4) . . ?
N10 C32 C31 114.9(3) . . ?
C33 C32 C31 134.5(4) . . ?
C34 C33 C32 104.8(4) . . ?
C34 C33 H33A 127.6 . . ?
C32 C33 H33A 127.6 . . ?
N11 C34 C33 107.8(4) . . ?
N11 C34 C35 121.8(5) . . ?
C33 C34 C35 130.4(4) . . ?
C36 C35 C39 118.4(5) . . ?
C36 C35 C34 120.8(6) . . ?
C39 C35 C34 120.7(5) . . ?
C37 C36 C35 118.7(8) . . ?
C37 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C38 C37 C36 119.6(7) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C37 C38 N12 124.4(6) . . ?
C37 C38 H38A 117.8 . . ?
N12 C38 H38A 117.8 . . ?
N12 C39 C35 124.0(6) . . ?
N12 C39 H39A 118.0 . . ?
C35 C39 H39A 118.0 . . ?
N22 Fe2 N14 96.54(17) . . ?
N22 Fe2 N18 95.4(2) . . ?
N14 Fe2 N18 96.70(16) . . ?
N22 Fe2 N13 91.49(18) . . ?
N14 Fe2 N13 80.12(16) . . ?
N18 Fe2 N13 172.7(2) . . ?
N22 Fe2 N17 173.40(17) . . ?
N14 Fe2 N17 89.16(17) . . ?
N18 Fe2 N17 80.6(2) . . ?
N13 Fe2 N17 92.8(2) . . ?
N22 Fe2 N21 80.34(19) . . ?
N14 Fe2 N21 173.04(15) . . ?
N18 Fe2 N21 89.82(16) . . ?
N13 Fe2 N21 93.68(17) . . ?
N17 Fe2 N21 94.35(19) . . ?
C40 N13 C44 116.9(5) . . ?
C40 N13 Fe2 127.5(4) . . ?
C44 N13 Fe2 115.6(3) . . ?
C45 N14 N15 106.2(4) . . ?
C45 N14 Fe2 116.2(3) . . ?
N15 N14 Fe2 137.2(3) . . ?
N14 N15 C47 110.5(4) . . ?
N14 N15 H15B 124.8 . . ?
C47 N15 H15B 124.8 . . ?
C52 N16 C51 117.1(4) . . ?
C53 N17 C57 117.5(6) . . ?
C53 N17 Fe2 127.4(4) . . ?
C57 N17 Fe2 115.1(5) . . ?
N19 N18 C58 106.5(5) . . ?
N19 N18 Fe2 137.9(4) . . ?
C58 N18 Fe2 115.2(5) . . ?
N18 N19 C60 110.1(6) . . ?
N18 N19 H19A 125.0 . . ?
C60 N19 H19A 125.0 . . ?
C65 N20 C64 116.7(7) . . ?
C66 N21 C70 118.1(5) . . ?
C66 N21 Fe2 127.1(5) . . ?
C70 N21 Fe2 114.9(3) . . ?
N23 N22 C71 105.2(4) . . ?
N23 N22 Fe2 138.6(3) . . ?
C71 N22 Fe2 115.9(4) . . ?
N22 N23 C73 111.7(4) . . ?
N22 N23 H23B 124.1 . . ?
C73 N23 H23B 124.1 . . ?
C78 N24 C77 117.8(5) . . ?
N13 C40 C41 123.2(5) . . ?
N13 C40 H40A 118.4 . . ?
C41 C40 H40A 118.4 . . ?
C40 C41 C42 119.4(5) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C41 C42 C43 118.8(6) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 118.7(5) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
N13 C44 C43 123.0(4) . . ?
N13 C44 C45 112.6(4) . . ?
C43 C44 C45 124.4(4) . . ?
N14 C45 C46 111.1(4) . . ?
N14 C45 C44 115.1(4) . . ?
C46 C45 C44 133.8(5) . . ?
C47 C46 C45 104.4(4) . . ?
C47 C46 H46A 127.8 . . ?
C45 C46 H46A 127.8 . . ?
N15 C47 C46 107.8(4) . . ?
N15 C47 C48 122.2(4) . . ?
C46 C47 C48 130.1(4) . . ?
C49 C48 C52 118.5(4) . . ?
C49 C48 C47 120.5(4) . . ?
C52 C48 C47 120.9(4) . . ?
C50 C49 C48 118.4(5) . . ?
C50 C49 H49A 120.8 . . ?
C48 C49 H49A 120.8 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
N16 C51 C50 123.8(4) . . ?
N16 C51 H51A 118.1 . . ?
C50 C51 H51A 118.1 . . ?
N16 C52 C48 122.9(4) . . ?
N16 C52 H52A 118.5 . . ?
C48 C52 H52A 118.5 . . ?
N17 C53 C54 122.8(6) . . ?
N17 C53 H53A 118.6 . . ?
C54 C53 H53A 118.6 . . ?
C53 C54 C55 118.5(8) . . ?
C53 C54 H54A 120.8 . . ?
C55 C54 H54A 120.8 . . ?
C56 C55 C54 119.1(7) . . ?
C56 C55 H55A 120.4 . . ?
C54 C55 H55A 120.4 . . ?
C55 C56 C57 119.9(6) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
N17 C57 C56 122.2(8) . . ?
N17 C57 C58 113.3(6) . . ?
C56 C57 C58 124.5(6) . . ?
N18 C58 C59 110.7(7) . . ?
N18 C58 C57 115.3(5) . . ?
C59 C58 C57 134.0(6) . . ?
C60 C59 C58 104.9(6) . . ?
C60 C59 H59A 127.5 . . ?
C58 C59 H59A 127.5 . . ?
N19 C60 C59 107.8(6) . . ?
N19 C60 C61 121.9(7) . . ?
C59 C60 C61 130.2(5) . . ?
C65 C61 C62 118.1(7) . . ?
C65 C61 C60 122.5(5) . . ?
C62 C61 C60 119.3(7) . . ?
C63 C62 C61 117.8(7) . . ?
C63 C62 H62A 121.1 . . ?
C61 C62 H62A 121.1 . . ?
C64 C63 C62 120.0(5) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
N20 C64 C63 123.7(7) . . ?
N20 C64 H64A 118.1 . . ?
C63 C64 H64A 118.1 . . ?
N20 C65 C61 123.7(5) . . ?
N20 C65 H65A 118.1 . . ?
C61 C65 H65A 118.1 . . ?
N21 C66 C67 122.1(7) . . ?
N21 C66 H66A 118.9 . . ?
C67 C66 H66A 118.9 . . ?
C68 C67 C66 119.1(6) . . ?
C68 C67 H67A 120.4 . . ?
C66 C67 H67A 120.4 . . ?
C67 C68 C69 119.8(5) . . ?
C67 C68 H68A 120.1 . . ?
C69 C68 H68A 120.1 . . ?
C68 C69 C70 117.9(7) . . ?
C68 C69 H69A 121.1 . . ?
C70 C69 H69A 121.1 . . ?
N21 C70 C69 123.0(6) . . ?
N21 C70 C71 114.0(4) . . ?
C69 C70 C71 123.0(6) . . ?
N22 C71 C72 111.4(4) . . ?
N22 C71 C70 114.7(5) . . ?
C72 C71 C70 133.8(5) . . ?
C73 C72 C71 104.1(5) . . ?
C73 C72 H72A 127.9 . . ?
C71 C72 H72A 127.9 . . ?
N23 C73 C72 107.5(5) . . ?
N23 C73 C74 122.8(4) . . ?
C72 C73 C74 129.7(5) . . ?
C75 C74 C78 117.4(6) . . ?
C75 C74 C73 121.0(5) . . ?
C78 C74 C73 121.6(5) . . ?
C76 C75 C74 119.3(5) . . ?
C76 C75 H75A 120.3 . . ?
C74 C75 H75A 120.3 . . ?
C75 C76 C77 119.1(6) . . ?
C75 C76 H76A 120.4 . . ?
C77 C76 H76A 120.4 . . ?
N24 C77 C76 122.7(6) . . ?
N24 C77 H77A 118.6 . . ?
C76 C77 H77A 118.6 . . ?
N24 C78 C74 123.7(5) . . ?
N24 C78 H78A 118.2 . . ?
C74 C78 H78A 118.2 . . ?
N34 Fe3 N30 94.6(4) . . ?
N34 Fe3 N26 97.0(3) . . ?
N30 Fe3 N26 96.2(4) . . ?
N34 Fe3 N25 90.3(4) . . ?
N30 Fe3 N25 174.1(4) . . ?
N26 Fe3 N25 80.0(4) . . ?
N34 Fe3 N29 171.6(4) . . ?
N30 Fe3 N29 80.2(4) . . ?
N26 Fe3 N29 90.2(4) . . ?
N25 Fe3 N29 95.3(4) . . ?
N34 Fe3 N33 79.9(3) . . ?
N30 Fe3 N33 90.9(3) . . ?
N26 Fe3 N33 172.4(4) . . ?
N25 Fe3 N33 93.1(3) . . ?
N29 Fe3 N33 93.5(3) . . ?
C83 N25 C79 116.3(10) . . ?
C83 N25 Fe3 116.5(7) . . ?
C79 N25 Fe3 127.1(8) . . ?
C84 N26 N27 105.5(8) . . ?
C84 N26 Fe3 115.6(7) . . ?
N27 N26 Fe3 138.4(9) . . ?
C86 N27 N26 111.3(9) . . ?
C86 N27 H27E 124.3 . . ?
N26 N27 H27E 124.3 . . ?
C90 N28 C91 116(2) . . ?
C96 N29 C92 119.1(11) . . ?
C96 N29 Fe3 115.1(10) . . ?
C92 N29 Fe3 125.8(8) . . ?
N31 N30 C97 105.3(9) . . ?
N31 N30 Fe3 139.4(6) . . ?
C97 N30 Fe3 115.2(9) . . ?
N30 N31 C99 113.8(10) . . ?
N30 N31 H31A 123.1 . . ?
C99 N31 H31A 123.1 . . ?
C104 N32 C103 118.3(11) . . ?
C105 N33 C109 117.5(8) . . ?
C105 N33 Fe3 126.9(7) . . ?
C109 N33 Fe3 115.5(5) . . ?
C110 N34 N35 105.9(8) . . ?
C110 N34 Fe3 116.8(7) . . ?
N35 N34 Fe3 137.2(6) . . ?
N34 N35 C112 109.5(8) . . ?
N34 N35 H35D 125.2 . . ?
C112 N35 H35D 125.2 . . ?
C117 N36 C116 116.6(10) . . ?
N25 C79 C80 121.6(11) . . ?
N25 C79 H79A 119.2 . . ?
C80 C79 H79A 119.2 . . ?
C79 C80 C81 121.4(11) . . ?
C79 C80 H80A 119.3 . . ?
C81 C80 H80A 119.3 . . ?
C82 C81 C80 116.6(12) . . ?
C82 C81 H81A 121.7 . . ?
C80 C81 H81A 121.7 . . ?
C81 C82 C83 119.6(11) . . ?
C81 C82 H82A 120.2 . . ?
C83 C82 H82A 120.2 . . ?
N25 C83 C82 124.4(10) . . ?
N25 C83 C84 112.1(10) . . ?
C82 C83 C84 123.5(9) . . ?
N26 C84 C85 110.9(8) . . ?
N26 C84 C83 115.3(9) . . ?
C85 C84 C83 133.7(10) . . ?
C86 C85 C84 104.6(9) . . ?
C86 C85 H85A 127.7 . . ?
C84 C85 H85A 127.7 . . ?
N27 C86 C85 107.6(10) . . ?
N27 C86 C87 122.2(12) . . ?
C85 C86 C87 130.2(12) . . ?
C91 C87 C88 116.8(14) . . ?
C91 C87 C86 121.4(13) . . ?
C88 C87 C86 121.6(12) . . ?
C89 C88 C87 119.2(15) . . ?
C89 C88 H88A 120.4 . . ?
C87 C88 H88A 120.4 . . ?
C90 C89 C88 118.6(18) . . ?
C90 C89 H89A 120.7 . . ?
C88 C89 H89A 120.7 . . ?
N28 C90 C89 126(3) . . ?
N28 C90 H90A 117.0 . . ?
C89 C90 H90A 117.0 . . ?
N28 C91 C87 123.8(15) . . ?
N28 C91 H91A 118.1 . . ?
C87 C91 H91A 118.1 . . ?
N29 C92 C93 121.7(12) . . ?
N29 C92 H92A 119.2 . . ?
C93 C92 H92A 119.2 . . ?
C94 C93 C92 117.5(13) . . ?
C94 C93 H93A 121.2 . . ?
C92 C93 H93A 121.2 . . ?
C95 C94 C93 121.4(13) . . ?
C95 C94 H94A 119.3 . . ?
C93 C94 H94A 119.3 . . ?
C94 C95 C96 117.4(12) . . ?
C94 C95 H95A 121.3 . . ?
C96 C95 H95A 121.3 . . ?
N29 C96 C95 122.9(12) . . ?
N29 C96 C97 113.8(11) . . ?
C95 C96 C97 123.2(12) . . ?
N30 C97 C98 109.3(11) . . ?
N30 C97 C96 115.4(10) . . ?
C98 C97 C96 135.4(10) . . ?
C99 C98 C97 107.3(11) . . ?
C99 C98 H98A 126.4 . . ?
C97 C98 H98A 126.4 . . ?
N31 C99 C98 104.3(11) . . ?
N31 C99 C100 124.5(10) . . ?
C98 C99 C100 131.2(11) . . ?
C104 C100 C101 119.5(13) . . ?
C104 C100 C99 121.2(9) . . ?
C101 C100 C99 119.3(11) . . ?
C102 C101 C100 118.7(12) . . ?
C102 C101 H10B 120.7 . . ?
C100 C101 H10B 120.7 . . ?
C101 C102 C103 119.7(11) . . ?
C101 C102 H10C 120.2 . . ?
C103 C102 H10C 120.2 . . ?
N32 C103 C102 121.3(12) . . ?
N32 C103 H10D 119.3 . . ?
C102 C103 H10D 119.3 . . ?
N32 C104 C100 122.6(11) . . ?
N32 C104 H10E 118.7 . . ?
C100 C104 H10E 118.7 . . ?
N33 C105 C106 122.2(9) . . ?
N33 C105 H10F 118.9 . . ?
C106 C105 H10F 118.9 . . ?
C105 C106 C107 119.9(8) . . ?
C105 C106 H10G 120.1 . . ?
C107 C106 H10G 120.1 . . ?
C108 C107 C106 118.0(9) . . ?
C108 C107 H10H 121.0 . . ?
C106 C107 H10H 121.0 . . ?
C109 C108 C107 119.7(10) . . ?
C109 C108 H10I 120.1 . . ?
C107 C108 H10I 120.1 . . ?
N33 C109 C108 122.6(8) . . ?
N33 C109 C110 112.2(8) . . ?
C108 C109 C110 125.2(9) . . ?
N34 C110 C111 112.7(9) . . ?
N34 C110 C109 115.6(9) . . ?
C111 C110 C109 131.6(10) . . ?
C110 C111 C112 103.6(9) . . ?
C110 C111 H11F 128.2 . . ?
C112 C111 H11F 128.2 . . ?
N35 C112 C111 108.3(9) . . ?
N35 C112 C113 121.3(9) . . ?
C111 C112 C113 130.4(10) . . ?
C117 C113 C114 117.8(9) . . ?
C117 C113 C112 121.5(9) . . ?
C114 C113 C112 120.4(9) . . ?
C115 C114 C113 118.8(10) . . ?
C115 C114 H11G 120.6 . . ?
C113 C114 H11G 120.6 . . ?
C114 C115 C116 118.7(9) . . ?
C114 C115 H11H 120.7 . . ?
C116 C115 H11H 120.7 . . ?
N36 C116 C115 124.0(10) . . ?
N36 C116 H11I 118.0 . . ?
C115 C116 H11I 118.0 . . ?
N36 C117 C113 124.0(10) . . ?
N36 C117 H11J 118.0 . . ?
C113 C117 H11J 118.0 . . ?
N130 Fe13 N126 96.5(4) . . ?
N130 Fe13 N134 99.4(5) . . ?
N126 Fe13 N134 96.6(4) . . ?
N130 Fe13 N125 172.2(5) . . ?
N126 Fe13 N125 80.3(4) . . ?
N134 Fe13 N125 88.0(4) . . ?
N130 Fe13 N133 89.2(4) . . ?
N126 Fe13 N133 173.6(4) . . ?
N134 Fe13 N133 79.7(4) . . ?
N125 Fe13 N133 94.3(4) . . ?
N130 Fe13 N129 78.8(5) . . ?
N126 Fe13 N129 88.7(4) . . ?
N134 Fe13 N129 174.6(5) . . ?
N125 Fe13 N129 94.0(4) . . ?
N133 Fe13 N129 95.1(4) . . ?
C179 N125 C183 117.5(11) . . ?
C179 N125 Fe13 127.4(10) . . ?
C183 N125 Fe13 115.1(6) . . ?
N127 N126 C184 104.0(10) . . ?
N127 N126 Fe13 138.3(9) . . ?
C184 N126 Fe13 117.1(8) . . ?
N126 N127 C186 111.9(10) . . ?
N126 N127 H12E 124.1 . . ?
C186 N127 H12E 124.1 . . ?
C191 N128 C190 119(2) . . ?
C196 N129 C192 117.5(11) . . ?
C196 N129 Fe13 116.5(9) . . ?
C192 N129 Fe13 126.0(9) . . ?
C197 N130 N131 106.2(11) . . ?
C197 N130 Fe13 117.3(11) . . ?
N131 N130 Fe13 135.9(8) . . ?
N130 N131 C199 110.9(10) . . ?
N130 N131 H13B 124.5 . . ?
C199 N131 H13B 124.5 . . ?
C203 N132 C204 118.4(10) . . ?
C205 N133 C209 118.2(10) . . ?
C205 N133 Fe13 126.6(8) . . ?
C209 N133 Fe13 115.3(7) . . ?
C210 N134 N135 105.6(9) . . ?
C210 N134 Fe13 116.2(7) . . ?
N135 N134 Fe13 137.7(7) . . ?
N134 N135 C212 110.7(10) . . ?
N134 N135 H13K 124.7 . . ?
C212 N135 H13K 124.7 . . ?
C217 N136 C216 117.0(12) . . ?
N125 C179 C180 120.7(14) . . ?
N125 C179 H17E 119.6 . . ?
C180 C179 H17E 119.6 . . ?
C181 C180 C179 121.5(13) . . ?
C181 C180 H18D 119.3 . . ?
C179 C180 H18D 119.3 . . ?
C180 C181 C182 119.7(14) . . ?
C180 C181 H18E 120.1 . . ?
C182 C181 H18E 120.1 . . ?
C181 C182 C183 117.1(15) . . ?
C181 C182 H18F 121.4 . . ?
C183 C182 H18F 121.4 . . ?
N125 C183 C182 123.3(11) . . ?
N125 C183 C184 113.2(11) . . ?
C182 C183 C184 123.4(14) . . ?
N126 C184 C185 111.7(11) . . ?
N126 C184 C183 113.8(12) . . ?
C185 C184 C183 134.5(15) . . ?
C186 C185 C184 103.9(12) . . ?
C186 C185 H18G 128.1 . . ?
C184 C185 H18G 128.1 . . ?
N127 C186 C185 108.5(13) . . ?
N127 C186 C187 122.7(13) . . ?
C185 C186 C187 128.8(16) . . ?
C191 C187 C188 120.3(17) . . ?
C191 C187 C186 121.4(14) . . ?
C188 C187 C186 118.3(15) . . ?
C189 C188 C187 117.9(17) . . ?
C189 C188 H18H 121.1 . . ?
C187 C188 H18H 121.1 . . ?
C188 C189 C190 119.7(18) . . ?
C188 C189 H18I 120.2 . . ?
C190 C189 H18I 120.2 . . ?
N128 C190 C189 120(3) . . ?
N128 C190 H19B 119.9 . . ?
C189 C190 H19B 119.9 . . ?
N128 C191 C187 122.6(17) . . ?
N128 C191 H19C 118.7 . . ?
C187 C191 H19C 118.7 . . ?
N129 C192 C193 121.8(12) . . ?
N129 C192 H19D 119.1 . . ?
C193 C192 H19D 119.1 . . ?
C194 C193 C192 118.6(13) . . ?
C194 C193 H19E 120.7 . . ?
C192 C193 H19E 120.7 . . ?
C193 C194 C195 119.1(12) . . ?
C193 C194 H19F 120.5 . . ?
C195 C194 H19F 120.5 . . ?
C194 C195 C196 117.6(12) . . ?
C194 C195 H19G 121.2 . . ?
C196 C195 H19G 121.2 . . ?
N129 C196 C195 125.0(12) . . ?
N129 C196 C197 112.0(11) . . ?
C195 C196 C197 123.0(11) . . ?
N130 C197 C198 111.7(12) . . ?
N130 C197 C196 114.8(13) . . ?
C198 C197 C196 133.5(10) . . ?
C199 C198 C197 104.8(10) . . ?
C199 C198 H19H 127.6 . . ?
C197 C198 H19H 127.6 . . ?
N131 C199 C198 106.4(13) . . ?
N131 C199 C200 123.5(10) . . ?
C198 C199 C200 130.1(11) . . ?
C201 C200 C204 119.3(13) . . ?
C201 C200 C199 121.5(11) . . ?
C204 C200 C199 119.1(11) . . ?
C202 C201 C200 119.4(11) . . ?
C202 C201 H20E 120.3 . . ?
C200 C201 H20E 120.3 . . ?
C201 C202 C203 119.4(10) . . ?
C201 C202 H20F 120.3 . . ?
C203 C202 H20F 120.3 . . ?
N132 C203 C202 121.6(11) . . ?
N132 C203 H20G 119.2 . . ?
C202 C203 H20G 119.2 . . ?
N132 C204 C200 121.8(12) . . ?
N132 C204 H20H 119.1 . . ?
C200 C204 H20H 119.1 . . ?
N133 C205 C206 122.5(11) . . ?
N133 C205 H20I 118.8 . . ?
C206 C205 H20I 118.8 . . ?
C205 C206 C207 119.8(11) . . ?
C205 C206 H20J 120.1 . . ?
C207 C206 H20J 120.1 . . ?
C206 C207 C208 120.0(12) . . ?
C206 C207 H20K 120.0 . . ?
C208 C207 H20K 120.0 . . ?
C209 C208 C207 115.9(12) . . ?
C209 C208 H20L 122.0 . . ?
C207 C208 H20L 122.0 . . ?
N133 C209 C208 123.5(10) . . ?
N133 C209 C210 113.2(10) . . ?
C208 C209 C210 123.2(11) . . ?
N134 C210 C211 110.9(11) . . ?
N134 C210 C209 114.7(10) . . ?
C211 C210 C209 134.4(11) . . ?
C212 C211 C210 105.9(11) . . ?
C212 C211 H21D 127.1 . . ?
C210 C211 H21D 127.1 . . ?
C211 C212 N135 106.8(11) . . ?
C211 C212 C213 131.1(11) . . ?
N135 C212 C213 122.0(11) . . ?
C217 C213 C214 117.4(11) . . ?
C217 C213 C212 121.3(11) . . ?
C214 C213 C212 120.9(11) . . ?
C215 C214 C213 118.3(11) . . ?
C215 C214 H21E 120.8 . . ?
C213 C214 H21E 120.8 . . ?
C216 C215 C214 119.9(11) . . ?
C216 C215 H21F 120.0 . . ?
C214 C215 H21F 120.0 . . ?
N136 C216 C215 123.1(11) . . ?
N136 C216 H21G 118.4 . . ?
C215 C216 H21G 118.4 . . ?
N136 C217 C213 124.1(13) . . ?
N136 C217 H21H 118.0 . . ?
C213 C217 H21H 118.0 . . ?
N42 Fe4 N38 95.7(3) . . ?
N42 Fe4 N46 96.3(3) . . ?
N38 Fe4 N46 96.7(3) . . ?
N42 Fe4 N41 80.6(3) . . ?
N38 Fe4 N41 89.7(3) . . ?
N46 Fe4 N41 173.2(4) . . ?
N42 Fe4 N45 91.9(3) . . ?
N38 Fe4 N45 172.3(3) . . ?
N46 Fe4 N45 80.6(3) . . ?
N41 Fe4 N45 93.3(3) . . ?
N42 Fe4 N37 172.9(3) . . ?
N38 Fe4 N37 79.7(4) . . ?
N46 Fe4 N37 89.6(3) . . ?
N41 Fe4 N37 93.9(3) . . ?
N45 Fe4 N37 93.0(3) . . ?
C122 N37 C118 117.3(8) . . ?
C122 N37 Fe4 115.3(6) . . ?
C118 N37 Fe4 127.4(7) . . ?
C123 N38 N39 105.4(8) . . ?
C123 N38 Fe4 116.6(6) . . ?
N39 N38 Fe4 137.6(7) . . ?
N38 N39 C125 110.6(8) . . ?
N38 N39 H39E 124.7 . . ?
C125 N39 H39E 124.7 . . ?
C130 N40 C129 118.5(11) . . ?
C131 N41 C135 117.3(7) . . ?
C131 N41 Fe4 127.5(7) . . ?
C135 N41 Fe4 115.2(6) . . ?
C136 N42 N43 105.6(8) . . ?
C136 N42 Fe4 116.6(6) . . ?
N43 N42 Fe4 137.6(6) . . ?
N42 N43 C138 111.2(7) . . ?
N42 N43 H43B 124.4 . . ?
C138 N43 H43B 124.4 . . ?
C142 N44 C143 117.7(9) . . ?
C144 N45 C148 118.4(7) . . ?
C144 N45 Fe4 127.3(6) . . ?
C148 N45 Fe4 114.1(5) . . ?
C149 N46 N47 106.4(8) . . ?
C149 N46 Fe4 115.5(6) . . ?
N47 N46 Fe4 137.0(7) . . ?
N46 N47 C151 110.6(9) . . ?
N46 N47 H47A 124.7 . . ?
C151 N47 H47A 124.7 . . ?
C155 N48 C156 117.0(17) . . ?
N37 C118 C119 121.7(8) . . ?
N37 C118 H11K 119.2 . . ?
C119 C118 H11K 119.2 . . ?
C118 C119 C120 121.5(9) . . ?
C118 C119 H11L 119.3 . . ?
C120 C119 H11L 119.3 . . ?
C119 C120 C121 117.2(8) . . ?
C119 C120 H12F 121.4 . . ?
C121 C120 H12F 121.4 . . ?
C122 C121 C120 119.3(8) . . ?
C122 C121 H12G 120.3 . . ?
C120 C121 H12G 120.3 . . ?
N37 C122 C121 123.0(8) . . ?
N37 C122 C123 113.8(8) . . ?
C121 C122 C123 123.2(8) . . ?
N38 C123 C124 111.8(7) . . ?
N38 C123 C122 114.3(8) . . ?
C124 C123 C122 133.9(8) . . ?
C123 C124 C125 104.3(9) . . ?
C123 C124 H12H 127.8 . . ?
C125 C124 H12H 127.8 . . ?
N39 C125 C124 107.9(8) . . ?
N39 C125 C126 123.9(9) . . ?
C124 C125 C126 128.1(10) . . ?
C130 C126 C127 118.0(10) . . ?
C130 C126 C125 121.3(9) . . ?
C127 C126 C125 120.6(10) . . ?
C128 C127 C126 119.1(11) . . ?
C128 C127 H12I 120.4 . . ?
C126 C127 H12I 120.4 . . ?
C127 C128 C129 119.0(11) . . ?
C127 C128 H12J 120.5 . . ?
C129 C128 H12J 120.5 . . ?
N40 C129 C128 122.5(12) . . ?
N40 C129 H12K 118.8 . . ?
C128 C129 H12K 118.8 . . ?
N40 C130 C126 122.9(10) . . ?
N40 C130 H13C 118.6 . . ?
C126 C130 H13C 118.6 . . ?
N41 C131 C132 122.8(9) . . ?
N41 C131 H13E 118.6 . . ?
C132 C131 H13E 118.6 . . ?
C131 C132 C133 119.1(9) . . ?
C131 C132 H13F 120.4 . . ?
C133 C132 H13F 120.4 . . ?
C134 C133 C132 118.3(10) . . ?
C134 C133 H13G 120.8 . . ?
C132 C133 H13G 120.8 . . ?
C133 C134 C135 119.7(11) . . ?
C133 C134 H13H 120.1 . . ?
C135 C134 H13H 120.1 . . ?
N41 C135 C134 122.6(9) . . ?
N41 C135 C136 112.7(8) . . ?
C134 C135 C136 124.6(11) . . ?
N42 C136 C137 111.1(8) . . ?
N42 C136 C135 114.5(10) . . ?
C137 C136 C135 134.3(9) . . ?
C138 C137 C136 105.1(10) . . ?
C138 C137 H13I 127.4 . . ?
C136 C137 H13I 127.4 . . ?
N43 C138 C137 106.9(10) . . ?
N43 C138 C139 122.0(9) . . ?
C137 C138 C139 131.1(12) . . ?
C140 C139 C143 116.4(10) . . ?
C140 C139 C138 120.9(9) . . ?
C143 C139 C138 122.6(10) . . ?
C139 C140 C141 121.1(10) . . ?
C139 C140 H14E 119.5 . . ?
C141 C140 H14E 119.5 . . ?
C140 C141 C142 117.2(11) . . ?
C140 C141 H14F 121.4 . . ?
C142 C141 H14F 121.4 . . ?
N44 C142 C141 123.6(11) . . ?
N44 C142 H14G 118.2 . . ?
C141 C142 H14G 118.2 . . ?
N44 C143 C139 123.9(10) . . ?
N44 C143 H14H 118.1 . . ?
C139 C143 H14H 118.1 . . ?
N45 C144 C145 122.1(9) . . ?
N45 C144 H14I 119.0 . . ?
C145 C144 H14I 119.0 . . ?
C146 C145 C144 120.2(9) . . ?
C146 C145 H14J 119.9 . . ?
C144 C145 H14J 119.9 . . ?
C145 C146 C147 118.7(9) . . ?
C145 C146 H14K 120.7 . . ?
C147 C146 H14K 120.7 . . ?
C146 C147 C148 119.2(9) . . ?
C146 C147 H14L 120.4 . . ?
C148 C147 H14L 120.4 . . ?
N45 C148 C147 121.4(8) . . ?
N45 C148 C149 114.1(7) . . ?
C147 C148 C149 124.5(8) . . ?
N46 C149 C150 111.5(8) . . ?
N46 C149 C148 114.9(8) . . ?
C150 C149 C148 133.6(8) . . ?
C151 C150 C149 104.0(9) . . ?
C151 C150 H15F 128.0 . . ?
C149 C150 H15F 128.0 . . ?
N47 C151 C150 107.5(10) . . ?
N47 C151 C152 121.6(12) . . ?
C150 C151 C152 130.8(12) . . ?
C153 C152 C156 117.6(13) . . ?
C153 C152 C151 120.8(13) . . ?
C156 C152 C151 120.9(13) . . ?
C154 C153 C152 117.4(15) . . ?
C154 C153 H15G 121.3 . . ?
C152 C153 H15G 121.3 . . ?
C153 C154 C155 120.7(14) . . ?
C153 C154 H15H 119.7 . . ?
C155 C154 H15H 119.7 . . ?
N48 C155 C154 122.9(14) . . ?
N48 C155 H15I 118.5 . . ?
C154 C155 H15I 118.5 . . ?
N48 C156 C152 123.8(16) . . ?
N48 C156 H15J 118.1 . . ?
C152 C156 H15J 118.1 . . ?
N142 Fe14 N146 99.5(3) . . ?
N142 Fe14 N138 96.8(3) . . ?
N146 Fe14 N138 95.2(4) . . ?
N142 Fe14 N137 171.7(3) . . ?
N146 Fe14 N137 88.5(4) . . ?
N138 Fe14 N137 80.1(3) . . ?
N142 Fe14 N145 89.3(3) . . ?
N146 Fe14 N145 80.1(3) . . ?
N138 Fe14 N145 172.9(3) . . ?
N137 Fe14 N145 94.4(3) . . ?
N142 Fe14 N141 80.8(4) . . ?
N146 Fe14 N141 175.2(4) . . ?
N138 Fe14 N141 89.5(3) . . ?
N137 Fe14 N141 91.4(4) . . ?
N145 Fe14 N141 95.1(3) . . ?
C222 N137 C218 118.2(9) . . ?
C222 N137 Fe14 116.4(6) . . ?
C218 N137 Fe14 125.3(7) . . ?
C223 N138 N139 106.2(8) . . ?
C223 N138 Fe14 116.5(6) . . ?
N139 N138 Fe14 136.7(7) . . ?
C225 N139 N138 111.2(9) . . ?
C225 N139 H13J 124.4 . . ?
N138 N139 H13J 124.4 . . ?
C229 N140 C230 118.2(12) . . ?
C231 N141 C235 118.2(9) . . ?
C231 N141 Fe14 127.7(8) . . ?
C235 N141 Fe14 114.1(6) . . ?
C236 N142 N143 104.3(10) . . ?
C236 N142 Fe14 117.2(8) . . ?
N143 N142 Fe14 137.8(7) . . ?
C238 N143 N142 112.2(9) . . ?
C238 N143 H14N 123.9 . . ?
N142 N143 H14N 123.9 . . ?
C242 N144 C243 117.8(10) . . ?
C244 N145 C248 117.7(8) . . ?
C244 N145 Fe14 126.4(6) . . ?
C248 N145 Fe14 115.9(6) . . ?
C249 N146 N147 105.2(9) . . ?
C249 N146 Fe14 115.5(6) . . ?
N147 N146 Fe14 138.5(8) . . ?
C251 N147 N146 111.2(10) . . ?
C251 N147 H14P 124.4 . . ?
N146 N147 H14P 124.4 . . ?
C255 N148 C256 117.7(19) . . ?
N137 C218 C219 121.2(11) . . ?
N137 C218 H21I 119.4 . . ?
C219 C218 H21I 119.4 . . ?
C220 C219 C218 119.7(11) . . ?
C220 C219 H21J 120.2 . . ?
C218 C219 H21J 120.2 . . ?
C219 C220 C221 119.6(12) . . ?
C219 C220 H22A 120.2 . . ?
C221 C220 H22A 120.2 . . ?
C222 C221 C220 119.8(14) . . ?
C222 C221 H22B 120.1 . . ?
C220 C221 H22B 120.1 . . ?
N137 C222 C221 121.4(11) . . ?
N137 C222 C223 112.8(9) . . ?
C221 C222 C223 125.7(13) . . ?
N138 C223 C224 109.9(9) . . ?
N138 C223 C222 113.8(10) . . ?
C224 C223 C222 136.3(11) . . ?
C223 C224 C225 106.8(10) . . ?
C223 C224 H22C 126.6 . . ?
C225 C224 H22C 126.6 . . ?
N139 C225 C224 105.9(10) . . ?
N139 C225 C226 122.0(10) . . ?
C224 C225 C226 132.1(12) . . ?
C227 C226 C230 118.5(11) . . ?
C227 C226 C225 119.9(11) . . ?
C230 C226 C225 121.5(11) . . ?
C228 C227 C226 118.6(12) . . ?
C228 C227 H22D 120.7 . . ?
C226 C227 H22D 120.7 . . ?
C227 C228 C229 120.2(12) . . ?
C227 C228 H22E 119.9 . . ?
C229 C228 H22E 119.9 . . ?
N140 C229 C228 121.7(12) . . ?
N140 C229 H22F 119.1 . . ?
C228 C229 H22F 119.1 . . ?
N140 C230 C226 122.8(11) . . ?
N140 C230 H23F 118.6 . . ?
C226 C230 H23F 118.6 . . ?
N141 C231 C232 122.5(10) . . ?
N141 C231 H23G 118.8 . . ?
C232 C231 H23G 118.8 . . ?
C233 C232 C231 119.3(9) . . ?
C233 C232 H23H 120.4 . . ?
C231 C232 H23H 120.4 . . ?
C232 C233 C234 118.2(9) . . ?
C232 C233 H23I 120.9 . . ?
C234 C233 H23I 120.9 . . ?
C233 C234 C235 120.7(10) . . ?
C233 C234 H23J 119.6 . . ?
C235 C234 H23J 119.6 . . ?
N141 C235 C234 121.1(9) . . ?
N141 C235 C236 113.1(8) . . ?
C234 C235 C236 125.7(10) . . ?
N142 C236 C237 112.5(10) . . ?
N142 C236 C235 114.4(12) . . ?
C237 C236 C235 132.9(9) . . ?
C238 C237 C236 104.2(9) . . ?
C238 C237 H23K 127.9 . . ?
C236 C237 H23K 127.9 . . ?
N143 C238 C237 106.8(10) . . ?
N143 C238 C239 122.0(9) . . ?
C237 C238 C239 131.2(10) . . ?
C243 C239 C240 116.6(10) . . ?
C243 C239 C238 123.3(12) . . ?
C240 C239 C238 120.0(10) . . ?
C241 C240 C239 119.9(9) . . ?
C241 C240 H24B 120.1 . . ?
C239 C240 H24B 120.1 . . ?
C240 C241 C242 117.9(10) . . ?
C240 C241 H24C 121.1 . . ?
C242 C241 H24C 121.1 . . ?
N144 C242 C241 124.2(11) . . ?
N144 C242 H24D 117.9 . . ?
C241 C242 H24D 117.9 . . ?
N144 C243 C239 123.6(11) . . ?
N144 C243 H24E 118.2 . . ?
C239 C243 H24E 118.2 . . ?
N145 C244 C245 122.0(9) . . ?
N145 C244 H24F 119.0 . . ?
C245 C244 H24F 119.0 . . ?
C246 C245 C244 119.9(9) . . ?
C246 C245 H24G 120.1 . . ?
C244 C245 H24G 120.1 . . ?
C245 C246 C247 119.4(9) . . ?
C245 C246 H24H 120.3 . . ?
C247 C246 H24H 120.3 . . ?
C248 C247 C246 117.9(9) . . ?
C248 C247 H24I 121.0 . . ?
C246 C247 H24I 121.0 . . ?
N145 C248 C247 123.0(8) . . ?
N145 C248 C249 112.5(7) . . ?
C247 C248 C249 124.5(8) . . ?
N146 C249 C250 110.6(9) . . ?
N146 C249 C248 114.8(8) . . ?
C250 C249 C248 134.5(9) . . ?
C251 C250 C249 105.4(10) . . ?
C251 C250 H25B 127.3 . . ?
C249 C250 H25B 127.3 . . ?
N147 C251 C250 107.6(10) . . ?
N147 C251 C252 123.9(14) . . ?
C250 C251 C252 128.4(14) . . ?
C253 C252 C256 118.7(14) . . ?
C253 C252 C251 122.9(14) . . ?
C256 C252 C251 118.4(13) . . ?
C252 C253 C254 121.0(16) . . ?
C252 C253 H25C 119.5 . . ?
C254 C253 H25C 119.5 . . ?
C255 C254 C253 115.4(16) . . ?
C255 C254 H25D 122.3 . . ?
C253 C254 H25D 122.3 . . ?
N148 C255 C254 125.1(15) . . ?
N148 C255 H25E 117.4 . . ?
C254 C255 H25E 117.4 . . ?
N148 C256 C252 121.3(19) . . ?
N148 C256 H25F 119.3 . . ?
C252 C256 H25F 119.3 . . ?
Cl1 Fe5 Cl3 109.40(6) . . ?
Cl1 Fe5 Cl2 109.88(5) . . ?
Cl3 Fe5 Cl2 109.37(5) . . ?
Cl1 Fe5 Cl4 109.09(6) . . ?
Cl3 Fe5 Cl4 109.52(4) . . ?
Cl2 Fe5 Cl4 109.57(6) . . ?
Cl5A Fe6 Cl5A 94.5(4) . 2_755 ?
Cl5A Fe6 Cl6 104.31(13) . . ?
Cl5A Fe6 Cl6 122.6(3) 2_755 . ?
Cl5A Fe6 Cl6 122.6(3) . 2_755 ?
Cl5A Fe6 Cl6 104.31(13) 2_755 2_755 ?
Cl6 Fe6 Cl6 109.24(11) . 2_755 ?
Cl5A Fe6 Cl5B 106.7(3) . 2_755 ?
Cl5A Fe6 Cl5B 23.52(15) 2_755 2_755 ?
Cl6 Fe6 Cl5B 99.5(2) . 2_755 ?
Cl6 Fe6 Cl5B 111.78(12) 2_755 2_755 ?
Cl6 Fe6 Cl5B 111.78(12) . . ?
Cl6 Fe6 Cl5B 99.5(2) 2_755 . ?
Cl5B Fe6 Cl5B 124.8(3) 2_755 . ?
F2 B1 F4 109.3(6) . . ?
F2 B1 F3 108.8(5) . . ?
F4 B1 F3 110.0(7) . . ?
F2 B1 F1 110.0(8) . . ?
F4 B1 F1 108.8(5) . . ?
F3 B1 F1 110.0(6) . . ?
F6 B2 F5 111.1(10) . . ?
F6 B2 F7 110.7(11) . . ?
F5 B2 F7 107.6(10) . . ?
F6 B2 F8 111.0(10) . . ?
F5 B2 F8 112.1(10) . . ?
F7 B2 F8 104.1(9) . . ?
F57 B12 F58 110.0(8) . . ?
F57 B12 F55 111.2(9) . . ?
F58 B12 F55 111.0(9) . . ?
F57 B12 F56 104.4(9) . . ?
F58 B12 F56 111.0(9) . . ?
F55 B12 F56 109.1(8) . . ?
F10 B3 F9 113.8(7) . . ?
F10 B3 F11 113.2(9) . . ?
F9 B3 F11 109.5(7) . . ?
F10 B3 F12 102.4(8) . . ?
F9 B3 F12 112.5(9) . . ?
F11 B3 F12 104.9(8) . . ?
F13 B4 F13 113.2(14) 2_755 . ?
F13 B4 F14 108.8(4) 2_755 2_755 ?
F13 B4 F14 108.2(4) . 2_755 ?
F13 B4 F14 108.2(4) 2_755 . ?
F13 B4 F14 108.8(4) . . ?
F14 B4 F14 109.4(14) 2_755 . ?
F16 B5 F17 109.6(5) . . ?
F16 B5 F18 111.6(6) . . ?
F17 B5 F18 109.7(6) . . ?
F16 B5 F15 108.5(6) . . ?
F17 B5 F15 109.2(6) . . ?
F18 B5 F15 108.3(5) . . ?
F22 B6 F19 112.6(10) . . ?
F22 B6 F20 112.2(9) . . ?
F19 B6 F20 108.8(9) . . ?
F22 B6 F21 110.5(9) . . ?
F19 B6 F21 105.2(9) . . ?
F20 B6 F21 107.1(9) . . ?
F26 B7 F24 107.6(5) . . ?
F26 B7 F23 110.7(6) . . ?
F24 B7 F23 107.5(5) . . ?
F26 B7 F25 112.0(6) . . ?
F24 B7 F25 109.9(6) . . ?
F23 B7 F25 109.0(5) . . ?
F30 B8 F29 111.5(8) . . ?
F30 B8 F27 111.0(8) . . ?
F29 B8 F27 109.4(8) . . ?
F30 B8 F28 109.3(7) . . ?
F29 B8 F28 106.8(9) . . ?
F27 B8 F28 108.7(8) . . ?
O1S C1S C2S 123.8(11) . . ?
O1S C1S C3S 120.1(8) . . ?
C2S C1S C3S 115.7(9) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2S C4S C6S 125.2(14) . . ?
O2S C4S C5S 112.2(13) . . ?
C6S C4S C5S 120.2(12) . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C6S H6SA 109.5 . . ?
C4S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C4S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O3S C7S C8S 121.4(14) . . ?
O3S C7S C9S 119.4(14) . . ?
C8S C7S C9S 119.1(11) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S C9S H9SA 109.5 . . ?
C7S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C7S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O4S C10S C11S 117.5(13) . . ?
O4S C10S C12S 126.4(11) . . ?
C11S C10S C12S 116.1(9) . . ?
C10S C11S H11C 109.5 . . ?
C10S C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C10S C11S H11E 109.5 . . ?
H11C C11S H11E 109.5 . . ?
H11D C11S H11E 109.5 . . ?
C10S C12S H12B 109.5 . . ?
C10S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C10S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
O5S C13S C14S 122.6(8) . . ?
O5S C13S C15S 119.5(8) . . ?
C14S C13S C15S 117.4(9) . . ?
C13S C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C13S C14S H14D 109.5 . . ?
H14B C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
C13S C15S H15C 109.5 . . ?
C13S C15S H15D 109.5 . . ?
H15C C15S H15D 109.5 . . ?
C13S C15S H15E 109.5 . . ?
H15C C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
O6S C16S C18S 126.5(12) . . ?
O6S C16S C17S 119.6(14) . . ?
C18S C16S C17S 112.9(15) . . ?
C16S C17S H17B 109.5 . . ?
C16S C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
C16S C17S H17D 109.5 . . ?
H17B C17S H17D 109.5 . . ?
H17C C17S H17D 109.5 . . ?
C16S C18S H18A 109.5 . . ?
C16S C18S H18B 109.5 . . ?
H18A C18S H18B 109.5 . . ?
C16S C18S H18C 109.5 . . ?
H18A C18S H18C 109.5 . . ?
H18B C18S H18C 109.5 . . ?
O7S C19S C21S 126.2(19) . . ?
O7S C19S C20S 121.1(16) . . ?
C21S C19S C20S 112(2) . . ?
C19S C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
C19S C20S H20D 109.5 . . ?
H20B C20S H20D 109.5 . . ?
H20C C20S H20D 109.5 . . ?
C19S C21S H21A 109.5 . . ?
C19S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
C19S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
O8S C22S C23S 118.7(10) . 2_756 ?
O8S C22S C23S 118.7(10) . . ?
C23S C22S C23S 123(2) 2_756 . ?
C22S C23S H23C 109.5 . . ?
C22S C23S H23D 109.5 . . ?
H23C C23S H23D 109.5 . . ?
C22S C23S H23E 109.5 . . ?
H23C C23S H23E 109.5 . . ?
H23D C23S H23E 109.5 . . ?
O9S C25S C26S 123.7(16) . . ?
O9S C25S C27S 119.4(14) . . ?
C26S C25S C27S 116.5(17) . . ?
C25S C26S H26B 109.5 . . ?
C25S C26S H26C 109.5 . . ?
H26B C26S H26C 109.5 . . ?
C25S C26S H26D 109.5 . . ?
H26B C26S H26D 109.5 . . ?
H26C C26S H26D 109.5 . . ?
C25S C27S H27B 109.5 . . ?
C25S C27S H27C 109.5 . . ?
H27B C27S H27C 109.5 . . ?
C25S C27S H27D 109.5 . . ?
H27B C27S H27D 109.5 . . ?
H27C C27S H27D 109.5 . . ?
O10S C28S C29S 120.1(14) . . ?
O10S C28S C30S 122.9(14) . . ?
C29S C28S C30S 116.7(15) . . ?
C28S C29S H29B 109.5 . . ?
C28S C29S H29C 109.5 . . ?
H29B C29S H29C 109.5 . . ?
C28S C29S H29D 109.5 . . ?
H29B C29S H29D 109.5 . . ?
H29C C29S H29D 109.5 . . ?
C28S C30S H30B 109.5 . . ?
C28S C30S H30C 109.5 . . ?
H30B C30S H30C 109.5 . . ?
C28S C30S H30D 109.5 . . ?
H30B C30S H30D 109.5 . . ?
H30C C30S H30D 109.5 . . ?
C32S C31S O11S 126.2(11) . . ?
C32S C31S C33S 113.8(15) . . ?
O11S C31S C33S 119.7(12) . . ?
C31S C32S H32A 109.5 . . ?
C31S C32S H32B 109.5 . . ?
H32A C32S H32B 109.5 . . ?
C31S C32S H32C 109.5 . . ?
H32A C32S H32C 109.5 . . ?
H32B C32S H32C 109.5 . . ?
C31S C33S H33B 109.5 . . ?
C31S C33S H33C 109.5 . . ?
H33B C33S H33C 109.5 . . ?
C31S C33S H33D 109.5 . . ?
H33B C33S H33D 109.5 . . ?
H33C C33S H33D 109.5 . . ?
O12S C34S C36S 119.0(14) . . ?
O12S C34S C35S 113.5(15) . . ?
C36S C34S C35S 127.2(17) . . ?
C34S C35S H35A 109.5 . . ?
C34S C35S H35B 109.5 . . ?
H35A C35S H35B 109.5 . . ?
C34S C35S H35C 109.5 . . ?
H35A C35S H35C 109.5 . . ?
H35B C35S H35C 109.5 . . ?
C34S C36S H36B 109.5 . . ?
C34S C36S H36C 109.5 . . ?
H36B C36S H36C 109.5 . . ?
C34S C36S H36D 109.5 . . ?
H36B C36S H36D 109.5 . . ?
H36C C36S H36D 109.5 . . ?
O13S C37S C38S 122.4(15) . . ?
O13S C37S C39S 118.0(16) . . ?
C38S C37S C39S 119.6(19) . . ?
C37S C38S H38B 109.5 . . ?
C37S C38S H38C 109.5 . . ?
H38B C38S H38C 109.5 . . ?
C37S C38S H38D 109.5 . . ?
H38B C38S H38D 109.5 . . ?
H38C C38S H38D 109.5 . . ?
C37S C39S H39B 109.5 . . ?
C37S C39S H39C 109.5 . . ?
H39B C39S H39C 109.5 . . ?
C37S C39S H39D 109.5 . . ?
H39B C39S H39D 109.5 . . ?
H39C C39S H39D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C8 -0.5(4) . . . . ?
Fe1 N2 N3 C8 169.5(3) . . . . ?
C19 N6 N7 C21 0.0(4) . . . . ?
Fe1 N6 N7 C21 171.6(3) . . . . ?
C32 N10 N11 C34 -1.0(4) . . . . ?
Fe1 N10 N11 C34 167.3(3) . . . . ?
C5 N1 C1 C2 1.0(7) . . . . ?
Fe1 N1 C1 C2 -179.5(4) . . . . ?
N1 C1 C2 C3 0.1(9) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C1 N1 C5 C4 -1.3(6) . . . . ?
Fe1 N1 C5 C4 179.1(4) . . . . ?
C1 N1 C5 C6 -179.9(4) . . . . ?
Fe1 N1 C5 C6 0.5(4) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
N3 N2 C6 C7 0.0(4) . . . . ?
Fe1 N2 C6 C7 -172.4(2) . . . . ?
N3 N2 C6 C5 179.0(3) . . . . ?
Fe1 N2 C6 C5 6.6(4) . . . . ?
N1 C5 C6 N2 -4.5(5) . . . . ?
C4 C5 C6 N2 176.9(4) . . . . ?
N1 C5 C6 C7 174.2(4) . . . . ?
C4 C5 C6 C7 -4.4(7) . . . . ?
N2 C6 C7 C8 0.5(4) . . . . ?
C5 C6 C7 C8 -178.2(4) . . . . ?
N2 N3 C8 C7 0.8(4) . . . . ?
N2 N3 C8 C9 180.0(3) . . . . ?
C6 C7 C8 N3 -0.8(4) . . . . ?
C6 C7 C8 C9 -179.9(4) . . . . ?
N3 C8 C9 C10 138.1(4) . . . . ?
C7 C8 C9 C10 -42.9(6) . . . . ?
N3 C8 C9 C13 -44.0(5) . . . . ?
C7 C8 C9 C13 135.0(4) . . . . ?
C13 C9 C10 C11 1.8(6) . . . . ?
C8 C9 C10 C11 179.8(4) . . . . ?
C9 C10 C11 C12 -2.1(6) . . . . ?
C13 N4 C12 C11 1.4(7) . . . . ?
C10 C11 C12 N4 0.5(7) . . . . ?
C12 N4 C13 C9 -1.7(6) . . . . ?
C10 C9 C13 N4 0.2(6) . . . . ?
C8 C9 C13 N4 -177.8(4) . . . . ?
C18 N5 C14 C15 -2.3(8) . . . . ?
Fe1 N5 C14 C15 172.6(5) . . . . ?
N5 C14 C15 C16 3.7(10) . . . . ?
C14 C15 C16 C17 -1.4(12) . . . . ?
C15 C16 C17 C18 -1.9(11) . . . . ?
C14 N5 C18 C17 -1.2(7) . . . . ?
Fe1 N5 C18 C17 -176.7(4) . . . . ?
C14 N5 C18 C19 176.2(4) . . . . ?
Fe1 N5 C18 C19 0.7(5) . . . . ?
C16 C17 C18 N5 3.3(9) . . . . ?
C16 C17 C18 C19 -173.8(6) . . . . ?
N7 N6 C19 C20 -0.2(5) . . . . ?
Fe1 N6 C19 C20 -173.9(3) . . . . ?
N7 N6 C19 C18 -177.8(4) . . . . ?
Fe1 N6 C19 C18 8.5(5) . . . . ?
N5 C18 C19 N6 -5.9(6) . . . . ?
C17 C18 C19 N6 171.4(5) . . . . ?
N5 C18 C19 C20 177.3(5) . . . . ?
C17 C18 C19 C20 -5.4(9) . . . . ?
N6 C19 C20 C21 0.3(5) . . . . ?
C18 C19 C20 C21 177.2(5) . . . . ?
N6 N7 C21 C20 0.2(5) . . . . ?
N6 N7 C21 C22 179.4(4) . . . . ?
C19 C20 C21 N7 -0.3(5) . . . . ?
C19 C20 C21 C22 -179.4(5) . . . . ?
N7 C21 C22 C26 -43.5(7) . . . . ?
C20 C21 C22 C26 135.4(6) . . . . ?
N7 C21 C22 C23 140.0(5) . . . . ?
C20 C21 C22 C23 -41.0(9) . . . . ?
C26 C22 C23 C24 1.4(10) . . . . ?
C21 C22 C23 C24 177.9(6) . . . . ?
C22 C23 C24 C25 -1.8(12) . . . . ?
C26 N8 C25 C24 1.2(12) . . . . ?
C23 C24 C25 N8 0.5(13) . . . . ?
C25 N8 C26 C22 -1.6(10) . . . . ?
C23 C22 C26 N8 0.4(10) . . . . ?
C21 C22 C26 N8 -176.2(6) . . . . ?
C31 N9 C27 C28 -1.7(6) . . . . ?
Fe1 N9 C27 C28 173.1(4) . . . . ?
N9 C27 C28 C29 2.4(7) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C28 C29 C30 C31 -0.8(8) . . . . ?
C27 N9 C31 C30 -0.4(6) . . . . ?
Fe1 N9 C31 C30 -175.7(3) . . . . ?
C27 N9 C31 C32 176.1(4) . . . . ?
Fe1 N9 C31 C32 0.7(4) . . . . ?
C29 C30 C31 N9 1.6(7) . . . . ?
C29 C30 C31 C32 -174.5(4) . . . . ?
N11 N10 C32 C33 1.1(4) . . . . ?
Fe1 N10 C32 C33 -170.1(3) . . . . ?
N11 N10 C32 C31 -177.6(3) . . . . ?
Fe1 N10 C32 C31 11.2(4) . . . . ?
N9 C31 C32 N10 -7.7(5) . . . . ?
C30 C31 C32 N10 168.7(4) . . . . ?
N9 C31 C32 C33 174.0(4) . . . . ?
C30 C31 C32 C33 -9.5(8) . . . . ?
N10 C32 C33 C34 -0.8(5) . . . . ?
C31 C32 C33 C34 177.5(4) . . . . ?
N10 N11 C34 C33 0.5(4) . . . . ?
N10 N11 C34 C35 177.1(4) . . . . ?
C32 C33 C34 N11 0.2(5) . . . . ?
C32 C33 C34 C35 -175.9(4) . . . . ?
N11 C34 C35 C36 143.1(5) . . . . ?
C33 C34 C35 C36 -41.3(7) . . . . ?
N11 C34 C35 C39 -41.3(6) . . . . ?
C33 C34 C35 C39 134.3(5) . . . . ?
C39 C35 C36 C37 1.2(7) . . . . ?
C34 C35 C36 C37 176.9(5) . . . . ?
C35 C36 C37 C38 -1.4(9) . . . . ?
C36 C37 C38 N12 0.7(11) . . . . ?
C39 N12 C38 C37 0.2(9) . . . . ?
C38 N12 C39 C35 -0.3(7) . . . . ?
C36 C35 C39 N12 -0.3(7) . . . . ?
C34 C35 C39 N12 -176.0(4) . . . . ?
C45 N14 N15 C47 -1.0(5) . . . . ?
Fe2 N14 N15 C47 170.2(4) . . . . ?
C58 N18 N19 C60 -0.7(5) . . . . ?
Fe2 N18 N19 C60 171.5(3) . . . . ?
C71 N22 N23 C73 -1.1(5) . . . . ?
Fe2 N22 N23 C73 171.6(4) . . . . ?
C44 N13 C40 C41 0.5(9) . . . . ?
Fe2 N13 C40 C41 -175.4(5) . . . . ?
N13 C40 C41 C42 -1.1(11) . . . . ?
C40 C41 C42 C43 0.9(11) . . . . ?
C41 C42 C43 C44 -0.3(10) . . . . ?
C40 N13 C44 C43 0.2(8) . . . . ?
Fe2 N13 C44 C43 176.6(4) . . . . ?
C40 N13 C44 C45 -178.0(5) . . . . ?
Fe2 N13 C44 C45 -1.6(5) . . . . ?
C42 C43 C44 N13 -0.3(9) . . . . ?
C42 C43 C44 C45 177.7(6) . . . . ?
N15 N14 C45 C46 1.1(5) . . . . ?
Fe2 N14 C45 C46 -172.3(3) . . . . ?
N15 N14 C45 C44 -179.8(4) . . . . ?
Fe2 N14 C45 C44 6.8(5) . . . . ?
N13 C44 C45 N14 -3.3(6) . . . . ?
C43 C44 C45 N14 178.5(5) . . . . ?
N13 C44 C45 C46 175.5(5) . . . . ?
C43 C44 C45 C46 -2.7(9) . . . . ?
N14 C45 C46 C47 -0.8(5) . . . . ?
C44 C45 C46 C47 -179.7(5) . . . . ?
N14 N15 C47 C46 0.5(5) . . . . ?
N14 N15 C47 C48 179.4(4) . . . . ?
C45 C46 C47 N15 0.1(5) . . . . ?
C45 C46 C47 C48 -178.6(4) . . . . ?
N15 C47 C48 C49 141.5(5) . . . . ?
C46 C47 C48 C49 -39.9(7) . . . . ?
N15 C47 C48 C52 -42.1(6) . . . . ?
C46 C47 C48 C52 136.4(5) . . . . ?
C52 C48 C49 C50 1.2(6) . . . . ?
C47 C48 C49 C50 177.6(4) . . . . ?
C48 C49 C50 C51 -1.5(7) . . . . ?
C52 N16 C51 C50 0.8(6) . . . . ?
C49 C50 C51 N16 0.5(7) . . . . ?
C51 N16 C52 C48 -1.1(6) . . . . ?
C49 C48 C52 N16 0.2(6) . . . . ?
C47 C48 C52 N16 -176.2(4) . . . . ?
C57 N17 C53 C54 -0.9(7) . . . . ?
Fe2 N17 C53 C54 177.5(4) . . . . ?
N17 C53 C54 C55 0.7(8) . . . . ?
C53 C54 C55 C56 0.9(9) . . . . ?
C54 C55 C56 C57 -2.1(10) . . . . ?
C53 N17 C57 C56 -0.3(7) . . . . ?
Fe2 N17 C57 C56 -178.9(4) . . . . ?
C53 N17 C57 C58 178.4(4) . . . . ?
Fe2 N17 C57 C58 -0.3(5) . . . . ?
C55 C56 C57 N17 1.8(9) . . . . ?
C55 C56 C57 C58 -176.7(6) . . . . ?
N19 N18 C58 C59 0.6(5) . . . . ?
Fe2 N18 C58 C59 -173.6(3) . . . . ?
N19 N18 C58 C57 -178.3(4) . . . . ?
Fe2 N18 C58 C57 7.5(5) . . . . ?
N17 C57 C58 N18 -4.7(6) . . . . ?
C56 C57 C58 N18 174.0(5) . . . . ?
N17 C57 C58 C59 176.7(5) . . . . ?
C56 C57 C58 C59 -4.7(9) . . . . ?
N18 C58 C59 C60 -0.3(6) . . . . ?
C57 C58 C59 C60 178.4(5) . . . . ?
N18 N19 C60 C59 0.5(5) . . . . ?
N18 N19 C60 C61 178.4(4) . . . . ?
C58 C59 C60 N19 -0.1(6) . . . . ?
C58 C59 C60 C61 -177.7(5) . . . . ?
N19 C60 C61 C65 -41.7(8) . . . . ?
C59 C60 C61 C65 135.7(7) . . . . ?
N19 C60 C61 C62 142.5(5) . . . . ?
C59 C60 C61 C62 -40.1(8) . . . . ?
C65 C61 C62 C63 1.7(9) . . . . ?
C60 C61 C62 C63 177.7(6) . . . . ?
C61 C62 C63 C64 -2.4(10) . . . . ?
C65 N20 C64 C63 1.5(10) . . . . ?
C62 C63 C64 N20 0.8(11) . . . . ?
C64 N20 C65 C61 -2.2(9) . . . . ?
C62 C61 C65 N20 0.6(9) . . . . ?
C60 C61 C65 N20 -175.3(6) . . . . ?
C70 N21 C66 C67 -0.4(8) . . . . ?
Fe2 N21 C66 C67 179.2(4) . . . . ?
N21 C66 C67 C68 0.0(9) . . . . ?
C66 C67 C68 C69 -0.3(10) . . . . ?
C67 C68 C69 C70 0.9(9) . . . . ?
C66 N21 C70 C69 1.1(8) . . . . ?
Fe2 N21 C70 C69 -178.6(4) . . . . ?
C66 N21 C70 C71 -177.6(5) . . . . ?
Fe2 N21 C70 C71 2.7(6) . . . . ?
C68 C69 C70 N21 -1.4(9) . . . . ?
C68 C69 C70 C71 177.2(6) . . . . ?
N23 N22 C71 C72 0.6(6) . . . . ?
Fe2 N22 C71 C72 -174.1(4) . . . . ?
N23 N22 C71 C70 179.5(4) . . . . ?
Fe2 N22 C71 C70 4.9(6) . . . . ?
N21 C70 C71 N22 -4.9(7) . . . . ?
C69 C70 C71 N22 176.4(5) . . . . ?
N21 C70 C71 C72 173.7(6) . . . . ?
C69 C70 C71 C72 -5.0(10) . . . . ?
N22 C71 C72 C73 0.1(6) . . . . ?
C70 C71 C72 C73 -178.6(6) . . . . ?
N22 N23 C73 C72 1.2(5) . . . . ?
N22 N23 C73 C74 -179.7(4) . . . . ?
C71 C72 C73 N23 -0.7(6) . . . . ?
C71 C72 C73 C74 -179.7(5) . . . . ?
N23 C73 C74 C75 137.0(6) . . . . ?
C72 C73 C74 C75 -44.2(9) . . . . ?
N23 C73 C74 C78 -46.6(7) . . . . ?
C72 C73 C74 C78 132.3(6) . . . . ?
C78 C74 C75 C76 1.2(9) . . . . ?
C73 C74 C75 C76 177.8(6) . . . . ?
C74 C75 C76 C77 -0.2(11) . . . . ?
C78 N24 C77 C76 2.3(9) . . . . ?
C75 C76 C77 N24 -1.6(11) . . . . ?
C77 N24 C78 C74 -1.2(7) . . . . ?
C75 C74 C78 N24 -0.5(8) . . . . ?
C73 C74 C78 N24 -177.0(5) . . . . ?
C84 N26 N27 C86 0.5(12) . . . . ?
Fe3 N26 N27 C86 171.4(9) . . . . ?
C97 N30 N31 C99 -1.4(11) . . . . ?
Fe3 N30 N31 C99 172.5(7) . . . . ?
C110 N34 N35 C112 -1.8(11) . . . . ?
Fe3 N34 N35 C112 173.9(8) . . . . ?
C83 N25 C79 C80 -1(2) . . . . ?
Fe3 N25 C79 C80 -179.8(13) . . . . ?
N25 C79 C80 C81 2(3) . . . . ?
C79 C80 C81 C82 -2(3) . . . . ?
C80 C81 C82 C83 2(2) . . . . ?
C79 N25 C83 C82 0.4(17) . . . . ?
Fe3 N25 C83 C82 179.5(9) . . . . ?
C79 N25 C83 C84 179.4(10) . . . . ?
Fe3 N25 C83 C84 -1.5(11) . . . . ?
C81 C82 C83 N25 -1(2) . . . . ?
C81 C82 C83 C84 -180.0(13) . . . . ?
N27 N26 C84 C85 -0.2(11) . . . . ?
Fe3 N26 C84 C85 -173.5(7) . . . . ?
N27 N26 C84 C83 -178.9(9) . . . . ?
Fe3 N26 C84 C83 7.8(11) . . . . ?
N25 C83 C84 N26 -4.0(13) . . . . ?
C82 C83 C84 N26 175.0(10) . . . . ?
N25 C83 C84 C85 177.6(11) . . . . ?
C82 C83 C84 C85 -3.3(19) . . . . ?
N26 C84 C85 C86 -0.1(12) . . . . ?
C83 C84 C85 C86 178.3(11) . . . . ?
N26 N27 C86 C85 -0.6(13) . . . . ?
N26 N27 C86 C87 178.9(13) . . . . ?
C84 C85 C86 N27 0.4(13) . . . . ?
C84 C85 C86 C87 -179.1(14) . . . . ?
N27 C86 C87 C91 -48(3) . . . . ?
C85 C86 C87 C91 131(2) . . . . ?
N27 C86 C87 C88 137.5(17) . . . . ?
C85 C86 C87 C88 -43(3) . . . . ?
C91 C87 C88 C89 0(3) . . . . ?
C86 C87 C88 C89 174(2) . . . . ?
C87 C88 C89 C90 -1(4) . . . . ?
C91 N28 C90 C89 1(6) . . . . ?
C88 C89 C90 N28 1(6) . . . . ?
C90 N28 C91 C87 -2(5) . . . . ?
C88 C87 C91 N28 2(4) . . . . ?
C86 C87 C91 N28 -173(3) . . . . ?
C96 N29 C92 C93 1.0(18) . . . . ?
Fe3 N29 C92 C93 -179.9(10) . . . . ?
N29 C92 C93 C94 0(2) . . . . ?
C92 C93 C94 C95 -2(2) . . . . ?
C93 C94 C95 C96 1(2) . . . . ?
C92 N29 C96 C95 -1.2(18) . . . . ?
Fe3 N29 C96 C95 179.6(10) . . . . ?
C92 N29 C96 C97 177.4(10) . . . . ?
Fe3 N29 C96 C97 -1.8(13) . . . . ?
C94 C95 C96 N29 0.1(19) . . . . ?
C94 C95 C96 C97 -178.4(12) . . . . ?
N31 N30 C97 C98 1.7(11) . . . . ?
Fe3 N30 C97 C98 -174.0(7) . . . . ?
N31 N30 C97 C96 -177.9(9) . . . . ?
Fe3 N30 C97 C96 6.5(12) . . . . ?
N29 C96 C97 N30 -3.0(14) . . . . ?
C95 C96 C97 N30 175.6(11) . . . . ?
N29 C96 C97 C98 177.6(12) . . . . ?
C95 C96 C97 C98 -4(2) . . . . ?
N30 C97 C98 C99 -1.3(12) . . . . ?
C96 C97 C98 C99 178.1(12) . . . . ?
N30 N31 C99 C98 0.6(12) . . . . ?
N30 N31 C99 C100 179.1(9) . . . . ?
C97 C98 C99 N31 0.4(12) . . . . ?
C97 C98 C99 C100 -177.9(10) . . . . ?
N31 C99 C100 C104 -45.6(15) . . . . ?
C98 C99 C100 C104 132.4(12) . . . . ?
N31 C99 C100 C101 136.2(11) . . . . ?
C98 C99 C100 C101 -45.7(17) . . . . ?
C104 C100 C101 C102 0.5(17) . . . . ?
C99 C100 C101 C102 178.7(11) . . . . ?
C100 C101 C102 C103 -1(2) . . . . ?
C104 N32 C103 C102 1.7(17) . . . . ?
C101 C102 C103 N32 0(2) . . . . ?
C103 N32 C104 C100 -2.2(17) . . . . ?
C101 C100 C104 N32 1.2(17) . . . . ?
C99 C100 C104 N32 -177.0(10) . . . . ?
C109 N33 C105 C106 -1.3(14) . . . . ?
Fe3 N33 C105 C106 -177.0(7) . . . . ?
N33 C105 C106 C107 -0.6(15) . . . . ?
C105 C106 C107 C108 0.9(16) . . . . ?
C106 C107 C108 C109 0.6(16) . . . . ?
C105 N33 C109 C108 2.9(15) . . . . ?
Fe3 N33 C109 C108 179.1(8) . . . . ?
C105 N33 C109 C110 -173.3(9) . . . . ?
Fe3 N33 C109 C110 2.8(11) . . . . ?
C107 C108 C109 N33 -2.6(16) . . . . ?
C107 C108 C109 C110 173.2(10) . . . . ?
N35 N34 C110 C111 2.1(12) . . . . ?
Fe3 N34 C110 C111 -174.6(7) . . . . ?
N35 N34 C110 C109 179.2(9) . . . . ?
Fe3 N34 C110 C109 2.4(12) . . . . ?
N33 C109 C110 N34 -3.4(13) . . . . ?
C108 C109 C110 N34 -179.5(10) . . . . ?
N33 C109 C110 C111 172.9(11) . . . . ?
C108 C109 C110 C111 -3.2(19) . . . . ?
N34 C110 C111 C112 -1.6(13) . . . . ?
C109 C110 C111 C112 -178.0(11) . . . . ?
N34 N35 C112 C111 0.8(12) . . . . ?
N34 N35 C112 C113 -177.4(9) . . . . ?
C110 C111 C112 N35 0.4(12) . . . . ?
C110 C111 C112 C113 178.4(11) . . . . ?
N35 C112 C113 C117 -48.8(15) . . . . ?
C111 C112 C113 C117 133.4(12) . . . . ?
N35 C112 C113 C114 137.1(11) . . . . ?
C111 C112 C113 C114 -40.6(17) . . . . ?
C117 C113 C114 C115 2.8(16) . . . . ?
C112 C113 C114 C115 177.1(10) . . . . ?
C113 C114 C115 C116 -2.8(17) . . . . ?
C117 N36 C116 C115 1.4(16) . . . . ?
C114 C115 C116 N36 0.6(18) . . . . ?
C116 N36 C117 C113 -1.3(15) . . . . ?
C114 C113 C117 N36 -0.8(16) . . . . ?
C112 C113 C117 N36 -174.9(10) . . . . ?
C184 N126 N127 C186 0.4(13) . . . . ?
Fe13 N126 N127 C186 170.3(10) . . . . ?
C197 N130 N131 C199 -0.6(13) . . . . ?
Fe13 N130 N131 C199 169.9(8) . . . . ?
C210 N134 N135 C212 -1.8(14) . . . . ?
Fe13 N134 N135 C212 169.6(10) . . . . ?
C183 N125 C179 C180 2.5(15) . . . . ?
Fe13 N125 C179 C180 179.3(9) . . . . ?
N125 C179 C180 C181 -1.4(19) . . . . ?
C179 C180 C181 C182 1(2) . . . . ?
C180 C181 C182 C183 -1.9(18) . . . . ?
C179 N125 C183 C182 -3.5(15) . . . . ?
Fe13 N125 C183 C182 179.3(8) . . . . ?
C179 N125 C183 C184 177.7(9) . . . . ?
Fe13 N125 C183 C184 0.4(11) . . . . ?
C181 C182 C183 N125 3.2(16) . . . . ?
C181 C182 C183 C184 -178.1(11) . . . . ?
N127 N126 C184 C185 -0.3(12) . . . . ?
Fe13 N126 C184 C185 -172.8(8) . . . . ?
N127 N126 C184 C183 -179.3(9) . . . . ?
Fe13 N126 C184 C183 8.2(12) . . . . ?
N125 C183 C184 N126 -5.5(13) . . . . ?
C182 C183 C184 N126 175.7(10) . . . . ?
N125 C183 C184 C185 175.9(12) . . . . ?
C182 C183 C184 C185 -3(2) . . . . ?
N126 C184 C185 C186 0.1(14) . . . . ?
C183 C184 C185 C186 178.8(13) . . . . ?
N126 N127 C186 C185 -0.3(16) . . . . ?
N126 N127 C186 C187 176.9(15) . . . . ?
C184 C185 C186 N127 0.1(15) . . . . ?
C184 C185 C186 C187 -176.9(16) . . . . ?
N127 C186 C187 C191 -45(3) . . . . ?
C185 C186 C187 C191 131(2) . . . . ?
N127 C186 C187 C188 134(2) . . . . ?
C185 C186 C187 C188 -49(3) . . . . ?
C191 C187 C188 C189 0(4) . . . . ?
C186 C187 C188 C189 -179(2) . . . . ?
C187 C188 C189 C190 -1(4) . . . . ?
C191 N128 C190 C189 -1(6) . . . . ?
C188 C189 C190 N128 2(6) . . . . ?
C190 N128 C191 C187 0(6) . . . . ?
C188 C187 C191 N128 0(5) . . . . ?
C186 C187 C191 N128 180(3) . . . . ?
C196 N129 C192 C193 -3(2) . . . . ?
Fe13 N129 C192 C193 173.7(11) . . . . ?
N129 C192 C193 C194 7(2) . . . . ?
C192 C193 C194 C195 -6(2) . . . . ?
C193 C194 C195 C196 2(2) . . . . ?
C192 N129 C196 C195 -1(2) . . . . ?
Fe13 N129 C196 C195 -178.4(10) . . . . ?
C192 N129 C196 C197 178.4(12) . . . . ?
Fe13 N129 C196 C197 1.1(14) . . . . ?
C194 C195 C196 N129 2(2) . . . . ?
C194 C195 C196 C197 -177.9(12) . . . . ?
N131 N130 C197 C198 0.1(13) . . . . ?
Fe13 N130 C197 C198 -172.5(8) . . . . ?
N131 N130 C197 C196 -177.9(10) . . . . ?
Fe13 N130 C197 C196 9.5(14) . . . . ?
N129 C196 C197 N130 -6.7(15) . . . . ?
C195 C196 C197 N130 172.9(11) . . . . ?
N129 C196 C197 C198 175.8(12) . . . . ?
C195 C196 C197 C198 -5(2) . . . . ?
N130 C197 C198 C199 0.4(13) . . . . ?
C196 C197 C198 C199 178.0(12) . . . . ?
N130 N131 C199 C198 0.9(12) . . . . ?
N130 N131 C199 C200 178.9(10) . . . . ?
C197 C198 C199 N131 -0.8(11) . . . . ?
C197 C198 C199 C200 -178.6(10) . . . . ?
N131 C199 C200 C201 137.3(11) . . . . ?
C198 C199 C200 C201 -45.2(17) . . . . ?
N131 C199 C200 C204 -45.5(15) . . . . ?
C198 C199 C200 C204 131.9(12) . . . . ?
C204 C200 C201 C202 1.0(18) . . . . ?
C199 C200 C201 C202 178.1(11) . . . . ?
C200 C201 C202 C203 -1.7(19) . . . . ?
C204 N132 C203 C202 0.3(17) . . . . ?
C201 C202 C203 N132 1.1(19) . . . . ?
C203 N132 C204 C200 -1.1(17) . . . . ?
C201 C200 C204 N132 0.4(17) . . . . ?
C199 C200 C204 N132 -176.8(10) . . . . ?
C209 N133 C205 C206 1.5(19) . . . . ?
Fe13 N133 C205 C206 -178.2(10) . . . . ?
N133 C205 C206 C207 0(2) . . . . ?
C205 C206 C207 C208 -1(3) . . . . ?
C206 C207 C208 C209 0(3) . . . . ?
C205 N133 C209 C208 -3(2) . . . . ?
Fe13 N133 C209 C208 177.1(12) . . . . ?
C205 N133 C209 C210 177.1(11) . . . . ?
Fe13 N133 C209 C210 -3.2(15) . . . . ?
C207 C208 C209 N133 2(2) . . . . ?
C207 C208 C209 C210 -178.0(15) . . . . ?
N135 N134 C210 C211 2.5(15) . . . . ?
Fe13 N134 C210 C211 -171.1(9) . . . . ?
N135 N134 C210 C209 -176.6(11) . . . . ?
Fe13 N134 C210 C209 9.8(15) . . . . ?
N133 C209 C210 N134 -4.1(18) . . . . ?
C208 C209 C210 N134 175.5(14) . . . . ?
N133 C209 C210 C211 177.0(15) . . . . ?
C208 C209 C210 C211 -3(3) . . . . ?
N134 C210 C211 C212 -2.2(16) . . . . ?
C209 C210 C211 C212 176.7(15) . . . . ?
C210 C211 C212 N135 1.0(15) . . . . ?
C210 C211 C212 C213 -176.8(13) . . . . ?
N134 N135 C212 C211 0.5(14) . . . . ?
N134 N135 C212 C213 178.5(11) . . . . ?
C211 C212 C213 C217 135.8(15) . . . . ?
N135 C212 C213 C217 -41.6(18) . . . . ?
C211 C212 C213 C214 -37(2) . . . . ?
N135 C212 C213 C214 145.3(12) . . . . ?
C217 C213 C214 C215 2.8(19) . . . . ?
C212 C213 C214 C215 176.1(13) . . . . ?
C213 C214 C215 C216 -4(2) . . . . ?
C217 N136 C216 C215 -1(2) . . . . ?
C214 C215 C216 N136 3(2) . . . . ?
C216 N136 C217 C213 -0.1(19) . . . . ?
C214 C213 C217 N136 -0.7(19) . . . . ?
C212 C213 C217 N136 -174.0(12) . . . . ?
C123 N38 N39 C125 -1.2(10) . . . . ?
Fe4 N38 N39 C125 171.0(7) . . . . ?
C136 N42 N43 C138 -1.3(9) . . . . ?
Fe4 N42 N43 C138 172.2(7) . . . . ?
C149 N46 N47 C151 1.3(11) . . . . ?
Fe4 N46 N47 C151 168.3(8) . . . . ?
C122 N37 C118 C119 1.0(12) . . . . ?
Fe4 N37 C118 C119 178.2(7) . . . . ?
N37 C118 C119 C120 -0.6(14) . . . . ?
C118 C119 C120 C121 0.6(14) . . . . ?
C119 C120 C121 C122 -0.9(14) . . . . ?
C118 N37 C122 C121 -1.4(12) . . . . ?
Fe4 N37 C122 C121 -179.0(7) . . . . ?
C118 N37 C122 C123 179.5(7) . . . . ?
Fe4 N37 C122 C123 1.9(9) . . . . ?
C120 C121 C122 N37 1.4(13) . . . . ?
C120 C121 C122 C123 -179.6(8) . . . . ?
N39 N38 C123 C124 0.4(10) . . . . ?
Fe4 N38 C123 C124 -173.7(6) . . . . ?
N39 N38 C123 C122 -179.2(7) . . . . ?
Fe4 N38 C123 C122 6.7(9) . . . . ?
N37 C122 C123 N38 -5.5(10) . . . . ?
C121 C122 C123 N38 175.3(8) . . . . ?
N37 C122 C123 C124 175.0(9) . . . . ?
C121 C122 C123 C124 -4.1(15) . . . . ?
N38 C123 C124 C125 0.5(10) . . . . ?
C122 C123 C124 C125 180.0(9) . . . . ?
N38 N39 C125 C124 1.5(10) . . . . ?
N38 N39 C125 C126 177.2(9) . . . . ?
C123 C124 C125 N39 -1.2(10) . . . . ?
C123 C124 C125 C126 -176.6(9) . . . . ?
N39 C125 C126 C130 -43.6(15) . . . . ?
C124 C125 C126 C130 131.1(11) . . . . ?
N39 C125 C126 C127 141.4(10) . . . . ?
C124 C125 C126 C127 -43.8(16) . . . . ?
C130 C126 C127 C128 1.7(17) . . . . ?
C125 C126 C127 C128 176.9(11) . . . . ?
C126 C127 C128 C129 -2.3(18) . . . . ?
C130 N40 C129 C128 0.2(18) . . . . ?
C127 C128 C129 N40 1.3(19) . . . . ?
C129 N40 C130 C126 -0.7(17) . . . . ?
C127 C126 C130 N40 -0.2(17) . . . . ?
C125 C126 C130 N40 -175.3(10) . . . . ?
C135 N41 C131 C132 -0.8(15) . . . . ?
Fe4 N41 C131 C132 178.6(9) . . . . ?
N41 C131 C132 C133 -1.1(19) . . . . ?
C131 C132 C133 C134 2(2) . . . . ?
C132 C133 C134 C135 -0.3(19) . . . . ?
C131 N41 C135 C134 2.3(14) . . . . ?
Fe4 N41 C135 C134 -177.2(8) . . . . ?
C131 N41 C135 C136 -179.6(8) . . . . ?
Fe4 N41 C135 C136 0.9(11) . . . . ?
C133 C134 C135 N41 -1.7(17) . . . . ?
C133 C134 C135 C136 -179.6(11) . . . . ?
N43 N42 C136 C137 1.5(10) . . . . ?
Fe4 N42 C136 C137 -173.6(6) . . . . ?
N43 N42 C136 C135 -178.9(8) . . . . ?
Fe4 N42 C136 C135 6.0(10) . . . . ?
N41 C135 C136 N42 -4.4(12) . . . . ?
C134 C135 C136 N42 173.7(9) . . . . ?
N41 C135 C136 C137 175.1(10) . . . . ?
C134 C135 C136 C137 -6.8(18) . . . . ?
N42 C136 C137 C138 -1.2(11) . . . . ?
C135 C136 C137 C138 179.3(10) . . . . ?
N42 N43 C138 C137 0.5(10) . . . . ?
N42 N43 C138 C139 178.6(8) . . . . ?
C136 C137 C138 N43 0.4(10) . . . . ?
C136 C137 C138 C139 -177.4(10) . . . . ?
N43 C138 C139 C140 141.0(10) . . . . ?
C137 C138 C139 C140 -41.4(16) . . . . ?
N43 C138 C139 C143 -42.5(14) . . . . ?
C137 C138 C139 C143 135.0(12) . . . . ?
C143 C139 C140 C141 2.8(16) . . . . ?
C138 C139 C140 C141 179.4(10) . . . . ?
C139 C140 C141 C142 -2.6(17) . . . . ?
C143 N44 C142 C141 2.8(18) . . . . ?
C140 C141 C142 N44 -0.4(18) . . . . ?
C142 N44 C143 C139 -2.6(17) . . . . ?
C140 C139 C143 N44 -0.2(15) . . . . ?
C138 C139 C143 N44 -176.8(10) . . . . ?
C148 N45 C144 C145 0.6(15) . . . . ?
Fe4 N45 C144 C145 -174.8(8) . . . . ?
N45 C144 C145 C146 -2.5(17) . . . . ?
C144 C145 C146 C147 2.1(18) . . . . ?
C145 C146 C147 C148 0.1(17) . . . . ?
C144 N45 C148 C147 1.7(14) . . . . ?
Fe4 N45 C148 C147 177.7(8) . . . . ?
C144 N45 C148 C149 -177.8(9) . . . . ?
Fe4 N45 C148 C149 -1.8(10) . . . . ?
C146 C147 C148 N45 -2.0(16) . . . . ?
C146 C147 C148 C149 177.3(10) . . . . ?
N47 N46 C149 C150 -0.7(11) . . . . ?
Fe4 N46 C149 C150 -170.9(7) . . . . ?
N47 N46 C149 C148 179.5(8) . . . . ?
Fe4 N46 C149 C148 9.3(11) . . . . ?
N45 C148 C149 N46 -4.9(13) . . . . ?
C147 C148 C149 N46 175.7(10) . . . . ?
N45 C148 C149 C150 175.3(10) . . . . ?
C147 C148 C149 C150 -4.1(18) . . . . ?
N46 C149 C150 C151 -0.2(12) . . . . ?
C148 C149 C150 C151 179.6(11) . . . . ?
N46 N47 C151 C150 -1.5(12) . . . . ?
N46 N47 C151 C152 -179.0(10) . . . . ?
C149 C150 C151 N47 1.0(12) . . . . ?
C149 C150 C151 C152 178.3(12) . . . . ?
N47 C151 C152 C153 143.0(15) . . . . ?
C150 C151 C152 C153 -34(2) . . . . ?
N47 C151 C152 C156 -47(2) . . . . ?
C150 C151 C152 C156 136.4(18) . . . . ?
C156 C152 C153 C154 7(2) . . . . ?
C151 C152 C153 C154 177.7(14) . . . . ?
C152 C153 C154 C155 -9(3) . . . . ?
C156 N48 C155 C154 -3(4) . . . . ?
C153 C154 C155 N48 8(3) . . . . ?
C155 N48 C156 C152 1(4) . . . . ?
C153 C152 C156 N48 -3(3) . . . . ?
C151 C152 C156 N48 -174(2) . . . . ?
C223 N138 N139 C225 0.9(12) . . . . ?
Fe14 N138 N139 C225 171.5(8) . . . . ?
C236 N142 N143 C238 -1.5(10) . . . . ?
Fe14 N142 N143 C238 167.4(7) . . . . ?
C249 N146 N147 C251 0.0(13) . . . . ?
Fe14 N146 N147 C251 168.9(10) . . . . ?
C222 N137 C218 C219 3.7(18) . . . . ?
Fe14 N137 C218 C219 -174.1(10) . . . . ?
N137 C218 C219 C220 -2(2) . . . . ?
C218 C219 C220 C221 0(3) . . . . ?
C219 C220 C221 C222 0(3) . . . . ?
C218 N137 C222 C221 -3(2) . . . . ?
Fe14 N137 C222 C221 174.9(12) . . . . ?
C218 N137 C222 C223 179.7(10) . . . . ?
Fe14 N137 C222 C223 -2.3(15) . . . . ?
C220 C221 C222 N137 1(3) . . . . ?
C220 C221 C222 C223 177.9(17) . . . . ?
N139 N138 C223 C224 -0.3(13) . . . . ?
Fe14 N138 C223 C224 -173.1(8) . . . . ?
N139 N138 C223 C222 179.4(10) . . . . ?
Fe14 N138 C223 C222 6.6(14) . . . . ?
N137 C222 C223 N138 -2.7(17) . . . . ?
C221 C222 C223 N138 -179.8(15) . . . . ?
N137 C222 C223 C224 176.8(14) . . . . ?
C221 C222 C223 C224 0(3) . . . . ?
N138 C223 C224 C225 -0.4(15) . . . . ?
C222 C223 C224 C225 180.0(15) . . . . ?
N138 N139 C225 C224 -1.1(13) . . . . ?
N138 N139 C225 C226 176.9(11) . . . . ?
C223 C224 C225 N139 0.9(14) . . . . ?
C223 C224 C225 C226 -176.8(14) . . . . ?
N139 C225 C226 C227 144.1(13) . . . . ?
C224 C225 C226 C227 -38(2) . . . . ?
N139 C225 C226 C230 -39.8(18) . . . . ?
C224 C225 C226 C230 137.7(15) . . . . ?
C230 C226 C227 C228 2(2) . . . . ?
C225 C226 C227 C228 178.3(13) . . . . ?
C226 C227 C228 C229 -2(2) . . . . ?
C230 N140 C229 C228 0(2) . . . . ?
C227 C228 C229 N140 0(2) . . . . ?
C229 N140 C230 C226 0.1(19) . . . . ?
C227 C226 C230 N140 -1.3(19) . . . . ?
C225 C226 C230 N140 -177.5(12) . . . . ?
C235 N141 C231 C232 -1.6(15) . . . . ?
Fe14 N141 C231 C232 177.0(8) . . . . ?
N141 C231 C232 C233 1.5(17) . . . . ?
C231 C232 C233 C234 -2.0(17) . . . . ?
C232 C233 C234 C235 2.6(16) . . . . ?
C231 N141 C235 C234 2.3(14) . . . . ?
Fe14 N141 C235 C234 -176.6(7) . . . . ?
C231 N141 C235 C236 -178.8(8) . . . . ?
Fe14 N141 C235 C236 2.3(10) . . . . ?
C233 C234 C235 N141 -2.8(15) . . . . ?
C233 C234 C235 C236 178.4(10) . . . . ?
N143 N142 C236 C237 2.2(10) . . . . ?
Fe14 N142 C236 C237 -169.5(6) . . . . ?
N143 N142 C236 C235 179.1(7) . . . . ?
Fe14 N142 C236 C235 7.4(10) . . . . ?
N141 C235 C236 N142 -6.2(12) . . . . ?
C234 C235 C236 N142 172.6(9) . . . . ?
N141 C235 C236 C237 169.9(10) . . . . ?
C234 C235 C236 C237 -11.3(17) . . . . ?
N142 C236 C237 C238 -2.0(11) . . . . ?
C235 C236 C237 C238 -178.2(10) . . . . ?
N142 N143 C238 C237 0.3(10) . . . . ?
N142 N143 C238 C239 177.8(9) . . . . ?
C236 C237 C238 N143 1.0(10) . . . . ?
C236 C237 C238 C239 -176.2(10) . . . . ?
N143 C238 C239 C243 -40.8(14) . . . . ?
C237 C238 C239 C243 136.1(11) . . . . ?
N143 C238 C239 C240 144.7(9) . . . . ?
C237 C238 C239 C240 -38.5(15) . . . . ?
C243 C239 C240 C241 2.7(14) . . . . ?
C238 C239 C240 C241 177.5(9) . . . . ?
C239 C240 C241 C242 -2.0(15) . . . . ?
C243 N144 C242 C241 1.9(17) . . . . ?
C240 C241 C242 N144 -0.3(17) . . . . ?
C242 N144 C243 C239 -1.1(17) . . . . ?
C240 C239 C243 N144 -1.1(15) . . . . ?
C238 C239 C243 N144 -175.8(10) . . . . ?
C248 N145 C244 C245 1.0(16) . . . . ?
Fe14 N145 C244 C245 -178.3(9) . . . . ?
N145 C244 C245 C246 0.2(19) . . . . ?
C244 C245 C246 C247 -1.4(19) . . . . ?
C245 C246 C247 C248 1.3(17) . . . . ?
C244 N145 C248 C247 -1.0(15) . . . . ?
Fe14 N145 C248 C247 178.3(8) . . . . ?
C244 N145 C248 C249 177.4(9) . . . . ?
Fe14 N145 C248 C249 -3.2(11) . . . . ?
C246 C247 C248 N145 -0.1(16) . . . . ?
C246 C247 C248 C249 -178.4(10) . . . . ?
N147 N146 C249 C250 -0.1(12) . . . . ?
Fe14 N146 C249 C250 -172.1(7) . . . . ?
N147 N146 C249 C248 -176.9(9) . . . . ?
Fe14 N146 C249 C248 11.1(12) . . . . ?
N145 C248 C249 N146 -5.0(13) . . . . ?
C247 C248 C249 N146 173.4(10) . . . . ?
N145 C248 C249 C250 179.1(11) . . . . ?
C247 C248 C249 C250 -2.4(19) . . . . ?
N146 C249 C250 C251 0.2(13) . . . . ?
C248 C249 C250 C251 176.2(12) . . . . ?
N146 N147 C251 C250 0.2(14) . . . . ?
N146 N147 C251 C252 177.4(12) . . . . ?
C249 C250 C251 N147 -0.2(14) . . . . ?
C249 C250 C251 C252 -177.3(13) . . . . ?
N147 C251 C252 C253 140.9(18) . . . . ?
C250 C251 C252 C253 -42(2) . . . . ?
N147 C251 C252 C256 -40(2) . . . . ?
C250 C251 C252 C256 137(2) . . . . ?
C256 C252 C253 C254 -8(3) . . . . ?
C251 C252 C253 C254 171.7(17) . . . . ?
C252 C253 C254 C255 10(3) . . . . ?
C256 N148 C255 C254 5(4) . . . . ?
C253 C254 C255 N148 -9(4) . . . . ?
C255 N148 C256 C252 -1(4) . . . . ?
C253 C252 C256 N148 3(4) . . . . ?
C251 C252 C256 N148 -177(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
N3 H3B N28^a 0.88 2.07 2.85(3) 146.1 . yes
N7 H7B N16 0.88 2.04 2.816(5) 147.4 . yes
N11 H11B N48^a 0.88 2.00 2.749(19) 141.9 . yes
N15 H15B N44^a 0.88 2.08 2.884(12) 150.6 . yes
N19 H19A N32^a 0.88 2.29 3.083(15) 150.0 . yes
N23 H23B N4 0.88 2.00 2.776(5) 147.0 . yes
N27^a H27E^a N24 0.88 2.11 2.908(12) 149.6 . yes
N31^a H31A^a N40^a 0.88 2.05 2.792(16) 141.2 . yes
N35^a H35D^a N12 0.88 1.82 2.606(10) 147.0 . yes
N39^a H39E^a N20 0.88 2.29 3.075(11) 149.3 . yes
N43^a H43B^a N8 0.88 2.05 2.800(8) 143.0 . yes
N47^a H47A^a N36^a 0.88 1.97 2.722(14) 143.2 . yes

_refine_diff_density_max         1.591
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_Fe4Td_200K
_database_code_depnum_ccdc_archive 'CCDC 2334715'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'8(C39 H30 Fe N12), 3(Cl4 Fe), 13(B F4), 23(C3 H6 O)'
_chemical_formula_sum            'C381 H378 B13 Cl12 F52 Fe11 N96 O23'
_chemical_formula_weight         8838.1

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
B B 0.0017 0.0007
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0065 0.0035
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 0.0109
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Cl Cl 0.1549 0.1679
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.41(2)
_cell_length_b                   39.35(2)
_cell_length_c                   33.45(2)
_cell_angle_alpha                90
_cell_angle_beta                 128.243(10)
_cell_angle_gamma                90
_cell_volume                     42818(41)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5338
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      10.43

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             18056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            386850
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.590
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_full        25.070
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.850
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.850
_reflns_number_total             29962
_reflns_number_gt                24928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;All non-hydrogens were refined anisotropically. Two of the four [FeL3]
 complexes showed significant disorder and were eventually refined
 fully disordered over two positions with relative occupancies refining
 to 0.528:0.472 and 0.532:0.468 respectively for Fe3:Fe13 and Fe4:Fe14. 
 The FeCl4 anion sitting on a special position also shows disorder with
 one of the two unique Cl disordered over two positions with relative
 occupancies refining to 0.909:0.091 for Cl5A and Cl5B. All these 
 disordered moieties were refined with displacement parameters restraints
 (SIMU/DELU).
 The BF4 anions and lattice acetone molecules also showed significant 
 thermal disorder and were refined with 1,2 and 1,3 distance restraints (and
 A FLAT instruction for most acetones) as well as displacement parameters 
 restraints (SIMU/DELU). 
 Hydrogens were placed geometrically on their carrier atom, even those on the
 pyrazole N atoms (AFIX 43). 
 Although a relatively large number of lattice acetone molecule could be 
 localised, at the end of the refinement there remained a portion of 
 the cell with only weak electron density peaks that could not be modelled as 
 lattice acetone. The void space was therefore analysed and taken into 
 account with PLATON/SQUEEZE that identified four voids of 942 cubic angstroms
 and four voids 0f 491 cubic angstroms per cell, with respectively 221 and
 107 electrons in each void. These figures are reasonable for respectively
 7.5 and 3.5 diffuse acetone molecule per void, thus 36 per cell
 and 11 per formula unit. The formula therefore includes 11
 additional acetones, in agreement with the structure at 100K.

# SQUEEZE RESULTS (Version = 230523)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.304  0.750       942       221 ' '
   2  0.000  0.233  0.250       492       107 ' '
   3  0.000  0.696  0.250       944       221 ' '
   4  0.000  0.767  0.750       491       107 ' '
   5  0.053  0.459  0.482         7         1 ' '
   6  0.053  0.541  0.982         7         1 ' '
   7  0.500  0.196  0.250       944       221 ' '
   8  0.500  0.804  0.750       942       221 ' '
   9  0.500  0.267  0.750       491       107 ' '
  10  0.500  0.733  0.250       492       107 ' '
  11  0.447  0.041  0.518         7         1 ' '
  12  0.447  0.959  0.018         7         1 ' '
  13  0.553  0.041  0.982         7         1 ' '
  14  0.553  0.959  0.482         7         1 ' '
  15  0.947  0.459  0.018         7         1 ' '
  16  0.947  0.541  0.518         7         1 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?,SQUEEZE
;

_vrf_PLAT029_Fe4Td_200K          
;
PROBLEM:  _diffrn_measured_fraction_theta_full value Low .      0.850 Why?     
RESPONSE: Most likely this is due to a cusp of data missing resulting from
the crystal centering getting worse throughout the measurement, as
visually seen on optical images of the crystal. We hypothetized that the
origin is a mechanical drift, possibly on the goniometer head, as it remained
upon re-centering the crystal. The same effect was also observed during the
Previous dataset aquired on the same crystal at 275K, but not for the
posterior dataset at 100K. Because they are part of a study done on the 
same crystal (300K, 275K, 200K, 100K) we still consider the present data
are useful, despite the poor completeness.
;

_vrf_THETM01_Fe4Td_200K          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5814      
RESPONSE: Crystals were relatively weakly diffracting, likely in part due
to a portion of the cell being occupied by diffuse lattice solvent.
Note that the crystal was protected from ambient atmosphere with a
Mitegen polyester tube with little solvent, to prevent loss of these
lattice acetone molecule. The present data were cut 
at 0.86 angstrom resolution as then I/sigma(I) was below 3.6 and Rmerge
above 40%. This results in poor values of theta_max and theta_full, as
well as relatively poor data over parameters ratio.
;

_vrf_PLAT911_Fe4Td_200K          
;
PROBLEM:  Missing FCF Refl Between Thmin & STh/L=    0.581       5289 Report     
RESPONSE: A portion of the cell with only weak electron density peaks
was analysed and taken into account with PLATON/SQUEEZE that identified four
voids of 942 cubic angstroms and four voids 0f 491 cubic angstroms per cell,
with respectively 221 and 107 electrons in each void. These figures are 
reasonable for respectively 7.5 and 3.5 diffuse acetone molecule per void, 
thus 36 per cell and 11 per formula unit, in agreement with the structure at 
100 K. The formula (and density, mu) therefore includes these additional 
diffuse acetone molecules, resulting in a discrepancy with the formula 
(and density, mu) calculated on basis of the atom list.
;

_vrf_FORMU01_Fe4Td_200K          
;
PROBLEM:  Difference between formula and atom_site contents detected.      
RESPONSE: A portion of the cell with only weak electron density peaks
was analysed and taken into account with PLATON/SQUEEZE that identified four
voids of 942 cubic angstroms and four voids 0f 491 cubic angstroms per cell,
with respectively 221 and 107 electrons in each void. These figures are 
reasonable for respectively 7.5 and 3.5 diffuse acetone molecule per void, 
thus 36 per cell and 11 per formula unit, in agreement with the structure at 
100 K. The formula (and density, mu) therefore includes these additional 
diffuse acetone molecules, resulting in a discrepancy with the formula 
(and density, mu) calculated on basis of the atom list.
;

_vrf_CELLZ01_Fe4Td_200K          
;
PROBLEM:  Difference between formula and atom_site contents detected.      
RESPONSE: A portion of the cell with only weak electron density peaks
was analysed and taken into account with PLATON/SQUEEZE that identified four
voids of 942 cubic angstroms and four voids 0f 491 cubic angstroms per cell,
with respectively 221 and 107 electrons in each void. These figures are 
reasonable for respectively 7.5 and 3.5 diffuse acetone molecule per void, 
thus 36 per cell and 11 per formula unit, in agreement with the structure at 
100 K. The formula (and density, mu) therefore includes these additional 
diffuse acetone molecules, resulting in a discrepancy with the formula 
(and density, mu) calculated on basis of the atom list.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+516.7335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29962
_refine_ls_number_parameters     3447
_refine_ls_number_restraints     5201
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.1214
_refine_ls_wR_factor_ref         0.2987
_refine_ls_wR_factor_gt          0.2927
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.90905(3) 0.51907(2) 0.80953(4) 0.0392(2) Uani 1 1 d . . . . .
N1 N 0.9625(2) 0.54029(16) 0.8331(3) 0.0523(17) Uani 1 1 d . . . . .
N2 N 0.91473(18) 0.55383(14) 0.8562(2) 0.0389(13) Uani 1 1 d . . . . .
N3 N 0.89513(18) 0.56314(14) 0.8747(2) 0.0367(13) Uani 1 1 d . . . . .
H3A H 0.870850 0.555370 0.863279 0.044 Uiso 1 1 calc R U . . .
N4 N 0.8460(2) 0.62489(18) 0.9339(3) 0.0530(16) Uani 1 1 d . . . . .
N5 N 0.9057(2) 0.48738(16) 0.7597(3) 0.0530(17) Uani 1 1 d . . . . .
N6 N 0.87988(19) 0.54853(14) 0.7487(2) 0.0404(13) Uani 1 1 d . . . . .
N7 N 0.86527(19) 0.58050(14) 0.7362(2) 0.0371(13) Uani 1 1 d . . . . .
H7A H 0.864159 0.594149 0.756124 0.045 Uiso 1 1 calc R U . . .
N8 N 0.7879(3) 0.66833(19) 0.6460(3) 0.0610(17) Uani 1 1 d . U . . .
N9 N 0.9365(2) 0.48555(17) 0.8682(3) 0.0496(16) Uani 1 1 d . . . . .
N10 N 0.86002(19) 0.49650(15) 0.7936(2) 0.0388(13) Uani 1 1 d . . . . .
N11 N 0.81844(19) 0.49763(15) 0.7554(2) 0.0399(13) Uani 1 1 d . . . . .
H11A H 0.805634 0.513111 0.731215 0.048 Uiso 1 1 calc R U . . .
N12 N 0.6873(2) 0.4921(2) 0.6806(3) 0.0624(19) Uani 1 1 d . . . . .
C1 C 0.9847(3) 0.5315(2) 0.8170(4) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.974402 0.514192 0.791958 0.072 Uiso 1 1 calc R U . . .
C2 C 1.0222(3) 0.5471(3) 0.8362(6) 0.084(4) Uani 1 1 d . . . . .
H2A H 1.037323 0.540636 0.824708 0.101 Uiso 1 1 calc R U . . .
C3 C 1.0367(4) 0.5728(3) 0.8733(6) 0.085(4) Uani 1 1 d . . . . .
H3B H 1.061824 0.584145 0.886745 0.102 Uiso 1 1 calc R U . . .
C4 C 1.0141(3) 0.5817(3) 0.8907(5) 0.079(3) Uani 1 1 d . . . . .
H4B H 1.023855 0.598404 0.916387 0.095 Uiso 1 1 calc R U . . .
C5 C 0.9770(2) 0.5651(2) 0.8685(3) 0.0502(19) Uani 1 1 d . . . . .
C6 C 0.9504(2) 0.57196(18) 0.8831(3) 0.0467(18) Uani 1 1 d . . . . .
C7 C 0.9542(2) 0.59227(18) 0.9208(3) 0.0433(16) Uani 1 1 d . . . . .
H7B H 0.976239 0.606717 0.945355 0.052 Uiso 1 1 calc R U . . .
C8 C 0.9169(2) 0.58565(17) 0.9128(3) 0.0400(16) Uani 1 1 d . . . . .
C9 C 0.9020(3) 0.60031(18) 0.9393(3) 0.0437(17) Uani 1 1 d . . . . .
C10 C 0.9288(3) 0.6053(2) 0.9931(3) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.956976 0.599180 1.012719 0.062 Uiso 1 1 calc R U . . .
C11 C 0.9134(3) 0.6191(2) 1.0168(4) 0.061(2) Uani 1 1 d . . . . .
H11B H 0.930591 0.621892 1.052690 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8716(3) 0.6287(2) 0.9858(4) 0.060(2) Uani 1 1 d . . . . .
H12E H 0.860832 0.638126 1.001525 0.072 Uiso 1 1 calc R U . . .
C13 C 0.8608(3) 0.61092(19) 0.9124(3) 0.0470(18) Uani 1 1 d . . . . .
H13A H 0.842578 0.607799 0.876529 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9161(4) 0.4536(2) 0.7678(5) 0.068(3) Uani 1 1 d . . . . .
H14A H 0.928743 0.443836 0.800386 0.081 Uiso 1 1 calc R U . . .
C15 C 0.9081(5) 0.4334(3) 0.7282(6) 0.098(4) Uani 1 1 d . U . . .
H15A H 0.913694 0.409752 0.733780 0.118 Uiso 1 1 calc R U . . .
C16 C 0.8922(6) 0.4470(3) 0.6807(6) 0.108(4) Uani 1 1 d . U . . .
H16A H 0.889033 0.433583 0.654862 0.130 Uiso 1 1 calc R U . . .
C17 C 0.8809(4) 0.4821(3) 0.6727(5) 0.081(3) Uani 1 1 d . . . . .
H17A H 0.868621 0.492603 0.640644 0.098 Uiso 1 1 calc R U . . .
C18 C 0.8885(3) 0.5004(2) 0.7134(4) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.8755(3) 0.5361(2) 0.7074(3) 0.0477(18) Uani 1 1 d . . . . .
C20 C 0.8583(3) 0.5605(2) 0.6686(3) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.852035 0.558182 0.636173 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8523(2) 0.58929(19) 0.6886(3) 0.0429(17) Uani 1 1 d . . . . .
C22 C 0.8338(3) 0.6223(2) 0.6642(3) 0.0468(18) Uani 1 1 d . . . . .
C23 C 0.8433(3) 0.6388(2) 0.6353(4) 0.069(2) Uani 1 1 d . U . . .
H23A H 0.861854 0.628435 0.631239 0.082 Uiso 1 1 calc R U . . .
C24 C 0.8260(4) 0.6697(3) 0.6128(5) 0.075(2) Uani 1 1 d . U . . .
H24A H 0.832363 0.681167 0.593472 0.090 Uiso 1 1 calc R U . . .
C25 C 0.7982(4) 0.6837(3) 0.6198(4) 0.073(2) Uani 1 1 d . U . . .
H25A H 0.786348 0.705220 0.604969 0.088 Uiso 1 1 calc R U . . .
C26 C 0.8064(3) 0.6380(2) 0.6688(3) 0.0534(19) Uani 1 1 d . U . . .
H26A H 0.800127 0.627160 0.688602 0.064 Uiso 1 1 calc R U . . .
C27 C 0.9770(3) 0.4844(2) 0.9102(4) 0.057(2) Uani 1 1 d . . . . .
H27A H 0.995747 0.499057 0.911334 0.069 Uiso 1 1 calc R U . . .
C28 C 0.9921(3) 0.4628(3) 0.9514(5) 0.088(4) Uani 1 1 d . . . . .
H28A H 1.020164 0.463762 0.980799 0.106 Uiso 1 1 calc R U . . .
C29 C 0.9645(3) 0.4394(3) 0.9483(5) 0.079(3) Uani 1 1 d . . . . .
H29A H 0.974265 0.423475 0.974831 0.095 Uiso 1 1 calc R U . . .
C30 C 0.9229(3) 0.4400(3) 0.9061(4) 0.067(2) Uani 1 1 d . . . . .
H30A H 0.903950 0.424822 0.903866 0.080 Uiso 1 1 calc R U . . .
C31 C 0.9097(3) 0.46358(19) 0.8670(3) 0.0489(18) Uani 1 1 d . . . . .
C32 C 0.8668(2) 0.46866(18) 0.8226(3) 0.0429(17) Uani 1 1 d . . . . .
C33 C 0.8299(3) 0.45171(18) 0.8027(3) 0.0466(18) Uani 1 1 d . . . . .
H33A H 0.826307 0.431586 0.815176 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7997(3) 0.47093(19) 0.7603(3) 0.0447(17) Uani 1 1 d . . . . .
C35 C 0.7548(2) 0.4663(2) 0.7251(3) 0.0439(17) Uani 1 1 d . . . . .
C36 C 0.7368(3) 0.4346(3) 0.7075(4) 0.062(2) Uani 1 1 d . U . . .
H36A H 0.753434 0.415053 0.716350 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6944(3) 0.4317(3) 0.6768(4) 0.075(2) Uani 1 1 d . U . . .
H37A H 0.681922 0.409940 0.665326 0.090 Uiso 1 1 calc R U . . .
C38 C 0.6703(3) 0.4604(3) 0.6628(4) 0.074(2) Uani 1 1 d . U . . .
H38A H 0.641180 0.458176 0.640387 0.089 Uiso 1 1 calc R U . . .
C39 C 0.7285(3) 0.4944(2) 0.7099(3) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.740602 0.516303 0.721060 0.064 Uiso 1 1 calc R U . . .
Fe2 Fe 0.80964(4) 0.73953(3) 0.91464(4) 0.0500(3) Uani 1 1 d . . . . .
N13 N 0.8535(2) 0.73290(18) 0.9895(3) 0.0560(18) Uani 1 1 d . . . . .
N14 N 0.8493(2) 0.71336(17) 0.9127(3) 0.0472(15) Uani 1 1 d . . . . .
N15 N 0.8531(2) 0.70183(16) 0.8769(3) 0.0471(15) Uani 1 1 d . . . . .
H15B H 0.833455 0.702858 0.843813 0.057 Uiso 1 1 calc R U . . .
N16 N 0.8875(2) 0.63750(16) 0.8013(3) 0.0470(15) Uani 1 1 d . . . . .
N17 N 0.8341(3) 0.78277(18) 0.9127(3) 0.0571(18) Uani 1 1 d . . . . .
N18 N 0.7706(2) 0.74938(17) 0.8402(3) 0.0478(16) Uani 1 1 d . . . . .
N19 N 0.7359(2) 0.73537(17) 0.7979(2) 0.0481(16) Uani 1 1 d . . . . .
H19A H 0.725691 0.715579 0.797171 0.058 Uiso 1 1 calc R U . . .
N20 N 0.6420(2) 0.7072(2) 0.6368(3) 0.0613(19) Uani 1 1 d . . . . .
N21 N 0.7721(3) 0.76363(19) 0.9251(3) 0.060(2) Uani 1 1 d . . . . .
N22 N 0.7790(2) 0.69988(17) 0.9131(2) 0.0483(16) Uani 1 1 d . . . . .
N23 N 0.7800(2) 0.66547(17) 0.9109(3) 0.0523(17) Uani 1 1 d . . . . .
H23B H 0.794613 0.654120 0.904496 0.063 Uiso 1 1 calc R U . . .
N24 N 0.7378(3) 0.5591(2) 0.8771(3) 0.063(2) Uani 1 1 d . . . . .
C40 C 0.8548(4) 0.7432(3) 1.0285(4) 0.073(3) Uani 1 1 d . . . . .
H40A H 0.831336 0.754652 1.020736 0.088 Uiso 1 1 calc R U . . .
C41 C 0.8875(4) 0.7384(3) 1.0792(4) 0.082(3) Uani 1 1 d . . . . .
H41A H 0.886154 0.746459 1.104941 0.099 Uiso 1 1 calc R U . . .
C42 C 0.9221(5) 0.7219(4) 1.0922(4) 0.101(5) Uani 1 1 d . . . . .
H42A H 0.945079 0.718496 1.126915 0.122 Uiso 1 1 calc R U . . .
C43 C 0.9229(3) 0.7100(3) 1.0529(3) 0.069(3) Uani 1 1 d . . . . .
H43A H 0.946099 0.698005 1.060718 0.083 Uiso 1 1 calc R U . . .
C44 C 0.8889(3) 0.7163(2) 1.0021(3) 0.053(2) Uani 1 1 d . . . . .
C45 C 0.8849(3) 0.70691(19) 0.9574(3) 0.0471(18) Uani 1 1 d . . . . .
C46 C 0.9131(3) 0.69124(19) 0.9515(3) 0.0489(18) Uani 1 1 d . . . . .
H46A H 0.940556 0.684255 0.977489 0.059 Uiso 1 1 calc R U . . .
C47 C 0.8911(2) 0.68864(18) 0.8995(3) 0.0436(17) Uani 1 1 d . . . . .
C48 C 0.9034(2) 0.67434(18) 0.8696(3) 0.0433(17) Uani 1 1 d . . . . .
C49 C 0.9426(3) 0.6798(2) 0.8850(4) 0.059(2) Uani 1 1 d . . . . .
H49A H 0.961742 0.693295 0.914052 0.071 Uiso 1 1 calc R U . . .
C50 C 0.9534(3) 0.6647(2) 0.8564(4) 0.059(2) Uani 1 1 d . . . . .
H50A H 0.979757 0.668704 0.865232 0.070 Uiso 1 1 calc R U . . .
C51 C 0.9255(3) 0.6443(2) 0.8159(4) 0.057(2) Uani 1 1 d . . . . .
H51A H 0.933240 0.634345 0.797028 0.069 Uiso 1 1 calc R U . . .
C52 C 0.8766(3) 0.65322(19) 0.8276(3) 0.0465(18) Uani 1 1 d . . . . .
H52A H 0.849598 0.649723 0.816962 0.056 Uiso 1 1 calc R U . . .
C53 C 0.8690(4) 0.7977(3) 0.9519(4) 0.070(3) Uani 1 1 d . . . . .
H53A H 0.883839 0.787872 0.984790 0.084 Uiso 1 1 calc R U . . .
C54 C 0.8844(4) 0.8281(3) 0.9454(4) 0.076(3) Uani 1 1 d . . . . .
H54A H 0.909353 0.838082 0.973573 0.092 Uiso 1 1 calc R U . . .
C55 C 0.8621(4) 0.8431(3) 0.8965(4) 0.073(3) Uani 1 1 d . . . . .
H55A H 0.871703 0.863172 0.891220 0.088 Uiso 1 1 calc R U . . .
C56 C 0.8255(4) 0.8276(2) 0.8561(4) 0.071(3) Uani 1 1 d . . . . .
H56A H 0.809460 0.837378 0.823051 0.085 Uiso 1 1 calc R U . . .
C57 C 0.8129(3) 0.7975(2) 0.8652(3) 0.057(2) Uani 1 1 d . . . . .
C58 C 0.7764(3) 0.7792(2) 0.8261(4) 0.059(2) Uani 1 1 d . . . . .
C59 C 0.7448(3) 0.7850(2) 0.7734(3) 0.060(2) Uani 1 1 d . . . . .
H59A H 0.741497 0.804089 0.753743 0.072 Uiso 1 1 calc R U . . .
C60 C 0.7193(3) 0.7561(2) 0.7569(3) 0.051(2) Uani 1 1 d . . . . .
C61 C 0.6816(3) 0.7480(2) 0.7044(3) 0.0498(19) Uani 1 1 d . . . . .
C62 C 0.6535(3) 0.7732(3) 0.6736(4) 0.070(2) Uani 1 1 d . U . . .
H62A H 0.657640 0.795899 0.685391 0.084 Uiso 1 1 calc R U . . .
C63 C 0.6192(3) 0.7645(3) 0.6252(4) 0.076(2) Uani 1 1 d . U . . .
H63A H 0.599100 0.781185 0.603653 0.091 Uiso 1 1 calc R U . . .
C64 C 0.6144(3) 0.7322(3) 0.6084(4) 0.070(2) Uani 1 1 d . U . . .
H64A H 0.590442 0.726849 0.575075 0.084 Uiso 1 1 calc R U . . .
C65 C 0.6740(3) 0.7150(2) 0.6844(3) 0.056(2) Uani 1 1 d . . . . .
H65A H 0.692590 0.697365 0.705798 0.067 Uiso 1 1 calc R U . . .
C66 C 0.7688(4) 0.7972(3) 0.9298(4) 0.070(3) Uani 1 1 d . . . . .
H66A H 0.785925 0.812303 0.928269 0.084 Uiso 1 1 calc R U . . .
C67 C 0.7419(4) 0.8108(3) 0.9366(4) 0.085(4) Uani 1 1 d . . . . .
H67A H 0.740883 0.834741 0.939745 0.102 Uiso 1 1 calc R U . . .
C68 C 0.7173(4) 0.7905(3) 0.9389(5) 0.089(4) Uani 1 1 d . . . . .
H68A H 0.699355 0.799755 0.944746 0.106 Uiso 1 1 calc R U . . .
C69 C 0.7182(4) 0.7553(3) 0.9324(4) 0.081(4) Uani 1 1 d . . . . .
H69A H 0.700112 0.740368 0.932375 0.098 Uiso 1 1 calc R U . . .
C70 C 0.7463(3) 0.7427(2) 0.9261(3) 0.062(3) Uani 1 1 d . . . . .
C71 C 0.7526(3) 0.7062(2) 0.9223(4) 0.061(2) Uani 1 1 d . . . . .
C72 C 0.7371(4) 0.6767(3) 0.9265(4) 0.070(3) Uani 1 1 d . . . . .
H72A H 0.717693 0.674727 0.932809 0.083 Uiso 1 1 calc R U . . .
C73 C 0.7553(3) 0.6510(2) 0.9198(3) 0.059(2) Uani 1 1 d . . . . .
C74 C 0.7506(4) 0.6132(2) 0.9184(4) 0.067(3) Uani 1 1 d . . . . .
C75 C 0.7494(5) 0.5972(3) 0.9554(5) 0.098(3) Uani 1 1 d . U . . .
H75A H 0.752671 0.610260 0.981648 0.118 Uiso 1 1 calc R U . . .
C76 C 0.7434(6) 0.5630(3) 0.9530(6) 0.105(3) Uani 1 1 d . U . . .
H76A H 0.743522 0.551780 0.978208 0.126 Uiso 1 1 calc R U . . .
C77 C 0.7371(5) 0.5442(3) 0.9121(6) 0.102(4) Uani 1 1 d . U . . .
H77A H 0.732280 0.520453 0.909934 0.122 Uiso 1 1 calc R U . . .
C78 C 0.7448(3) 0.5926(2) 0.8813(3) 0.053(2) Uani 1 1 d . . . . .
H78A H 0.745913 0.603036 0.856492 0.064 Uiso 1 1 calc R U . . .
Fe3 Fe 0.60933(15) 0.50371(13) 0.7338(2) 0.0541(10) Uani 0.528(10) 1 d . U P A
1
N25 N 0.6029(6) 0.4533(5) 0.7115(9) 0.067(4) Uani 0.528(10) 1 d . U P A 1
N26 N 0.6702(7) 0.4888(5) 0.7734(13) 0.055(4) Uani 0.528(10) 1 d . U P A 1
N27 N 0.7078(10) 0.5038(6) 0.8018(13) 0.042(5) Uani 0.528(10) 1 d . U P A 1
H27B H 0.712229 0.525526 0.809560 0.051 Uiso 0.528(10) 1 calc R U P A 1
N28 N 0.8408(14) 0.5211(11) 0.8756(19) 0.041(5) Uani 0.528(10) 1 d . U P A 1
N29 N 0.6157(6) 0.4925(5) 0.7962(8) 0.066(4) Uani 0.528(10) 1 d . U P A 1
N30 N 0.6230(6) 0.5506(5) 0.7675(7) 0.054(3) Uani 0.528(10) 1 d . U P A 1
N31 N 0.6280(8) 0.5819(5) 0.7586(9) 0.056(4) Uani 0.528(10) 1 d . U P A 1
H31A H 0.627590 0.587671 0.732880 0.067 Uiso 0.528(10) 1 calc R U P A 1
N32 N 0.6748(9) 0.6878(6) 0.7857(10) 0.049(5) Uani 0.528(10) 1 d . U P A 1
N33 N 0.5457(5) 0.5115(5) 0.6895(7) 0.064(3) Uani 0.528(10) 1 d . U P A 1
N34 N 0.5968(6) 0.5215(5) 0.6685(7) 0.051(3) Uani 0.528(10) 1 d . U P A 1
N35 N 0.6157(8) 0.5249(6) 0.6466(8) 0.051(4) Uani 0.528(10) 1 d . U P A 1
H35A H 0.642131 0.521619 0.662872 0.061 Uiso 0.528(10) 1 calc R U P A 1
C79 C 0.5658(7) 0.4343(8) 0.6814(12) 0.093(8) Uani 0.528(10) 1 d . U P A 1
H79A H 0.541250 0.443524 0.673516 0.112 Uiso 0.528(10) 1 calc R U P A 1
C80 C 0.5651(9) 0.4027(7) 0.6637(12) 0.086(6) Uani 0.528(10) 1 d . U P A 1
H80A H 0.539801 0.392197 0.637463 0.103 Uiso 0.528(10) 1 calc R U P A 1
C81 C 0.6010(8) 0.3869(7) 0.6841(13) 0.079(6) Uani 0.528(10) 1 d . U P A 1
H81A H 0.599654 0.364104 0.673683 0.095 Uiso 0.528(10) 1 calc R U P A 1
C82 C 0.6402(11) 0.4011(8) 0.7195(16) 0.091(9) Uani 0.528(10) 1 d . U P A 1
H82A H 0.665613 0.389697 0.734820 0.110 Uiso 0.528(10) 1 calc R U P A 1
C83 C 0.6356(8) 0.4349(7) 0.7284(12) 0.063(5) Uani 0.528(10) 1 d . U P A 1
C84 C 0.6730(11) 0.4564(8) 0.766(2) 0.054(6) Uani 0.528(10) 1 d . U P A 1
C85 C 0.7176(13) 0.4503(11) 0.7944(18) 0.041(5) Uani 0.528(10) 1 d . U P A 1
H85A H 0.729725 0.429215 0.796427 0.049 Uiso 0.528(10) 1 calc R U P A 1
C86 C 0.7382(10) 0.4799(8) 0.8171(11) 0.034(5) Uani 0.528(10) 1 d . U P A 1
C87 C 0.7838(10) 0.4860(7) 0.8550(15) 0.041(5) Uani 0.528(10) 1 d . U P A 1
C88 C 0.8065(10) 0.4648(10) 0.8920(15) 0.053(7) Uani 0.528(10) 1 d . U P A 1
H88A H 0.795065 0.447334 0.899363 0.064 Uiso 0.528(10) 1 calc R U P A 1
C89 C 0.8512(9) 0.4694(6) 0.9218(11) 0.043(5) Uani 0.528(10) 1 d . U P A 1
H89A H 0.870030 0.453905 0.947980 0.052 Uiso 0.528(10) 1 calc R U P A 1
C90 C 0.8659(9) 0.4986(7) 0.9100(10) 0.036(5) Uani 0.528(10) 1 d . U P A 1
H90A H 0.894593 0.501251 0.927961 0.044 Uiso 0.528(10) 1 calc R U P A 1
C91 C 0.7954(11) 0.5146(11) 0.8441(17) 0.044(6) Uani 0.528(10) 1 d . U P A 1
H91A H 0.775722 0.529762 0.817836 0.053 Uiso 0.528(10) 1 calc R U P A 1
C92 C 0.6170(10) 0.4608(7) 0.8160(11) 0.083(6) Uani 0.528(10) 1 d . U P A 1
H92A H 0.617430 0.440794 0.800430 0.100 Uiso 0.528(10) 1 calc R U P A 1
C93 C 0.6177(9) 0.4579(8) 0.8575(11) 0.089(6) Uani 0.528(10) 1 d . U P A 1
H93A H 0.609266 0.436820 0.862096 0.107 Uiso 0.528(10) 1 calc R U P A 1
C94 C 0.6283(10) 0.4805(9) 0.8893(12) 0.087(6) Uani 0.528(10) 1 d . U P A 1
H94A H 0.633997 0.475188 0.920854 0.104 Uiso 0.528(10) 1 calc R U P A 1
C95 C 0.6320(9) 0.5172(8) 0.8766(11) 0.075(5) Uani 0.528(10) 1 d . U P A 1
H95A H 0.638938 0.536522 0.897631 0.090 Uiso 0.528(10) 1 calc R U P A 1
C96 C 0.6231(8) 0.5175(8) 0.8275(11) 0.065(4) Uani 0.528(10) 1 d . U P A 1
C97 C 0.6246(8) 0.5521(6) 0.8092(9) 0.063(5) Uani 0.528(10) 1 d . U P A 1
C98 C 0.6322(7) 0.5859(6) 0.8284(9) 0.053(4) Uani 0.528(10) 1 d . U P A 1
H98A H 0.635327 0.593493 0.857569 0.063 Uiso 0.528(10) 1 calc R U P A 1
C99 C 0.6342(7) 0.6055(6) 0.7947(10) 0.048(4) Uani 0.528(10) 1 d . U P A 1
C100 C 0.6412(9) 0.6409(6) 0.7958(11) 0.053(4) Uani 0.528(10) 1 d . U P A 1
C101 C 0.6212(9) 0.6644(7) 0.8047(12) 0.068(5) Uani 0.528(10) 1 d . U P A 1
H10B H 0.602134 0.656627 0.809512 0.082 Uiso 0.528(10) 1 calc R U P A 1
C102 C 0.6288(7) 0.6997(7) 0.8068(11) 0.063(5) Uani 0.528(10) 1 d . U P A 1
H10C H 0.616521 0.715470 0.815275 0.076 Uiso 0.528(10) 1 calc R U P A 1
C103 C 0.6546(8) 0.7107(8) 0.7963(11) 0.057(5) Uani 0.528(10) 1 d . U P A 1
H10D H 0.658781 0.734396 0.796054 0.069 Uiso 0.528(10) 1 calc R U P A 1
C104 C 0.6685(12) 0.6534(7) 0.7859(14) 0.055(5) Uani 0.528(10) 1 d . U P A 1
H10E H 0.682209 0.637732 0.779444 0.066 Uiso 0.528(10) 1 calc R U P A 1
C105 C 0.5217(7) 0.5039(6) 0.7010(10) 0.080(5) Uani 0.528(10) 1 d . U P A 1
H10F H 0.533470 0.493446 0.732906 0.096 Uiso 0.528(10) 1 calc R U P A 1
C106 C 0.4782(7) 0.5106(7) 0.6678(11) 0.091(5) Uani 0.528(10) 1 d . U P A 1
H10G H 0.461497 0.504676 0.677190 0.109 Uiso 0.528(10) 1 calc R U P A 1
C107 C 0.4616(6) 0.5260(6) 0.6213(10) 0.081(5) Uani 0.528(10) 1 d . U P A 1
H10H H 0.433491 0.532554 0.599902 0.097 Uiso 0.528(10) 1 calc R U P A 1
C108 C 0.4851(7) 0.5319(6) 0.6055(10) 0.074(5) Uani 0.528(10) 1 d . U P A 1
H10I H 0.473498 0.539710 0.572267 0.088 Uiso 0.528(10) 1 calc R U P A 1
C109 C 0.5298(7) 0.5252(6) 0.6443(9) 0.059(4) Uani 0.528(10) 1 d . U P A 1
C110 C 0.5551(7) 0.5284(7) 0.6285(9) 0.058(4) Uani 0.528(10) 1 d . U P A 1
C111 C 0.5498(8) 0.5350(8) 0.5835(8) 0.058(5) Uani 0.528(10) 1 d . U P A 1
H11F H 0.524712 0.539322 0.550639 0.069 Uiso 0.528(10) 1 calc R U P A 1
C112 C 0.5887(10) 0.5339(9) 0.5969(9) 0.057(4) Uani 0.528(10) 1 d . U P A 1
C113 C 0.6017(6) 0.5432(6) 0.5647(6) 0.061(5) Uani 0.528(10) 1 d G U P A 1
C114 C 0.5760(5) 0.5339(5) 0.5136(6) 0.071(6) Uani 0.528(10) 1 d G U P A 1
H11G H 0.551579 0.521424 0.500211 0.085 Uiso 0.528(10) 1 calc R U P A 1
C115 C 0.5859(5) 0.5429(4) 0.4823(5) 0.075(5) Uani 0.528(10) 1 d G U P A 1
H11H H 0.568318 0.536556 0.447379 0.090 Uiso 0.528(10) 1 calc R U P A 1
C116 C 0.6216(5) 0.5612(4) 0.5019(5) 0.065(5) Uani 0.528(10) 1 d G U P A 1
H11I H 0.628408 0.567340 0.480466 0.078 Uiso 0.528(10) 1 calc R U P A 1
N36 N 0.6474(5) 0.5705(4) 0.5530(6) 0.055(5) Uani 0.528(10) 1 d G U P A 1
C117 C 0.6374(6) 0.5615(6) 0.5843(5) 0.051(4) Uani 0.528(10) 1 d G U P A 1
H11J H 0.655022 0.567861 0.619219 0.061 Uiso 0.528(10) 1 calc R U P A 1
Fe13 Fe 0.61573(17) 0.51372(17) 0.7485(2) 0.0550(11) Uani 0.472(10) 1 d . U P A
2
N125 N 0.6018(6) 0.4657(5) 0.7197(8) 0.059(4) Uani 0.472(10) 1 d . U P A 2
N126 N 0.6700(8) 0.4992(6) 0.7753(15) 0.053(4) Uani 0.472(10) 1 d . U P A 2
N127 N 0.7103(11) 0.5100(8) 0.8098(14) 0.044(5) Uani 0.472(10) 1 d . U P A 2
H12A H 0.717570 0.531157 0.820024 0.053 Uiso 0.472(10) 1 calc R U P A 2
N128 N 0.8370(15) 0.5251(12) 0.875(2) 0.038(6) Uani 0.472(10) 1 d . U P A 2
N129 N 0.6244(8) 0.5011(7) 0.8142(9) 0.063(4) Uani 0.472(10) 1 d . U P A 2
N130 N 0.6318(7) 0.5588(5) 0.7823(8) 0.048(3) Uani 0.472(10) 1 d . U P A 2
N131 N 0.6353(8) 0.5917(6) 0.7714(10) 0.052(4) Uani 0.472(10) 1 d . U P A 2
H13B H 0.632746 0.597758 0.744278 0.062 Uiso 0.472(10) 1 calc R U P A 2
N132 N 0.6829(12) 0.6964(9) 0.7972(14) 0.066(6) Uani 0.472(10) 1 d . U P A 2
N133 N 0.5566(5) 0.5260(6) 0.7103(8) 0.063(3) Uani 0.472(10) 1 d . U P A 2
N134 N 0.6023(7) 0.5286(6) 0.6844(7) 0.049(4) Uani 0.472(10) 1 d . U P A 2
N135 N 0.6203(8) 0.5314(7) 0.6610(7) 0.051(5) Uani 0.472(10) 1 d . U P A 2
H13K H 0.646833 0.528876 0.676932 0.061 Uiso 0.472(10) 1 calc R U P A 2
C179 C 0.5653(8) 0.4495(7) 0.6897(11) 0.072(6) Uani 0.472(10) 1 d . U P A 2
H17E H 0.540865 0.461660 0.677290 0.086 Uiso 0.472(10) 1 calc R U P A 2
C180 C 0.5623(8) 0.4149(10) 0.6760(12) 0.087(7) Uani 0.472(10) 1 d . U P A 2
H18D H 0.536642 0.403557 0.659185 0.104 Uiso 0.472(10) 1 calc R U P A 2
C181 C 0.5930(10) 0.3985(8) 0.6857(13) 0.081(7) Uani 0.472(10) 1 d . U P A 2
H18E H 0.588171 0.377386 0.668997 0.097 Uiso 0.472(10) 1 calc R U P A 2
C182 C 0.6342(9) 0.4104(7) 0.7205(13) 0.056(5) Uani 0.472(10) 1 d . U P A 2
H18F H 0.657569 0.397081 0.731669 0.067 Uiso 0.472(10) 1 calc R U P A 2
C183 C 0.6369(8) 0.4459(7) 0.7373(13) 0.056(5) Uani 0.472(10) 1 d . U P A 2
C184 C 0.6758(12) 0.4635(10) 0.770(2) 0.051(5) Uani 0.472(10) 1 d . U P A 2
C185 C 0.7147(16) 0.4525(14) 0.801(2) 0.053(11) Uani 0.472(10) 1 d . U P A 2
H18G H 0.725308 0.430161 0.805919 0.064 Uiso 0.472(10) 1 calc R U P A 2
C186 C 0.7365(12) 0.4844(10) 0.8254(14) 0.041(6) Uani 0.472(10) 1 d . U P A 2
C187 C 0.7801(11) 0.4922(9) 0.8533(16) 0.040(5) Uani 0.472(10) 1 d . U P A 2
C188 C 0.8124(10) 0.4683(11) 0.8970(13) 0.039(5) Uani 0.472(10) 1 d . U P A 2
H18H H 0.804330 0.446928 0.901489 0.047 Uiso 0.472(10) 1 calc R U P A 2
C189 C 0.8515(12) 0.4779(7) 0.9282(13) 0.044(6) Uani 0.472(10) 1 d . U P A 2
H18I H 0.870926 0.465501 0.958417 0.052 Uiso 0.472(10) 1 calc R U P A 2
C190 C 0.8629(10) 0.5050(8) 0.9165(12) 0.035(5) Uani 0.472(10) 1 d . U P A 2
H19B H 0.891217 0.510912 0.938654 0.042 Uiso 0.472(10) 1 calc R U P A 2
C191 C 0.8008(11) 0.5189(11) 0.8492(18) 0.036(5) Uani 0.472(10) 1 d . U P A 2
H19C H 0.783430 0.534306 0.822089 0.043 Uiso 0.472(10) 1 calc R U P A 2
C192 C 0.6261(9) 0.4704(7) 0.8333(11) 0.069(5) Uani 0.472(10) 1 d . U P A 2
H19D H 0.617803 0.451759 0.810770 0.083 Uiso 0.472(10) 1 calc R U P A 2
C193 C 0.6375(10) 0.4622(8) 0.8791(10) 0.074(6) Uani 0.472(10) 1 d . U P A 2
H19E H 0.641146 0.439557 0.891041 0.089 Uiso 0.472(10) 1 calc R U P A 2
C194 C 0.6439(9) 0.4924(7) 0.9090(10) 0.068(5) Uani 0.472(10) 1 d . U P A 2
H19F H 0.646488 0.489665 0.939127 0.081 Uiso 0.472(10) 1 calc R U P A 2
C195 C 0.6462(8) 0.5237(7) 0.8950(10) 0.060(5) Uani 0.472(10) 1 d . U P A 2
H19G H 0.654858 0.542534 0.917222 0.072 Uiso 0.472(10) 1 calc R U P A 2
C196 C 0.6357(7) 0.5276(6) 0.8476(10) 0.052(4) Uani 0.472(10) 1 d . U P A 2
C197 C 0.6356(7) 0.5603(7) 0.8255(9) 0.049(4) Uani 0.472(10) 1 d . U P A 2
C198 C 0.6442(8) 0.5956(6) 0.8432(10) 0.055(5) Uani 0.472(10) 1 d . U P A 2
H19H H 0.649363 0.604077 0.873238 0.067 Uiso 0.472(10) 1 calc R U P A 2
C199 C 0.6434(9) 0.6138(7) 0.8084(11) 0.052(5) Uani 0.472(10) 1 d . U P A 2
C200 C 0.6484(10) 0.6499(7) 0.8060(13) 0.050(5) Uani 0.472(10) 1 d . U P A 2
C201 C 0.6310(9) 0.6737(8) 0.8191(11) 0.056(5) Uani 0.472(10) 1 d . U P A 2
H20E H 0.612619 0.666951 0.825593 0.067 Uiso 0.472(10) 1 calc R U P A 2
C202 C 0.6425(10) 0.7090(7) 0.8223(13) 0.069(6) Uani 0.472(10) 1 d . U P A 2
H20F H 0.633436 0.725923 0.833676 0.083 Uiso 0.472(10) 1 calc R U P A 2
C203 C 0.6667(11) 0.7176(9) 0.8086(14) 0.067(6) Uani 0.472(10) 1 d . U P A 2
H20G H 0.671650 0.741011 0.807697 0.080 Uiso 0.472(10) 1 calc R U P A 2
C204 C 0.6725(12) 0.6626(9) 0.7941(18) 0.056(6) Uani 0.472(10) 1 d . U P A 2
H20H H 0.682840 0.646932 0.782939 0.067 Uiso 0.472(10) 1 calc R U P A 2
C205 C 0.5359(7) 0.5299(7) 0.7317(10) 0.075(5) Uani 0.472(10) 1 d . U P A 2
H20I H 0.550295 0.528221 0.767390 0.090 Uiso 0.472(10) 1 calc R U P A 2
C206 C 0.4941(7) 0.5364(8) 0.6989(11) 0.087(6) Uani 0.472(10) 1 d . U P A 2
H20J H 0.479203 0.534816 0.711859 0.105 Uiso 0.472(10) 1 calc R U P A 2
C207 C 0.4741(8) 0.5443(9) 0.6517(12) 0.090(6) Uani 0.472(10) 1 d . U P A 2
H20K H 0.446047 0.550670 0.632583 0.107 Uiso 0.472(10) 1 calc R U P A 2
C208 C 0.4925(8) 0.5439(9) 0.6267(11) 0.082(6) Uani 0.472(10) 1 d . U P A 2
H20L H 0.477857 0.548410 0.591501 0.099 Uiso 0.472(10) 1 calc R U P A 2
C209 C 0.5342(7) 0.5362(8) 0.6602(10) 0.065(5) Uani 0.472(10) 1 d . U P A 2
C210 C 0.5618(9) 0.5341(8) 0.6451(9) 0.058(5) Uani 0.472(10) 1 d . U P A 2
C211 C 0.5541(9) 0.5412(10) 0.5983(11) 0.063(6) Uani 0.472(10) 1 d . U P A 2
H21D H 0.528715 0.546705 0.566339 0.075 Uiso 0.472(10) 1 calc R U P A 2
C212 C 0.5922(11) 0.5383(11) 0.6102(11) 0.059(5) Uani 0.472(10) 1 d . U P A 2
C213 C 0.6050(7) 0.5371(7) 0.5762(6) 0.054(4) Uani 0.472(10) 1 d G U P A 2
C214 C 0.5824(5) 0.5234(5) 0.5275(6) 0.064(5) Uani 0.472(10) 1 d G U P A 2
H21E H 0.558866 0.509865 0.514927 0.077 Uiso 0.472(10) 1 calc R U P A 2
C215 C 0.5942(5) 0.5295(4) 0.4973(5) 0.063(5) Uani 0.472(10) 1 d G U P A 2
H21F H 0.578802 0.520083 0.464077 0.076 Uiso 0.472(10) 1 calc R U P A 2
C216 C 0.6287(4) 0.5493(4) 0.5158(5) 0.046(4) Uani 0.472(10) 1 d G U P A 2
H21G H 0.636763 0.553430 0.495146 0.055 Uiso 0.472(10) 1 calc R U P A 2
N136 N 0.6513(5) 0.5630(4) 0.5645(5) 0.047(4) Uani 0.472(10) 1 d G U P A 2
C217 C 0.6394(7) 0.5570(6) 0.5947(5) 0.054(5) Uani 0.472(10) 1 d G U P A 2
H21H H 0.654853 0.566344 0.627914 0.064 Uiso 0.472(10) 1 calc R U P A 2
Fe4 Fe 0.64452(14) 0.67252(12) 0.50298(15) 0.0435(8) Uani 0.532(8) 1 d . U P B
1
N37 N 0.6060(6) 0.6420(6) 0.4418(6) 0.053(3) Uani 0.532(8) 1 d . U P B 1
N38 N 0.6143(6) 0.6508(5) 0.5238(7) 0.043(3) Uani 0.532(8) 1 d . U P B 1
N39 N 0.6124(9) 0.6504(7) 0.5632(10) 0.045(4) Uani 0.532(8) 1 d . U P B 1
H39E H 0.630459 0.660422 0.592634 0.054 Uiso 0.532(8) 1 calc R U P B 1
N41 N 0.6043(5) 0.7115(4) 0.4760(6) 0.050(3) Uani 0.532(8) 1 d . U P B 1
N42 N 0.6766(6) 0.7021(5) 0.5641(7) 0.048(4) Uani 0.532(8) 1 d . U P B 1
N43 N 0.7141(6) 0.7036(4) 0.6100(8) 0.044(4) Uani 0.532(8) 1 d . U P B 1
H43B H 0.731110 0.686262 0.624567 0.053 Uiso 0.532(8) 1 calc R U P B 1
N44 N 0.8082(9) 0.7256(9) 0.7703(11) 0.056(6) Uani 0.532(8) 1 d . U P B 1
N45 N 0.6728(5) 0.6909(4) 0.4762(6) 0.049(3) Uani 0.532(8) 1 d . U P B 1
N46 N 0.6875(6) 0.6375(5) 0.5302(8) 0.044(4) Uani 0.532(8) 1 d . U P B 1
N47 N 0.6973(8) 0.6086(7) 0.5558(11) 0.037(4) Uani 0.532(8) 1 d . U P B 1
H47A H 0.686727 0.601610 0.570429 0.045 Uiso 0.532(8) 1 calc R U P B 1
N48 N 0.7758(11) 0.5234(9) 0.6591(11) 0.052(6) Uani 0.532(8) 1 d . U P B 1
C118 C 0.6053(6) 0.6381(5) 0.3998(7) 0.062(4) Uani 0.532(8) 1 d . U P B 1
H11K H 0.623638 0.651025 0.397755 0.074 Uiso 0.532(8) 1 calc R U P B 1
C119 C 0.5784(7) 0.6159(7) 0.3616(10) 0.068(5) Uani 0.532(8) 1 d . U P B 1
H11L H 0.577767 0.615069 0.332684 0.082 Uiso 0.532(8) 1 calc R U P B 1
C120 C 0.5532(6) 0.5954(6) 0.3622(7) 0.073(4) Uani 0.532(8) 1 d . U P B 1
H12F H 0.536699 0.578933 0.336298 0.087 Uiso 0.532(8) 1 calc R U P B 1
C121 C 0.5523(6) 0.5994(5) 0.4048(7) 0.071(4) Uani 0.532(8) 1 d . U P B 1
H12G H 0.533880 0.586701 0.406807 0.085 Uiso 0.532(8) 1 calc R U P B 1
C122 C 0.5797(6) 0.6229(5) 0.4426(6) 0.054(3) Uani 0.532(8) 1 d . U P B 1
C123 C 0.5836(6) 0.6295(5) 0.4883(7) 0.049(3) Uani 0.532(8) 1 d . U P B 1
C124 C 0.5610(6) 0.6171(6) 0.5049(8) 0.058(4) Uani 0.532(8) 1 d . U P B 1
H12H H 0.538398 0.601798 0.487708 0.070 Uiso 0.532(8) 1 calc R U P B 1
C125 C 0.5797(8) 0.6328(8) 0.5520(9) 0.053(4) Uani 0.532(8) 1 d D U P B 1
C126 C 0.5720(6) 0.6271(7) 0.5893(6) 0.056(4) Uani 0.532(8) 1 d DG U P B 1
C127 C 0.5317(5) 0.6272(6) 0.5722(5) 0.063(5) Uani 0.532(8) 1 d G U P B 1
H12I H 0.509580 0.629663 0.536956 0.076 Uiso 0.532(8) 1 calc R U P B 1
C128 C 0.5238(4) 0.6238(7) 0.6068(7) 0.072(6) Uani 0.532(8) 1 d G U P B 1
H12J H 0.496230 0.623842 0.595118 0.086 Uiso 0.532(8) 1 calc R U P B 1
C129 C 0.5561(6) 0.6202(6) 0.6584(6) 0.072(6) Uani 0.532(8) 1 d G U P B 1
H12K H 0.550721 0.617820 0.681993 0.086 Uiso 0.532(8) 1 calc R U P B 1
N40 N 0.5964(5) 0.6201(6) 0.6754(5) 0.060(5) Uani 0.532(8) 1 d G U P B 1
C130 C 0.6044(4) 0.6235(7) 0.6409(7) 0.061(5) Uani 0.532(8) 1 d G U P B 1
H13C H 0.631915 0.623444 0.652546 0.074 Uiso 0.532(8) 1 calc R U P B 1
C131 C 0.5656(7) 0.7130(6) 0.4289(8) 0.069(5) Uani 0.532(8) 1 d . U P B 1
H13E H 0.555943 0.693375 0.407766 0.083 Uiso 0.532(8) 1 calc R U P B 1
C132 C 0.5413(7) 0.7399(7) 0.4115(10) 0.084(7) Uani 0.532(8) 1 d . U P B 1
H13F H 0.515603 0.740484 0.378349 0.101 Uiso 0.532(8) 1 calc R U P B 1
C133 C 0.5562(7) 0.7690(7) 0.4465(11) 0.077(7) Uani 0.532(8) 1 d . U P B 1
H13G H 0.538598 0.788113 0.436140 0.093 Uiso 0.532(8) 1 calc R U P B 1
C134 C 0.5953(8) 0.7699(7) 0.4946(11) 0.063(6) Uani 0.532(8) 1 d . U P B 1
H13H H 0.605578 0.788771 0.516998 0.076 Uiso 0.532(8) 1 calc R U P B 1
C135 C 0.6186(7) 0.7381(6) 0.5061(10) 0.061(6) Uani 0.532(8) 1 d . U P B 1
C136 C 0.6614(7) 0.7355(6) 0.5562(8) 0.047(5) Uani 0.532(8) 1 d . U P B 1
C137 C 0.6861(7) 0.7556(6) 0.5966(10) 0.050(5) Uani 0.532(8) 1 d . U P B 1
H13I H 0.680477 0.778071 0.600972 0.059 Uiso 0.532(8) 1 calc R U P B 1
C138 C 0.7226(7) 0.7364(6) 0.6318(7) 0.037(4) Uani 0.532(8) 1 d . U P B 1
C139 C 0.7595(7) 0.7428(6) 0.6838(9) 0.042(4) Uani 0.532(8) 1 d . U P B 1
C140 C 0.7770(9) 0.7744(7) 0.6924(10) 0.062(6) Uani 0.532(8) 1 d . U P B 1
H14E H 0.765654 0.790866 0.666116 0.074 Uiso 0.532(8) 1 calc R U P B 1
C141 C 0.8110(9) 0.7808(7) 0.7401(12) 0.065(6) Uani 0.532(8) 1 d . U P B 1
H14F H 0.824219 0.802206 0.747717 0.078 Uiso 0.532(8) 1 calc R U P B 1
C142 C 0.8282(10) 0.7554(9) 0.7808(10) 0.055(6) Uani 0.532(8) 1 d . U P B 1
H14G H 0.852979 0.759826 0.813856 0.066 Uiso 0.532(8) 1 calc R U P B 1
C143 C 0.7757(11) 0.7202(12) 0.7232(11) 0.044(5) Uani 0.532(8) 1 d . U P B 1
H14H H 0.762229 0.698884 0.715703 0.053 Uiso 0.532(8) 1 calc R U P B 1
C144 C 0.6625(7) 0.7185(4) 0.4470(8) 0.062(4) Uani 0.532(8) 1 d . U P B 1
H14I H 0.640621 0.732394 0.439658 0.075 Uiso 0.532(8) 1 calc R U P B 1
C145 C 0.6823(7) 0.7278(5) 0.4268(9) 0.078(5) Uani 0.532(8) 1 d . U P B 1
H14J H 0.673928 0.747542 0.406124 0.093 Uiso 0.532(8) 1 calc R U P B 1
C146 C 0.7145(8) 0.7078(6) 0.4374(8) 0.075(5) Uani 0.532(8) 1 d . U P B 1
H14K H 0.727543 0.713367 0.422777 0.090 Uiso 0.532(8) 1 calc R U P B 1
C147 C 0.7280(7) 0.6791(6) 0.4699(9) 0.063(4) Uani 0.532(8) 1 d . U P B 1
H14L H 0.751587 0.666266 0.480847 0.076 Uiso 0.532(8) 1 calc R U P B 1
C148 C 0.7034(6) 0.6709(5) 0.4850(7) 0.046(3) Uani 0.532(8) 1 d . U P B 1
C149 C 0.7106(6) 0.6394(5) 0.5142(8) 0.047(4) Uani 0.532(8) 1 d . U P B 1
C150 C 0.7346(7) 0.6103(6) 0.5285(10) 0.044(5) Uani 0.532(8) 1 d . U P B 1
H15F H 0.752761 0.604802 0.521104 0.053 Uiso 0.532(8) 1 calc R U P B 1
C151 C 0.7264(9) 0.5909(7) 0.5562(13) 0.041(5) Uani 0.532(8) 1 d . U P B 1
C152 C 0.7466(17) 0.5604(11) 0.5855(11) 0.045(5) Uani 0.532(8) 1 d . U P B 1
C153 C 0.7582(14) 0.5325(10) 0.5617(15) 0.055(6) Uani 0.532(8) 1 d . U P B 1
H15G H 0.752048 0.535800 0.529461 0.066 Uiso 0.532(8) 1 calc R U P B 1
C154 C 0.7766(9) 0.5049(11) 0.5885(16) 0.056(6) Uani 0.532(8) 1 d . U P B 1
H15H H 0.784727 0.487999 0.576071 0.067 Uiso 0.532(8) 1 calc R U P B 1
C155 C 0.7845(10) 0.5000(11) 0.6354(16) 0.052(6) Uani 0.532(8) 1 d . U P B 1
H15I H 0.796720 0.479098 0.652485 0.063 Uiso 0.532(8) 1 calc R U P B 1
C156 C 0.7585(12) 0.5538(14) 0.6326(12) 0.039(5) Uani 0.532(8) 1 d . U P B 1
H15J H 0.754689 0.571334 0.648924 0.047 Uiso 0.532(8) 1 calc R U P B 1
Fe14 Fe 0.65727(16) 0.68339(13) 0.51051(15) 0.0416(9) Uani 0.468(8) 1 d . U P B
2
N137 N 0.6207(6) 0.6580(5) 0.4462(6) 0.057(3) Uani 0.468(8) 1 d . U P B 2
N138 N 0.6231(7) 0.6599(6) 0.5240(8) 0.047(3) Uani 0.468(8) 1 d . U P B 2
N139 N 0.6181(9) 0.6583(8) 0.5599(12) 0.045(4) Uani 0.468(8) 1 d . U P B 2
H13J H 0.634480 0.668614 0.589453 0.054 Uiso 0.468(8) 1 calc R U P B 2
N141 N 0.6185(5) 0.7234(6) 0.4828(7) 0.045(3) Uani 0.468(8) 1 d . U P B 2
N142 N 0.6864(6) 0.7114(5) 0.5710(7) 0.033(3) Uani 0.468(8) 1 d . U P B 2
N143 N 0.7229(6) 0.7125(5) 0.6180(7) 0.037(4) Uani 0.468(8) 1 d . U P B 2
H14N H 0.739875 0.695072 0.630642 0.044 Uiso 0.468(8) 1 calc R U P B 2
N144 N 0.8186(9) 0.7288(10) 0.7830(9) 0.042(5) Uani 0.468(8) 1 d . U P B 2
N145 N 0.6923(5) 0.7023(4) 0.4932(6) 0.042(3) Uani 0.468(8) 1 d . U P B 2
N146 N 0.6978(6) 0.6464(5) 0.5362(8) 0.039(4) Uani 0.468(8) 1 d . U P B 2
N147 N 0.7054(11) 0.6150(9) 0.5570(15) 0.045(5) Uani 0.468(8) 1 d . U P B 2
H14P H 0.693316 0.606672 0.569129 0.053 Uiso 0.468(8) 1 calc R U P B 2
N148 N 0.7687(11) 0.5258(10) 0.6494(12) 0.041(5) Uani 0.468(8) 1 d . U P B 2
C218 C 0.6244(7) 0.6581(6) 0.4080(7) 0.063(4) Uani 0.468(8) 1 d . U P B 2
H21I H 0.647183 0.669148 0.413347 0.075 Uiso 0.468(8) 1 calc R U P B 2
C219 C 0.5940(9) 0.6415(7) 0.3599(8) 0.083(6) Uani 0.468(8) 1 d . U P B 2
H21J H 0.595601 0.642525 0.332759 0.100 Uiso 0.468(8) 1 calc R U P B 2
C220 C 0.5623(11) 0.6242(9) 0.3546(12) 0.090(8) Uani 0.468(8) 1 d . U P B 2
H22A H 0.540197 0.614800 0.322699 0.109 Uiso 0.468(8) 1 calc R U P B 2
C221 C 0.5637(8) 0.6208(7) 0.3968(8) 0.078(5) Uani 0.468(8) 1 d . U P B 2
H22B H 0.545254 0.605525 0.395391 0.094 Uiso 0.468(8) 1 calc R U P B 2
C222 C 0.5905(9) 0.6386(9) 0.4399(9) 0.059(5) Uani 0.468(8) 1 d . U P B 2
C223 C 0.5915(8) 0.6431(7) 0.4855(9) 0.061(5) Uani 0.468(8) 1 d . U P B 2
C224 C 0.5658(9) 0.6288(7) 0.4958(9) 0.063(5) Uani 0.468(8) 1 d . U P B 2
H22C H 0.541500 0.615582 0.474216 0.075 Uiso 0.468(8) 1 calc R U P B 2
C225 C 0.5856(11) 0.6393(8) 0.5466(12) 0.052(4) Uani 0.468(8) 1 d D U P B 2
C226 C 0.5742(8) 0.6341(9) 0.5806(10) 0.060(5) Uani 0.468(8) 1 d D U P B 2
C227 C 0.5308(9) 0.6332(11) 0.5590(11) 0.072(6) Uani 0.468(8) 1 d . U P B 2
H22D H 0.509605 0.639519 0.524696 0.086 Uiso 0.468(8) 1 calc R U P B 2
C228 C 0.5227(8) 0.6231(10) 0.5895(10) 0.071(6) Uani 0.468(8) 1 d . U P B 2
H22E H 0.494780 0.621630 0.576131 0.085 Uiso 0.468(8) 1 calc R U P B 2
C229 C 0.5551(8) 0.6138(7) 0.6440(9) 0.056(5) Uani 0.468(8) 1 d . U P B 2
H22F H 0.547664 0.608233 0.664957 0.067 Uiso 0.468(8) 1 calc R U P B 2
N140 N 0.5936(6) 0.6134(6) 0.6627(8) 0.050(4) Uani 0.468(8) 1 d . U P B 2
C230 C 0.6014(8) 0.6240(10) 0.6307(12) 0.061(5) Uani 0.468(8) 1 d . U P B 2
H23F H 0.629576 0.624416 0.644858 0.073 Uiso 0.468(8) 1 calc R U P B 2
C231 C 0.5813(6) 0.7257(7) 0.4348(8) 0.058(4) Uani 0.468(8) 1 d . U P B 2
H23G H 0.572022 0.706908 0.412256 0.070 Uiso 0.468(8) 1 calc R U P B 2
C232 C 0.5572(8) 0.7546(8) 0.4186(10) 0.071(6) Uani 0.468(8) 1 d . U P B 2
H23H H 0.532497 0.756383 0.384629 0.086 Uiso 0.468(8) 1 calc R U P B 2
C233 C 0.5705(8) 0.7824(7) 0.4549(10) 0.067(6) Uani 0.468(8) 1 d . U P B 2
H23I H 0.554454 0.802418 0.444959 0.081 Uiso 0.468(8) 1 calc R U P B 2
C234 C 0.6074(8) 0.7790(8) 0.5046(12) 0.060(7) Uani 0.468(8) 1 d . U P B 2
H23J H 0.616407 0.795892 0.529883 0.072 Uiso 0.468(8) 1 calc R U P B 2
C235 C 0.6302(6) 0.7493(6) 0.5149(8) 0.046(4) Uani 0.468(8) 1 d . U P B 2
C236 C 0.6716(8) 0.7446(7) 0.5678(11) 0.043(5) Uani 0.468(8) 1 d . U P B 2
C237 C 0.6991(7) 0.7633(6) 0.6105(9) 0.042(4) Uani 0.468(8) 1 d . U P B 2
H23K H 0.696102 0.786474 0.615653 0.050 Uiso 0.468(8) 1 calc R U P B 2
C238 C 0.7327(9) 0.7423(7) 0.6454(11) 0.048(6) Uani 0.468(8) 1 d . U P B 2
C239 C 0.7713(9) 0.7480(8) 0.6979(9) 0.044(5) Uani 0.468(8) 1 d . U P B 2
C240 C 0.7895(9) 0.7785(7) 0.7086(11) 0.049(5) Uani 0.468(8) 1 d . U P B 2
H24B H 0.779671 0.795459 0.683264 0.059 Uiso 0.468(8) 1 calc R U P B 2
C241 C 0.8234(9) 0.7838(8) 0.7586(9) 0.052(5) Uani 0.468(8) 1 d . U P B 2
H24C H 0.837268 0.805053 0.768403 0.062 Uiso 0.468(8) 1 calc R U P B 2
C242 C 0.8378(13) 0.7580(11) 0.7955(12) 0.060(7) Uani 0.468(8) 1 d . U P B 2
H24D H 0.861511 0.761892 0.829600 0.072 Uiso 0.468(8) 1 calc R U P B 2
C243 C 0.7844(14) 0.7226(13) 0.7334(15) 0.047(7) Uani 0.468(8) 1 d . U P B 2
H24E H 0.770409 0.701432 0.724043 0.056 Uiso 0.468(8) 1 calc R U P B 2
C244 C 0.6877(7) 0.7322(5) 0.4720(9) 0.059(4) Uani 0.468(8) 1 d . U P B 2
H24F H 0.666542 0.747151 0.464587 0.070 Uiso 0.468(8) 1 calc R U P B 2
C245 C 0.7144(9) 0.7425(6) 0.4602(10) 0.077(5) Uani 0.468(8) 1 d . U P B 2
H24G H 0.712068 0.764670 0.447509 0.092 Uiso 0.468(8) 1 calc R U P B 2
C246 C 0.7419(8) 0.7212(7) 0.4668(10) 0.073(5) Uani 0.468(8) 1 d . U P B 2
H24H H 0.758054 0.727642 0.456761 0.087 Uiso 0.468(8) 1 calc R U P B 2
C247 C 0.7475(8) 0.6892(7) 0.4886(10) 0.063(5) Uani 0.468(8) 1 d . U P B 2
H24I H 0.768226 0.674078 0.495195 0.075 Uiso 0.468(8) 1 calc R U P B 2
C248 C 0.7214(7) 0.6803(5) 0.5004(8) 0.048(4) Uani 0.468(8) 1 d . U P B 2
C249 C 0.7234(7) 0.6486(6) 0.5234(8) 0.040(4) Uani 0.468(8) 1 d . U P B 2
C250 C 0.7463(8) 0.6179(7) 0.5355(11) 0.044(5) Uani 0.468(8) 1 d . U P B 2
H25B H 0.765709 0.612585 0.530093 0.053 Uiso 0.468(8) 1 calc R U P B 2
C251 C 0.7335(11) 0.5979(8) 0.5570(16) 0.042(5) Uani 0.468(8) 1 d . U P B 2
C252 C 0.7449(18) 0.5599(12) 0.5759(14) 0.045(5) Uani 0.468(8) 1 d . U P B 2
C253 C 0.7501(15) 0.5376(10) 0.5565(17) 0.051(6) Uani 0.468(8) 1 d . U P B 2
H25C H 0.745279 0.541567 0.525199 0.061 Uiso 0.468(8) 1 calc R U P B 2
C254 C 0.7639(10) 0.5045(12) 0.5803(17) 0.056(7) Uani 0.468(8) 1 d . U P B 2
H25D H 0.765238 0.485918 0.563269 0.068 Uiso 0.468(8) 1 calc R U P B 2
C255 C 0.7751(12) 0.5005(13) 0.6290(17) 0.048(6) Uani 0.468(8) 1 d . U P B 2
H25E H 0.787204 0.479873 0.647218 0.058 Uiso 0.468(8) 1 calc R U P B 2
C256 C 0.7515(16) 0.5534(16) 0.6237(16) 0.045(6) Uani 0.468(8) 1 d . U P B 2
H25F H 0.742860 0.569876 0.635978 0.054 Uiso 0.468(8) 1 calc R U P B 2
Fe5 Fe 0.74439(3) 0.61157(3) 0.74166(4) 0.0402(3) Uani 1 1 d . . . . .
Cl1 Cl 0.70117(7) 0.57812(6) 0.74152(9) 0.0581(5) Uani 1 1 d . . . . .
Cl2 Cl 0.76499(6) 0.65336(5) 0.79716(8) 0.0518(5) Uani 1 1 d . . . . .
Cl3 Cl 0.79817(6) 0.58147(5) 0.76314(8) 0.0473(4) Uani 1 1 d . . . . .
Cl4 Cl 0.71290(7) 0.63328(6) 0.66437(8) 0.0552(5) Uani 1 1 d . . . . .
Fe6 Fe 1.000000 0.36000(8) 0.250000 0.0995(9) Uani 1 2 d DS T P . .
Cl5A Cl 0.9834(4) 0.3276(2) 0.1847(3) 0.157(4) Uani 0.91(3) 1 d D U P C 1
Cl5B Cl 0.957(3) 0.337(3) 0.1722(17) 0.19(3) Uani 0.09(3) 1 d D U P C 2
Cl6 Cl 1.05223(12) 0.39187(12) 0.27344(18) 0.1164(13) Uani 1 1 d . . . . .
F1 F 0.8479(5) 0.4685(3) 0.0684(4) 0.210(5) Uani 1 1 d D U . . .
F2 F 0.7903(4) 0.4651(3) -0.0120(5) 0.201(4) Uani 1 1 d D U . . .
F3 F 0.8471(4) 0.4402(3) 0.0087(4) 0.158(4) Uani 1 1 d D U . . .
F4 F 0.8146(4) 0.4182(3) 0.0379(5) 0.172(4) Uani 1 1 d D U . . .
B1 B 0.8249(5) 0.4473(3) 0.0259(5) 0.149(4) Uani 1 1 d D U . . .
F5 F 0.5461(10) 0.5855(11) 0.0016(10) 0.157(7) Uani 0.296(12) 1 d D U P D 1
F6 F 0.5286(10) 0.5542(8) 0.0402(14) 0.167(8) Uani 0.296(12) 1 d D U P D 1
F7 F 0.5320(10) 0.6099(9) 0.0487(13) 0.165(8) Uani 0.296(12) 1 d D U P D 1
F8 F 0.5891(6) 0.5805(9) 0.0860(10) 0.128(6) Uani 0.296(12) 1 d D U P D 1
B2 B 0.5492(7) 0.5823(7) 0.0443(10) 0.146(6) Uani 0.296(12) 1 d D U P D 1
F55 F 0.5430(4) 0.5578(5) 0.0046(5) 0.148(4) Uani 0.704(12) 1 d D U P D 2
F56 F 0.5118(3) 0.5694(4) 0.0383(6) 0.157(5) Uani 0.704(12) 1 d D U P D 2
F57 F 0.5588(5) 0.6038(4) 0.0510(6) 0.176(6) Uani 0.704(12) 1 d D U P D 2
F58 F 0.5773(3) 0.5526(4) 0.0880(5) 0.154(5) Uani 0.704(12) 1 d D U P D 2
B12 B 0.5485(4) 0.5705(4) 0.0463(6) 0.139(4) Uani 0.704(12) 1 d D U P D 2
F9 F 0.8379(5) 0.6531(4) 0.0517(5) 0.211(5) Uani 1 1 d D U . . .
F10 F 0.8616(6) 0.6426(5) 0.1306(6) 0.258(7) Uani 1 1 d D U . . .
F11 F 0.8828(6) 0.6133(5) 0.0950(6) 0.265(7) Uani 1 1 d D U . . .
F12 F 0.8212(6) 0.6064(5) 0.0714(8) 0.342(10) Uani 1 1 d D U . . .
B3 B 0.8510(6) 0.6296(4) 0.0871(6) 0.210(6) Uani 1 1 d D U . . .
F15 F 0.7306(2) 0.6361(2) 0.2689(3) 0.122(2) Uani 1 1 d D U . . .
F16 F 0.7860(2) 0.60831(15) 0.3344(3) 0.104(2) Uani 1 1 d D U . . .
F17 F 0.7892(3) 0.6364(2) 0.2790(4) 0.131(3) Uani 1 1 d D U . . .
F18 F 0.7846(2) 0.66619(14) 0.3329(3) 0.0916(18) Uani 1 1 d D U . . .
B5 B 0.7728(3) 0.6369(2) 0.3048(4) 0.081(2) Uani 1 1 d D U . . .
F19 F 0.8908(5) 0.8481(5) 1.1040(6) 0.280(7) Uani 1 1 d D U . . .
F20 F 0.8568(5) 0.8353(4) 1.0229(6) 0.216(5) Uani 1 1 d D U . . .
F21 F 0.8264(6) 0.8652(4) 1.0476(7) 0.245(6) Uani 1 1 d D U . . .
F22 F 0.8404(4) 0.8110(3) 1.0673(5) 0.183(4) Uani 1 1 d D U . . .
B6 B 0.8538(5) 0.8396(4) 1.0603(6) 0.197(5) Uani 1 1 d D U . . .
F23 F 0.9854(3) 0.6422(2) 1.4811(3) 0.142(3) Uani 1 1 d D U . . .
F24 F 0.9691(3) 0.6944(2) 1.4889(4) 0.134(3) Uani 1 1 d D U . . .
F25 F 0.9625(3) 0.6500(2) 1.5261(3) 0.125(3) Uani 1 1 d D U . . .
F26 F 0.9187(3) 0.6579(3) 1.4401(4) 0.179(4) Uani 1 1 d D U . . .
B7 B 0.9587(3) 0.6600(3) 1.4837(4) 0.102(3) Uani 1 1 d D U . . .
F27 F 0.4792(4) 0.5688(4) 0.2435(5) 0.095(4) Uani 0.5 1 d D U P E -1
F28 F 0.5272(4) 0.5929(4) 0.2421(5) 0.104(4) Uani 0.5 1 d D U P E -1
F29 F 0.5357(5) 0.5400(4) 0.2693(6) 0.137(6) Uani 0.5 1 d D U P E -1
F30 F 0.4864(4) 0.5524(3) 0.1862(5) 0.096(4) Uani 0.5 1 d D U P E -1
B8 B 0.5066(6) 0.5627(5) 0.2338(14) 0.079(3) Uani 0.5 1 d D U P E -1
O1S O 0.9228(4) 0.5245(4) 0.0296(6) 0.148(4) Uani 1 1 d . U . . .
C1S C 0.9020(8) 0.5296(5) 0.0419(9) 0.138(5) Uani 1 1 d . U . . .
C2S C 0.9245(10) 0.5295(8) 0.1000(10) 0.214(9) Uani 1 1 d . U . . .
H2SA H 0.904604 0.533951 0.106181 0.321 Uiso 1 1 calc R U . . .
H2SB H 0.937433 0.507357 0.114279 0.321 Uiso 1 1 calc R U . . .
H2SC H 0.945605 0.547299 0.116323 0.321 Uiso 1 1 calc R U . . .
C3S C 0.8543(7) 0.5407(4) 0.0029(9) 0.141(5) Uani 1 1 d . U . . .
H3SA H 0.843321 0.543420 0.021618 0.211 Uiso 1 1 calc R U . . .
H3SB H 0.851914 0.562225 -0.013383 0.211 Uiso 1 1 calc R U . . .
H3SC H 0.838567 0.523084 -0.023194 0.211 Uiso 1 1 calc R U . . .
O2S O 0.3627(8) 0.5405(5) 0.5237(7) 0.238(8) Uani 1 1 d D U . . .
C4S C 0.3509(8) 0.5555(6) 0.4858(8) 0.270(11) Uani 1 1 d D U . . .
C5S C 0.3175(12) 0.5414(10) 0.4369(9) 0.356(18) Uani 1 1 d D U . . .
H5SA H 0.311368 0.556565 0.409683 0.534 Uiso 1 1 calc R U . . .
H5SB H 0.325446 0.519036 0.432808 0.534 Uiso 1 1 calc R U . . .
H5SC H 0.293048 0.539201 0.435064 0.534 Uiso 1 1 calc R U . . .
C6S C 0.3709(12) 0.5862(8) 0.4883(12) 0.305(15) Uani 1 1 d D U . . .
H6SA H 0.357147 0.594950 0.453811 0.458 Uiso 1 1 calc R U . . .
H6SB H 0.369331 0.603179 0.508475 0.458 Uiso 1 1 calc R U . . .
H6SC H 0.399746 0.581374 0.504286 0.458 Uiso 1 1 calc R U . . .
O3S O 0.6601(8) 0.6186(5) 0.3633(11) 0.243(7) Uani 1 1 d . U . . .
C7S C 0.6894(11) 0.6193(7) 0.3654(13) 0.183(6) Uani 1 1 d . U . . .
C8S C 0.7176(10) 0.5926(7) 0.3985(11) 0.194(8) Uani 1 1 d . U . . .
H8SA H 0.742007 0.593440 0.399957 0.291 Uiso 1 1 calc R U . . .
H8SB H 0.725898 0.595770 0.432731 0.291 Uiso 1 1 calc R U . . .
H8SC H 0.704123 0.570476 0.385141 0.291 Uiso 1 1 calc R U . . .
C9S C 0.7041(11) 0.6464(7) 0.3522(13) 0.217(8) Uani 1 1 d . U . . .
H9SA H 0.729454 0.639320 0.358197 0.325 Uiso 1 1 calc R U . . .
H9SB H 0.683241 0.652117 0.316226 0.325 Uiso 1 1 calc R U . . .
H9SC H 0.709665 0.666297 0.373220 0.325 Uiso 1 1 calc R U . . .
O4S O 0.8266(6) 0.6825(5) 0.5060(7) 0.195(6) Uani 1 1 d . U . . .
C10S C 0.8455(7) 0.6590(6) 0.5050(9) 0.161(6) Uani 1 1 d . U . . .
C11S C 0.8850(7) 0.6480(6) 0.5555(8) 0.165(7) Uani 1 1 d . U . . .
H11C H 0.897327 0.629185 0.549863 0.247 Uiso 1 1 calc R U . . .
H11D H 0.904296 0.667144 0.570976 0.247 Uiso 1 1 calc R U . . .
H11E H 0.879054 0.640541 0.578221 0.247 Uiso 1 1 calc R U . . .
C12S C 0.8354(7) 0.6431(6) 0.4616(9) 0.168(6) Uani 1 1 d . U . . .
H12B H 0.855451 0.625205 0.471247 0.252 Uiso 1 1 calc R U . . .
H12C H 0.807884 0.633128 0.442712 0.252 Uiso 1 1 calc R U . . .
H12D H 0.835628 0.659844 0.440032 0.252 Uiso 1 1 calc R U . . .
O5S O 0.9601(7) 0.6083(5) 1.3504(10) 0.264(9) Uani 1 1 d D U . . .
C13S C 0.9452(8) 0.6349(5) 1.3485(12) 0.221(9) Uani 1 1 d D U . . .
C14S C 0.9024(8) 0.6368(7) 1.3278(15) 0.255(11) Uani 1 1 d D U . . .
H14B H 0.895464 0.660360 1.329245 0.383 Uiso 1 1 calc R U . . .
H14C H 0.884810 0.629054 1.292356 0.383 Uiso 1 1 calc R U . . .
H14D H 0.897931 0.622302 1.347827 0.383 Uiso 1 1 calc R U . . .
C15S C 0.9709(11) 0.6645(5) 1.3734(14) 0.272(14) Uani 1 1 d D U . . .
H15C H 0.953798 0.683922 1.368063 0.408 Uiso 1 1 calc R U . . .
H15D H 0.991273 0.660062 1.409934 0.408 Uiso 1 1 calc R U . . .
H15E H 0.984983 0.669604 1.359015 0.408 Uiso 1 1 calc R U . . .
O6S O 0.5818(7) 0.6966(6) 0.1385(9) 0.164(10) Uani 0.525(13) 1 d D U P F 1
C16S C 0.5512(7) 0.6999(6) 0.0955(10) 0.134(9) Uani 0.525(13) 1 d D U P F 1
C17S C 0.5197(8) 0.6747(8) 0.0735(14) 0.165(14) Uani 0.525(13) 1 d D U P F 1
H17B H 0.496912 0.681138 0.038395 0.248 Uiso 0.525(13) 1 calc R U P F 1
H17C H 0.530861 0.652731 0.073485 0.248 Uiso 0.525(13) 1 calc R U P F 1
H17D H 0.509708 0.672903 0.093366 0.248 Uiso 0.525(13) 1 calc R U P F 1
C18S C 0.5470(9) 0.7282(6) 0.0654(11) 0.135(9) Uani 0.525(13) 1 d D U P F 1
H18A H 0.520244 0.726982 0.031460 0.202 Uiso 0.525(13) 1 calc R U P F 1
H18B H 0.548803 0.749491 0.081918 0.202 Uiso 0.525(13) 1 calc R U P F 1
H18C H 0.568984 0.727443 0.062299 0.202 Uiso 0.525(13) 1 calc R U P F 1
O7S O 0.5253(14) 0.6982(13) -0.0945(19) 0.27(2) Uiso 0.475(13) 1 d D U P F 2
C19S C 0.4980(13) 0.7120(10) -0.0978(16) 0.26(2) Uiso 0.475(13) 1 d D U P F 2
C20S C 0.4570(13) 0.7136(17) -0.1457(19) 0.24(2) Uiso 0.475(13) 1 d D U P F 2
H20B H 0.438904 0.725842 -0.141104 0.361 Uiso 0.475(13) 1 calc R U P F 2
H20C H 0.457716 0.725468 -0.170890 0.361 Uiso 0.475(13) 1 calc R U P F 2
H20D H 0.446518 0.690468 -0.157678 0.361 Uiso 0.475(13) 1 calc R U P F 2
C21S C 0.506(2) 0.727(2) -0.053(2) 0.30(3) Uiso 0.475(13) 1 d D U P F 2
H21A H 0.480235 0.737619 -0.062696 0.453 Uiso 0.475(13) 1 calc R U P F 2
H21B H 0.515312 0.710054 -0.027217 0.453 Uiso 0.475(13) 1 calc R U P F 2
H21C H 0.526724 0.745116 -0.040018 0.453 Uiso 0.475(13) 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N10 1.964(6) . ?
Fe1 N6 1.975(7) . ?
Fe1 N2 1.977(7) . ?
Fe1 N1 2.016(7) . ?
Fe1 N5 2.016(7) . ?
Fe1 N9 2.030(7) . ?
N1 C5 1.353(12) . ?
N1 C1 1.367(11) . ?
N2 N3 1.342(8) . ?
N2 C6 1.362(10) . ?
N3 C8 1.340(10) . ?
N3 H3A 0.8800 . ?
N4 C13 1.320(11) . ?
N4 C12 1.374(12) . ?
N5 C18 1.344(12) . ?
N5 C14 1.373(11) . ?
N6 N7 1.345(8) . ?
N6 C19 1.367(10) . ?
N7 C21 1.371(9) . ?
N7 H7A 0.8800 . ?
N8 C25 1.338(12) . ?
N8 C26 1.369(11) . ?
N9 C27 1.368(11) . ?
N9 C31 1.387(11) . ?
N10 N11 1.370(9) . ?
N10 C32 1.371(9) . ?
N11 C34 1.377(9) . ?
N11 H11A 0.8800 . ?
N12 C39 1.345(11) . ?
N12 C38 1.372(13) . ?
C1 C2 1.402(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.416(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.420(15) . ?
C3 H3B 0.9500 . ?
C4 C5 1.388(12) . ?
C4 H4B 0.9500 . ?
C5 C6 1.481(11) . ?
C6 C7 1.418(12) . ?
C7 C8 1.420(11) . ?
C7 H7B 0.9500 . ?
C8 C9 1.474(11) . ?
C9 C13 1.414(11) . ?
C9 C10 1.426(12) . ?
C10 C11 1.399(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.412(14) . ?
C11 H11B 0.9500 . ?
C12 H12E 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.395(16) . ?
C14 H14A 0.9500 . ?
C15 C16 1.40(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.428(16) . ?
C16 H16A 0.9500 . ?
C17 C18 1.394(13) . ?
C17 H17A 0.9500 . ?
C18 C19 1.472(11) . ?
C19 C20 1.405(12) . ?
C20 C21 1.414(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.472(11) . ?
C22 C26 1.377(11) . ?
C22 C23 1.412(11) . ?
C23 C24 1.375(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.418(14) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.394(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.422(16) . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.412(12) . ?
C30 H30A 0.9500 . ?
C31 C32 1.462(12) . ?
C32 C33 1.399(11) . ?
C33 C34 1.397(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.470(11) . ?
C35 C36 1.383(12) . ?
C35 C39 1.406(12) . ?
C36 C37 1.385(15) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(16) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
Fe2 N14 1.974(6) . ?
Fe2 N22 1.993(8) . ?
Fe2 N18 1.994(7) . ?
Fe2 N17 2.001(8) . ?
Fe2 N13 2.002(8) . ?
Fe2 N21 2.027(7) . ?
N13 C40 1.336(11) . ?
N13 C44 1.408(12) . ?
N14 C45 1.321(11) . ?
N14 N15 1.376(9) . ?
N15 C47 1.359(10) . ?
N15 H15B 0.8800 . ?
N16 C51 1.353(11) . ?
N16 C52 1.363(10) . ?
N17 C53 1.345(14) . ?
N17 C57 1.380(11) . ?
N18 C58 1.341(11) . ?
N18 N19 1.362(10) . ?
N19 C60 1.360(10) . ?
N19 H19A 0.8800 . ?
N20 C65 1.332(12) . ?
N20 C64 1.354(12) . ?
N21 C66 1.348(12) . ?
N21 C70 1.366(13) . ?
N22 C71 1.331(10) . ?
N22 N23 1.358(10) . ?
N23 C73 1.353(12) . ?
N23 H23B 0.8800 . ?
N24 C77 1.323(14) . ?
N24 C78 1.340(12) . ?
C40 C41 1.379(15) . ?
C40 H40A 0.9500 . ?
C41 C42 1.378(18) . ?
C41 H41A 0.9500 . ?
C42 C43 1.414(15) . ?
C42 H42A 0.9500 . ?
C43 C44 1.404(13) . ?
C43 H43A 0.9500 . ?
C44 C45 1.447(12) . ?
C45 C46 1.438(11) . ?
C46 C47 1.381(12) . ?
C46 H46A 0.9500 . ?
C47 C48 1.486(11) . ?
C48 C49 1.381(12) . ?
C48 C52 1.403(12) . ?
C49 C50 1.413(13) . ?
C49 H49A 0.9500 . ?
C50 C51 1.373(14) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.435(16) . ?
C53 H53A 0.9500 . ?
C54 C55 1.416(15) . ?
C54 H54A 0.9500 . ?
C55 C56 1.398(16) . ?
C55 H55A 0.9500 . ?
C56 C57 1.402(14) . ?
C56 H56A 0.9500 . ?
C57 C58 1.437(14) . ?
C58 C59 1.420(13) . ?
C59 C60 1.413(14) . ?
C59 H59A 0.9500 . ?
C60 C61 1.493(12) . ?
C61 C62 1.384(12) . ?
C61 C65 1.406(12) . ?
C62 C63 1.381(16) . ?
C62 H62A 0.9500 . ?
C63 C64 1.351(16) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.377(15) . ?
C66 H66A 0.9500 . ?
C67 C68 1.333(19) . ?
C67 H67A 0.9500 . ?
C68 C69 1.409(16) . ?
C68 H68A 0.9500 . ?
C69 C70 1.395(13) . ?
C69 H69A 0.9500 . ?
C70 C71 1.482(12) . ?
C71 C72 1.372(14) . ?
C72 C73 1.362(12) . ?
C72 H72A 0.9500 . ?
C73 C74 1.499(14) . ?
C74 C78 1.373(13) . ?
C74 C75 1.419(13) . ?
C75 C76 1.362(18) . ?
C75 H75A 0.9500 . ?
C76 C77 1.430(18) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
Fe3 N29 1.98(2) . ?
Fe3 N34 2.03(2) . ?
Fe3 N30 2.050(18) . ?
Fe3 N25 2.080(19) . ?
Fe3 N26 2.08(2) . ?
Fe3 N33 2.097(17) . ?
N25 C83 1.31(3) . ?
N25 C79 1.42(3) . ?
N26 C84 1.31(3) . ?
N26 N27 1.36(4) . ?
N27 C86 1.39(4) . ?
N27 H27B 0.8800 . ?
N28 C90 1.31(5) . ?
N28 C91 1.50(6) . ?
N29 C96 1.33(3) . ?
N29 C92 1.40(3) . ?
N30 N31 1.31(3) . ?
N30 C97 1.36(3) . ?
N31 C99 1.41(3) . ?
N31 H31A 0.8800 . ?
N32 C104 1.38(3) . ?
N32 C103 1.41(3) . ?
N33 C105 1.30(3) . ?
N33 C109 1.33(3) . ?
N34 N35 1.37(3) . ?
N34 C110 1.41(3) . ?
N35 C112 1.36(3) . ?
N35 H35A 0.8800 . ?
C79 C80 1.37(3) . ?
C79 H79A 0.9500 . ?
C80 C81 1.34(4) . ?
C80 H80A 0.9500 . ?
C81 C82 1.41(4) . ?
C81 H81A 0.9500 . ?
C82 C83 1.40(3) . ?
C82 H82A 0.9500 . ?
C83 C84 1.51(3) . ?
C84 C85 1.48(6) . ?
C85 C86 1.37(5) . ?
C85 H85A 0.9500 . ?
C86 C87 1.51(5) . ?
C87 C88 1.29(5) . ?
C87 C91 1.36(5) . ?
C88 C89 1.47(4) . ?
C88 H88A 0.9500 . ?
C89 C90 1.46(4) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?
C91 H91A 0.9500 . ?
C92 C93 1.38(4) . ?
C92 H92A 0.9500 . ?
C93 C94 1.24(4) . ?
C93 H93A 0.9500 . ?
C94 C95 1.54(4) . ?
C94 H94A 0.9500 . ?
C95 C96 1.45(4) . ?
C95 H95A 0.9500 . ?
C96 C97 1.51(3) . ?
C97 C98 1.42(3) . ?
C98 C99 1.41(3) . ?
C98 H98A 0.9500 . ?
C99 C100 1.42(3) . ?
C100 C101 1.39(3) . ?
C100 C104 1.45(4) . ?
C101 C102 1.42(3) . ?
C101 H10B 0.9500 . ?
C102 C103 1.38(3) . ?
C102 H10C 0.9500 . ?
C103 H10D 0.9500 . ?
C104 H10E 0.9500 . ?
C105 C106 1.44(3) . ?
C105 H10F 0.9500 . ?
C106 C107 1.39(4) . ?
C106 H10G 0.9500 . ?
C107 C108 1.38(3) . ?
C107 H10H 0.9500 . ?
C108 C109 1.48(3) . ?
C108 H10I 0.9500 . ?
C109 C110 1.44(3) . ?
C110 C111 1.41(3) . ?
C111 C112 1.38(4) . ?
C111 H11F 0.9500 . ?
C112 C113 1.52(3) . ?
C113 C114 1.3900 . ?
C113 C117 1.3900 . ?
C114 C115 1.3900 . ?
C114 H11G 0.9500 . ?
C115 C116 1.3900 . ?
C115 H11H 0.9500 . ?
C116 N36 1.3900 . ?
C116 H11I 0.9500 . ?
N36 C117 1.3900 . ?
C117 H11J 0.9500 . ?
Fe13 N126 1.92(3) . ?
Fe13 N134 1.94(2) . ?
Fe13 N130 1.984(19) . ?
Fe13 N133 1.996(19) . ?
Fe13 N125 2.03(2) . ?
Fe13 N129 2.06(2) . ?
N125 C179 1.35(3) . ?
N125 C183 1.42(3) . ?
N126 N127 1.38(4) . ?
N126 C184 1.45(4) . ?
N127 C186 1.33(5) . ?
N127 H12A 0.8800 . ?
N128 C191 1.20(6) . ?
N128 C190 1.37(5) . ?
N129 C192 1.35(4) . ?
N129 C196 1.38(3) . ?
N130 C197 1.35(3) . ?
N130 N131 1.37(3) . ?
N131 C199 1.37(3) . ?
N131 H13B 0.8800 . ?
N132 C203 1.27(5) . ?
N132 C204 1.38(4) . ?
N133 C209 1.38(3) . ?
N133 C205 1.43(3) . ?
N134 C210 1.36(3) . ?
N134 N135 1.38(3) . ?
N135 C212 1.37(4) . ?
N135 H13K 0.8800 . ?
C179 C180 1.42(4) . ?
C179 H17E 0.9500 . ?
C180 C181 1.28(4) . ?
C180 H18D 0.9500 . ?
C181 C182 1.42(4) . ?
C181 H18E 0.9500 . ?
C182 C183 1.48(3) . ?
C182 H18F 0.9500 . ?
C183 C184 1.45(4) . ?
C184 C185 1.34(6) . ?
C185 C186 1.46(6) . ?
C185 H18G 0.9500 . ?
C186 C187 1.46(5) . ?
C187 C191 1.41(5) . ?
C187 C188 1.55(5) . ?
C188 C189 1.33(5) . ?
C188 H18H 0.9500 . ?
C189 C190 1.32(5) . ?
C189 H18I 0.9500 . ?
C190 H19B 0.9500 . ?
C191 H19C 0.9500 . ?
C192 C193 1.33(4) . ?
C192 H19D 0.9500 . ?
C193 C194 1.47(3) . ?
C193 H19E 0.9500 . ?
C194 C195 1.34(4) . ?
C194 H19F 0.9500 . ?
C195 C196 1.37(3) . ?
C195 H19G 0.9500 . ?
C196 C197 1.48(3) . ?
C197 C198 1.47(3) . ?
C198 C199 1.35(4) . ?
C198 H19H 0.9500 . ?
C199 C200 1.45(4) . ?
C200 C204 1.38(5) . ?
C200 C201 1.41(3) . ?
C201 C202 1.45(4) . ?
C201 H20E 0.9500 . ?
C202 C203 1.38(4) . ?
C202 H20F 0.9500 . ?
C203 H20G 0.9500 . ?
C204 H20H 0.9500 . ?
C205 C206 1.38(3) . ?
C205 H20I 0.9500 . ?
C206 C207 1.29(4) . ?
C206 H20J 0.9500 . ?
C207 C208 1.44(4) . ?
C207 H20K 0.9500 . ?
C208 C209 1.39(4) . ?
C208 H20L 0.9500 . ?
C209 C210 1.51(4) . ?
C210 C211 1.42(4) . ?
C211 C212 1.37(4) . ?
C211 H21D 0.9500 . ?
C212 C213 1.52(3) . ?
C213 C214 1.3900 . ?
C213 C217 1.3900 . ?
C214 C215 1.3900 . ?
C214 H21E 0.9500 . ?
C215 C216 1.3900 . ?
C215 H21F 0.9500 . ?
C216 N136 1.3900 . ?
C216 H21G 0.9500 . ?
N136 C217 1.3900 . ?
C217 H21H 0.9500 . ?
Fe4 N38 1.966(15) . ?
Fe4 N46 1.97(2) . ?
Fe4 N42 1.985(18) . ?
Fe4 N45 1.999(14) . ?
Fe4 N41 2.021(16) . ?
Fe4 N37 2.03(2) . ?
N37 C122 1.34(3) . ?
N37 C118 1.40(2) . ?
N38 C123 1.36(3) . ?
N38 N39 1.37(2) . ?
N39 C125 1.35(3) . ?
N39 H39E 0.8800 . ?
N41 C135 1.31(3) . ?
N41 C131 1.39(2) . ?
N42 N43 1.35(2) . ?
N42 C136 1.41(3) . ?
N43 C138 1.42(3) . ?
N43 H43B 0.8800 . ?
N44 C143 1.31(3) . ?
N44 C142 1.35(4) . ?
N45 C144 1.34(2) . ?
N45 C148 1.36(2) . ?
N46 N47 1.33(3) . ?
N46 C149 1.36(3) . ?
N47 C151 1.38(4) . ?
N47 H47A 0.8800 . ?
N48 C156 1.40(5) . ?
N48 C155 1.40(6) . ?
C118 C119 1.37(3) . ?
C118 H11K 0.9500 . ?
C119 C120 1.33(4) . ?
C119 H11L 0.9500 . ?
C120 C121 1.46(3) . ?
C120 H12F 0.9500 . ?
C121 C122 1.40(3) . ?
C121 H12G 0.9500 . ?
C122 C123 1.46(3) . ?
C123 C124 1.44(3) . ?
C124 C125 1.40(3) . ?
C124 H12H 0.9500 . ?
C125 C126 1.485(19) . ?
C126 C127 1.3900 . ?
C126 C130 1.3900 . ?
C127 C128 1.3900 . ?
C127 H12I 0.9500 . ?
C128 C129 1.3900 . ?
C128 H12J 0.9500 . ?
C129 N40 1.3900 . ?
C129 H12K 0.9500 . ?
N40 C130 1.3900 . ?
C130 H13C 0.9500 . ?
C131 C132 1.32(3) . ?
C131 H13E 0.9500 . ?
C132 C133 1.47(4) . ?
C132 H13F 0.9500 . ?
C133 C134 1.41(3) . ?
C133 H13G 0.9500 . ?
C134 C135 1.48(4) . ?
C134 H13H 0.9500 . ?
C135 C136 1.51(3) . ?
C136 C137 1.34(3) . ?
C137 C138 1.43(3) . ?
C137 H13I 0.9500 . ?
C138 C139 1.46(3) . ?
C139 C143 1.37(4) . ?
C139 C140 1.38(3) . ?
C140 C141 1.35(3) . ?
C140 H14E 0.9500 . ?
C141 C142 1.47(4) . ?
C141 H14F 0.9500 . ?
C142 H14G 0.9500 . ?
C143 H14H 0.9500 . ?
C144 C145 1.40(3) . ?
C144 H14I 0.9500 . ?
C145 C146 1.39(3) . ?
C145 H14J 0.9500 . ?
C146 C147 1.42(3) . ?
C146 H14K 0.9500 . ?
C147 C148 1.42(2) . ?
C147 H14L 0.9500 . ?
C148 C149 1.49(2) . ?
C149 C150 1.39(3) . ?
C150 C151 1.40(2) . ?
C150 H15F 0.9500 . ?
C151 C152 1.44(4) . ?
C152 C156 1.35(4) . ?
C152 C153 1.60(6) . ?
C153 C154 1.31(5) . ?
C153 H15G 0.9500 . ?
C154 C155 1.40(6) . ?
C154 H15H 0.9500 . ?
C155 H15I 0.9500 . ?
C156 H15J 0.9500 . ?
Fe14 N142 1.936(17) . ?
Fe14 N138 1.963(18) . ?
Fe14 N137 1.973(18) . ?
Fe14 N146 1.97(2) . ?
Fe14 N145 2.009(15) . ?
Fe14 N141 2.019(19) . ?
N137 C222 1.36(3) . ?
N137 C218 1.38(3) . ?
N138 C223 1.31(3) . ?
N138 N139 1.34(3) . ?
N139 C225 1.35(3) . ?
N139 H13J 0.8800 . ?
N141 C235 1.33(3) . ?
N141 C231 1.38(3) . ?
N142 N143 1.35(3) . ?
N142 C236 1.42(3) . ?
N143 C238 1.39(3) . ?
N143 H14N 0.8800 . ?
N144 C242 1.31(4) . ?
N144 C243 1.38(3) . ?
N145 C244 1.33(2) . ?
N145 C248 1.38(3) . ?
N146 N147 1.36(4) . ?
N146 C249 1.37(3) . ?
N147 C251 1.34(4) . ?
N147 H14P 0.8800 . ?
N148 C256 1.29(6) . ?
N148 C255 1.32(6) . ?
C218 C219 1.45(3) . ?
C218 H21I 0.9500 . ?
C219 C220 1.39(5) . ?
C219 H21J 0.9500 . ?
C220 C221 1.38(5) . ?
C220 H22A 0.9500 . ?
C221 C222 1.35(3) . ?
C221 H22B 0.9500 . ?
C222 C223 1.51(4) . ?
C223 C224 1.43(3) . ?
C224 C225 1.41(4) . ?
C224 H22C 0.9500 . ?
C225 C226 1.49(2) . ?
C226 C230 1.38(3) . ?
C226 C227 1.46(3) . ?
C227 C228 1.32(4) . ?
C227 H22D 0.9500 . ?
C228 C229 1.49(3) . ?
C228 H22E 0.9500 . ?
C229 N140 1.30(3) . ?
C229 H22F 0.9500 . ?
N140 C230 1.36(3) . ?
C230 H23F 0.9500 . ?
C231 C232 1.39(4) . ?
C231 H23G 0.9500 . ?
C232 C233 1.47(4) . ?
C232 H23H 0.9500 . ?
C233 C234 1.40(3) . ?
C233 H23I 0.9500 . ?
C234 C235 1.41(4) . ?
C234 H23J 0.9500 . ?
C235 C236 1.53(3) . ?
C236 C237 1.36(3) . ?
C237 C238 1.40(3) . ?
C237 H23K 0.9500 . ?
C238 C239 1.49(3) . ?
C239 C240 1.34(4) . ?
C239 C243 1.38(5) . ?
C240 C241 1.38(3) . ?
C240 H24B 0.9500 . ?
C241 C242 1.41(4) . ?
C241 H24C 0.9500 . ?
C242 H24D 0.9500 . ?
C243 H24E 0.9500 . ?
C244 C245 1.44(3) . ?
C244 H24F 0.9500 . ?
C245 C246 1.32(3) . ?
C245 H24G 0.9500 . ?
C246 C247 1.40(3) . ?
C246 H24H 0.9500 . ?
C247 C248 1.41(3) . ?
C247 H24I 0.9500 . ?
C248 C249 1.44(3) . ?
C249 C250 1.43(3) . ?
C250 C251 1.37(3) . ?
C250 H25B 0.9500 . ?
C251 C252 1.58(5) . ?
C252 C253 1.19(7) . ?
C252 C256 1.47(4) . ?
C253 C254 1.45(5) . ?
C253 H25C 0.9500 . ?
C254 C255 1.40(7) . ?
C254 H25D 0.9500 . ?
C255 H25E 0.9500 . ?
C256 H25F 0.9500 . ?
Fe5 Cl3 2.213(2) . ?
Fe5 Cl2 2.218(2) . ?
Fe5 Cl1 2.220(2) . ?
Fe5 Cl4 2.223(3) . ?
Fe6 Cl6 2.183(4) . ?
Fe6 Cl6 2.183(4) 2_755 ?
Fe6 Cl5B 2.23(2) 2_755 ?
Fe6 Cl5B 2.23(2) . ?
Fe6 Cl5A 2.237(6) . ?
Fe6 Cl5A 2.237(6) 2_755 ?
F1 B1 1.397(13) . ?
F2 B1 1.379(13) . ?
F3 B1 1.381(12) . ?
F4 B1 1.362(12) . ?
F5 B2 1.356(16) . ?
F6 B2 1.353(16) . ?
F7 B2 1.357(16) . ?
F8 B2 1.351(16) . ?
F55 B12 1.362(14) . ?
F56 B12 1.372(14) . ?
F57 B12 1.354(14) . ?
F58 B12 1.344(14) . ?
F9 B3 1.326(15) . ?
F10 B3 1.332(15) . ?
F11 B3 1.337(15) . ?
F12 B3 1.357(15) . ?
F15 B5 1.376(11) . ?
F16 B5 1.370(10) . ?
F17 B5 1.393(11) . ?
F18 B5 1.371(10) . ?
F19 B6 1.351(15) . ?
F20 B6 1.341(14) . ?
F21 B6 1.374(15) . ?
F22 B6 1.341(15) . ?
F23 B7 1.355(11) . ?
F24 B7 1.397(12) . ?
F25 B7 1.384(11) . ?
F26 B7 1.374(12) . ?
F27 B8 1.384(19) . ?
F28 B8 1.39(2) . ?
F29 B8 1.375(19) . ?
F30 B8 1.32(4) . ?
O1S C1S 1.18(2) . ?
C1S C2S 1.55(3) . ?
C1S C3S 1.62(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C4S 1.195(17) . ?
C4S C6S 1.435(18) . ?
C4S C5S 1.448(18) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O3S C7S 1.17(3) . ?
C7S C9S 1.43(3) . ?
C7S C8S 1.45(4) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
O4S C10S 1.22(2) . ?
C10S C12S 1.39(3) . ?
C10S C11S 1.52(3) . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C11S H11E 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
O5S C13S 1.195(17) . ?
C13S C15S 1.445(18) . ?
C13S C14S 1.452(18) . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C15S H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
O6S C16S 1.199(17) . ?
C16S C17S 1.427(17) . ?
C16S C18S 1.438(18) . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S H17D 0.9800 . ?
C18S H18A 0.9800 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?
O7S C19S 1.196(18) . ?
C19S C20S 1.444(19) . ?
C19S C21S 1.447(19) . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C20S H20D 0.9800 . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Fe1 N6 96.7(2) . . ?
N10 Fe1 N2 97.2(2) . . ?
N6 Fe1 N2 96.0(2) . . ?
N10 Fe1 N1 174.2(3) . . ?
N6 Fe1 N1 89.0(3) . . ?
N2 Fe1 N1 80.8(3) . . ?
N10 Fe1 N5 88.0(3) . . ?
N6 Fe1 N5 80.0(3) . . ?
N2 Fe1 N5 173.8(3) . . ?
N1 Fe1 N5 94.4(3) . . ?
N10 Fe1 N9 80.5(3) . . ?
N6 Fe1 N9 175.3(3) . . ?
N2 Fe1 N9 88.0(3) . . ?
N1 Fe1 N9 94.0(3) . . ?
N5 Fe1 N9 96.2(3) . . ?
C5 N1 C1 119.0(7) . . ?
C5 N1 Fe1 115.2(5) . . ?
C1 N1 Fe1 125.8(6) . . ?
N3 N2 C6 105.7(6) . . ?
N3 N2 Fe1 138.0(5) . . ?
C6 N2 Fe1 115.7(5) . . ?
C8 N3 N2 112.1(6) . . ?
C8 N3 H3A 124.0 . . ?
N2 N3 H3A 124.0 . . ?
C13 N4 C12 118.6(8) . . ?
C18 N5 C14 118.3(8) . . ?
C18 N5 Fe1 115.7(5) . . ?
C14 N5 Fe1 125.7(7) . . ?
N7 N6 C19 105.5(6) . . ?
N7 N6 Fe1 137.7(5) . . ?
C19 N6 Fe1 116.4(5) . . ?
N6 N7 C21 112.0(6) . . ?
N6 N7 H7A 124.0 . . ?
C21 N7 H7A 124.0 . . ?
C25 N8 C26 117.5(7) . . ?
C27 N9 C31 117.3(7) . . ?
C27 N9 Fe1 127.7(6) . . ?
C31 N9 Fe1 114.7(5) . . ?
N11 N10 C32 105.9(6) . . ?
N11 N10 Fe1 136.8(5) . . ?
C32 N10 Fe1 116.4(5) . . ?
N10 N11 C34 109.8(6) . . ?
N10 N11 H11A 125.1 . . ?
C34 N11 H11A 125.1 . . ?
C39 N12 C38 117.3(9) . . ?
N1 C1 C2 122.1(9) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 117.7(9) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C2 C3 C4 120.4(9) . . ?
C2 C3 H3B 119.8 . . ?
C4 C3 H3B 119.8 . . ?
C5 C4 C3 117.1(10) . . ?
C5 C4 H4B 121.4 . . ?
C3 C4 H4B 121.4 . . ?
N1 C5 C4 123.6(8) . . ?
N1 C5 C6 113.8(7) . . ?
C4 C5 C6 122.6(9) . . ?
N2 C6 C7 111.1(7) . . ?
N2 C6 C5 114.2(7) . . ?
C7 C6 C5 134.6(7) . . ?
C6 C7 C8 102.7(7) . . ?
C6 C7 H7B 128.6 . . ?
C8 C7 H7B 128.6 . . ?
N3 C8 C7 108.3(7) . . ?
N3 C8 C9 123.0(7) . . ?
C7 C8 C9 128.7(7) . . ?
C13 C9 C10 116.9(7) . . ?
C13 C9 C8 121.4(7) . . ?
C10 C9 C8 121.7(7) . . ?
C11 C10 C9 119.9(8) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 118.0(8) . . ?
C10 C11 H11B 121.0 . . ?
C12 C11 H11B 121.0 . . ?
N4 C12 C11 122.4(8) . . ?
N4 C12 H12E 118.8 . . ?
C11 C12 H12E 118.8 . . ?
N4 C13 C9 124.2(8) . . ?
N4 C13 H13A 117.9 . . ?
C9 C13 H13A 117.9 . . ?
N5 C14 C15 120.1(10) . . ?
N5 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C16 122.0(9) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C15 C16 C17 116.9(11) . . ?
C15 C16 H16A 121.5 . . ?
C17 C16 H16A 121.5 . . ?
C18 C17 C16 117.8(12) . . ?
C18 C17 H17A 121.1 . . ?
C16 C17 H17A 121.1 . . ?
N5 C18 C17 124.6(9) . . ?
N5 C18 C19 114.1(7) . . ?
C17 C18 C19 121.2(9) . . ?
N6 C19 C20 111.3(7) . . ?
N6 C19 C18 113.4(7) . . ?
C20 C19 C18 135.3(7) . . ?
C19 C20 C21 104.3(7) . . ?
C19 C20 H20A 127.9 . . ?
C21 C20 H20A 127.9 . . ?
N7 C21 C20 106.9(6) . . ?
N7 C21 C22 124.1(6) . . ?
C20 C21 C22 128.9(7) . . ?
C26 C22 C23 117.9(7) . . ?
C26 C22 C21 121.2(7) . . ?
C23 C22 C21 120.9(7) . . ?
C24 C23 C22 120.6(8) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 117.1(8) . . ?
C23 C24 H24A 121.5 . . ?
C25 C24 H24A 121.5 . . ?
N8 C25 C24 123.7(8) . . ?
N8 C25 H25A 118.2 . . ?
C24 C25 H25A 118.2 . . ?
N8 C26 C22 123.2(7) . . ?
N8 C26 H26A 118.4 . . ?
C22 C26 H26A 118.4 . . ?
N9 C27 C28 123.5(9) . . ?
N9 C27 H27A 118.2 . . ?
C28 C27 H27A 118.2 . . ?
C27 C28 C29 118.1(10) . . ?
C27 C28 H28A 120.9 . . ?
C29 C28 H28A 120.9 . . ?
C30 C29 C28 119.9(9) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 118.3(9) . . ?
C29 C30 H30A 120.9 . . ?
C31 C30 H30A 120.9 . . ?
N9 C31 C30 122.7(8) . . ?
N9 C31 C32 113.1(7) . . ?
C30 C31 C32 124.1(8) . . ?
N10 C32 C33 111.1(7) . . ?
N10 C32 C31 114.5(7) . . ?
C33 C32 C31 134.4(7) . . ?
C34 C33 C32 104.7(6) . . ?
C34 C33 H33A 127.7 . . ?
C32 C33 H33A 127.7 . . ?
N11 C34 C33 108.5(7) . . ?
N11 C34 C35 121.7(7) . . ?
C33 C34 C35 129.9(7) . . ?
C36 C35 C39 117.5(8) . . ?
C36 C35 C34 122.2(8) . . ?
C39 C35 C34 120.3(7) . . ?
C35 C36 C37 119.5(10) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C36 C37 C38 120.1(9) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
N12 C38 C37 121.5(9) . . ?
N12 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
N12 C39 C35 124.0(8) . . ?
N12 C39 H39A 118.0 . . ?
C35 C39 H39A 118.0 . . ?
N14 Fe2 N22 97.0(3) . . ?
N14 Fe2 N18 96.2(3) . . ?
N22 Fe2 N18 96.3(3) . . ?
N14 Fe2 N17 89.7(3) . . ?
N22 Fe2 N17 172.8(3) . . ?
N18 Fe2 N17 80.2(3) . . ?
N14 Fe2 N13 81.0(3) . . ?
N22 Fe2 N13 90.0(3) . . ?
N18 Fe2 N13 173.4(3) . . ?
N17 Fe2 N13 93.8(3) . . ?
N14 Fe2 N21 172.9(3) . . ?
N22 Fe2 N21 80.0(3) . . ?
N18 Fe2 N21 90.5(3) . . ?
N17 Fe2 N21 93.7(3) . . ?
N13 Fe2 N21 92.5(3) . . ?
C40 N13 C44 116.2(8) . . ?
C40 N13 Fe2 129.8(7) . . ?
C44 N13 Fe2 113.9(5) . . ?
C45 N14 N15 106.0(6) . . ?
C45 N14 Fe2 115.5(5) . . ?
N15 N14 Fe2 138.2(5) . . ?
C47 N15 N14 111.0(6) . . ?
C47 N15 H15B 124.5 . . ?
N14 N15 H15B 124.5 . . ?
C51 N16 C52 117.0(7) . . ?
C53 N17 C57 118.2(9) . . ?
C53 N17 Fe2 126.9(7) . . ?
C57 N17 Fe2 114.9(6) . . ?
C58 N18 N19 106.9(7) . . ?
C58 N18 Fe2 115.3(6) . . ?
N19 N18 Fe2 137.5(5) . . ?
C60 N19 N18 110.9(7) . . ?
C60 N19 H19A 124.6 . . ?
N18 N19 H19A 124.6 . . ?
C65 N20 C64 117.1(9) . . ?
C66 N21 C70 116.7(8) . . ?
C66 N21 Fe2 128.6(8) . . ?
C70 N21 Fe2 114.7(5) . . ?
C71 N22 N23 104.8(7) . . ?
C71 N22 Fe2 116.8(6) . . ?
N23 N22 Fe2 137.9(5) . . ?
C73 N23 N22 110.7(6) . . ?
C73 N23 H23B 124.6 . . ?
N22 N23 H23B 124.6 . . ?
C77 N24 C78 117.9(9) . . ?
N13 C40 C41 125.1(10) . . ?
N13 C40 H40A 117.4 . . ?
C41 C40 H40A 117.4 . . ?
C42 C41 C40 119.3(9) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C41 C42 C43 118.8(10) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 118.9(10) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
C43 C44 N13 121.6(8) . . ?
C43 C44 C45 126.2(9) . . ?
N13 C44 C45 112.2(7) . . ?
N14 C45 C46 110.9(7) . . ?
N14 C45 C44 117.1(7) . . ?
C46 C45 C44 132.0(8) . . ?
C47 C46 C45 104.4(7) . . ?
C47 C46 H46A 127.8 . . ?
C45 C46 H46A 127.8 . . ?
N15 C47 C46 107.7(7) . . ?
N15 C47 C48 122.2(7) . . ?
C46 C47 C48 130.1(7) . . ?
C49 C48 C52 119.0(7) . . ?
C49 C48 C47 120.2(7) . . ?
C52 C48 C47 120.7(7) . . ?
C48 C49 C50 118.3(8) . . ?
C48 C49 H49A 120.8 . . ?
C50 C49 H49A 120.8 . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
N16 C51 C50 123.5(8) . . ?
N16 C51 H51A 118.2 . . ?
C50 C51 H51A 118.2 . . ?
N16 C52 C48 122.8(8) . . ?
N16 C52 H52A 118.6 . . ?
C48 C52 H52A 118.6 . . ?
N17 C53 C54 121.9(9) . . ?
N17 C53 H53A 119.1 . . ?
C54 C53 H53A 119.1 . . ?
C55 C54 C53 119.1(11) . . ?
C55 C54 H54A 120.4 . . ?
C53 C54 H54A 120.4 . . ?
C56 C55 C54 118.6(11) . . ?
C56 C55 H55A 120.7 . . ?
C54 C55 H55A 120.7 . . ?
C55 C56 C57 119.0(10) . . ?
C55 C56 H56A 120.5 . . ?
C57 C56 H56A 120.5 . . ?
N17 C57 C56 123.2(9) . . ?
N17 C57 C58 113.4(8) . . ?
C56 C57 C58 123.4(8) . . ?
N18 C58 C59 110.5(9) . . ?
N18 C58 C57 115.8(8) . . ?
C59 C58 C57 133.7(9) . . ?
C60 C59 C58 104.3(8) . . ?
C60 C59 H59A 127.9 . . ?
C58 C59 H59A 127.9 . . ?
N19 C60 C59 107.4(7) . . ?
N19 C60 C61 124.5(8) . . ?
C59 C60 C61 128.0(7) . . ?
C62 C61 C65 118.0(9) . . ?
C62 C61 C60 120.6(8) . . ?
C65 C61 C60 121.4(7) . . ?
C63 C62 C61 118.5(10) . . ?
C63 C62 H62A 120.7 . . ?
C61 C62 H62A 120.7 . . ?
C64 C63 C62 120.0(9) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C63 C64 N20 123.2(10) . . ?
C63 C64 H64A 118.4 . . ?
N20 C64 H64A 118.4 . . ?
N20 C65 C61 123.0(8) . . ?
N20 C65 H65A 118.5 . . ?
C61 C65 H65A 118.5 . . ?
N21 C66 C67 123.5(12) . . ?
N21 C66 H66A 118.2 . . ?
C67 C66 H66A 118.2 . . ?
C68 C67 C66 120.1(11) . . ?
C68 C67 H67A 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C67 C68 C69 119.2(10) . . ?
C67 C68 H68A 120.4 . . ?
C69 C68 H68A 120.4 . . ?
C70 C69 C68 118.4(12) . . ?
C70 C69 H69A 120.8 . . ?
C68 C69 H69A 120.8 . . ?
N21 C70 C69 122.0(9) . . ?
N21 C70 C71 113.7(7) . . ?
C69 C70 C71 124.2(10) . . ?
N22 C71 C72 111.8(8) . . ?
N22 C71 C70 114.3(8) . . ?
C72 C71 C70 133.9(8) . . ?
C73 C72 C71 105.5(8) . . ?
C73 C72 H72A 127.2 . . ?
C71 C72 H72A 127.2 . . ?
N23 C73 C72 107.2(9) . . ?
N23 C73 C74 120.7(7) . . ?
C72 C73 C74 132.0(9) . . ?
C78 C74 C75 116.6(9) . . ?
C78 C74 C73 124.2(8) . . ?
C75 C74 C73 119.1(9) . . ?
C76 C75 C74 119.3(11) . . ?
C76 C75 H75A 120.4 . . ?
C74 C75 H75A 120.4 . . ?
C75 C76 C77 119.2(11) . . ?
C75 C76 H76A 120.4 . . ?
C77 C76 H76A 120.4 . . ?
N24 C77 C76 121.7(12) . . ?
N24 C77 H77A 119.2 . . ?
C76 C77 H77A 119.2 . . ?
N24 C78 C74 125.4(8) . . ?
N24 C78 H78A 117.3 . . ?
C74 C78 H78A 117.3 . . ?
N29 Fe3 N34 170.7(9) . . ?
N29 Fe3 N30 79.2(8) . . ?
N34 Fe3 N30 94.6(8) . . ?
N29 Fe3 N25 94.0(9) . . ?
N34 Fe3 N25 92.9(8) . . ?
N30 Fe3 N25 170.8(9) . . ?
N29 Fe3 N26 87.1(13) . . ?
N34 Fe3 N26 100.5(13) . . ?
N30 Fe3 N26 95.3(9) . . ?
N25 Fe3 N26 78.1(8) . . ?
N29 Fe3 N33 93.8(8) . . ?
N34 Fe3 N33 79.5(8) . . ?
N30 Fe3 N33 93.2(8) . . ?
N25 Fe3 N33 93.5(7) . . ?
N26 Fe3 N33 171.5(8) . . ?
C83 N25 C79 113(2) . . ?
C83 N25 Fe3 120.1(17) . . ?
C79 N25 Fe3 126.7(17) . . ?
C84 N26 N27 111(2) . . ?
C84 N26 Fe3 112(2) . . ?
N27 N26 Fe3 137.3(17) . . ?
N26 N27 C86 110(2) . . ?
N26 N27 H27B 124.8 . . ?
C86 N27 H27B 124.8 . . ?
C90 N28 C91 118(4) . . ?
C96 N29 C92 111(2) . . ?
C96 N29 Fe3 118.7(16) . . ?
C92 N29 Fe3 129.6(19) . . ?
N31 N30 C97 106.0(18) . . ?
N31 N30 Fe3 138.6(16) . . ?
C97 N30 Fe3 115.2(15) . . ?
N30 N31 C99 113(2) . . ?
N30 N31 H31A 123.4 . . ?
C99 N31 H31A 123.4 . . ?
C104 N32 C103 119(2) . . ?
C105 N33 C109 119.6(19) . . ?
C105 N33 Fe3 127.8(18) . . ?
C109 N33 Fe3 112.6(13) . . ?
N35 N34 C110 104.2(18) . . ?
N35 N34 Fe3 139.4(16) . . ?
C110 N34 Fe3 115.6(17) . . ?
C112 N35 N34 112(2) . . ?
C112 N35 H35A 124.1 . . ?
N34 N35 H35A 124.1 . . ?
C80 C79 N25 120(2) . . ?
C80 C79 H79A 119.8 . . ?
N25 C79 H79A 119.8 . . ?
C81 C80 C79 119(3) . . ?
C81 C80 H80A 120.6 . . ?
C79 C80 H80A 120.6 . . ?
C80 C81 C82 126(2) . . ?
C80 C81 H81A 117.2 . . ?
C82 C81 H81A 117.2 . . ?
C83 C82 C81 109(3) . . ?
C83 C82 H82A 125.7 . . ?
C81 C82 H82A 125.7 . . ?
N25 C83 C82 132(3) . . ?
N25 C83 C84 108(2) . . ?
C82 C83 C84 120(2) . . ?
N26 C84 C85 105(3) . . ?
N26 C84 C83 122(3) . . ?
C85 C84 C83 132(3) . . ?
C86 C85 C84 109(3) . . ?
C86 C85 H85A 125.7 . . ?
C84 C85 H85A 125.7 . . ?
C85 C86 N27 105(3) . . ?
C85 C86 C87 129(3) . . ?
N27 C86 C87 125(2) . . ?
C88 C87 C91 129(3) . . ?
C88 C87 C86 119(3) . . ?
C91 C87 C86 112(3) . . ?
C87 C88 C89 116(3) . . ?
C87 C88 H88A 122.2 . . ?
C89 C88 H88A 122.2 . . ?
C90 C89 C88 118(3) . . ?
C90 C89 H89A 120.9 . . ?
C88 C89 H89A 120.9 . . ?
N28 C90 C89 122(3) . . ?
N28 C90 H90A 118.8 . . ?
C89 C90 H90A 118.8 . . ?
C87 C91 N28 117(4) . . ?
C87 C91 H91A 121.7 . . ?
N28 C91 H91A 121.7 . . ?
C93 C92 N29 121(3) . . ?
C93 C92 H92A 119.3 . . ?
N29 C92 H92A 119.3 . . ?
C94 C93 C92 126(3) . . ?
C94 C93 H93A 117.1 . . ?
C92 C93 H93A 117.1 . . ?
C93 C94 C95 118(3) . . ?
C93 C94 H94A 120.8 . . ?
C95 C94 H94A 120.8 . . ?
C96 C95 C94 109(2) . . ?
C96 C95 H95A 125.6 . . ?
C94 C95 H95A 125.6 . . ?
N29 C96 C95 132(2) . . ?
N29 C96 C97 113(2) . . ?
C95 C96 C97 115(3) . . ?
N30 C97 C98 111(2) . . ?
N30 C97 C96 113(2) . . ?
C98 C97 C96 135(2) . . ?
C99 C98 C97 105(2) . . ?
C99 C98 H98A 127.6 . . ?
C97 C98 H98A 127.6 . . ?
C98 C99 N31 105(2) . . ?
C98 C99 C100 129(2) . . ?
N31 C99 C100 126(2) . . ?
C101 C100 C99 121(3) . . ?
C101 C100 C104 118(2) . . ?
C99 C100 C104 120(2) . . ?
C100 C101 C102 121(3) . . ?
C100 C101 H10B 119.3 . . ?
C102 C101 H10B 119.3 . . ?
C103 C102 C101 118(2) . . ?
C103 C102 H10C 120.8 . . ?
C101 C102 H10C 120.8 . . ?
C102 C103 N32 122(2) . . ?
C102 C103 H10D 118.9 . . ?
N32 C103 H10D 118.9 . . ?
N32 C104 C100 121(3) . . ?
N32 C104 H10E 119.6 . . ?
C100 C104 H10E 119.6 . . ?
N33 C105 C106 123(2) . . ?
N33 C105 H10F 118.3 . . ?
C106 C105 H10F 118.3 . . ?
C107 C106 C105 117(2) . . ?
C107 C106 H10G 121.3 . . ?
C105 C106 H10G 121.3 . . ?
C108 C107 C106 121(2) . . ?
C108 C107 H10H 119.3 . . ?
C106 C107 H10H 119.3 . . ?
C107 C108 C109 115(2) . . ?
C107 C108 H10I 122.4 . . ?
C109 C108 H10I 122.4 . . ?
N33 C109 C110 119.3(19) . . ?
N33 C109 C108 122.5(19) . . ?
C110 C109 C108 117(2) . . ?
C111 C110 N34 110(2) . . ?
C111 C110 C109 138(2) . . ?
N34 C110 C109 112(2) . . ?
C112 C111 C110 106(2) . . ?
C112 C111 H11F 127.2 . . ?
C110 C111 H11F 127.2 . . ?
N35 C112 C111 108(2) . . ?
N35 C112 C113 123(2) . . ?
C111 C112 C113 128(2) . . ?
C114 C113 C117 120.0 . . ?
C114 C113 C112 118.0(14) . . ?
C117 C113 C112 122.0(14) . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H11G 120.0 . . ?
C113 C114 H11G 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H11H 120.0 . . ?
C116 C115 H11H 120.0 . . ?
N36 C116 C115 120.0 . . ?
N36 C116 H11I 120.0 . . ?
C115 C116 H11I 120.0 . . ?
C117 N36 C116 120.0 . . ?
N36 C117 C113 120.0 . . ?
N36 C117 H11J 120.0 . . ?
C113 C117 H11J 120.0 . . ?
N126 Fe13 N134 93.4(16) . . ?
N126 Fe13 N130 96.8(9) . . ?
N134 Fe13 N130 97.1(9) . . ?
N126 Fe13 N133 171.0(12) . . ?
N134 Fe13 N133 79.6(9) . . ?
N130 Fe13 N133 89.7(9) . . ?
N126 Fe13 N125 81.5(9) . . ?
N134 Fe13 N125 87.4(9) . . ?
N130 Fe13 N125 175.2(10) . . ?
N133 Fe13 N125 92.6(9) . . ?
N126 Fe13 N129 92.8(15) . . ?
N134 Fe13 N129 173.6(11) . . ?
N130 Fe13 N129 80.3(9) . . ?
N133 Fe13 N129 94.4(10) . . ?
N125 Fe13 N129 95.3(10) . . ?
C179 N125 C183 116(2) . . ?
C179 N125 Fe13 130.6(18) . . ?
C183 N125 Fe13 113.3(14) . . ?
N127 N126 C184 101(2) . . ?
N127 N126 Fe13 139(2) . . ?
C184 N126 Fe13 118(2) . . ?
C186 N127 N126 111(2) . . ?
C186 N127 H12A 124.3 . . ?
N126 N127 H12A 124.3 . . ?
C191 N128 C190 117(5) . . ?
C192 N129 C196 114(2) . . ?
C192 N129 Fe13 130(2) . . ?
C196 N129 Fe13 115.5(17) . . ?
C197 N130 N131 106.2(18) . . ?
C197 N130 Fe13 115.0(17) . . ?
N131 N130 Fe13 138.1(16) . . ?
C199 N131 N130 111(2) . . ?
C199 N131 H13B 124.3 . . ?
N130 N131 H13B 124.3 . . ?
C203 N132 C204 117(3) . . ?
C209 N133 C205 115(2) . . ?
C209 N133 Fe13 119.0(14) . . ?
C205 N133 Fe13 125.8(16) . . ?
C210 N134 N135 102.3(19) . . ?
C210 N134 Fe13 117.1(16) . . ?
N135 N134 Fe13 139.7(18) . . ?
C212 N135 N134 112(2) . . ?
C212 N135 H13K 123.9 . . ?
N134 N135 H13K 123.9 . . ?
N125 C179 C180 122(3) . . ?
N125 C179 H17E 119.1 . . ?
C180 C179 H17E 119.1 . . ?
C181 C180 C179 122(3) . . ?
C181 C180 H18D 119.0 . . ?
C179 C180 H18D 119.0 . . ?
C180 C181 C182 123(3) . . ?
C180 C181 H18E 118.6 . . ?
C182 C181 H18E 118.6 . . ?
C181 C182 C183 113(2) . . ?
C181 C182 H18F 123.5 . . ?
C183 C182 H18F 123.5 . . ?
N125 C183 C184 115(2) . . ?
N125 C183 C182 123(2) . . ?
C184 C183 C182 122(3) . . ?
C185 C184 C183 132(4) . . ?
C185 C184 N126 116(3) . . ?
C183 C184 N126 111(3) . . ?
C184 C185 C186 101(3) . . ?
C184 C185 H18G 129.7 . . ?
C186 C185 H18G 129.7 . . ?
N127 C186 C187 119(3) . . ?
N127 C186 C185 111(3) . . ?
C187 C186 C185 129(3) . . ?
C191 C187 C186 133(3) . . ?
C191 C187 C188 109(3) . . ?
C186 C187 C188 119(3) . . ?
C189 C188 C187 119(3) . . ?
C189 C188 H18H 120.3 . . ?
C187 C188 H18H 120.3 . . ?
C190 C189 C188 119(3) . . ?
C190 C189 H18I 120.5 . . ?
C188 C189 H18I 120.5 . . ?
C189 C190 N128 125(4) . . ?
C189 C190 H19B 117.6 . . ?
N128 C190 H19B 117.6 . . ?
N128 C191 C187 130(4) . . ?
N128 C191 H19C 114.9 . . ?
C187 C191 H19C 114.9 . . ?
C193 C192 N129 130(2) . . ?
C193 C192 H19D 115.2 . . ?
N129 C192 H19D 115.2 . . ?
C192 C193 C194 112(3) . . ?
C192 C193 H19E 124.0 . . ?
C194 C193 H19E 124.0 . . ?
C195 C194 C193 122(2) . . ?
C195 C194 H19F 119.2 . . ?
C193 C194 H19F 119.2 . . ?
C194 C195 C196 118(2) . . ?
C194 C195 H19G 121.0 . . ?
C196 C195 H19G 121.0 . . ?
C195 C196 N129 124(2) . . ?
C195 C196 C197 125(2) . . ?
N129 C196 C197 111(2) . . ?
N130 C197 C198 108(2) . . ?
N130 C197 C196 117(2) . . ?
C198 C197 C196 134(2) . . ?
C199 C198 C197 106(2) . . ?
C199 C198 H19H 126.8 . . ?
C197 C198 H19H 126.8 . . ?
C198 C199 N131 108(2) . . ?
C198 C199 C200 130(2) . . ?
N131 C199 C200 122(3) . . ?
C204 C200 C201 117(2) . . ?
C204 C200 C199 122(2) . . ?
C201 C200 C199 121(3) . . ?
C200 C201 C202 117(2) . . ?
C200 C201 H20E 121.5 . . ?
C202 C201 H20E 121.5 . . ?
C203 C202 C201 119(3) . . ?
C203 C202 H20F 120.6 . . ?
C201 C202 H20F 120.6 . . ?
N132 C203 C202 125(3) . . ?
N132 C203 H20G 117.6 . . ?
C202 C203 H20G 117.6 . . ?
C200 C204 N132 125(3) . . ?
C200 C204 H20H 117.3 . . ?
N132 C204 H20H 117.3 . . ?
C206 C205 N133 118(2) . . ?
C206 C205 H20I 121.1 . . ?
N133 C205 H20I 121.1 . . ?
C207 C206 C205 124(2) . . ?
C207 C206 H20J 118.1 . . ?
C205 C206 H20J 118.1 . . ?
C206 C207 C208 123(2) . . ?
C206 C207 H20K 118.6 . . ?
C208 C207 H20K 118.6 . . ?
C209 C208 C207 112(3) . . ?
C209 C208 H20L 124.0 . . ?
C207 C208 H20L 124.0 . . ?
N133 C209 C208 127(2) . . ?
N133 C209 C210 108(2) . . ?
C208 C209 C210 124(2) . . ?
N134 C210 C211 113(2) . . ?
N134 C210 C209 115(2) . . ?
C211 C210 C209 131(3) . . ?
C212 C211 C210 103(2) . . ?
C212 C211 H21D 128.3 . . ?
C210 C211 H21D 128.3 . . ?
N135 C212 C211 109(2) . . ?
N135 C212 C213 120(3) . . ?
C211 C212 C213 131(3) . . ?
C214 C213 C217 120.0 . . ?
C214 C213 C212 126.4(17) . . ?
C217 C213 C212 112.7(17) . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H21E 120.0 . . ?
C213 C214 H21E 120.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 H21F 120.0 . . ?
C216 C215 H21F 120.0 . . ?
N136 C216 C215 120.0 . . ?
N136 C216 H21G 120.0 . . ?
C215 C216 H21G 120.0 . . ?
C216 N136 C217 120.0 . . ?
N136 C217 C213 120.0 . . ?
N136 C217 H21H 120.0 . . ?
C213 C217 H21H 120.0 . . ?
N38 Fe4 N46 97.0(7) . . ?
N38 Fe4 N42 93.2(8) . . ?
N46 Fe4 N42 95.5(8) . . ?
N38 Fe4 N45 174.1(7) . . ?
N46 Fe4 N45 81.3(6) . . ?
N42 Fe4 N45 92.6(8) . . ?
N38 Fe4 N41 87.7(7) . . ?
N46 Fe4 N41 174.7(7) . . ?
N42 Fe4 N41 81.7(8) . . ?
N45 Fe4 N41 94.2(6) . . ?
N38 Fe4 N37 79.9(8) . . ?
N46 Fe4 N37 88.5(9) . . ?
N42 Fe4 N37 172.4(9) . . ?
N45 Fe4 N37 94.4(7) . . ?
N41 Fe4 N37 94.8(8) . . ?
C122 N37 C118 116.8(18) . . ?
C122 N37 Fe4 117.0(12) . . ?
C118 N37 Fe4 126.2(16) . . ?
C123 N38 N39 104.7(17) . . ?
C123 N38 Fe4 114.4(14) . . ?
N39 N38 Fe4 140.9(16) . . ?
C125 N39 N38 113(2) . . ?
C125 N39 H39E 123.7 . . ?
N38 N39 H39E 123.7 . . ?
C135 N41 C131 119.6(17) . . ?
C135 N41 Fe4 114.0(13) . . ?
C131 N41 Fe4 126.2(14) . . ?
N43 N42 C136 103.9(15) . . ?
N43 N42 Fe4 139.7(17) . . ?
C136 N42 Fe4 114.6(13) . . ?
N42 N43 C138 111.8(17) . . ?
N42 N43 H43B 124.1 . . ?
C138 N43 H43B 124.1 . . ?
C143 N44 C142 118(3) . . ?
C144 N45 C148 117.4(15) . . ?
C144 N45 Fe4 127.5(13) . . ?
C148 N45 Fe4 114.7(10) . . ?
N47 N46 C149 106.9(18) . . ?
N47 N46 Fe4 136.6(16) . . ?
C149 N46 Fe4 115.7(13) . . ?
N46 N47 C151 111.0(17) . . ?
N46 N47 H47A 124.5 . . ?
C151 N47 H47A 124.5 . . ?
C156 N48 C155 115(3) . . ?
C119 C118 N37 120(2) . . ?
C119 C118 H11K 119.8 . . ?
N37 C118 H11K 119.8 . . ?
C120 C119 C118 124(3) . . ?
C120 C119 H11L 117.8 . . ?
C118 C119 H11L 117.8 . . ?
C119 C120 C121 116(2) . . ?
C119 C120 H12F 121.8 . . ?
C121 C120 H12F 121.8 . . ?
C122 C121 C120 117(2) . . ?
C122 C121 H12G 121.3 . . ?
C120 C121 H12G 121.3 . . ?
N37 C122 C121 124.4(18) . . ?
N37 C122 C123 110.9(17) . . ?
C121 C122 C123 125(2) . . ?
N38 C123 C124 110.5(17) . . ?
N38 C123 C122 118(2) . . ?
C124 C123 C122 131.9(19) . . ?
C125 C124 C123 104.2(18) . . ?
C125 C124 H12H 127.9 . . ?
C123 C124 H12H 127.9 . . ?
N39 C125 C124 107.6(18) . . ?
N39 C125 C126 123.0(19) . . ?
C124 C125 C126 128(2) . . ?
C127 C126 C130 120.0 . . ?
C127 C126 C125 118.9(13) . . ?
C130 C126 C125 121.0(13) . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H12I 120.0 . . ?
C128 C127 H12I 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H12J 120.0 . . ?
C127 C128 H12J 120.0 . . ?
N40 C129 C128 120.0 . . ?
N40 C129 H12K 120.0 . . ?
C128 C129 H12K 120.0 . . ?
C129 N40 C130 120.0 . . ?
N40 C130 C126 120.0 . . ?
N40 C130 H13C 120.0 . . ?
C126 C130 H13C 120.0 . . ?
C132 C131 N41 124(2) . . ?
C132 C131 H13E 118.0 . . ?
N41 C131 H13E 118.0 . . ?
C131 C132 C133 116(2) . . ?
C131 C132 H13F 121.8 . . ?
C133 C132 H13F 121.8 . . ?
C134 C133 C132 123(2) . . ?
C134 C133 H13G 118.5 . . ?
C132 C133 H13G 118.5 . . ?
C133 C134 C135 112(2) . . ?
C133 C134 H13H 123.8 . . ?
C135 C134 H13H 123.8 . . ?
N41 C135 C134 124.3(19) . . ?
N41 C135 C136 117(2) . . ?
C134 C135 C136 118(2) . . ?
C137 C136 N42 112.8(17) . . ?
C137 C136 C135 136(2) . . ?
N42 C136 C135 110.7(18) . . ?
C136 C137 C138 106.3(19) . . ?
C136 C137 H13I 126.9 . . ?
C138 C137 H13I 126.9 . . ?
N43 C138 C137 104.8(17) . . ?
N43 C138 C139 120.9(18) . . ?
C137 C138 C139 133(2) . . ?
C143 C139 C140 120(2) . . ?
C143 C139 C138 124(2) . . ?
C140 C139 C138 115.6(19) . . ?
C141 C140 C139 116(2) . . ?
C141 C140 H14E 121.8 . . ?
C139 C140 H14E 121.8 . . ?
C140 C141 C142 122(2) . . ?
C140 C141 H14F 119.2 . . ?
C142 C141 H14F 119.2 . . ?
N44 C142 C141 119(2) . . ?
N44 C142 H14G 120.6 . . ?
C141 C142 H14G 120.6 . . ?
N44 C143 C139 125(3) . . ?
N44 C143 H14H 117.4 . . ?
C139 C143 H14H 117.4 . . ?
N45 C144 C145 123.2(19) . . ?
N45 C144 H14I 118.4 . . ?
C145 C144 H14I 118.4 . . ?
C146 C145 C144 119.1(17) . . ?
C146 C145 H14J 120.5 . . ?
C144 C145 H14J 120.5 . . ?
C145 C146 C147 120.2(17) . . ?
C145 C146 H14K 119.9 . . ?
C147 C146 H14K 119.9 . . ?
C148 C147 C146 115.1(19) . . ?
C148 C147 H14L 122.5 . . ?
C146 C147 H14L 122.5 . . ?
N45 C148 C147 124.5(16) . . ?
N45 C148 C149 114.0(15) . . ?
C147 C148 C149 121.4(17) . . ?
N46 C149 C150 110.2(16) . . ?
N46 C149 C148 113.5(18) . . ?
C150 C149 C148 136(2) . . ?
C149 C150 C151 105(2) . . ?
C149 C150 H15F 127.4 . . ?
C151 C150 H15F 127.4 . . ?
N47 C151 C150 106.6(19) . . ?
N47 C151 C152 124(3) . . ?
C150 C151 C152 129(3) . . ?
C156 C152 C151 126(4) . . ?
C156 C152 C153 116(3) . . ?
C151 C152 C153 117(3) . . ?
C154 C153 C152 117(3) . . ?
C154 C153 H15G 121.5 . . ?
C152 C153 H15G 121.5 . . ?
C153 C154 C155 121(4) . . ?
C153 C154 H15H 119.6 . . ?
C155 C154 H15H 119.6 . . ?
N48 C155 C154 125(3) . . ?
N48 C155 H15I 117.3 . . ?
C154 C155 H15I 117.3 . . ?
C152 C156 N48 125(4) . . ?
C152 C156 H15J 117.4 . . ?
N48 C156 H15J 117.4 . . ?
N142 Fe14 N138 95.7(8) . . ?
N142 Fe14 N137 172.1(9) . . ?
N138 Fe14 N137 80.5(9) . . ?
N142 Fe14 N146 98.8(9) . . ?
N138 Fe14 N146 95.3(9) . . ?
N137 Fe14 N146 88.4(8) . . ?
N142 Fe14 N145 89.8(8) . . ?
N138 Fe14 N145 173.3(8) . . ?
N137 Fe14 N145 94.5(8) . . ?
N146 Fe14 N145 80.1(7) . . ?
N142 Fe14 N141 80.8(8) . . ?
N138 Fe14 N141 89.4(9) . . ?
N137 Fe14 N141 92.2(8) . . ?
N146 Fe14 N141 175.3(8) . . ?
N145 Fe14 N141 95.2(7) . . ?
C222 N137 C218 118(2) . . ?
C222 N137 Fe14 117.7(14) . . ?
C218 N137 Fe14 123.9(17) . . ?
C223 N138 N139 104.0(19) . . ?
C223 N138 Fe14 115.7(17) . . ?
N139 N138 Fe14 139.7(17) . . ?
N138 N139 C225 114(2) . . ?
N138 N139 H13J 123.0 . . ?
C225 N139 H13J 123.0 . . ?
C235 N141 C231 118(2) . . ?
C235 N141 Fe14 115.8(13) . . ?
C231 N141 Fe14 125.7(18) . . ?
N143 N142 C236 100.4(17) . . ?
N143 N142 Fe14 139.5(17) . . ?
C236 N142 Fe14 119.0(16) . . ?
N142 N143 C238 117(2) . . ?
N142 N143 H14N 121.5 . . ?
C238 N143 H14N 121.5 . . ?
C242 N144 C243 121(3) . . ?
C244 N145 C248 118.4(16) . . ?
C244 N145 Fe14 126.2(14) . . ?
C248 N145 Fe14 115.1(12) . . ?
N147 N146 C249 104(2) . . ?
N147 N146 Fe14 139.7(18) . . ?
C249 N146 Fe14 115.5(15) . . ?
C251 N147 N146 113(2) . . ?
C251 N147 H14P 123.7 . . ?
N146 N147 H14P 123.7 . . ?
C256 N148 C255 120(4) . . ?
N137 C218 C219 121(2) . . ?
N137 C218 H21I 119.7 . . ?
C219 C218 H21I 119.7 . . ?
C220 C219 C218 118(2) . . ?
C220 C219 H21J 121.1 . . ?
C218 C219 H21J 121.1 . . ?
C221 C220 C219 119(3) . . ?
C221 C220 H22A 120.7 . . ?
C219 C220 H22A 120.7 . . ?
C222 C221 C220 122(3) . . ?
C222 C221 H22B 119.0 . . ?
C220 C221 H22B 119.0 . . ?
C221 C222 N137 122(3) . . ?
C221 C222 C223 129(3) . . ?
N137 C222 C223 109(2) . . ?
N138 C223 C224 114(2) . . ?
N138 C223 C222 116(2) . . ?
C224 C223 C222 130(2) . . ?
C225 C224 C223 102(2) . . ?
C225 C224 H22C 129.0 . . ?
C223 C224 H22C 129.0 . . ?
N139 C225 C224 106(2) . . ?
N139 C225 C226 123(2) . . ?
C224 C225 C226 131(3) . . ?
C230 C226 C227 115(2) . . ?
C230 C226 C225 124(2) . . ?
C227 C226 C225 120(2) . . ?
C228 C227 C226 117(2) . . ?
C228 C227 H22D 121.7 . . ?
C226 C227 H22D 121.7 . . ?
C227 C228 C229 124(2) . . ?
C227 C228 H22E 118.2 . . ?
C229 C228 H22E 118.2 . . ?
N140 C229 C228 120(2) . . ?
N140 C229 H22F 120.1 . . ?
C228 C229 H22F 120.1 . . ?
C229 N140 C230 115.7(19) . . ?
N140 C230 C226 129(2) . . ?
N140 C230 H23F 115.4 . . ?
C226 C230 H23F 115.4 . . ?
N141 C231 C232 122(2) . . ?
N141 C231 H23G 119.2 . . ?
C232 C231 H23G 119.2 . . ?
C231 C232 C233 119(2) . . ?
C231 C232 H23H 120.7 . . ?
C233 C232 H23H 120.7 . . ?
C234 C233 C232 119(2) . . ?
C234 C233 H23I 120.4 . . ?
C232 C233 H23I 120.4 . . ?
C233 C234 C235 116(3) . . ?
C233 C234 H23J 122.0 . . ?
C235 C234 H23J 122.0 . . ?
N141 C235 C234 125.7(19) . . ?
N141 C235 C236 115.4(19) . . ?
C234 C235 C236 119(2) . . ?
C237 C236 N142 112.0(19) . . ?
C237 C236 C235 139(2) . . ?
N142 C236 C235 109(2) . . ?
C236 C237 C238 108(2) . . ?
C236 C237 H23K 126.0 . . ?
C238 C237 H23K 126.0 . . ?
N143 C238 C237 102.4(19) . . ?
N143 C238 C239 125(2) . . ?
C237 C238 C239 133(2) . . ?
C240 C239 C243 124(2) . . ?
C240 C239 C238 118(2) . . ?
C243 C239 C238 118(3) . . ?
C239 C240 C241 116(2) . . ?
C239 C240 H24B 121.9 . . ?
C241 C240 H24B 121.9 . . ?
C240 C241 C242 121(2) . . ?
C240 C241 H24C 119.6 . . ?
C242 C241 H24C 119.6 . . ?
N144 C242 C241 120(2) . . ?
N144 C242 H24D 119.8 . . ?
C241 C242 H24D 119.8 . . ?
N144 C243 C239 118(3) . . ?
N144 C243 H24E 121.0 . . ?
C239 C243 H24E 121.0 . . ?
N145 C244 C245 120.8(19) . . ?
N145 C244 H24F 119.6 . . ?
C245 C244 H24F 119.6 . . ?
C246 C245 C244 120(2) . . ?
C246 C245 H24G 119.8 . . ?
C244 C245 H24G 119.8 . . ?
C245 C246 C247 120.4(19) . . ?
C245 C246 H24H 119.8 . . ?
C247 C246 H24H 119.8 . . ?
C246 C247 C248 117(2) . . ?
C246 C247 H24I 121.3 . . ?
C248 C247 H24I 121.3 . . ?
N145 C248 C247 122.2(18) . . ?
N145 C248 C249 113.3(17) . . ?
C247 C248 C249 124(2) . . ?
N146 C249 C250 111.2(18) . . ?
N146 C249 C248 114.9(19) . . ?
C250 C249 C248 133.9(19) . . ?
C251 C250 C249 103(2) . . ?
C251 C250 H25B 128.3 . . ?
C249 C250 H25B 128.3 . . ?
N147 C251 C250 109(3) . . ?
N147 C251 C252 121(3) . . ?
C250 C251 C252 130(3) . . ?
C253 C252 C256 119(4) . . ?
C253 C252 C251 126(4) . . ?
C256 C252 C251 114(4) . . ?
C252 C253 C254 121(4) . . ?
C252 C253 H25C 119.7 . . ?
C254 C253 H25C 119.7 . . ?
C255 C254 C253 118(4) . . ?
C255 C254 H25D 120.8 . . ?
C253 C254 H25D 120.8 . . ?
N148 C255 C254 119(4) . . ?
N148 C255 H25E 120.4 . . ?
C254 C255 H25E 120.4 . . ?
N148 C256 C252 122(4) . . ?
N148 C256 H25F 119.1 . . ?
C252 C256 H25F 119.1 . . ?
Cl3 Fe5 Cl2 109.68(9) . . ?
Cl3 Fe5 Cl1 109.36(10) . . ?
Cl2 Fe5 Cl1 109.47(10) . . ?
Cl3 Fe5 Cl4 109.36(9) . . ?
Cl2 Fe5 Cl4 109.47(10) . . ?
Cl1 Fe5 Cl4 109.49(10) . . ?
Cl6 Fe6 Cl6 109.9(3) . 2_755 ?
Cl6 Fe6 Cl5B 85(4) . 2_755 ?
Cl6 Fe6 Cl5B 123(2) 2_755 2_755 ?
Cl6 Fe6 Cl5B 123(2) . . ?
Cl6 Fe6 Cl5B 85(4) 2_755 . ?
Cl5B Fe6 Cl5B 133(6) 2_755 . ?
Cl6 Fe6 Cl5A 108.4(2) . . ?
Cl6 Fe6 Cl5A 109.8(4) 2_755 . ?
Cl6 Fe6 Cl5A 109.8(4) . 2_755 ?
Cl6 Fe6 Cl5A 108.4(2) 2_755 2_755 ?
Cl5A Fe6 Cl5A 110.5(5) . 2_755 ?
F4 B1 F2 111.3(11) . . ?
F4 B1 F3 111.1(10) . . ?
F2 B1 F3 107.4(10) . . ?
F4 B1 F1 110.2(9) . . ?
F2 B1 F1 107.3(11) . . ?
F3 B1 F1 109.4(10) . . ?
F8 B2 F6 110.8(13) . . ?
F8 B2 F5 110.5(13) . . ?
F6 B2 F5 109.0(13) . . ?
F8 B2 F7 108.6(13) . . ?
F6 B2 F7 108.9(13) . . ?
F5 B2 F7 108.9(13) . . ?
F58 B12 F57 111.9(12) . . ?
F58 B12 F55 110.3(12) . . ?
F57 B12 F55 108.5(12) . . ?
F58 B12 F56 110.4(12) . . ?
F57 B12 F56 106.6(12) . . ?
F55 B12 F56 109.0(12) . . ?
F9 B3 F10 112.6(13) . . ?
F9 B3 F11 108.7(12) . . ?
F10 B3 F11 110.5(13) . . ?
F9 B3 F12 110.7(13) . . ?
F10 B3 F12 106.6(12) . . ?
F11 B3 F12 107.6(13) . . ?
F16 B5 F18 112.4(8) . . ?
F16 B5 F15 109.6(8) . . ?
F18 B5 F15 109.8(8) . . ?
F16 B5 F17 107.9(8) . . ?
F18 B5 F17 109.5(8) . . ?
F15 B5 F17 107.5(9) . . ?
F22 B6 F20 110.2(12) . . ?
F22 B6 F19 109.5(12) . . ?
F20 B6 F19 110.2(12) . . ?
F22 B6 F21 108.5(12) . . ?
F20 B6 F21 109.9(12) . . ?
F19 B6 F21 108.5(12) . . ?
F23 B7 F26 113.4(10) . . ?
F23 B7 F25 109.7(8) . . ?
F26 B7 F25 111.6(10) . . ?
F23 B7 F24 108.0(10) . . ?
F26 B7 F24 105.4(8) . . ?
F25 B7 F24 108.5(9) . . ?
F30 B8 F29 113.9(19) . . ?
F30 B8 F27 109.8(18) . . ?
F29 B8 F27 108(2) . . ?
F30 B8 F28 110.9(18) . . ?
F29 B8 F28 106.4(18) . . ?
F27 B8 F28 107.2(19) . . ?
O1S C1S C2S 116(2) . . ?
O1S C1S C3S 124(2) . . ?
C2S C1S C3S 119.8(17) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2S C4S C6S 120.7(17) . . ?
O2S C4S C5S 119.1(17) . . ?
C6S C4S C5S 120.1(19) . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C6S H6SA 109.5 . . ?
C4S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C4S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O3S C7S C9S 128(3) . . ?
O3S C7S C8S 110(3) . . ?
C9S C7S C8S 119(3) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S C9S H9SA 109.5 . . ?
C7S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C7S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O4S C10S C12S 126(2) . . ?
O4S C10S C11S 117(2) . . ?
C12S C10S C11S 117.2(18) . . ?
C10S C11S H11C 109.5 . . ?
C10S C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C10S C11S H11E 109.5 . . ?
H11C C11S H11E 109.5 . . ?
H11D C11S H11E 109.5 . . ?
C10S C12S H12B 109.5 . . ?
C10S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C10S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
O5S C13S C15S 120.2(19) . . ?
O5S C13S C14S 120.6(17) . . ?
C15S C13S C14S 119(2) . . ?
C13S C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C13S C14S H14D 109.5 . . ?
H14B C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
C13S C15S H15C 109.5 . . ?
C13S C15S H15D 109.5 . . ?
H15C C15S H15D 109.5 . . ?
C13S C15S H15E 109.5 . . ?
H15C C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
O6S C16S C17S 119.7(17) . . ?
O6S C16S C18S 120.2(16) . . ?
C17S C16S C18S 120.0(18) . . ?
C16S C17S H17B 109.5 . . ?
C16S C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
C16S C17S H17D 109.5 . . ?
H17B C17S H17D 109.5 . . ?
H17C C17S H17D 109.5 . . ?
C16S C18S H18A 109.5 . . ?
C16S C18S H18B 109.5 . . ?
H18A C18S H18B 109.5 . . ?
C16S C18S H18C 109.5 . . ?
H18A C18S H18C 109.5 . . ?
H18B C18S H18C 109.5 . . ?
O7S C19S C20S 121.1(18) . . ?
O7S C19S C21S 120.0(18) . . ?
C20S C19S C21S 118.9(19) . . ?
C19S C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
C19S C20S H20D 109.5 . . ?
H20B C20S H20D 109.5 . . ?
H20C C20S H20D 109.5 . . ?
C19S C21S H21A 109.5 . . ?
C19S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
C19S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C8 -1.4(7) . . . . ?
Fe1 N2 N3 C8 169.3(5) . . . . ?
C19 N6 N7 C21 -1.1(8) . . . . ?
Fe1 N6 N7 C21 171.2(6) . . . . ?
C32 N10 N11 C34 -0.2(8) . . . . ?
Fe1 N10 N11 C34 168.7(6) . . . . ?
C5 N1 C1 C2 0.5(15) . . . . ?
Fe1 N1 C1 C2 -178.6(8) . . . . ?
N1 C1 C2 C3 -0.2(18) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -2.1(19) . . . . ?
C1 N1 C5 C4 -1.7(14) . . . . ?
Fe1 N1 C5 C4 177.5(8) . . . . ?
C1 N1 C5 C6 -179.4(8) . . . . ?
Fe1 N1 C5 C6 -0.2(9) . . . . ?
C3 C4 C5 N1 2.4(17) . . . . ?
C3 C4 C5 C6 180.0(10) . . . . ?
N3 N2 C6 C7 2.2(8) . . . . ?
Fe1 N2 C6 C7 -170.9(5) . . . . ?
N3 N2 C6 C5 179.5(6) . . . . ?
Fe1 N2 C6 C5 6.4(8) . . . . ?
N1 C5 C6 N2 -4.0(10) . . . . ?
C4 C5 C6 N2 178.3(9) . . . . ?
N1 C5 C6 C7 172.5(8) . . . . ?
C4 C5 C6 C7 -5.3(15) . . . . ?
N2 C6 C7 C8 -2.2(8) . . . . ?
C5 C6 C7 C8 -178.7(9) . . . . ?
N2 N3 C8 C7 0.1(8) . . . . ?
N2 N3 C8 C9 179.2(6) . . . . ?
C6 C7 C8 N3 1.2(8) . . . . ?
C6 C7 C8 C9 -177.8(7) . . . . ?
N3 C8 C9 C13 -42.1(10) . . . . ?
C7 C8 C9 C13 136.8(8) . . . . ?
N3 C8 C9 C10 139.4(8) . . . . ?
C7 C8 C9 C10 -41.6(11) . . . . ?
C13 C9 C10 C11 1.9(12) . . . . ?
C8 C9 C10 C11 -179.6(7) . . . . ?
C9 C10 C11 C12 -1.9(13) . . . . ?
C13 N4 C12 C11 1.8(13) . . . . ?
C10 C11 C12 N4 0.1(14) . . . . ?
C12 N4 C13 C9 -1.8(12) . . . . ?
C10 C9 C13 N4 0.0(12) . . . . ?
C8 C9 C13 N4 -178.5(7) . . . . ?
C18 N5 C14 C15 -1.1(15) . . . . ?
Fe1 N5 C14 C15 172.9(9) . . . . ?
N5 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C14 N5 C18 C17 -1.1(15) . . . . ?
Fe1 N5 C18 C17 -175.7(9) . . . . ?
C14 N5 C18 C19 175.3(8) . . . . ?
Fe1 N5 C18 C19 0.7(10) . . . . ?
C16 C17 C18 N5 0.0(18) . . . . ?
C16 C17 C18 C19 -176.2(11) . . . . ?
N7 N6 C19 C20 0.5(9) . . . . ?
Fe1 N6 C19 C20 -173.8(6) . . . . ?
N7 N6 C19 C18 -177.7(7) . . . . ?
Fe1 N6 C19 C18 8.0(9) . . . . ?
N5 C18 C19 N6 -5.6(11) . . . . ?
C17 C18 C19 N6 170.9(9) . . . . ?
N5 C18 C19 C20 176.7(9) . . . . ?
C17 C18 C19 C20 -6.7(17) . . . . ?
N6 C19 C20 C21 0.2(10) . . . . ?
C18 C19 C20 C21 177.9(10) . . . . ?
N6 N7 C21 C20 1.3(9) . . . . ?
N6 N7 C21 C22 178.0(7) . . . . ?
C19 C20 C21 N7 -0.9(9) . . . . ?
C19 C20 C21 C22 -177.4(8) . . . . ?
N7 C21 C22 C26 -39.6(13) . . . . ?
C20 C21 C22 C26 136.4(10) . . . . ?
N7 C21 C22 C23 140.7(9) . . . . ?
C20 C21 C22 C23 -43.3(14) . . . . ?
C26 C22 C23 C24 0.6(17) . . . . ?
C21 C22 C23 C24 -179.6(10) . . . . ?
C22 C23 C24 C25 -0.6(19) . . . . ?
C26 N8 C25 C24 2.4(18) . . . . ?
C23 C24 C25 N8 -1(2) . . . . ?
C25 N8 C26 C22 -2.3(15) . . . . ?
C23 C22 C26 N8 0.9(15) . . . . ?
C21 C22 C26 N8 -178.8(9) . . . . ?
C31 N9 C27 C28 -0.9(14) . . . . ?
Fe1 N9 C27 C28 172.3(9) . . . . ?
N9 C27 C28 C29 3.8(19) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C28 C29 C30 C31 1.4(18) . . . . ?
C27 N9 C31 C30 -1.9(13) . . . . ?
Fe1 N9 C31 C30 -176.0(7) . . . . ?
C27 N9 C31 C32 175.3(7) . . . . ?
Fe1 N9 C31 C32 1.3(9) . . . . ?
C29 C30 C31 N9 1.6(15) . . . . ?
C29 C30 C31 C32 -175.3(10) . . . . ?
N11 N10 C32 C33 0.9(8) . . . . ?
Fe1 N10 C32 C33 -170.6(5) . . . . ?
N11 N10 C32 C31 -178.0(6) . . . . ?
Fe1 N10 C32 C31 10.5(9) . . . . ?
N9 C31 C32 N10 -7.4(10) . . . . ?
C30 C31 C32 N10 169.7(8) . . . . ?
N9 C31 C32 C33 173.9(8) . . . . ?
C30 C31 C32 C33 -8.9(15) . . . . ?
N10 C32 C33 C34 -1.3(9) . . . . ?
C31 C32 C33 C34 177.4(9) . . . . ?
N10 N11 C34 C33 -0.6(8) . . . . ?
N10 N11 C34 C35 178.4(6) . . . . ?
C32 C33 C34 N11 1.1(8) . . . . ?
C32 C33 C34 C35 -177.8(8) . . . . ?
N11 C34 C35 C36 140.0(8) . . . . ?
C33 C34 C35 C36 -41.2(12) . . . . ?
N11 C34 C35 C39 -42.8(11) . . . . ?
C33 C34 C35 C39 135.9(9) . . . . ?
C39 C35 C36 C37 -1.1(12) . . . . ?
C34 C35 C36 C37 176.2(8) . . . . ?
C35 C36 C37 C38 1.7(15) . . . . ?
C39 N12 C38 C37 3.7(15) . . . . ?
C36 C37 C38 N12 -3.1(17) . . . . ?
C38 N12 C39 C35 -3.1(13) . . . . ?
C36 C35 C39 N12 1.9(12) . . . . ?
C34 C35 C39 N12 -175.4(8) . . . . ?
C45 N14 N15 C47 -0.8(9) . . . . ?
Fe2 N14 N15 C47 171.4(6) . . . . ?
C58 N18 N19 C60 -0.6(8) . . . . ?
Fe2 N18 N19 C60 172.4(6) . . . . ?
C71 N22 N23 C73 -1.4(10) . . . . ?
Fe2 N22 N23 C73 169.4(6) . . . . ?
C44 N13 C40 C41 -0.8(17) . . . . ?
Fe2 N13 C40 C41 -177.2(10) . . . . ?
N13 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C44 2(2) . . . . ?
C42 C43 C44 N13 -2.6(16) . . . . ?
C42 C43 C44 C45 178.2(11) . . . . ?
C40 N13 C44 C43 2.1(14) . . . . ?
Fe2 N13 C44 C43 179.1(8) . . . . ?
C40 N13 C44 C45 -178.6(9) . . . . ?
Fe2 N13 C44 C45 -1.7(9) . . . . ?
N15 N14 C45 C46 0.8(9) . . . . ?
Fe2 N14 C45 C46 -173.5(5) . . . . ?
N15 N14 C45 C44 -179.2(7) . . . . ?
Fe2 N14 C45 C44 6.5(10) . . . . ?
C43 C44 C45 N14 176.1(9) . . . . ?
N13 C44 C45 N14 -3.1(11) . . . . ?
C43 C44 C45 C46 -3.9(16) . . . . ?
N13 C44 C45 C46 176.9(8) . . . . ?
N14 C45 C46 C47 -0.5(9) . . . . ?
C44 C45 C46 C47 179.5(9) . . . . ?
N14 N15 C47 C46 0.4(9) . . . . ?
N14 N15 C47 C48 180.0(6) . . . . ?
C45 C46 C47 N15 0.0(9) . . . . ?
C45 C46 C47 C48 -179.4(7) . . . . ?
N15 C47 C48 C49 141.1(8) . . . . ?
C46 C47 C48 C49 -39.5(12) . . . . ?
N15 C47 C48 C52 -43.4(11) . . . . ?
C46 C47 C48 C52 136.0(9) . . . . ?
C52 C48 C49 C50 2.3(13) . . . . ?
C47 C48 C49 C50 177.8(8) . . . . ?
C48 C49 C50 C51 -2.5(14) . . . . ?
C52 N16 C51 C50 2.7(12) . . . . ?
C49 C50 C51 N16 0.0(15) . . . . ?
C51 N16 C52 C48 -3.0(11) . . . . ?
C49 C48 C52 N16 0.5(12) . . . . ?
C47 C48 C52 N16 -175.0(7) . . . . ?
C57 N17 C53 C54 -0.1(13) . . . . ?
Fe2 N17 C53 C54 177.3(7) . . . . ?
N17 C53 C54 C55 0.8(15) . . . . ?
C53 C54 C55 C56 0.1(16) . . . . ?
C54 C55 C56 C57 -1.7(16) . . . . ?
C53 N17 C57 C56 -1.6(13) . . . . ?
Fe2 N17 C57 C56 -179.2(7) . . . . ?
C53 N17 C57 C58 179.2(8) . . . . ?
Fe2 N17 C57 C58 1.5(9) . . . . ?
C55 C56 C57 N17 2.5(15) . . . . ?
C55 C56 C57 C58 -178.4(9) . . . . ?
N19 N18 C58 C59 0.4(9) . . . . ?
Fe2 N18 C58 C59 -174.4(6) . . . . ?
N19 N18 C58 C57 -177.3(7) . . . . ?
Fe2 N18 C58 C57 7.9(9) . . . . ?
N17 C57 C58 N18 -6.2(11) . . . . ?
C56 C57 C58 N18 174.6(8) . . . . ?
N17 C57 C58 C59 176.9(9) . . . . ?
C56 C57 C58 C59 -2.4(16) . . . . ?
N18 C58 C59 C60 0.0(10) . . . . ?
C57 C58 C59 C60 177.1(9) . . . . ?
N18 N19 C60 C59 0.6(9) . . . . ?
N18 N19 C60 C61 178.7(7) . . . . ?
C58 C59 C60 N19 -0.4(9) . . . . ?
C58 C59 C60 C61 -178.4(8) . . . . ?
N19 C60 C61 C62 142.3(9) . . . . ?
C59 C60 C61 C62 -40.1(14) . . . . ?
N19 C60 C61 C65 -39.3(13) . . . . ?
C59 C60 C61 C65 138.4(9) . . . . ?
C65 C61 C62 C63 1.1(15) . . . . ?
C60 C61 C62 C63 179.5(10) . . . . ?
C61 C62 C63 C64 -1.9(17) . . . . ?
C62 C63 C64 N20 -0.6(18) . . . . ?
C65 N20 C64 C63 4.0(15) . . . . ?
C64 N20 C65 C61 -4.9(14) . . . . ?
C62 C61 C65 N20 2.5(14) . . . . ?
C60 C61 C65 N20 -176.0(9) . . . . ?
C70 N21 C66 C67 1.6(15) . . . . ?
Fe2 N21 C66 C67 179.8(8) . . . . ?
N21 C66 C67 C68 -0.1(18) . . . . ?
C66 C67 C68 C69 -2.2(19) . . . . ?
C67 C68 C69 C70 2.8(18) . . . . ?
C66 N21 C70 C69 -0.9(14) . . . . ?
Fe2 N21 C70 C69 -179.3(8) . . . . ?
C66 N21 C70 C71 -178.3(8) . . . . ?
Fe2 N21 C70 C71 3.4(10) . . . . ?
C68 C69 C70 N21 -1.3(16) . . . . ?
C68 C69 C70 C71 175.8(10) . . . . ?
N23 N22 C71 C72 0.6(11) . . . . ?
Fe2 N22 C71 C72 -172.5(7) . . . . ?
N23 N22 C71 C70 -179.7(8) . . . . ?
Fe2 N22 C71 C70 7.2(11) . . . . ?
N21 C70 C71 N22 -6.9(12) . . . . ?
C69 C70 C71 N22 175.8(10) . . . . ?
N21 C70 C71 C72 172.8(11) . . . . ?
C69 C70 C71 C72 -4.5(19) . . . . ?
N22 C71 C72 C73 0.4(13) . . . . ?
C70 C71 C72 C73 -179.2(11) . . . . ?
N22 N23 C73 C72 1.7(11) . . . . ?
N22 N23 C73 C74 178.8(8) . . . . ?
C71 C72 C73 N23 -1.3(12) . . . . ?
C71 C72 C73 C74 -177.9(10) . . . . ?
N23 C73 C74 C78 -44.8(15) . . . . ?
C72 C73 C74 C78 131.4(12) . . . . ?
N23 C73 C74 C75 139.4(12) . . . . ?
C72 C73 C74 C75 -44.3(18) . . . . ?
C78 C74 C75 C76 1(2) . . . . ?
C73 C74 C75 C76 177.3(14) . . . . ?
C74 C75 C76 C77 -2(2) . . . . ?
C78 N24 C77 C76 0(2) . . . . ?
C75 C76 C77 N24 2(3) . . . . ?
C77 N24 C78 C74 -1.5(16) . . . . ?
C75 C74 C78 N24 0.7(16) . . . . ?
C73 C74 C78 N24 -175.1(9) . . . . ?
C84 N26 N27 C86 -3(5) . . . . ?
Fe3 N26 N27 C86 -178(3) . . . . ?
C97 N30 N31 C99 1(3) . . . . ?
Fe3 N30 N31 C99 175.0(19) . . . . ?
C110 N34 N35 C112 1(3) . . . . ?
Fe3 N34 N35 C112 169(2) . . . . ?
C83 N25 C79 C80 -14(4) . . . . ?
Fe3 N25 C79 C80 171(2) . . . . ?
N25 C79 C80 C81 15(5) . . . . ?
C79 C80 C81 C82 -6(6) . . . . ?
C80 C81 C82 C83 -2(6) . . . . ?
C79 N25 C83 C82 5(6) . . . . ?
Fe3 N25 C83 C82 -179(4) . . . . ?
C79 N25 C83 C84 -172(3) . . . . ?
Fe3 N25 C83 C84 4(4) . . . . ?
C81 C82 C83 N25 3(6) . . . . ?
C81 C82 C83 C84 179(4) . . . . ?
N27 N26 C84 C85 2(6) . . . . ?
Fe3 N26 C84 C85 178(3) . . . . ?
N27 N26 C84 C83 -170(5) . . . . ?
Fe3 N26 C84 C83 6(6) . . . . ?
N25 C83 C84 N26 -7(6) . . . . ?
C82 C83 C84 N26 176(5) . . . . ?
N25 C83 C84 C85 -176(6) . . . . ?
C82 C83 C84 C85 7(8) . . . . ?
N26 C84 C85 C86 0(6) . . . . ?
C83 C84 C85 C86 170(5) . . . . ?
C84 C85 C86 N27 -2(5) . . . . ?
C84 C85 C86 C87 172(4) . . . . ?
N26 N27 C86 C85 3(4) . . . . ?
N26 N27 C86 C87 -171(4) . . . . ?
C85 C86 C87 C88 -42(7) . . . . ?
N27 C86 C87 C88 130(4) . . . . ?
C85 C86 C87 C91 137(5) . . . . ?
N27 C86 C87 C91 -50(6) . . . . ?
C91 C87 C88 C89 -10(7) . . . . ?
C86 C87 C88 C89 170(3) . . . . ?
C87 C88 C89 C90 5(5) . . . . ?
C91 N28 C90 C89 -6(6) . . . . ?
C88 C89 C90 N28 3(5) . . . . ?
C88 C87 C91 N28 7(8) . . . . ?
C86 C87 C91 N28 -173(4) . . . . ?
C90 N28 C91 C87 2(7) . . . . ?
C96 N29 C92 C93 12(4) . . . . ?
Fe3 N29 C92 C93 -174(2) . . . . ?
N29 C92 C93 C94 -21(5) . . . . ?
C92 C93 C94 C95 15(5) . . . . ?
C93 C94 C95 C96 -2(4) . . . . ?
C92 N29 C96 C95 0(4) . . . . ?
Fe3 N29 C96 C95 -175(2) . . . . ?
C92 N29 C96 C97 176(2) . . . . ?
Fe3 N29 C96 C97 1(3) . . . . ?
C94 C95 C96 N29 -5(4) . . . . ?
C94 C95 C96 C97 179(2) . . . . ?
N31 N30 C97 C98 -2(3) . . . . ?
Fe3 N30 C97 C98 -177.1(16) . . . . ?
N31 N30 C97 C96 -175(2) . . . . ?
Fe3 N30 C97 C96 10(3) . . . . ?
N29 C96 C97 N30 -7(3) . . . . ?
C95 C96 C97 N30 170(2) . . . . ?
N29 C96 C97 C98 -178(3) . . . . ?
C95 C96 C97 C98 -1(4) . . . . ?
N30 C97 C98 C99 1(3) . . . . ?
C96 C97 C98 C99 172(3) . . . . ?
C97 C98 C99 N31 -1(2) . . . . ?
C97 C98 C99 C100 -180(2) . . . . ?
N30 N31 C99 C98 -1(3) . . . . ?
N30 N31 C99 C100 179(2) . . . . ?
C98 C99 C100 C101 -45(4) . . . . ?
N31 C99 C100 C101 136(3) . . . . ?
C98 C99 C100 C104 137(3) . . . . ?
N31 C99 C100 C104 -42(4) . . . . ?
C99 C100 C101 C102 179(3) . . . . ?
C104 C100 C101 C102 -3(4) . . . . ?
C100 C101 C102 C103 4(4) . . . . ?
C101 C102 C103 N32 -3(4) . . . . ?
C104 N32 C103 C102 0(4) . . . . ?
C103 N32 C104 C100 1(4) . . . . ?
C101 C100 C104 N32 1(4) . . . . ?
C99 C100 C104 N32 179(3) . . . . ?
C109 N33 C105 C106 -2(3) . . . . ?
Fe3 N33 C105 C106 179.6(18) . . . . ?
N33 C105 C106 C107 0(4) . . . . ?
C105 C106 C107 C108 6(4) . . . . ?
C106 C107 C108 C109 -8(3) . . . . ?
C105 N33 C109 C110 -170(2) . . . . ?
Fe3 N33 C109 C110 9(3) . . . . ?
C105 N33 C109 C108 -1(3) . . . . ?
Fe3 N33 C109 C108 177.7(16) . . . . ?
C107 C108 C109 N33 6(3) . . . . ?
C107 C108 C109 C110 175(2) . . . . ?
N35 N34 C110 C111 1(3) . . . . ?
Fe3 N34 C110 C111 -170.4(17) . . . . ?
N35 N34 C110 C109 179(2) . . . . ?
Fe3 N34 C110 C109 7(3) . . . . ?
N33 C109 C110 C111 166(3) . . . . ?
C108 C109 C110 C111 -4(4) . . . . ?
N33 C109 C110 N34 -11(3) . . . . ?
C108 C109 C110 N34 180(2) . . . . ?
N34 C110 C111 C112 -3(3) . . . . ?
C109 C110 C111 C112 -179(3) . . . . ?
N34 N35 C112 C111 -3(3) . . . . ?
N34 N35 C112 C113 173(2) . . . . ?
C110 C111 C112 N35 4(3) . . . . ?
C110 C111 C112 C113 -172(3) . . . . ?
N35 C112 C113 C114 145(2) . . . . ?
C111 C112 C113 C114 -40(4) . . . . ?
N35 C112 C113 C117 -37(4) . . . . ?
C111 C112 C113 C117 138(2) . . . . ?
C117 C113 C114 C115 0.0 . . . . ?
C112 C113 C114 C115 178(2) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 N36 0.0 . . . . ?
C115 C116 N36 C117 0.0 . . . . ?
C116 N36 C117 C113 0.0 . . . . ?
C114 C113 C117 N36 0.0 . . . . ?
C112 C113 C117 N36 -178(2) . . . . ?
C184 N126 N127 C186 -3(5) . . . . ?
Fe13 N126 N127 C186 159(4) . . . . ?
C197 N130 N131 C199 3(3) . . . . ?
Fe13 N130 N131 C199 172(2) . . . . ?
C210 N134 N135 C212 0(3) . . . . ?
Fe13 N134 N135 C212 169(2) . . . . ?
C183 N125 C179 C180 -1(4) . . . . ?
Fe13 N125 C179 C180 -176(2) . . . . ?
N125 C179 C180 C181 -9(5) . . . . ?
C179 C180 C181 C182 15(6) . . . . ?
C180 C181 C182 C183 -9(5) . . . . ?
C179 N125 C183 C184 -179(4) . . . . ?
Fe13 N125 C183 C184 -3(4) . . . . ?
C179 N125 C183 C182 5(4) . . . . ?
Fe13 N125 C183 C182 -178(2) . . . . ?
C181 C182 C183 N125 -1(4) . . . . ?
C181 C182 C183 C184 -176(4) . . . . ?
N125 C183 C184 C185 166(6) . . . . ?
C182 C183 C184 C185 -19(9) . . . . ?
N125 C183 C184 N126 -4(6) . . . . ?
C182 C183 C184 N126 172(4) . . . . ?
N127 N126 C184 C185 5(6) . . . . ?
Fe13 N126 C184 C185 -162(4) . . . . ?
N127 N126 C184 C183 177(4) . . . . ?
Fe13 N126 C184 C183 10(6) . . . . ?
C183 C184 C185 C186 -174(6) . . . . ?
N126 C184 C185 C186 -5(6) . . . . ?
N126 N127 C186 C187 167(4) . . . . ?
N126 N127 C186 C185 0(5) . . . . ?
C184 C185 C186 N127 3(6) . . . . ?
C184 C185 C186 C187 -162(5) . . . . ?
N127 C186 C187 C191 -35(7) . . . . ?
C185 C186 C187 C191 129(6) . . . . ?
N127 C186 C187 C188 144(4) . . . . ?
C185 C186 C187 C188 -52(6) . . . . ?
C191 C187 C188 C189 11(5) . . . . ?
C186 C187 C188 C189 -169(4) . . . . ?
C187 C188 C189 C190 -11(5) . . . . ?
C188 C189 C190 N128 2(6) . . . . ?
C191 N128 C190 C189 6(8) . . . . ?
C190 N128 C191 C187 -5(10) . . . . ?
C186 C187 C191 N128 176(6) . . . . ?
C188 C187 C191 N128 -3(8) . . . . ?
C196 N129 C192 C193 -1(5) . . . . ?
Fe13 N129 C192 C193 169(3) . . . . ?
N129 C192 C193 C194 9(5) . . . . ?
C192 C193 C194 C195 -13(4) . . . . ?
C193 C194 C195 C196 11(4) . . . . ?
C194 C195 C196 N129 -3(4) . . . . ?
C194 C195 C196 C197 179(2) . . . . ?
C192 N129 C196 C195 -2(4) . . . . ?
Fe13 N129 C196 C195 -174.2(19) . . . . ?
C192 N129 C196 C197 177(2) . . . . ?
Fe13 N129 C196 C197 5(3) . . . . ?
N131 N130 C197 C198 -3(3) . . . . ?
Fe13 N130 C197 C198 -175.5(16) . . . . ?
N131 N130 C197 C196 -176(2) . . . . ?
Fe13 N130 C197 C196 12(3) . . . . ?
C195 C196 C197 N130 168(2) . . . . ?
N129 C196 C197 N130 -11(3) . . . . ?
C195 C196 C197 C198 -2(4) . . . . ?
N129 C196 C197 C198 179(3) . . . . ?
N130 C197 C198 C199 3(3) . . . . ?
C196 C197 C198 C199 173(3) . . . . ?
C197 C198 C199 N131 -1(3) . . . . ?
C197 C198 C199 C200 178(3) . . . . ?
N130 N131 C199 C198 -1(3) . . . . ?
N130 N131 C199 C200 -180(3) . . . . ?
C198 C199 C200 C204 136(4) . . . . ?
N131 C199 C200 C204 -46(4) . . . . ?
C198 C199 C200 C201 -40(5) . . . . ?
N131 C199 C200 C201 138(3) . . . . ?
C204 C200 C201 C202 -4(4) . . . . ?
C199 C200 C201 C202 172(3) . . . . ?
C200 C201 C202 C203 5(4) . . . . ?
C204 N132 C203 C202 6(5) . . . . ?
C201 C202 C203 N132 -6(5) . . . . ?
C201 C200 C204 N132 4(5) . . . . ?
C199 C200 C204 N132 -172(3) . . . . ?
C203 N132 C204 C200 -5(6) . . . . ?
C209 N133 C205 C206 13(3) . . . . ?
Fe13 N133 C205 C206 -176(2) . . . . ?
N133 C205 C206 C207 -11(5) . . . . ?
C205 C206 C207 C208 7(5) . . . . ?
C206 C207 C208 C209 -4(5) . . . . ?
C205 N133 C209 C208 -12(4) . . . . ?
Fe13 N133 C209 C208 176(2) . . . . ?
C205 N133 C209 C210 174(2) . . . . ?
Fe13 N133 C209 C210 2(3) . . . . ?
C207 C208 C209 N133 7(5) . . . . ?
C207 C208 C209 C210 -180(3) . . . . ?
N135 N134 C210 C211 -2(3) . . . . ?
Fe13 N134 C210 C211 -173(2) . . . . ?
N135 N134 C210 C209 -174(2) . . . . ?
Fe13 N134 C210 C209 14(3) . . . . ?
N133 C209 C210 N134 -10(3) . . . . ?
C208 C209 C210 N134 175(3) . . . . ?
N133 C209 C210 C211 179(3) . . . . ?
C208 C209 C210 C211 5(5) . . . . ?
N134 C210 C211 C212 3(4) . . . . ?
C209 C210 C211 C212 173(3) . . . . ?
N134 N135 C212 C211 1(4) . . . . ?
N134 N135 C212 C213 -171(3) . . . . ?
C210 C211 C212 N135 -2(4) . . . . ?
C210 C211 C212 C213 169(4) . . . . ?
N135 C212 C213 C214 138(2) . . . . ?
C211 C212 C213 C214 -32(5) . . . . ?
N135 C212 C213 C217 -53(4) . . . . ?
C211 C212 C213 C217 137(4) . . . . ?
C217 C213 C214 C215 0.0 . . . . ?
C212 C213 C214 C215 168(3) . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 N136 0.0 . . . . ?
C215 C216 N136 C217 0.0 . . . . ?
C216 N136 C217 C213 0.0 . . . . ?
C214 C213 C217 N136 0.0 . . . . ?
C212 C213 C217 N136 -170(2) . . . . ?
C123 N38 N39 C125 -6(3) . . . . ?
Fe4 N38 N39 C125 171(2) . . . . ?
C136 N42 N43 C138 1(3) . . . . ?
Fe4 N42 N43 C138 164(2) . . . . ?
C149 N46 N47 C151 -1(3) . . . . ?
Fe4 N46 N47 C151 168(2) . . . . ?
C122 N37 C118 C119 1(3) . . . . ?
Fe4 N37 C118 C119 178.2(17) . . . . ?
N37 C118 C119 C120 -4(4) . . . . ?
C118 C119 C120 C121 5(4) . . . . ?
C119 C120 C121 C122 -4(3) . . . . ?
C118 N37 C122 C121 1(3) . . . . ?
Fe4 N37 C122 C121 -177.2(15) . . . . ?
C118 N37 C122 C123 -179.9(17) . . . . ?
Fe4 N37 C122 C123 2(2) . . . . ?
C120 C121 C122 N37 1(3) . . . . ?
C120 C121 C122 C123 -178.3(18) . . . . ?
N39 N38 C123 C124 3(2) . . . . ?
Fe4 N38 C123 C124 -174.9(14) . . . . ?
N39 N38 C123 C122 -176(2) . . . . ?
Fe4 N38 C123 C122 6(2) . . . . ?
N37 C122 C123 N38 -5(3) . . . . ?
C121 C122 C123 N38 174.2(19) . . . . ?
N37 C122 C123 C124 176(2) . . . . ?
C121 C122 C123 C124 -5(3) . . . . ?
N38 C123 C124 C125 1(2) . . . . ?
C122 C123 C124 C125 180(2) . . . . ?
N38 N39 C125 C124 7(3) . . . . ?
N38 N39 C125 C126 177(2) . . . . ?
C123 C124 C125 N39 -5(3) . . . . ?
C123 C124 C125 C126 -173(2) . . . . ?
N39 C125 C126 C127 144(3) . . . . ?
C124 C125 C126 C127 -49(3) . . . . ?
N39 C125 C126 C130 -33(4) . . . . ?
C124 C125 C126 C130 135(2) . . . . ?
C130 C126 C127 C128 0.0 . . . . ?
C125 C126 C127 C128 -176(2) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 N40 0.0 . . . . ?
C128 C129 N40 C130 0.0 . . . . ?
C129 N40 C130 C126 0.0 . . . . ?
C127 C126 C130 N40 0.0 . . . . ?
C125 C126 C130 N40 176(2) . . . . ?
C135 N41 C131 C132 0(4) . . . . ?
Fe4 N41 C131 C132 -176(2) . . . . ?
N41 C131 C132 C133 -4(4) . . . . ?
C131 C132 C133 C134 5(5) . . . . ?
C132 C133 C134 C135 -2(5) . . . . ?
C131 N41 C135 C134 3(4) . . . . ?
Fe4 N41 C135 C134 179(2) . . . . ?
C131 N41 C135 C136 -178(2) . . . . ?
Fe4 N41 C135 C136 -2(3) . . . . ?
C133 C134 C135 N41 -2(4) . . . . ?
C133 C134 C135 C136 179(3) . . . . ?
N43 N42 C136 C137 -6(3) . . . . ?
Fe4 N42 C136 C137 -173(2) . . . . ?
N43 N42 C136 C135 -179(2) . . . . ?
Fe4 N42 C136 C135 13(3) . . . . ?
N41 C135 C136 C137 -178(3) . . . . ?
C134 C135 C136 C137 0(6) . . . . ?
N41 C135 C136 N42 -7(4) . . . . ?
C134 C135 C136 N42 171(3) . . . . ?
N42 C136 C137 C138 7(4) . . . . ?
C135 C136 C137 C138 178(3) . . . . ?
N42 N43 C138 C137 3(3) . . . . ?
N42 N43 C138 C139 173(2) . . . . ?
C136 C137 C138 N43 -6(3) . . . . ?
C136 C137 C138 C139 -175(3) . . . . ?
N43 C138 C139 C143 -37(4) . . . . ?
C137 C138 C139 C143 130(4) . . . . ?
N43 C138 C139 C140 146(3) . . . . ?
C137 C138 C139 C140 -47(4) . . . . ?
C143 C139 C140 C141 3(5) . . . . ?
C138 C139 C140 C141 180(3) . . . . ?
C139 C140 C141 C142 -1(5) . . . . ?
C143 N44 C142 C141 4(5) . . . . ?
C140 C141 C142 N44 -3(5) . . . . ?
C142 N44 C143 C139 -2(7) . . . . ?
C140 C139 C143 N44 -2(6) . . . . ?
C138 C139 C143 N44 -178(4) . . . . ?
C148 N45 C144 C145 -2(3) . . . . ?
Fe4 N45 C144 C145 -174.7(18) . . . . ?
N45 C144 C145 C146 0(4) . . . . ?
C144 C145 C146 C147 -2(4) . . . . ?
C145 C146 C147 C148 7(3) . . . . ?
C144 N45 C148 C147 7(3) . . . . ?
Fe4 N45 C148 C147 -179.3(17) . . . . ?
C144 N45 C148 C149 -175.3(18) . . . . ?
Fe4 N45 C148 C149 -2(2) . . . . ?
C146 C147 C148 N45 -9(3) . . . . ?
C146 C147 C148 C149 173(2) . . . . ?
N47 N46 C149 C150 2(3) . . . . ?
Fe4 N46 C149 C150 -169.5(15) . . . . ?
N47 N46 C149 C148 -179.5(19) . . . . ?
Fe4 N46 C149 C148 9(2) . . . . ?
N45 C148 C149 N46 -5(3) . . . . ?
C147 C148 C149 N46 173(2) . . . . ?
N45 C148 C149 C150 173(2) . . . . ?
C147 C148 C149 C150 -9(4) . . . . ?
N46 C149 C150 C151 -2(3) . . . . ?
C148 C149 C150 C151 180(3) . . . . ?
N46 N47 C151 C150 -1(3) . . . . ?
N46 N47 C151 C152 173(4) . . . . ?
C149 C150 C151 N47 2(3) . . . . ?
C149 C150 C151 C152 -171(4) . . . . ?
N47 C151 C152 C156 -37(7) . . . . ?
C150 C151 C152 C156 135(5) . . . . ?
N47 C151 C152 C153 146(4) . . . . ?
C150 C151 C152 C153 -42(6) . . . . ?
C156 C152 C153 C154 3(6) . . . . ?
C151 C152 C153 C154 180(4) . . . . ?
C152 C153 C154 C155 2(6) . . . . ?
C156 N48 C155 C154 -1(5) . . . . ?
C153 C154 C155 N48 -3(6) . . . . ?
C151 C152 C156 N48 176(5) . . . . ?
C153 C152 C156 N48 -7(7) . . . . ?
C155 N48 C156 C152 6(6) . . . . ?
C223 N138 N139 C225 4(4) . . . . ?
Fe14 N138 N139 C225 174(3) . . . . ?
C236 N142 N143 C238 1(3) . . . . ?
Fe14 N142 N143 C238 168(2) . . . . ?
C249 N146 N147 C251 -1(3) . . . . ?
Fe14 N146 N147 C251 166(2) . . . . ?
C222 N137 C218 C219 8(3) . . . . ?
Fe14 N137 C218 C219 -173.8(18) . . . . ?
N137 C218 C219 C220 -3(4) . . . . ?
C218 C219 C220 C221 -6(5) . . . . ?
C219 C220 C221 C222 12(5) . . . . ?
C220 C221 C222 N137 -7(5) . . . . ?
C220 C221 C222 C223 168(3) . . . . ?
C218 N137 C222 C221 -2(4) . . . . ?
Fe14 N137 C222 C221 179(2) . . . . ?
C218 N137 C222 C223 -179(2) . . . . ?
Fe14 N137 C222 C223 3(3) . . . . ?
N139 N138 C223 C224 -2(3) . . . . ?
Fe14 N138 C223 C224 -175(2) . . . . ?
N139 N138 C223 C222 -176(3) . . . . ?
Fe14 N138 C223 C222 11(3) . . . . ?
C221 C222 C223 N138 175(3) . . . . ?
N137 C222 C223 N138 -9(4) . . . . ?
C221 C222 C223 C224 3(5) . . . . ?
N137 C222 C223 C224 179(3) . . . . ?
N138 C223 C224 C225 0(3) . . . . ?
C222 C223 C224 C225 173(3) . . . . ?
N138 N139 C225 C224 -3(4) . . . . ?
N138 N139 C225 C226 -180(3) . . . . ?
C223 C224 C225 N139 2(3) . . . . ?
C223 C224 C225 C226 178(3) . . . . ?
N139 C225 C226 C230 -50(5) . . . . ?
C224 C225 C226 C230 134(4) . . . . ?
N139 C225 C226 C227 142(4) . . . . ?
C224 C225 C226 C227 -34(5) . . . . ?
C230 C226 C227 C228 0(4) . . . . ?
C225 C226 C227 C228 169(4) . . . . ?
C226 C227 C228 C229 2(5) . . . . ?
C227 C228 C229 N140 -4(5) . . . . ?
C228 C229 N140 C230 4(4) . . . . ?
C229 N140 C230 C226 -2(4) . . . . ?
C227 C226 C230 N140 0(5) . . . . ?
C225 C226 C230 N140 -169(3) . . . . ?
C235 N141 C231 C232 3(3) . . . . ?
Fe14 N141 C231 C232 -178.2(19) . . . . ?
N141 C231 C232 C233 -4(4) . . . . ?
C231 C232 C233 C234 1(4) . . . . ?
C232 C233 C234 C235 3(5) . . . . ?
C231 N141 C235 C234 1(4) . . . . ?
Fe14 N141 C235 C234 -177(2) . . . . ?
C231 N141 C235 C236 179(2) . . . . ?
Fe14 N141 C235 C236 0(3) . . . . ?
C233 C234 C235 N141 -5(5) . . . . ?
C233 C234 C235 C236 178(3) . . . . ?
N143 N142 C236 C237 1(3) . . . . ?
Fe14 N142 C236 C237 -169(2) . . . . ?
N143 N142 C236 C235 177(2) . . . . ?
Fe14 N142 C236 C235 7(3) . . . . ?
N141 C235 C236 C237 169(4) . . . . ?
C234 C235 C236 C237 -13(6) . . . . ?
N141 C235 C236 N142 -5(3) . . . . ?
C234 C235 C236 N142 173(3) . . . . ?
N142 C236 C237 C238 -4(4) . . . . ?
C235 C236 C237 C238 -177(4) . . . . ?
N142 N143 C238 C237 -3(4) . . . . ?
N142 N143 C238 C239 179(3) . . . . ?
C236 C237 C238 N143 4(4) . . . . ?
C236 C237 C238 C239 -179(4) . . . . ?
N143 C238 C239 C240 139(4) . . . . ?
C237 C238 C239 C240 -37(6) . . . . ?
N143 C238 C239 C243 -45(6) . . . . ?
C237 C238 C239 C243 138(5) . . . . ?
C243 C239 C240 C241 0(5) . . . . ?
C238 C239 C240 C241 175(3) . . . . ?
C239 C240 C241 C242 1(5) . . . . ?
C243 N144 C242 C241 1(7) . . . . ?
C240 C241 C242 N144 -1(6) . . . . ?
C242 N144 C243 C239 0(7) . . . . ?
C240 C239 C243 N144 -1(7) . . . . ?
C238 C239 C243 N144 -175(4) . . . . ?
C248 N145 C244 C245 -4(3) . . . . ?
Fe14 N145 C244 C245 -178.2(18) . . . . ?
N145 C244 C245 C246 5(4) . . . . ?
C244 C245 C246 C247 -4(4) . . . . ?
C245 C246 C247 C248 3(4) . . . . ?
C244 N145 C248 C247 3(3) . . . . ?
Fe14 N145 C248 C247 178.0(19) . . . . ?
C244 N145 C248 C249 -180(2) . . . . ?
Fe14 N145 C248 C249 -5(2) . . . . ?
C246 C247 C248 N145 -3(4) . . . . ?
C246 C247 C248 C249 -179(2) . . . . ?
N147 N146 C249 C250 1(3) . . . . ?
Fe14 N146 C249 C250 -169.4(16) . . . . ?
N147 N146 C249 C248 -180(2) . . . . ?
Fe14 N146 C249 C248 10(2) . . . . ?
N145 C248 C249 N146 -3(3) . . . . ?
C247 C248 C249 N146 174(2) . . . . ?
N145 C248 C249 C250 176(2) . . . . ?
C247 C248 C249 C250 -7(4) . . . . ?
N146 C249 C250 C251 -1(3) . . . . ?
C248 C249 C250 C251 180(3) . . . . ?
N146 N147 C251 C250 0(4) . . . . ?
N146 N147 C251 C252 -176(4) . . . . ?
C249 C250 C251 N147 1(3) . . . . ?
C249 C250 C251 C252 176(4) . . . . ?
N147 C251 C252 C253 138(6) . . . . ?
C250 C251 C252 C253 -37(8) . . . . ?
N147 C251 C252 C256 -45(6) . . . . ?
C250 C251 C252 C256 140(4) . . . . ?
C256 C252 C253 C254 -1(8) . . . . ?
C251 C252 C253 C254 175(5) . . . . ?
C252 C253 C254 C255 -7(7) . . . . ?
C256 N148 C255 C254 1(6) . . . . ?
C253 C254 C255 N148 7(6) . . . . ?
C255 N148 C256 C252 -10(6) . . . . ?
C253 C252 C256 N148 11(8) . . . . ?
C251 C252 C256 N148 -166(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
N3 H3A N28^a 0.88 2.04 2.81(5) 144.7 . yes
N7 H7A N16 0.88 2.08 2.853(9) 146.4 . yes
N11 H11A N48^a 0.88 1.95 2.73(3) 146.9 . yes
N15 H15B N44^a 0.88 2.18 2.97(3) 149.6 . yes
N19 H19A N32^a 0.88 2.19 2.97(3) 147.4 . yes
N23 H23B N4 0.88 2.06 2.830(10) 146.4 . yes
N27^a H27B^a N24 0.88 2.24 2.96(3) 138.8 . yes
N31^a H31A^a N40^a 0.88 1.98 2.68(3) 136.2 . yes
N35^a H35A^a N12 0.88 1.96 2.75(3) 149.8 . yes
N39^a H39E^a N20 0.88 2.22 2.97(3) 143.3 . yes
N43^a H43B^a N8 0.88 2.11 2.86(2) 142.2 . yes
N47^a H47A^a N36^a 0.88 1.82 2.51(2) 133.3 . yes

_refine_diff_density_max         0.835
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.084



