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

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

data_yg_wl_cage8_ml
_database_code_depnum_ccdc_archive 'CCDC 2270896'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_yg_wl_cage8_ml      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Although data were collected to 0.8A, a data cut-off of was imposed during integration (1A) beyond which the crystal diffracted poorly. 
;
# Added during the CSD deposition process: Monday 19 June 2023 05:37 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C156 H84 Fe4 N36 O24, 8(Cl O4), 3(C2 H3 N) [+ solvent]'
_chemical_formula_sum            'C162 H93 Cl8 Fe4 N39 O56'
_chemical_formula_weight         3988.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7950(17)
_cell_length_b                   16.8250(12)
_cell_length_c                   33.0377(19)
_cell_angle_alpha                75.558(6)
_cell_angle_beta                 78.046(7)
_cell_angle_gamma                89.230(7)
_cell_volume                     8837.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5224
_cell_measurement_theta_min      2.5340
_cell_measurement_theta_max      20.7860

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             4052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.541
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_T_min  0.92232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?




_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'150 images, ΔΦ 1.2° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34789
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_full        20.815
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             17635
_reflns_number_gt                9411
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;


_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_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         17635
_refine_ls_number_parameters     2514
_refine_ls_number_restraints     673
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.2372
_refine_ls_wR_factor_gt          0.2111
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_restrained_S_all      1.342
_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 0.67846(11) 0.29349(11) 0.89507(6) 0.0561(6) Uani 1 1 d . . . . .
Fe2 Fe 0.23697(12) 0.31098(12) 0.63086(6) 0.0646(6) Uani 1 1 d . . . . .
Fe3 Fe 0.71964(11) 0.91209(11) 0.58633(5) 0.0577(6) Uani 1 1 d . . . . .
Fe4 Fe 0.08820(11) 0.76739(11) 0.88839(5) 0.0540(5) Uani 1 1 d . . . . .
N1_1 N 0.6436(7) 0.2664(6) 0.9572(3) 0.060(3) Uani 1 1 d . . . . .
C2_1 C 0.6823(8) 0.2822(8) 0.9858(4) 0.065(4) Uani 1 1 d . . . . .
H2_1 H 0.735265 0.307820 0.976179 0.078 Uiso 1 1 calc R U . . .
C3_1 C 0.6474(10) 0.2622(8) 1.0296(5) 0.076(4) Uani 1 1 d . . . . .
H3_1 H 0.677125 0.274213 1.048991 0.091 Uiso 1 1 calc R U . . .
C4_1 C 0.5734(10) 0.2266(10) 1.0444(4) 0.086(5) Uani 1 1 d . . . . .
H4_1 H 0.549408 0.215585 1.074011 0.103 Uiso 1 1 calc R U . . .
C5_1 C 0.5322(9) 0.2061(9) 1.0169(4) 0.091(5) Uani 1 1 d . . . . .
H5_1 H 0.480340 0.178289 1.026914 0.110 Uiso 1 1 calc R U . . .
C6_1 C 0.5683(8) 0.2270(8) 0.9737(4) 0.063(4) Uani 1 1 d . . . . .
C7_1 C 0.5301(8) 0.2193(8) 0.9392(5) 0.064(4) Uani 1 1 d . . . . .
H7_1 H 0.478079 0.192340 0.945145 0.077 Uiso 1 1 calc R U . . .
N8_1 N 0.5673(6) 0.2489(6) 0.9011(3) 0.055(3) Uani 1 1 d . . . . .
N9_1 N 0.5183(7) 0.2499(7) 0.8712(3) 0.053(3) Uani 1 1 d . . . . .
C10_1 C 0.5359(9) 0.1957(9) 0.8450(4) 0.055(4) Uani 1 1 d . . . . .
C11_1 C 0.4824(9) 0.2020(8) 0.8132(4) 0.049(4) Uani 1 1 d . . . . .
C12_1 C 0.4982(8) 0.1544(8) 0.7846(4) 0.061(4) Uani 1 1 d . . . . .
H12_1 H 0.541879 0.117914 0.785285 0.073 Uiso 1 1 calc R U . . .
C13_1 C 0.4502(9) 0.1594(8) 0.7543(4) 0.061(4) Uani 1 1 d . . . . .
H13_1 H 0.463002 0.127663 0.733908 0.073 Uiso 1 1 calc R U . . .
C14_1 C 0.3866(9) 0.2077(9) 0.7535(4) 0.055(4) Uani 1 1 d . . . . .
C15_1 C 0.3336(10) 0.2088(10) 0.7241(4) 0.061(4) Uani 1 1 d . . . . .
N16_1 N 0.2711(7) 0.2629(7) 0.7232(3) 0.051(3) Uani 1 1 d . . . . .
C17_1 C 0.2524(9) 0.3138(10) 0.7504(4) 0.060(4) Uani 1 1 d . . . . .
C18_1 C 0.3037(8) 0.3096(9) 0.7829(4) 0.055(4) Uani 1 1 d . . . . .
C19_1 C 0.2847(8) 0.3539(8) 0.8134(4) 0.055(4) Uani 1 1 d . . . . .
H19_1 H 0.239229 0.388074 0.813752 0.066 Uiso 1 1 calc R U . . .
C20_1 C 0.3325(9) 0.3480(8) 0.8432(4) 0.059(4) Uani 1 1 d . . . . .
H20_1 H 0.319273 0.378336 0.864246 0.071 Uiso 1 1 calc R U . . .
C21_1 C 0.3976(8) 0.3000(9) 0.8433(4) 0.055(4) Uani 1 1 d . . . . .
C22_1 C 0.4464(10) 0.2950(9) 0.8769(5) 0.062(4) Uani 1 1 d . . . . .
C23_1 C 0.4163(8) 0.2541(8) 0.8125(4) 0.051(3) Uani 1 1 d . . . . .
C24_1 C 0.3701(8) 0.2571(8) 0.7822(4) 0.048(3) Uani 1 1 d . . . . .
O25_1 O 0.5900(6) 0.1485(5) 0.8493(3) 0.061(3) Uani 1 1 d . . . . .
O26_1 O 0.3398(5) 0.1623(5) 0.7007(3) 0.066(3) Uani 1 1 d . . . . .
O27_1 O 0.1971(6) 0.3600(6) 0.7484(3) 0.071(3) Uani 1 1 d . . . . .
O28_1 O 0.4275(5) 0.3273(5) 0.9058(3) 0.060(3) Uani 1 1 d . . . . .
N29_1 N 0.2183(7) 0.2646(6) 0.6949(3) 0.060(3) Uani 1 1 d . . . . .
C30_1 C 0.1507(8) 0.2228(7) 0.7123(4) 0.058(4) Uani 1 1 d . . . . .
H30_1 H 0.137785 0.194765 0.741735 0.070 Uiso 1 1 calc R U . . .
C31_1 C 0.0965(8) 0.2216(8) 0.6844(5) 0.061(4) Uani 1 1 d . . . . .
C32_1 C 0.0212(9) 0.1810(8) 0.6995(5) 0.070(4) Uani 1 1 d . . . . .
H32_1 H 0.003011 0.153873 0.728888 0.084 Uiso 1 1 calc R U . . .
C33_1 C -0.0272(9) 0.1817(8) 0.6696(6) 0.085(5) Uani 1 1 d . . . . .
H33_1 H -0.079810 0.155260 0.678173 0.102 Uiso 1 1 calc R U . . .
C34_1 C 0.0037(11) 0.2224(10) 0.6266(6) 0.084(5) Uani 1 1 d . . . . .
H34_1 H -0.027667 0.222870 0.605716 0.101 Uiso 1 1 calc R U . . .
C35_1 C 0.0776(9) 0.2607(9) 0.6152(5) 0.071(4) Uani 1 1 d . . . . .
H35_1 H 0.096335 0.289952 0.586196 0.085 Uiso 1 1 calc R U . . .
N36_1 N 0.1263(7) 0.2595(6) 0.6428(4) 0.064(3) Uani 1 1 d . . . . .
N1_2 N 0.7193(6) 0.1846(7) 0.8978(4) 0.061(3) Uani 1 1 d . . . . .
C2_2 C 0.7183(8) 0.1185(10) 0.9312(4) 0.068(4) Uani 1 1 d . . . . .
H2_2 H 0.695324 0.123609 0.959232 0.082 Uiso 1 1 calc R U . . .
C3_2 C 0.7491(9) 0.0443(9) 0.9264(7) 0.087(5) Uani 1 1 d . . . . .
H3_2 H 0.747536 0.001501 0.951555 0.105 Uiso 1 1 calc R U . . .
C4_2 C 0.7802(10) 0.0286(10) 0.8899(7) 0.091(5) Uani 1 1 d . . . . .
H4_2 H 0.800209 -0.023646 0.887873 0.109 Uiso 1 1 calc R U . . .
C5_2 C 0.7824(8) 0.0956(11) 0.8526(6) 0.089(5) Uani 1 1 d . . . . .
H5_2 H 0.803494 0.089625 0.824544 0.107 Uiso 1 1 calc R U . . .
C6_2 C 0.7518(8) 0.1699(8) 0.8598(6) 0.064(4) Uani 1 1 d . . . . .
C7_2 C 0.7526(8) 0.2431(9) 0.8232(4) 0.060(4) Uani 1 1 d . . . . .
H7_2 H 0.776185 0.243177 0.794448 0.072 Uiso 1 1 calc R U . . .
N8_2 N 0.7193(6) 0.3051(7) 0.8336(3) 0.053(3) Uani 1 1 d . . . . .
N9_2 N 0.7250(6) 0.3744(6) 0.7977(3) 0.053(3) Uani 1 1 d . . . . .
C10_2 C 0.6680(9) 0.3740(8) 0.7718(4) 0.057(4) Uani 1 1 d . . . . .
C11_2 C 0.6777(8) 0.4507(8) 0.7352(4) 0.059(4) Uani 1 1 d . . . . .
C12_2 C 0.6325(8) 0.4548(8) 0.7051(4) 0.067(4) Uani 1 1 d . . . . .
H12_2 H 0.595403 0.410903 0.707442 0.080 Uiso 1 1 calc R U . . .
C13_2 C 0.6412(8) 0.5251(8) 0.6702(4) 0.063(4) Uani 1 1 d . . . . .
H13_2 H 0.612484 0.526699 0.648124 0.076 Uiso 1 1 calc R U . . .
C14_2 C 0.6903(8) 0.5906(8) 0.6680(4) 0.057(4) Uani 1 1 d . . . . .
C15_2 C 0.6989(8) 0.6617(9) 0.6305(5) 0.065(4) Uani 1 1 d . . . . .
N16_2 N 0.7456(6) 0.7297(6) 0.6325(3) 0.059(3) Uani 1 1 d . . . . .
C17_2 C 0.7998(9) 0.7289(9) 0.6599(4) 0.061(4) Uani 1 1 d . . . . .
C18_2 C 0.7897(8) 0.6532(8) 0.6964(4) 0.057(4) Uani 1 1 d . . . . .
C19_2 C 0.8364(8) 0.6488(8) 0.7252(4) 0.066(4) Uani 1 1 d . . . . .
H19_2 H 0.870901 0.693947 0.724052 0.080 Uiso 1 1 calc R U . . .
C20_2 C 0.8327(8) 0.5746(8) 0.7575(4) 0.068(4) Uani 1 1 d . . . . .
H20_2 H 0.866616 0.570434 0.777581 0.082 Uiso 1 1 calc R U . . .
C21_2 C 0.7834(7) 0.5098(8) 0.7609(4) 0.052(3) Uani 1 1 d . . . . .
C22_2 C 0.7886(8) 0.4330(8) 0.7917(4) 0.057(4) Uani 1 1 d . . . . .
C23_2 C 0.7326(8) 0.5159(8) 0.7321(4) 0.057(4) Uani 1 1 d . . . . .
C24_2 C 0.7364(7) 0.5882(8) 0.6989(4) 0.055(4) Uani 1 1 d . . . . .
O25_2 O 0.6202(6) 0.3196(5) 0.7778(3) 0.071(3) Uani 1 1 d . . . . .
O26_2 O 0.6679(5) 0.6641(5) 0.6004(3) 0.067(3) Uani 1 1 d . . . . .
O27_2 O 0.8471(5) 0.7844(5) 0.6538(3) 0.066(3) Uani 1 1 d . . . . .
O28_2 O 0.8402(5) 0.4167(5) 0.8120(3) 0.065(3) Uani 1 1 d . . . . .
N29_2 N 0.7566(6) 0.7976(6) 0.5958(3) 0.059(3) Uani 1 1 d . . . . .
C30_2 C 0.7975(8) 0.7786(8) 0.5629(4) 0.058(4) Uani 1 1 d . . . . .
H30_2 H 0.822048 0.727085 0.564207 0.070 Uiso 1 1 calc R U . . .
C31_2 C 0.8036(9) 0.8404(10) 0.5240(4) 0.068(4) Uani 1 1 d . . . . .
C32_2 C 0.8489(8) 0.8295(9) 0.4847(5) 0.075(4) Uani 1 1 d . . . . .
H32_2 H 0.878012 0.780986 0.483746 0.090 Uiso 1 1 calc R U . . .
C33_2 C 0.8500(9) 0.8911(10) 0.4473(5) 0.069(4) Uani 1 1 d . . . . .
H33_2 H 0.879202 0.885160 0.420441 0.082 Uiso 1 1 calc R U . . .
C34_2 C 0.8099(9) 0.9570(10) 0.4505(4) 0.064(4) Uani 1 1 d . . . . .
H34_2 H 0.810448 0.999435 0.425327 0.077 Uiso 1 1 calc R U . . .
C35_2 C 0.7657(7) 0.9672(8) 0.4900(5) 0.063(4) Uani 1 1 d . . . . .
H35_2 H 0.736394 1.015714 0.490669 0.076 Uiso 1 1 calc R U . . .
N36_2 N 0.7643(6) 0.9094(8) 0.5269(3) 0.062(3) Uani 1 1 d . . . . .
N1_3 N 0.7812(7) 0.3433(8) 0.8976(3) 0.065(3) Uani 1 1 d . . . . .
C2_3 C 0.8512(11) 0.3097(9) 0.8985(4) 0.081(5) Uani 1 1 d . . . . .
H2_3 H 0.854702 0.253259 0.898541 0.098 Uiso 1 1 calc R U . . .
C3_3 C 0.9230(9) 0.3527(12) 0.8995(5) 0.089(5) Uani 1 1 d . . . . .
H3_3 H 0.971872 0.324621 0.902008 0.107 Uiso 1 1 calc R U . . .
C4_3 C 0.9203(11) 0.4325(12) 0.8967(4) 0.084(5) Uani 1 1 d . . . . .
H4_3 H 0.967666 0.463700 0.895802 0.100 Uiso 1 1 calc R U . . .
C5_3 C 0.8481(12) 0.4679(10) 0.8953(4) 0.086(5) Uani 1 1 d . . . . .
H5_3 H 0.843943 0.524723 0.894231 0.103 Uiso 1 1 calc R U . . .
C6_3 C 0.7824(11) 0.4238(10) 0.8954(4) 0.069(4) Uani 1 1 d . . . . .
C7_3 C 0.7044(11) 0.4572(9) 0.8931(4) 0.067(4) Uani 1 1 d . . . . .
H7_3 H 0.694312 0.512930 0.893032 0.080 Uiso 1 1 calc R U . . .
N8_3 N 0.6482(7) 0.4076(6) 0.8911(3) 0.055(3) Uani 1 1 d . . . . .
N9_3 N 0.5708(7) 0.4414(6) 0.8926(3) 0.054(3) Uani 1 1 d . . . . .
C10_3 C 0.5277(9) 0.4455(8) 0.9344(4) 0.059(4) Uani 1 1 d . . . . .
C11_3 C 0.4451(8) 0.4812(7) 0.9367(5) 0.056(4) Uani 1 1 d . . . . .
C12_3 C 0.4004(9) 0.4877(7) 0.9749(4) 0.054(4) Uani 1 1 d . . . . .
H12_3 H 0.420686 0.467620 1.000254 0.065 Uiso 1 1 calc R U . . .
C13_3 C 0.3267(9) 0.5230(8) 0.9771(4) 0.058(4) Uani 1 1 d . . . . .
H13_3 H 0.295947 0.528327 1.003806 0.070 Uiso 1 1 calc R U . . .
C14_3 C 0.2980(9) 0.5498(8) 0.9420(4) 0.055(4) Uani 1 1 d . . . . .
C15_3 C 0.2179(10) 0.5868(8) 0.9450(4) 0.063(4) Uani 1 1 d . . . . .
N16_3 N 0.1889(7) 0.6118(6) 0.9065(3) 0.052(3) Uani 1 1 d . . . . .
C17_3 C 0.2305(9) 0.6025(8) 0.8666(5) 0.061(4) Uani 1 1 d . . . . .
C18_3 C 0.3123(8) 0.5686(7) 0.8635(4) 0.055(4) Uani 1 1 d . . . . .
C19_3 C 0.3580(8) 0.5630(7) 0.8248(4) 0.053(3) Uani 1 1 d . . . . .
H19_3 H 0.336794 0.580413 0.799665 0.063 Uiso 1 1 calc R U . . .
C20_3 C 0.4332(9) 0.5328(7) 0.8226(4) 0.056(4) Uani 1 1 d . . . . .
H20_3 H 0.464442 0.530101 0.795556 0.067 Uiso 1 1 calc R U . . .
C21_3 C 0.4660(9) 0.5059(8) 0.8579(4) 0.054(4) Uani 1 1 d . . . . .
C22_3 C 0.5460(10) 0.4734(8) 0.8550(4) 0.060(4) Uani 1 1 d . . . . .
C23_3 C 0.4183(10) 0.5092(8) 0.8981(4) 0.059(4) Uani 1 1 d . . . . .
C24_3 C 0.3425(9) 0.5430(7) 0.9011(4) 0.047(3) Uani 1 1 d . . . . .
O25_3 O 0.5580(5) 0.4188(5) 0.9652(3) 0.070(3) Uani 1 1 d . . . . .
O26_3 O 0.1771(5) 0.6019(5) 0.9779(3) 0.065(3) Uani 1 1 d . . . . .
O27_3 O 0.1982(5) 0.6208(6) 0.8365(3) 0.074(3) Uani 1 1 d . . . . .
O28_3 O 0.5921(6) 0.4725(6) 0.8213(3) 0.077(3) Uani 1 1 d . . . . .
N29_3 N 0.1128(7) 0.6504(6) 0.9071(3) 0.057(3) Uani 1 1 d . . . . .
C30_3 C 0.0496(10) 0.6020(9) 0.9289(4) 0.067(4) Uani 1 1 d . . . . .
H30_3 H 0.055276 0.545957 0.942361 0.081 Uiso 1 1 calc R U . . .
C31_3 C -0.0261(10) 0.6373(9) 0.9314(4) 0.062(4) Uani 1 1 d . . . . .
C32_3 C -0.0989(10) 0.5963(9) 0.9521(4) 0.068(4) Uani 1 1 d . . . . .
H32_3 H -0.099405 0.541452 0.968877 0.081 Uiso 1 1 calc R U . . .
C33_3 C -0.1710(10) 0.6340(12) 0.9489(4) 0.085(5) Uani 1 1 d . . . . .
H33_3 H -0.221667 0.605562 0.962630 0.102 Uiso 1 1 calc R U . . .
C34_3 C -0.1678(8) 0.7131(11) 0.9255(5) 0.081(5) Uani 1 1 d . . . . .
H34_3 H -0.217016 0.739474 0.921594 0.097 Uiso 1 1 calc R U . . .
C35_3 C -0.0959(10) 0.7548(9) 0.9076(4) 0.070(4) Uani 1 1 d . . . . .
H35_3 H -0.095882 0.811276 0.893239 0.084 Uiso 1 1 calc R U . . .
N36_3 N -0.0238(7) 0.7189(7) 0.9095(3) 0.063(3) Uani 1 1 d . . . . .
N1_4 N 0.2911(8) 0.2110(8) 0.6224(3) 0.064(3) Uani 1 1 d . . . . .
C2_4 C 0.2610(9) 0.1374(11) 0.6276(4) 0.066(4) Uani 1 1 d . . . . .
H2_4 H 0.203695 0.128772 0.637500 0.079 Uiso 1 1 calc R U . . .
C3_4 C 0.3051(12) 0.0703(10) 0.6201(4) 0.074(4) Uani 1 1 d . . . . .
H3_4 H 0.279643 0.018139 0.623787 0.089 Uiso 1 1 calc R U . . .
C4_4 C 0.3881(11) 0.0842(10) 0.6069(4) 0.073(4) Uani 1 1 d . . . . .
H4_4 H 0.422102 0.041672 0.600223 0.087 Uiso 1 1 calc R U . . .
C5_4 C 0.4204(10) 0.1586(12) 0.6037(4) 0.075(4) Uani 1 1 d . . . . .
H5_4 H 0.477777 0.167813 0.595438 0.090 Uiso 1 1 calc R U . . .
C6_4 C 0.3728(13) 0.2213(11) 0.6119(4) 0.070(4) Uani 1 1 d . . . . .
C7_4 C 0.4069(11) 0.3002(11) 0.6101(4) 0.075(5) Uani 1 1 d . . . . .
H7_4 H 0.463470 0.314742 0.602202 0.090 Uiso 1 1 calc R U . . .
N8_4 N 0.3514(8) 0.3481(8) 0.6204(3) 0.068(3) Uani 1 1 d . . . . .
N9_4 N 0.3851(6) 0.4289(7) 0.6143(3) 0.065(3) Uani 1 1 d . . . . .
C10_4 C 0.4094(9) 0.4768(9) 0.5717(5) 0.070(4) Uani 1 1 d . . . . .
C11_4 C 0.4469(8) 0.5566(8) 0.5669(5) 0.067(4) Uani 1 1 d . . . . .
C12_4 C 0.4747(8) 0.6041(9) 0.5260(4) 0.069(4) Uani 1 1 d . . . . .
H12_4 H 0.467787 0.584609 0.502262 0.083 Uiso 1 1 calc R U . . .
C13_4 C 0.5140(8) 0.6828(9) 0.5189(4) 0.065(4) Uani 1 1 d . . . . .
H13_4 H 0.533182 0.715722 0.490714 0.078 Uiso 1 1 calc R U . . .
C14_4 C 0.5235(8) 0.7093(8) 0.5531(4) 0.064(4) Uani 1 1 d . . . . .
C15_4 C 0.5640(8) 0.7903(8) 0.5463(5) 0.067(4) Uani 1 1 d . . . . .
N16_4 N 0.5666(6) 0.8150(6) 0.5839(3) 0.057(3) Uani 1 1 d . . . . .
C17_4 C 0.5368(8) 0.7700(8) 0.6265(5) 0.063(4) Uani 1 1 d . . . . .
C18_4 C 0.4967(7) 0.6898(8) 0.6318(4) 0.060(4) Uani 1 1 d . . . . .
C19_4 C 0.4674(8) 0.6417(9) 0.6717(4) 0.071(4) Uani 1 1 d . . . . .
H19_4 H 0.470398 0.662087 0.695764 0.085 Uiso 1 1 calc R U . . .
C20_4 C 0.4333(8) 0.5641(9) 0.6784(4) 0.072(4) Uani 1 1 d . . . . .
H20_4 H 0.414699 0.530591 0.706534 0.087 Uiso 1 1 calc R U . . .
C21_4 C 0.4270(8) 0.5370(8) 0.6439(4) 0.064(4) Uani 1 1 d . . . . .
C22_4 C 0.3927(9) 0.4526(11) 0.6506(5) 0.086(5) Uani 1 1 d . . . . .
C23_4 C 0.4570(8) 0.5851(8) 0.6018(4) 0.063(4) Uani 1 1 d . . . . .
C24_4 C 0.4912(8) 0.6622(8) 0.5962(4) 0.059(4) Uani 1 1 d . . . . .
O25_4 O 0.3995(6) 0.4461(6) 0.5435(3) 0.090(3) Uani 1 1 d . . . . .
O26_4 O 0.5936(5) 0.8328(6) 0.5108(3) 0.074(3) Uani 1 1 d . . . . .
O27_4 O 0.5457(6) 0.7970(6) 0.6552(3) 0.079(3) Uani 1 1 d . . . . .
O28_4 O 0.3696(8) 0.4060(7) 0.6861(3) 0.119(4) Uani 1 1 d . . . . .
N29_4 N 0.6094(6) 0.8909(7) 0.5789(3) 0.055(3) Uani 1 1 d . . . . .
C30_4 C 0.5741(8) 0.9552(9) 0.5594(4) 0.064(4) Uani 1 1 d . . . . .
H30_4 H 0.525353 0.950919 0.549571 0.077 Uiso 1 1 calc R U . . .
C31_4 C 0.6154(9) 1.0320(9) 0.5541(4) 0.062(4) Uani 1 1 d . . . . .
C32_4 C 0.5864(8) 1.1064(10) 0.5346(4) 0.065(4) Uani 1 1 d . . . . .
H32_4 H 0.538649 1.108723 0.523210 0.078 Uiso 1 1 calc R U . . .
C33_4 C 0.6293(10) 1.1758(9) 0.5325(4) 0.072(4) Uani 1 1 d . . . . .
H33_4 H 0.611779 1.227996 0.519370 0.087 Uiso 1 1 calc R U . . .
C34_4 C 0.6962(9) 1.1705(9) 0.5489(4) 0.070(4) Uani 1 1 d . . . . .
H34_4 H 0.724181 1.218982 0.549141 0.084 Uiso 1 1 calc R U . . .
C35_4 C 0.7245(8) 1.0947(9) 0.5653(4) 0.064(4) Uani 1 1 d . . . . .
H35_4 H 0.773672 1.092495 0.575403 0.077 Uiso 1 1 calc R U . A 4
N36_4 N 0.6864(7) 1.0241(6) 0.5677(3) 0.057(3) Uani 1 1 d . . . . .
N1_5 N 0.2404(7) 0.3482(8) 0.5686(4) 0.067(3) Uani 1 1 d . . . . .
C2_5 C 0.2718(9) 0.3124(10) 0.5372(5) 0.076(4) Uani 1 1 d . . . . .
H2_5 H 0.295067 0.260194 0.544070 0.092 Uiso 1 1 calc R U . . .
C3_5 C 0.2709(10) 0.3496(11) 0.4956(5) 0.088(5) Uani 1 1 d . . . . .
H3_5 H 0.294318 0.322634 0.474174 0.105 Uiso 1 1 calc R U . . .
C4_5 C 0.2379(13) 0.4235(12) 0.4836(5) 0.115(7) Uani 1 1 d . . . . .
H4_5 H 0.237948 0.448969 0.454470 0.138 Uiso 1 1 calc R U . . .
C5_5 C 0.2056(11) 0.4580(11) 0.5148(5) 0.106(6) Uani 1 1 d . . . . .
H5_5 H 0.181304 0.509586 0.507899 0.128 Uiso 1 1 calc R U . . .
C6_5 C 0.2061(11) 0.4226(12) 0.5556(6) 0.096(6) Uani 1 1 d . . . . .
C7_5 C 0.1773(9) 0.4587(9) 0.5911(5) 0.081(5) Uani 1 1 d . . . . .
H7_5 H 0.149765 0.508817 0.587437 0.098 Uiso 1 1 calc R U . . .
N8_5 N 0.1902(7) 0.4204(6) 0.6277(4) 0.068(3) Uani 1 1 d . . . . .
N9_5 N 0.1742(7) 0.4683(7) 0.6584(3) 0.059(3) Uani 1 1 d . . . . .
C10_5 C 0.1041(9) 0.4440(9) 0.6932(4) 0.060(4) Uani 1 1 d . . . . .
C11_5 C 0.0921(8) 0.4964(8) 0.7237(4) 0.056(4) Uani 1 1 d . . . . .
C12_5 C 0.0297(7) 0.4781(8) 0.7591(5) 0.062(4) Uani 1 1 d . . . . .
H12_5 H -0.005229 0.431271 0.763766 0.074 Uiso 1 1 calc R U . . .
C13_5 C 0.0162(8) 0.5266(8) 0.7885(4) 0.056(4) Uani 1 1 d . . . . .
H13_5 H -0.026727 0.512066 0.813106 0.068 Uiso 1 1 calc R U . . .
C14_5 C 0.0651(8) 0.5951(8) 0.7816(4) 0.054(4) Uani 1 1 d . . . . .
C15_5 C 0.0458(8) 0.6500(9) 0.8105(5) 0.062(4) Uani 1 1 d . . . . .
N16_5 N 0.0960(6) 0.7209(7) 0.8006(3) 0.053(3) Uani 1 1 d . . . . .
C17_5 C 0.1684(8) 0.7363(9) 0.7682(4) 0.059(4) Uani 1 1 d . . . . .
C18_5 C 0.1813(7) 0.6849(8) 0.7376(4) 0.049(3) Uani 1 1 d . . . . .
C19_5 C 0.2422(8) 0.7085(8) 0.7025(4) 0.061(4) Uani 1 1 d . . . . .
H19_5 H 0.276104 0.755782 0.698540 0.074 Uiso 1 1 calc R U . . .
C20_5 C 0.2543(8) 0.6616(9) 0.6718(4) 0.074(4) Uani 1 1 d . . . . .
H20_5 H 0.294172 0.679107 0.646114 0.089 Uiso 1 1 calc R U . . .
C21_5 C 0.2078(8) 0.5900(8) 0.6794(4) 0.066(4) Uani 1 1 d . . . . .
C22_5 C 0.2204(9) 0.5419(9) 0.6468(5) 0.068(4) Uani 1 1 d . . . . .
C23_5 C 0.1419(7) 0.5667(8) 0.7171(4) 0.052(3) Uani 1 1 d . . . . .
C24_5 C 0.1299(7) 0.6161(8) 0.7462(4) 0.052(4) Uani 1 1 d . . . . .
O25_5 O 0.0612(5) 0.3871(5) 0.6953(3) 0.066(3) Uani 1 1 d . . . . .
O26_5 O -0.0109(6) 0.6373(5) 0.8410(3) 0.066(3) Uani 1 1 d . . . . .
O27_5 O 0.2136(6) 0.7934(6) 0.7670(2) 0.071(3) Uani 1 1 d . . . . .
O28_5 O 0.2690(6) 0.5633(6) 0.6140(3) 0.080(3) Uani 1 1 d . . . . .
N29_5 N 0.0799(6) 0.7745(8) 0.8279(3) 0.051(3) Uani 1 1 d . . . . .
C30_5 C 0.0540(8) 0.8439(11) 0.8099(5) 0.066(4) Uani 1 1 d . . . . .
H30_5 H 0.046889 0.853881 0.781336 0.080 Uiso 1 1 calc R U . . .
C31_5 C 0.0356(8) 0.9063(10) 0.8328(5) 0.059(4) Uani 1 1 d . . . . .
C32_5 C 0.0087(8) 0.9809(11) 0.8158(5) 0.071(4) Uani 1 1 d . . . . .
H32_5 H 0.001334 0.995029 0.787178 0.086 Uiso 1 1 calc R U . . .
C33_5 C -0.0070(9) 1.0339(11) 0.8399(5) 0.086(5) Uani 1 1 d . . . . .
H33_5 H -0.025166 1.086937 0.828645 0.104 Uiso 1 1 calc R U . . .
C34_5 C 0.0030(8) 1.0113(11) 0.8811(5) 0.085(5) Uani 1 1 d . . . . .
H34_5 H -0.008358 1.048087 0.899026 0.101 Uiso 1 1 calc R U . . .
C35_5 C 0.0303(8) 0.9334(11) 0.8962(5) 0.071(4) Uani 1 1 d . . . . .
H35_5 H 0.036893 0.917756 0.924982 0.085 Uiso 1 1 calc R U . . .
N36_5 N 0.0475(6) 0.8802(7) 0.8728(4) 0.058(3) Uani 1 1 d . . . . .
N1_6 N 0.8288(6) 0.9473(6) 0.5912(3) 0.055(3) Uani 1 1 d . . . . .
C2_6 C 0.8996(9) 0.9589(8) 0.5623(4) 0.076(5) Uani 1 1 d . . . . .
H2_6 H 0.900542 0.951331 0.534649 0.092 Uiso 1 1 calc R U . . .
C3_6 C 0.9690(9) 0.9809(10) 0.5714(6) 0.096(5) Uani 1 1 d . . . . .
H3_6 H 1.017733 0.988903 0.550022 0.115 Uiso 1 1 calc R U . . .
C4_6 C 0.9712(9) 0.9921(9) 0.6108(6) 0.080(5) Uani 1 1 d . . . . .
H4_6 H 1.020890 1.007222 0.616939 0.096 Uiso 1 1 calc R U . . .
C5_6 C 0.9005(9) 0.9810(7) 0.6412(5) 0.065(4) Uani 1 1 d . . . . .
H5_6 H 0.900268 0.988842 0.668730 0.078 Uiso 1 1 calc R U . . .
C6_6 C 0.8308(8) 0.9588(7) 0.6316(5) 0.059(4) Uani 1 1 d . . . . .
C7_6 C 0.7532(8) 0.9450(7) 0.6593(4) 0.049(3) Uani 1 1 d . . . . .
H7_6 H 0.746458 0.953380 0.687177 0.059 Uiso 1 1 calc R U . . .
N8_6 N 0.6926(7) 0.9215(6) 0.6474(3) 0.057(3) Uani 1 1 d . . . . .
N9_6 N 0.6206(6) 0.9058(6) 0.6805(3) 0.052(3) Uani 1 1 d . . . . .
C10_6 C 0.5580(8) 0.9586(9) 0.6735(4) 0.054(4) Uani 1 1 d . . . . .
C11_6 C 0.4833(8) 0.9372(8) 0.7074(4) 0.048(3) Uani 1 1 d . . . . .
C12_6 C 0.4185(9) 0.9864(8) 0.7055(4) 0.060(4) Uani 1 1 d . . . . .
H12_6 H 0.422312 1.032589 0.681724 0.072 Uiso 1 1 calc R U . . .
C13_6 C 0.3463(8) 0.9722(7) 0.7369(4) 0.055(3) Uani 1 1 d . . . . .
H13_6 H 0.301596 1.006814 0.734083 0.066 Uiso 1 1 calc R U . . .
C14_6 C 0.3424(8) 0.9072(8) 0.7716(4) 0.049(3) Uani 1 1 d . . . . .
C15_6 C 0.2676(9) 0.8964(8) 0.8056(4) 0.055(4) Uani 1 1 d . . . . .
N16_6 N 0.2672(7) 0.8256(6) 0.8411(3) 0.058(3) Uani 1 1 d . . . . .
C17_6 C 0.3339(8) 0.7774(9) 0.8484(4) 0.050(3) Uani 1 1 d . . . . .
C18_6 C 0.4046(8) 0.7890(8) 0.8124(4) 0.052(3) Uani 1 1 d . . . . .
C19_6 C 0.4687(8) 0.7419(8) 0.8159(4) 0.053(4) Uani 1 1 d . . . . .
H19_6 H 0.466625 0.698549 0.840906 0.064 Uiso 1 1 calc R U . . .
C20_6 C 0.5401(7) 0.7557(7) 0.7827(4) 0.053(3) Uani 1 1 d . . . . .
H20_6 H 0.584807 0.720909 0.785274 0.064 Uiso 1 1 calc R U . . .
C21_6 C 0.5442(7) 0.8197(8) 0.7467(4) 0.048(3) Uani 1 1 d . . . . .
C22_6 C 0.6190(9) 0.8344(8) 0.7143(4) 0.054(4) Uani 1 1 d . . . . .
C23_6 C 0.4795(8) 0.8696(8) 0.7428(4) 0.046(3) Uani 1 1 d . . . . .
C24_6 C 0.4066(8) 0.8560(7) 0.7749(4) 0.046(3) Uani 1 1 d . . . . .
O25_6 O 0.5678(5) 1.0177(5) 0.6438(3) 0.064(3) Uani 1 1 d . . . . .
O26_6 O 0.2124(6) 0.9406(6) 0.8083(3) 0.066(3) Uani 1 1 d . . . . .
O27_6 O 0.3321(5) 0.7278(5) 0.8821(3) 0.058(2) Uani 1 1 d . . . . .
O28_6 O 0.6784(6) 0.7923(5) 0.7141(3) 0.063(3) Uani 1 1 d . . . . .
N29_6 N 0.2007(6) 0.8146(6) 0.8774(3) 0.052(3) Uani 1 1 d . . . . .
C30_6 C 0.2179(8) 0.8422(8) 0.9072(4) 0.056(4) Uani 1 1 d . . . . .
H30_6 H 0.267831 0.871173 0.904197 0.067 Uiso 1 1 calc R U . . .
C31_6 C 0.1570(9) 0.8265(9) 0.9450(4) 0.064(4) Uani 1 1 d . . . . .
C32_6 C 0.1666(8) 0.8558(9) 0.9796(5) 0.077(4) Uani 1 1 d . . . . .
H32_6 H 0.215573 0.885153 0.977954 0.093 Uiso 1 1 calc R U . . .
C33_6 C 0.1061(9) 0.8428(9) 1.0163(5) 0.086(5) Uani 1 1 d . . . . .
H33_6 H 0.109229 0.866487 1.039180 0.103 Uiso 1 1 calc R U . . .
C34_6 C 0.0395(9) 0.7919(9) 1.0171(4) 0.074(4) Uani 1 1 d . . . . .
H34_6 H -0.002333 0.776449 1.042108 0.089 Uiso 1 1 calc R U . . .
C35_6 C 0.0350(9) 0.7634(8) 0.9803(5) 0.062(4) Uani 1 1 d . . . . .
H35_6 H -0.010753 0.730124 0.981079 0.074 Uiso 1 1 calc R U . . .
N36_6 N 0.0929(7) 0.7822(6) 0.9454(3) 0.059(3) Uani 1 1 d . . . . .
Cl1_11 Cl 0.1302(2) 0.3882(2) 0.92353(13) 0.0801(11) Uani 1 1 d D U . . .
O2_11 O 0.0606(5) 0.4043(5) 0.9558(2) 0.085(3) Uani 1 1 d D U . . .
O3_11 O 0.1232(6) 0.4434(6) 0.8821(3) 0.116(4) Uani 1 1 d D U . . .
O4_11 O 0.2062(6) 0.4103(6) 0.9348(4) 0.124(4) Uani 1 1 d D U . . .
O5_11 O 0.1281(6) 0.3019(5) 0.9204(3) 0.111(3) Uani 1 1 d D U . . .
Cl1_12 Cl 0.3856(4) 0.0388(4) 0.9502(2) 0.162(2) Uani 1 1 d D U . . .
O2_12 O 0.3291(9) -0.0317(8) 0.9582(5) 0.222(7) Uani 1 1 d D U . . .
O3_12 O 0.4694(8) 0.0034(11) 0.9427(6) 0.286(9) Uani 1 1 d D U . . .
O4_12 O 0.3800(8) 0.1076(7) 0.9120(4) 0.178(5) Uani 1 1 d D U . . .
O5_12 O 0.3860(10) 0.0732(10) 0.9887(4) 0.226(7) Uani 1 1 d D U . . .
Cl1_13 Cl 0.6202(3) 0.6700(3) 0.89619(15) 0.0933(13) Uani 1 1 d . U . . .
O2_13 O 0.6262(9) 0.7530(8) 0.8846(5) 0.181(6) Uani 1 1 d . U . . .
O3_13 O 0.6354(12) 0.6396(9) 0.8602(5) 0.208(6) Uani 1 1 d . U . . .
O4_13 O 0.6610(10) 0.6248(9) 0.9236(5) 0.191(6) Uani 1 1 d . U . . .
O5_13 O 0.5387(10) 0.6443(11) 0.9122(6) 0.218(7) Uani 1 1 d . U . . .
Cl1_14 Cl 0.3508(2) 0.8709(3) 0.58903(13) 0.0804(11) Uani 1 1 d . U . . .
O2_14 O 0.3720(7) 0.7983(7) 0.5751(4) 0.112(3) Uani 1 1 d . U . . .
O3_14 O 0.2649(6) 0.8733(6) 0.6019(3) 0.099(3) Uani 1 1 d . U . . .
O4_14 O 0.3816(5) 0.9408(5) 0.5542(3) 0.084(3) Uani 1 1 d . U . . .
O5_14 O 0.3864(6) 0.8718(7) 0.6239(3) 0.105(3) Uani 1 1 d . U . . .
Cl1_15 Cl 0.1078(3) 0.9832(3) 0.69668(14) 0.1022(14) Uani 1 1 d . U . . .
O2_15 O 0.1462(8) 0.9040(8) 0.7039(4) 0.153(5) Uani 1 1 d . U . . .
O3_15 O 0.1168(7) 1.0176(8) 0.6508(3) 0.131(4) Uani 1 1 d . U . . .
O4_15 O 0.0192(7) 0.9755(7) 0.7143(4) 0.123(4) Uani 1 1 d . U . . .
O5_15 O 0.1471(7) 1.0385(7) 0.7160(3) 0.120(4) Uani 1 1 d . U . . .
Cl1_16 Cl 0.9736(5) 0.6173(5) 0.6014(3) 0.214(3) Uani 1 1 d D U . . .
O2_16 O 1.0203(11) 0.6050(10) 0.6363(5) 0.258(8) Uani 1 1 d D U . . .
O3_16 O 0.9856(10) 0.7073(7) 0.5790(6) 0.259(8) Uani 1 1 d D U . . .
O4_16 O 1.0158(11) 0.5680(11) 0.5705(5) 0.281(9) Uani 1 1 d D U . . .
O5_16 O 0.8828(7) 0.5970(9) 0.6114(5) 0.210(6) Uani 1 1 d D U . . .
Cl1_17 Cl 0.6179(5) 0.3860(5) 0.5962(3) 0.103(3) Uani 0.617(13) 1 d D U P B 1
O2_17 O 0.6018(15) 0.3204(12) 0.5750(7) 0.174(10) Uani 0.617(13) 1 d D U P B 1
O3_17 O 0.7025(8) 0.3760(14) 0.6025(7) 0.153(9) Uani 0.617(13) 1 d D U P B 1
O4_17 O 0.6098(14) 0.4674(10) 0.5667(7) 0.196(11) Uani 0.617(13) 1 d D U P B 1
O5_17 O 0.5610(9) 0.3741(12) 0.6389(4) 0.150(7) Uani 0.617(13) 1 d D U P B 1
Cl1B_17 Cl 0.6376(10) 0.3814(9) 0.5657(6) 0.151(7) Uani 0.383(13) 1 d D U P B 2
O2B_17 O 0.599(2) 0.3036(13) 0.5962(9) 0.153(13) Uani 0.383(13) 1 d D U P B 2
O3B_17 O 0.6964(17) 0.4068(18) 0.5891(10) 0.132(12) Uani 0.383(13) 1 d D U P B
2
O4B_17 O 0.5735(16) 0.4436(17) 0.5615(10) 0.152(12) Uani 0.383(13) 1 d D U P B
2
O5B_17 O 0.6861(16) 0.3746(17) 0.5232(7) 0.159(11) Uani 0.383(13) 1 d D U P B 2
Cl_18 Cl 0.7413(10) 1.0569(10) 0.7444(5) 0.383(11) Uani 0.739(8) 1 d D U P C 3
O2_18 O 0.7564(19) 1.1009(18) 0.6975(6) 0.377(13) Uani 0.739(8) 1 d D U P C 3
O3_18 O 0.7249(18) 1.1274(15) 0.7645(10) 0.387(15) Uani 0.739(8) 1 d D U P C 3
O4_18 O 0.6656(12) 1.0035(12) 0.7544(7) 0.262(9) Uani 0.739(8) 1 d D U P C 3
O5_18 O 0.8146(14) 1.0159(19) 0.7578(11) 0.408(15) Uani 0.739(8) 1 d D U P C 3
Cl1B_18 Cl 0.7862(14) 1.1835(13) 0.6337(7) 0.173(10) Uani 0.261(8) 1 d D U P C
4
O1B_18 O 0.751(3) 1.130(3) 0.6116(14) 0.224(15) Uani 0.261(8) 1 d D U P C 4
O2B_18 O 0.7153(18) 1.198(2) 0.6665(9) 0.135(11) Uani 0.261(8) 1 d D U P C 4
O3B_18 O 0.849(2) 1.137(3) 0.6552(15) 0.257(18) Uani 0.261(8) 1 d D U P C 4
O4B_18 O 0.819(3) 1.266(2) 0.6049(13) 0.213(16) Uani 0.261(8) 1 d D U P C 4
N1_21 N -0.0187(10) 0.7696(10) 0.7351(5) 0.137(6) Uani 1 1 d . U . . .
C2_21 C 0.0182(12) 0.7802(12) 0.6987(7) 0.112(6) Uani 1 1 d . U . . .
C3_21 C 0.0578(10) 0.7951(10) 0.6514(5) 0.120(6) Uani 1 1 d . U . . .
H3A_21 H 0.114182 0.815682 0.646573 0.180 Uiso 1 1 calc R U . . .
H3B_21 H 0.027385 0.835788 0.634445 0.180 Uiso 1 1 calc R U . . .
H3C_21 H 0.057261 0.743511 0.642775 0.180 Uiso 1 1 calc R U . . .
N1_22 N 0.4051(13) 0.9356(11) 0.8592(6) 0.172(7) Uani 1 1 d . U . . .
C2_22 C 0.4832(18) 0.9369(14) 0.8579(8) 0.161(8) Uani 1 1 d . U . . .
C3_22 C 0.5814(14) 0.9437(12) 0.8612(8) 0.183(9) Uani 1 1 d . U . . .
H3A_22 H 0.598163 0.889803 0.875545 0.275 Uiso 1 1 calc R U . . .
H3B_22 H 0.587775 0.983448 0.877689 0.275 Uiso 1 1 calc R U . . .
H3C_22 H 0.615380 0.961898 0.832429 0.275 Uiso 1 1 calc R U . . .
N1_23 N 0.1906(9) 0.1265(9) 0.8033(5) 0.163(7) Uani 1 1 d G U . . .
C2_23 C 0.2328(13) 0.0991(15) 0.8321(5) 0.253(13) Uani 1 1 d G U . . .
C3_23 C 0.2959(13) 0.0572(14) 0.8617(7) 0.220(11) Uani 1 1 d G U . . .
H3A_23 H 0.329385 0.100192 0.866114 0.331 Uiso 1 1 calc R U . . .
H3B_23 H 0.331065 0.021073 0.847341 0.331 Uiso 1 1 calc R U . . .
H3C_23 H 0.265208 0.024996 0.889341 0.331 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1_2 1.936(12) . ?
Fe1 N1_1 1.952(10) . ?
Fe1 N1_3 1.955(11) . ?
Fe1 N8_3 1.959(11) . ?
Fe1 N8_2 1.966(10) . ?
Fe1 N8_1 1.974(10) . ?
Fe2 N1_4 1.955(13) . ?
Fe2 N8_4 1.963(12) . ?
Fe2 N8_5 1.979(11) . ?
Fe2 N36_1 1.983(11) . ?
Fe2 N1_5 1.984(11) . ?
Fe2 N29_1 2.022(10) . ?
Fe3 N36_4 1.943(11) . ?
Fe3 N36_2 1.964(11) . ?
Fe3 N29_4 1.966(10) . ?
Fe3 N1_6 1.984(10) . ?
Fe3 N29_2 1.985(11) . ?
Fe3 N8_6 2.019(10) . ?
Fe4 N36_3 1.976(11) . ?
Fe4 N29_3 1.977(11) . ?
Fe4 N36_6 1.977(11) . ?
Fe4 N29_6 1.986(10) . ?
Fe4 N36_5 1.989(11) . ?
Fe4 N29_5 2.005(10) . ?
N1_1 C2_1 1.329(14) . ?
N1_1 C6_1 1.376(14) . ?
C2_1 C3_1 1.401(17) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.328(17) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.359(17) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.386(17) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.453(16) . ?
C7_1 N8_1 1.261(15) . ?
C7_1 H7_1 0.9500 . ?
N8_1 N9_1 1.407(13) . ?
N9_1 C10_1 1.396(16) . ?
N9_1 C22_1 1.422(17) . ?
C10_1 O25_1 1.206(14) . ?
C10_1 C11_1 1.503(17) . ?
C11_1 C12_1 1.370(16) . ?
C11_1 C23_1 1.406(16) . ?
C12_1 C13_1 1.395(16) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.335(16) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C24_1 1.394(16) . ?
C14_1 C15_1 1.443(18) . ?
C15_1 O26_1 1.219(14) . ?
C15_1 N16_1 1.380(16) . ?
N16_1 C17_1 1.378(17) . ?
N16_1 N29_1 1.411(13) . ?
C17_1 O27_1 1.204(14) . ?
C17_1 C18_1 1.500(17) . ?
C18_1 C19_1 1.379(16) . ?
C18_1 C24_1 1.412(16) . ?
C19_1 C20_1 1.380(16) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.350(16) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C23_1 1.408(17) . ?
C21_1 C22_1 1.498(17) . ?
C22_1 O28_1 1.196(16) . ?
C23_1 C24_1 1.380(16) . ?
N29_1 C30_1 1.290(13) . ?
C30_1 C31_1 1.426(16) . ?
C30_1 H30_1 0.9500 . ?
C31_1 N36_1 1.354(15) . ?
C31_1 C32_1 1.381(16) . ?
C32_1 C33_1 1.403(17) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.404(19) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.345(18) . ?
C34_1 H34_1 0.9500 . ?
C35_1 N36_1 1.341(15) . ?
C35_1 H35_1 0.9500 . ?
N1_2 C6_2 1.343(17) . ?
N1_2 C2_2 1.355(15) . ?
C2_2 C3_2 1.379(18) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.30(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.44(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.401(18) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.493(17) . ?
C7_2 N8_2 1.266(14) . ?
C7_2 H7_2 0.9500 . ?
N8_2 N9_2 1.428(12) . ?
N9_2 C10_2 1.412(15) . ?
N9_2 C22_2 1.414(14) . ?
C10_2 O25_2 1.177(14) . ?
C10_2 C11_2 1.516(16) . ?
C11_2 C12_2 1.360(16) . ?
C11_2 C23_2 1.412(16) . ?
C12_2 C13_2 1.415(16) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.363(15) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C24_2 1.395(16) . ?
C14_2 C15_2 1.478(17) . ?
C15_2 O26_2 1.205(14) . ?
C15_2 N16_2 1.417(16) . ?
N16_2 C17_2 1.409(15) . ?
N16_2 N29_2 1.425(12) . ?
C17_2 O27_2 1.185(14) . ?
C17_2 C18_2 1.501(17) . ?
C18_2 C19_2 1.343(15) . ?
C18_2 C24_2 1.399(16) . ?
C19_2 C20_2 1.417(16) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.346(15) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C23_2 1.391(16) . ?
C21_2 C22_2 1.445(16) . ?
C22_2 O28_2 1.189(14) . ?
C23_2 C24_2 1.411(16) . ?
N29_2 C30_2 1.270(14) . ?
C30_2 C31_2 1.424(17) . ?
C30_2 H30_2 0.9500 . ?
C31_2 N36_2 1.342(16) . ?
C31_2 C32_2 1.415(17) . ?
C32_2 C33_2 1.396(17) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.305(17) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.411(17) . ?
C34_2 H34_2 0.9500 . ?
C35_2 N36_2 1.353(14) . ?
C35_2 H35_2 0.9500 . ?
N1_3 C2_3 1.301(16) . ?
N1_3 C6_3 1.339(16) . ?
C2_3 C3_3 1.424(18) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.324(19) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.348(19) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.336(18) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.429(18) . ?
C7_3 N8_3 1.290(15) . ?
C7_3 H7_3 0.9500 . ?
N8_3 N9_3 1.409(13) . ?
N9_3 C22_3 1.373(14) . ?
N9_3 C10_3 1.436(15) . ?
C10_3 O25_3 1.214(13) . ?
C10_3 C11_3 1.499(17) . ?
C11_3 C12_3 1.359(16) . ?
C11_3 C23_3 1.407(17) . ?
C12_3 C13_3 1.363(16) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.320(15) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C24_3 1.434(16) . ?
C14_3 C15_3 1.469(18) . ?
C15_3 O26_3 1.240(15) . ?
C15_3 N16_3 1.421(15) . ?
N16_3 C17_3 1.404(16) . ?
N16_3 N29_3 1.424(13) . ?
C17_3 O27_3 1.201(13) . ?
C17_3 C18_3 1.473(17) . ?
C18_3 C19_3 1.371(16) . ?
C18_3 C24_3 1.406(16) . ?
C19_3 C20_3 1.351(15) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.362(16) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C23_3 1.417(17) . ?
C21_3 C22_3 1.439(17) . ?
C22_3 O28_3 1.219(14) . ?
C23_3 C24_3 1.382(16) . ?
N29_3 C30_3 1.311(14) . ?
C30_3 C31_3 1.392(17) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.371(17) . ?
C31_3 N36_3 1.380(15) . ?
C32_3 C33_3 1.369(18) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.358(19) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.350(17) . ?
C34_3 H34_3 0.9500 . ?
C35_3 N36_3 1.352(15) . ?
C35_3 H35_3 0.9500 . ?
N1_4 C2_4 1.302(16) . ?
N1_4 C6_4 1.346(18) . ?
C2_4 C3_4 1.388(18) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.376(18) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.342(18) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.362(18) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.435(19) . ?
C7_4 N8_4 1.272(16) . ?
C7_4 H7_4 0.9500 . ?
N8_4 N9_4 1.429(14) . ?
N9_4 C22_4 1.386(16) . ?
N9_4 C10_4 1.417(15) . ?
C10_4 O25_4 1.211(14) . ?
C10_4 C11_4 1.449(18) . ?
C11_4 C12_4 1.375(16) . ?
C11_4 C23_4 1.398(16) . ?
C12_4 C13_4 1.431(17) . ?
C12_4 H12_4 0.9500 . ?
C13_4 C14_4 1.352(16) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C24_4 1.441(16) . ?
C14_4 C15_4 1.476(17) . ?
C15_4 O26_4 1.219(14) . ?
C15_4 N16_4 1.412(16) . ?
N16_4 C17_4 1.411(15) . ?
N16_4 N29_4 1.430(12) . ?
C17_4 O27_4 1.185(14) . ?
C17_4 C18_4 1.470(17) . ?
C18_4 C19_4 1.359(15) . ?
C18_4 C24_4 1.389(16) . ?
C19_4 C20_4 1.380(16) . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.352(16) . ?
C20_4 H20_4 0.9500 . ?
C21_4 C23_4 1.415(16) . ?
C21_4 C22_4 1.486(18) . ?
C22_4 O28_4 1.224(15) . ?
C23_4 C24_4 1.381(16) . ?
N29_4 C30_4 1.316(14) . ?
C30_4 C31_4 1.429(17) . ?
C30_4 H30_4 0.9500 . ?
C31_4 N36_4 1.353(15) . ?
C31_4 C32_4 1.391(17) . ?
C32_4 C33_4 1.359(17) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.338(17) . ?
C33_4 H33_4 0.9500 . ?
C34_4 C35_4 1.376(17) . ?
C34_4 H34_4 0.9500 . ?
C35_4 N36_4 1.333(14) . ?
C35_4 O1B_18 1.90(3) . ?
C35_4 H35_4 0.9500 . ?
N1_5 C2_5 1.339(16) . ?
N1_5 C6_5 1.378(18) . ?
C2_5 C3_5 1.366(18) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.35(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.33(2) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.33(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.44(2) . ?
C7_5 N8_5 1.281(15) . ?
C7_5 H7_5 0.9500 . ?
N8_5 N9_5 1.427(13) . ?
N9_5 C22_5 1.396(16) . ?
N9_5 C10_5 1.446(16) . ?
C10_5 O25_5 1.185(14) . ?
C10_5 C11_5 1.477(17) . ?
C11_5 C12_5 1.371(16) . ?
C11_5 C23_5 1.403(16) . ?
C12_5 C13_5 1.402(16) . ?
C12_5 H12_5 0.9500 . ?
C13_5 C14_5 1.367(16) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C24_5 1.399(16) . ?
C14_5 C15_5 1.473(18) . ?
C15_5 O26_5 1.212(14) . ?
C15_5 N16_5 1.399(15) . ?
N16_5 N29_5 1.416(13) . ?
N16_5 C17_5 1.421(15) . ?
C17_5 O27_5 1.219(14) . ?
C17_5 C18_5 1.469(17) . ?
C18_5 C19_5 1.357(15) . ?
C18_5 C24_5 1.388(15) . ?
C19_5 C20_5 1.415(16) . ?
C19_5 H19_5 0.9500 . ?
C20_5 C21_5 1.385(16) . ?
C20_5 H20_5 0.9500 . ?
C21_5 C23_5 1.459(16) . ?
C21_5 C22_5 1.483(18) . ?
C22_5 O28_5 1.191(15) . ?
C23_5 C24_5 1.404(16) . ?
N29_5 C30_5 1.285(15) . ?
C30_5 C31_5 1.436(18) . ?
C30_5 H30_5 0.9500 . ?
C31_5 N36_5 1.340(15) . ?
C31_5 C32_5 1.354(17) . ?
C32_5 C33_5 1.327(18) . ?
C32_5 H32_5 0.9500 . ?
C33_5 C34_5 1.363(19) . ?
C33_5 H33_5 0.9500 . ?
C34_5 C35_5 1.390(18) . ?
C34_5 H34_5 0.9500 . ?
C35_5 N36_5 1.314(16) . ?
C35_5 H35_5 0.9500 . ?
N1_6 C2_6 1.344(15) . ?
N1_6 C6_6 1.404(15) . ?
C2_6 C3_6 1.341(17) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.369(19) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.368(17) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.355(16) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.414(16) . ?
C7_6 N8_6 1.266(13) . ?
C7_6 H7_6 0.9500 . ?
N8_6 N9_6 1.430(12) . ?
N9_6 C10_6 1.386(15) . ?
N9_6 C22_6 1.416(14) . ?
C10_6 O25_6 1.194(13) . ?
C10_6 C11_6 1.480(16) . ?
C11_6 C12_6 1.360(15) . ?
C11_6 C23_6 1.405(15) . ?
C12_6 C13_6 1.401(16) . ?
C12_6 H12_6 0.9500 . ?
C13_6 C14_6 1.365(15) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C24_6 1.375(15) . ?
C14_6 C15_6 1.481(17) . ?
C15_6 O26_6 1.183(14) . ?
C15_6 N16_6 1.447(15) . ?
N16_6 C17_6 1.400(15) . ?
N16_6 N29_6 1.436(12) . ?
C17_6 O27_6 1.208(13) . ?
C17_6 C18_6 1.471(16) . ?
C18_6 C19_6 1.336(15) . ?
C18_6 C24_6 1.447(15) . ?
C19_6 C20_6 1.427(15) . ?
C19_6 H19_6 0.9500 . ?
C20_6 C21_6 1.382(15) . ?
C20_6 H20_6 0.9500 . ?
C21_6 C23_6 1.372(15) . ?
C21_6 C22_6 1.450(16) . ?
C22_6 O28_6 1.216(14) . ?
C23_6 C24_6 1.422(15) . ?
N29_6 C30_6 1.273(13) . ?
C30_6 C31_6 1.411(16) . ?
C30_6 H30_6 0.9500 . ?
C31_6 N36_6 1.314(15) . ?
C31_6 C32_6 1.389(17) . ?
C32_6 C33_6 1.383(18) . ?
C32_6 H32_6 0.9500 . ?
C33_6 C34_6 1.410(17) . ?
C33_6 H33_6 0.9500 . ?
C34_6 C35_6 1.427(17) . ?
C34_6 H34_6 0.9500 . ?
C35_6 N36_6 1.319(15) . ?
C35_6 H35_6 0.9500 . ?
Cl1_11 O3_11 1.476(8) . ?
Cl1_11 O4_11 1.478(8) . ?
Cl1_11 O5_11 1.482(8) . ?
Cl1_11 O2_11 1.482(7) . ?
Cl1_12 O2_12 1.464(9) . ?
Cl1_12 O4_12 1.503(9) . ?
Cl1_12 O3_12 1.517(10) . ?
Cl1_12 O5_12 1.526(9) . ?
Cl1_13 O4_13 1.329(13) . ?
Cl1_13 O2_13 1.351(12) . ?
Cl1_13 O3_13 1.386(15) . ?
Cl1_13 O5_13 1.394(15) . ?
Cl1_14 O5_14 1.408(10) . ?
Cl1_14 O3_14 1.420(10) . ?
Cl1_14 O2_14 1.426(11) . ?
Cl1_14 O4_14 1.438(9) . ?
Cl1_15 O3_15 1.458(10) . ?
Cl1_15 O2_15 1.459(12) . ?
Cl1_15 O4_15 1.476(11) . ?
Cl1_15 O5_15 1.483(11) . ?
Cl1_16 O2_16 1.496(9) . ?
Cl1_16 O3_16 1.506(9) . ?
Cl1_16 O5_16 1.517(9) . ?
Cl1_16 O4_16 1.529(10) . ?
Cl1_17 O3_17 1.481(10) . ?
Cl1_17 O4_17 1.492(10) . ?
Cl1_17 O5_17 1.500(10) . ?
Cl1_17 O2_17 1.501(10) . ?
Cl1B_17 O4B_17 1.494(10) . ?
Cl1B_17 O2B_17 1.497(10) . ?
Cl1B_17 O5B_17 1.499(10) . ?
Cl1B_17 O3B_17 1.500(10) . ?
Cl_18 O3_18 1.495(11) . ?
Cl_18 O5_18 1.495(10) . ?
Cl_18 O4_18 1.498(10) . ?
Cl_18 O2_18 1.509(10) . ?
Cl1B_18 O3B_18 1.493(10) . ?
Cl1B_18 O1B_18 1.496(10) . ?
Cl1B_18 O2B_18 1.497(11) . ?
Cl1B_18 O4B_18 1.503(11) . ?
N1_21 C2_21 1.20(2) . ?
C2_21 C3_21 1.53(2) . ?
C3_21 H3A_21 0.9800 . ?
C3_21 H3B_21 0.9800 . ?
C3_21 H3C_21 0.9800 . ?
N1_22 C2_22 1.30(3) . ?
C2_22 C3_22 1.68(3) . ?
C3_22 H3A_22 0.9800 . ?
C3_22 H3B_22 0.9800 . ?
C3_22 H3C_22 0.9800 . ?
N1_23 C2_23 1.2953 . ?
C2_23 C3_23 1.6230 . ?
C3_23 H3A_23 0.9800 . ?
C3_23 H3B_23 0.9800 . ?
C3_23 H3C_23 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
N1_2 Fe1 N1_1 90.6(5) . . ?
N1_2 Fe1 N1_3 95.4(5) . . ?
N1_1 Fe1 N1_3 91.4(4) . . ?
N1_2 Fe1 N8_3 174.4(5) . . ?
N1_1 Fe1 N8_3 90.9(4) . . ?
N1_3 Fe1 N8_3 79.2(5) . . ?
N1_2 Fe1 N8_2 81.4(5) . . ?
N1_1 Fe1 N8_2 172.0(5) . . ?
N1_3 Fe1 N8_2 89.2(4) . . ?
N8_3 Fe1 N8_2 97.1(4) . . ?
N1_2 Fe1 N8_1 89.4(4) . . ?
N1_1 Fe1 N8_1 80.5(4) . . ?
N1_3 Fe1 N8_1 170.6(5) . . ?
N8_3 Fe1 N8_1 96.1(5) . . ?
N8_2 Fe1 N8_1 99.5(4) . . ?
N1_4 Fe2 N8_4 79.8(6) . . ?
N1_4 Fe2 N8_5 169.2(5) . . ?
N8_4 Fe2 N8_5 96.6(5) . . ?
N1_4 Fe2 N36_1 93.5(5) . . ?
N8_4 Fe2 N36_1 172.9(6) . . ?
N8_5 Fe2 N36_1 90.5(4) . . ?
N1_4 Fe2 N1_5 89.8(5) . . ?
N8_4 Fe2 N1_5 89.6(4) . . ?
N8_5 Fe2 N1_5 79.9(6) . . ?
N36_1 Fe2 N1_5 92.5(5) . . ?
N1_4 Fe2 N29_1 89.8(4) . . ?
N8_4 Fe2 N29_1 98.4(4) . . ?
N8_5 Fe2 N29_1 100.9(5) . . ?
N36_1 Fe2 N29_1 79.4(5) . . ?
N1_5 Fe2 N29_1 171.8(4) . . ?
N36_4 Fe3 N36_2 90.9(5) . . ?
N36_4 Fe3 N29_4 79.9(5) . . ?
N36_2 Fe3 N29_4 90.0(4) . . ?
N36_4 Fe3 N1_6 93.4(4) . . ?
N36_2 Fe3 N1_6 89.6(4) . . ?
N29_4 Fe3 N1_6 173.3(4) . . ?
N36_4 Fe3 N29_2 171.1(4) . . ?
N36_2 Fe3 N29_2 80.3(5) . . ?
N29_4 Fe3 N29_2 98.2(4) . . ?
N1_6 Fe3 N29_2 88.3(4) . . ?
N36_4 Fe3 N8_6 89.3(4) . . ?
N36_2 Fe3 N8_6 170.4(4) . . ?
N29_4 Fe3 N8_6 99.4(4) . . ?
N1_6 Fe3 N8_6 80.9(4) . . ?
N29_2 Fe3 N8_6 99.6(4) . . ?
N36_3 Fe4 N29_3 80.3(5) . . ?
N36_3 Fe4 N36_6 91.5(4) . . ?
N29_3 Fe4 N36_6 90.1(4) . . ?
N36_3 Fe4 N29_6 170.4(4) . . ?
N29_3 Fe4 N29_6 97.9(4) . . ?
N36_6 Fe4 N29_6 79.0(5) . . ?
N36_3 Fe4 N36_5 91.8(5) . . ?
N29_3 Fe4 N36_5 172.1(5) . . ?
N36_6 Fe4 N36_5 89.5(5) . . ?
N29_6 Fe4 N36_5 89.7(4) . . ?
N36_3 Fe4 N29_5 90.7(4) . . ?
N29_3 Fe4 N29_5 100.4(5) . . ?
N36_6 Fe4 N29_5 169.5(5) . . ?
N29_6 Fe4 N29_5 98.9(4) . . ?
N36_5 Fe4 N29_5 80.2(5) . . ?
C2_1 N1_1 C6_1 115.6(11) . . ?
C2_1 N1_1 Fe1 128.6(10) . . ?
C6_1 N1_1 Fe1 115.8(9) . . ?
N1_1 C2_1 C3_1 122.0(13) . . ?
N1_1 C2_1 H2_1 119.0 . . ?
C3_1 C2_1 H2_1 119.0 . . ?
C4_1 C3_1 C2_1 121.1(13) . . ?
C4_1 C3_1 H3_1 119.5 . . ?
C2_1 C3_1 H3_1 119.5 . . ?
C3_1 C4_1 C5_1 119.5(14) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C4_1 C5_1 C6_1 118.0(14) . . ?
C4_1 C5_1 H5_1 121.0 . . ?
C6_1 C5_1 H5_1 121.0 . . ?
N1_1 C6_1 C5_1 123.8(13) . . ?
N1_1 C6_1 C7_1 109.9(12) . . ?
C5_1 C6_1 C7_1 125.9(14) . . ?
N8_1 C7_1 C6_1 118.8(13) . . ?
N8_1 C7_1 H7_1 120.6 . . ?
C6_1 C7_1 H7_1 120.6 . . ?
C7_1 N8_1 N9_1 112.8(10) . . ?
C7_1 N8_1 Fe1 114.6(9) . . ?
N9_1 N8_1 Fe1 132.3(8) . . ?
C10_1 N9_1 N8_1 117.7(11) . . ?
C10_1 N9_1 C22_1 126.2(12) . . ?
N8_1 N9_1 C22_1 114.9(11) . . ?
O25_1 C10_1 N9_1 120.0(13) . . ?
O25_1 C10_1 C11_1 125.4(15) . . ?
N9_1 C10_1 C11_1 114.5(14) . . ?
C12_1 C11_1 C23_1 119.4(12) . . ?
C12_1 C11_1 C10_1 118.6(15) . . ?
C23_1 C11_1 C10_1 122.0(13) . . ?
C11_1 C12_1 C13_1 120.0(13) . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C14_1 C13_1 C12_1 121.4(14) . . ?
C14_1 C13_1 H13_1 119.3 . . ?
C12_1 C13_1 H13_1 119.3 . . ?
C13_1 C14_1 C24_1 119.3(13) . . ?
C13_1 C14_1 C15_1 121.5(15) . . ?
C24_1 C14_1 C15_1 119.2(15) . . ?
O26_1 C15_1 N16_1 117.9(14) . . ?
O26_1 C15_1 C14_1 123.0(17) . . ?
N16_1 C15_1 C14_1 119.0(14) . . ?
C17_1 N16_1 C15_1 124.3(12) . . ?
C17_1 N16_1 N29_1 115.8(12) . . ?
C15_1 N16_1 N29_1 119.8(11) . . ?
O27_1 C17_1 N16_1 121.8(13) . . ?
O27_1 C17_1 C18_1 120.9(17) . . ?
N16_1 C17_1 C18_1 117.3(14) . . ?
C19_1 C18_1 C24_1 121.4(12) . . ?
C19_1 C18_1 C17_1 120.6(15) . . ?
C24_1 C18_1 C17_1 117.9(14) . . ?
C18_1 C19_1 C20_1 119.3(13) . . ?
C18_1 C19_1 H19_1 120.4 . . ?
C20_1 C19_1 H19_1 120.4 . . ?
C21_1 C20_1 C19_1 121.5(13) . . ?
C21_1 C20_1 H20_1 119.2 . . ?
C19_1 C20_1 H20_1 119.2 . . ?
C20_1 C21_1 C23_1 119.1(12) . . ?
C20_1 C21_1 C22_1 119.1(15) . . ?
C23_1 C21_1 C22_1 121.8(15) . . ?
O28_1 C22_1 N9_1 122.6(13) . . ?
O28_1 C22_1 C21_1 123.2(16) . . ?
N9_1 C22_1 C21_1 114.2(15) . . ?
C24_1 C23_1 C11_1 118.8(14) . . ?
C24_1 C23_1 C21_1 121.7(13) . . ?
C11_1 C23_1 C21_1 119.4(13) . . ?
C23_1 C24_1 C14_1 121.0(14) . . ?
C23_1 C24_1 C18_1 116.9(14) . . ?
C14_1 C24_1 C18_1 122.0(13) . . ?
C30_1 N29_1 N16_1 114.0(10) . . ?
C30_1 N29_1 Fe2 115.4(8) . . ?
N16_1 N29_1 Fe2 130.3(8) . . ?
N29_1 C30_1 C31_1 115.6(12) . . ?
N29_1 C30_1 H30_1 122.2 . . ?
C31_1 C30_1 H30_1 122.2 . . ?
N36_1 C31_1 C32_1 124.0(13) . . ?
N36_1 C31_1 C30_1 115.0(12) . . ?
C32_1 C31_1 C30_1 121.0(14) . . ?
C31_1 C32_1 C33_1 117.0(14) . . ?
C31_1 C32_1 H32_1 121.5 . . ?
C33_1 C32_1 H32_1 121.5 . . ?
C32_1 C33_1 C34_1 118.6(14) . . ?
C32_1 C33_1 H33_1 120.7 . . ?
C34_1 C33_1 H33_1 120.7 . . ?
C35_1 C34_1 C33_1 119.9(14) . . ?
C35_1 C34_1 H34_1 120.1 . . ?
C33_1 C34_1 H34_1 120.1 . . ?
N36_1 C35_1 C34_1 123.0(14) . . ?
N36_1 C35_1 H35_1 118.5 . . ?
C34_1 C35_1 H35_1 118.5 . . ?
C35_1 N36_1 C31_1 117.5(12) . . ?
C35_1 N36_1 Fe2 127.9(10) . . ?
C31_1 N36_1 Fe2 114.5(9) . . ?
C6_2 N1_2 C2_2 113.3(13) . . ?
C6_2 N1_2 Fe1 115.0(10) . . ?
C2_2 N1_2 Fe1 131.6(11) . . ?
N1_2 C2_2 C3_2 122.9(14) . . ?
N1_2 C2_2 H2_2 118.6 . . ?
C3_2 C2_2 H2_2 118.6 . . ?
C4_2 C3_2 C2_2 124.7(18) . . ?
C4_2 C3_2 H3_2 117.7 . . ?
C2_2 C3_2 H3_2 117.7 . . ?
C3_2 C4_2 C5_2 115.8(17) . . ?
C3_2 C4_2 H4_2 122.1 . . ?
C5_2 C4_2 H4_2 122.1 . . ?
C6_2 C5_2 C4_2 116.6(16) . . ?
C6_2 C5_2 H5_2 121.7 . . ?
C4_2 C5_2 H5_2 121.7 . . ?
N1_2 C6_2 C5_2 126.6(14) . . ?
N1_2 C6_2 C7_2 112.8(14) . . ?
C5_2 C6_2 C7_2 120.6(18) . . ?
N8_2 C7_2 C6_2 114.6(14) . . ?
N8_2 C7_2 H7_2 122.7 . . ?
C6_2 C7_2 H7_2 122.7 . . ?
C7_2 N8_2 N9_2 112.2(10) . . ?
C7_2 N8_2 Fe1 116.1(9) . . ?
N9_2 N8_2 Fe1 131.4(9) . . ?
C10_2 N9_2 C22_2 128.2(11) . . ?
C10_2 N9_2 N8_2 115.7(10) . . ?
C22_2 N9_2 N8_2 116.1(10) . . ?
O25_2 C10_2 N9_2 123.3(12) . . ?
O25_2 C10_2 C11_2 125.0(13) . . ?
N9_2 C10_2 C11_2 111.7(12) . . ?
C12_2 C11_2 C23_2 120.7(12) . . ?
C12_2 C11_2 C10_2 118.0(13) . . ?
C23_2 C11_2 C10_2 121.3(13) . . ?
C11_2 C12_2 C13_2 119.3(12) . . ?
C11_2 C12_2 H12_2 120.4 . . ?
C13_2 C12_2 H12_2 120.4 . . ?
C14_2 C13_2 C12_2 120.7(12) . . ?
C14_2 C13_2 H13_2 119.6 . . ?
C12_2 C13_2 H13_2 119.6 . . ?
C13_2 C14_2 C24_2 120.8(12) . . ?
C13_2 C14_2 C15_2 118.7(12) . . ?
C24_2 C14_2 C15_2 120.3(12) . . ?
O26_2 C15_2 N16_2 121.3(13) . . ?
O26_2 C15_2 C14_2 123.8(13) . . ?
N16_2 C15_2 C14_2 114.8(12) . . ?
C17_2 N16_2 C15_2 126.6(11) . . ?
C17_2 N16_2 N29_2 115.4(10) . . ?
C15_2 N16_2 N29_2 115.4(10) . . ?
O27_2 C17_2 N16_2 121.1(13) . . ?
O27_2 C17_2 C18_2 125.5(13) . . ?
N16_2 C17_2 C18_2 113.4(12) . . ?
C19_2 C18_2 C24_2 121.3(13) . . ?
C19_2 C18_2 C17_2 117.6(12) . . ?
C24_2 C18_2 C17_2 121.0(12) . . ?
C18_2 C19_2 C20_2 117.9(13) . . ?
C18_2 C19_2 H19_2 121.0 . . ?
C20_2 C19_2 H19_2 121.0 . . ?
C21_2 C20_2 C19_2 123.0(12) . . ?
C21_2 C20_2 H20_2 118.5 . . ?
C19_2 C20_2 H20_2 118.5 . . ?
C20_2 C21_2 C23_2 118.8(12) . . ?
C20_2 C21_2 C22_2 120.2(12) . . ?
C23_2 C21_2 C22_2 120.7(12) . . ?
O28_2 C22_2 N9_2 119.2(12) . . ?
O28_2 C22_2 C21_2 125.8(12) . . ?
N9_2 C22_2 C21_2 115.0(12) . . ?
C21_2 C23_2 C24_2 119.5(12) . . ?
C21_2 C23_2 C11_2 121.1(12) . . ?
C24_2 C23_2 C11_2 119.4(12) . . ?
C14_2 C24_2 C18_2 121.8(12) . . ?
C14_2 C24_2 C23_2 118.8(11) . . ?
C18_2 C24_2 C23_2 119.3(12) . . ?
C30_2 N29_2 N16_2 111.4(11) . . ?
C30_2 N29_2 Fe3 115.4(9) . . ?
N16_2 N29_2 Fe3 133.1(8) . . ?
N29_2 C30_2 C31_2 114.9(14) . . ?
N29_2 C30_2 H30_2 122.6 . . ?
C31_2 C30_2 H30_2 122.6 . . ?
N36_2 C31_2 C32_2 122.2(13) . . ?
N36_2 C31_2 C30_2 116.0(13) . . ?
C32_2 C31_2 C30_2 121.8(16) . . ?
C33_2 C32_2 C31_2 119.0(14) . . ?
C33_2 C32_2 H32_2 120.5 . . ?
C31_2 C32_2 H32_2 120.5 . . ?
C34_2 C33_2 C32_2 118.1(15) . . ?
C34_2 C33_2 H33_2 121.0 . . ?
C32_2 C33_2 H33_2 121.0 . . ?
C33_2 C34_2 C35_2 122.2(14) . . ?
C33_2 C34_2 H34_2 118.9 . . ?
C35_2 C34_2 H34_2 118.9 . . ?
N36_2 C35_2 C34_2 121.3(14) . . ?
N36_2 C35_2 H35_2 119.4 . . ?
C34_2 C35_2 H35_2 119.4 . . ?
C31_2 N36_2 C35_2 117.1(12) . . ?
C31_2 N36_2 Fe3 112.6(9) . . ?
C35_2 N36_2 Fe3 130.2(11) . . ?
C2_3 N1_3 C6_3 114.4(13) . . ?
C2_3 N1_3 Fe1 128.5(12) . . ?
C6_3 N1_3 Fe1 116.9(11) . . ?
N1_3 C2_3 C3_3 123.7(15) . . ?
N1_3 C2_3 H2_3 118.2 . . ?
C3_3 C2_3 H2_3 118.2 . . ?
C4_3 C3_3 C2_3 118.8(16) . . ?
C4_3 C3_3 H3_3 120.6 . . ?
C2_3 C3_3 H3_3 120.6 . . ?
C3_3 C4_3 C5_3 117.7(17) . . ?
C3_3 C4_3 H4_3 121.1 . . ?
C5_3 C4_3 H4_3 121.1 . . ?
C6_3 C5_3 C4_3 120.6(17) . . ?
C6_3 C5_3 H5_3 119.7 . . ?
C4_3 C5_3 H5_3 119.7 . . ?
C5_3 C6_3 N1_3 124.6(17) . . ?
C5_3 C6_3 C7_3 124.0(18) . . ?
N1_3 C6_3 C7_3 111.4(14) . . ?
N8_3 C7_3 C6_3 116.4(14) . . ?
N8_3 C7_3 H7_3 121.8 . . ?
C6_3 C7_3 H7_3 121.8 . . ?
C7_3 N8_3 N9_3 114.2(12) . . ?
C7_3 N8_3 Fe1 115.9(10) . . ?
N9_3 N8_3 Fe1 129.2(8) . . ?
C22_3 N9_3 N8_3 118.8(11) . . ?
C22_3 N9_3 C10_3 125.8(13) . . ?
N8_3 N9_3 C10_3 115.2(10) . . ?
O25_3 C10_3 N9_3 119.7(14) . . ?
O25_3 C10_3 C11_3 124.3(13) . . ?
N9_3 C10_3 C11_3 115.9(12) . . ?
C12_3 C11_3 C23_3 122.7(14) . . ?
C12_3 C11_3 C10_3 119.7(13) . . ?
C23_3 C11_3 C10_3 117.6(14) . . ?
C11_3 C12_3 C13_3 120.2(12) . . ?
C11_3 C12_3 H12_3 119.9 . . ?
C13_3 C12_3 H12_3 119.9 . . ?
C14_3 C13_3 C12_3 119.9(13) . . ?
C14_3 C13_3 H13_3 120.0 . . ?
C12_3 C13_3 H13_3 120.0 . . ?
C13_3 C14_3 C24_3 121.8(14) . . ?
C13_3 C14_3 C15_3 119.2(14) . . ?
C24_3 C14_3 C15_3 119.0(13) . . ?
O26_3 C15_3 N16_3 118.5(15) . . ?
O26_3 C15_3 C14_3 124.6(12) . . ?
N16_3 C15_3 C14_3 116.7(14) . . ?
C17_3 N16_3 C15_3 124.7(13) . . ?
C17_3 N16_3 N29_3 116.0(10) . . ?
C15_3 N16_3 N29_3 119.3(12) . . ?
O27_3 C17_3 N16_3 119.5(13) . . ?
O27_3 C17_3 C18_3 122.3(14) . . ?
N16_3 C17_3 C18_3 118.2(13) . . ?
C19_3 C18_3 C24_3 120.9(13) . . ?
C19_3 C18_3 C17_3 120.8(12) . . ?
C24_3 C18_3 C17_3 118.3(13) . . ?
C20_3 C19_3 C18_3 119.9(12) . . ?
C20_3 C19_3 H19_3 120.1 . . ?
C18_3 C19_3 H19_3 120.1 . . ?
C19_3 C20_3 C21_3 122.4(13) . . ?
C19_3 C20_3 H20_3 118.8 . . ?
C21_3 C20_3 H20_3 118.8 . . ?
C20_3 C21_3 C23_3 118.2(13) . . ?
C20_3 C21_3 C22_3 121.6(13) . . ?
C23_3 C21_3 C22_3 120.1(13) . . ?
O28_3 C22_3 N9_3 119.0(15) . . ?
O28_3 C22_3 C21_3 123.8(12) . . ?
N9_3 C22_3 C21_3 117.2(13) . . ?
C24_3 C23_3 C11_3 116.3(14) . . ?
C24_3 C23_3 C21_3 120.6(12) . . ?
C11_3 C23_3 C21_3 123.0(14) . . ?
C23_3 C24_3 C18_3 117.9(12) . . ?
C23_3 C24_3 C14_3 119.1(12) . . ?
C18_3 C24_3 C14_3 123.0(14) . . ?
C30_3 N29_3 N16_3 114.2(11) . . ?
C30_3 N29_3 Fe4 114.6(10) . . ?
N16_3 N29_3 Fe4 130.5(8) . . ?
N29_3 C30_3 C31_3 116.5(13) . . ?
N29_3 C30_3 H30_3 121.8 . . ?
C31_3 C30_3 H30_3 121.8 . . ?
C32_3 C31_3 N36_3 120.7(14) . . ?
C32_3 C31_3 C30_3 124.9(15) . . ?
N36_3 C31_3 C30_3 114.4(12) . . ?
C33_3 C32_3 C31_3 120.5(15) . . ?
C33_3 C32_3 H32_3 119.8 . . ?
C31_3 C32_3 H32_3 119.8 . . ?
C34_3 C33_3 C32_3 118.1(14) . . ?
C34_3 C33_3 H33_3 121.0 . . ?
C32_3 C33_3 H33_3 121.0 . . ?
C35_3 C34_3 C33_3 121.1(15) . . ?
C35_3 C34_3 H34_3 119.5 . . ?
C33_3 C34_3 H34_3 119.5 . . ?
C34_3 C35_3 N36_3 122.1(14) . . ?
C34_3 C35_3 H35_3 118.9 . . ?
N36_3 C35_3 H35_3 118.9 . . ?
C35_3 N36_3 C31_3 117.3(12) . . ?
C35_3 N36_3 Fe4 129.7(10) . . ?
C31_3 N36_3 Fe4 112.9(10) . . ?
C2_4 N1_4 C6_4 116.9(14) . . ?
C2_4 N1_4 Fe2 130.3(12) . . ?
C6_4 N1_4 Fe2 112.6(11) . . ?
N1_4 C2_4 C3_4 125.8(14) . . ?
N1_4 C2_4 H2_4 117.1 . . ?
C3_4 C2_4 H2_4 117.1 . . ?
C4_4 C3_4 C2_4 115.7(14) . . ?
C4_4 C3_4 H3_4 122.2 . . ?
C2_4 C3_4 H3_4 122.2 . . ?
C5_4 C4_4 C3_4 119.1(15) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C6_4 121.6(16) . . ?
C4_4 C5_4 H5_4 119.2 . . ?
C6_4 C5_4 H5_4 119.2 . . ?
N1_4 C6_4 C5_4 120.6(15) . . ?
N1_4 C6_4 C7_4 117.3(16) . . ?
C5_4 C6_4 C7_4 122.0(19) . . ?
N8_4 C7_4 C6_4 111.1(16) . . ?
N8_4 C7_4 H7_4 124.4 . . ?
C6_4 C7_4 H7_4 124.4 . . ?
C7_4 N8_4 N9_4 110.7(13) . . ?
C7_4 N8_4 Fe2 118.9(11) . . ?
N9_4 N8_4 Fe2 129.2(11) . . ?
C22_4 N9_4 C10_4 125.8(13) . . ?
C22_4 N9_4 N8_4 117.1(11) . . ?
C10_4 N9_4 N8_4 117.2(11) . . ?
O25_4 C10_4 N9_4 117.4(13) . . ?
O25_4 C10_4 C11_4 127.3(14) . . ?
N9_4 C10_4 C11_4 115.3(13) . . ?
C12_4 C11_4 C23_4 120.0(13) . . ?
C12_4 C11_4 C10_4 117.6(14) . . ?
C23_4 C11_4 C10_4 122.4(13) . . ?
C11_4 C12_4 C13_4 120.5(12) . . ?
C11_4 C12_4 H12_4 119.8 . . ?
C13_4 C12_4 H12_4 119.8 . . ?
C14_4 C13_4 C12_4 118.9(12) . . ?
C14_4 C13_4 H13_4 120.6 . . ?
C12_4 C13_4 H13_4 120.6 . . ?
C13_4 C14_4 C24_4 121.4(12) . . ?
C13_4 C14_4 C15_4 119.5(13) . . ?
C24_4 C14_4 C15_4 119.0(13) . . ?
O26_4 C15_4 N16_4 122.2(12) . . ?
O26_4 C15_4 C14_4 122.4(14) . . ?
N16_4 C15_4 C14_4 115.4(13) . . ?
C17_4 N16_4 C15_4 127.1(12) . . ?
C17_4 N16_4 N29_4 115.5(10) . . ?
C15_4 N16_4 N29_4 117.2(10) . . ?
O27_4 C17_4 N16_4 120.0(12) . . ?
O27_4 C17_4 C18_4 124.3(13) . . ?
N16_4 C17_4 C18_4 115.7(13) . . ?
C19_4 C18_4 C24_4 120.2(12) . . ?
C19_4 C18_4 C17_4 119.7(13) . . ?
C24_4 C18_4 C17_4 120.1(12) . . ?
C18_4 C19_4 C20_4 121.9(12) . . ?
C18_4 C19_4 H19_4 119.1 . . ?
C20_4 C19_4 H19_4 119.1 . . ?
C21_4 C20_4 C19_4 118.4(12) . . ?
C21_4 C20_4 H20_4 120.8 . . ?
C19_4 C20_4 H20_4 120.8 . . ?
C20_4 C21_4 C23_4 121.4(12) . . ?
C20_4 C21_4 C22_4 118.9(13) . . ?
C23_4 C21_4 C22_4 119.5(13) . . ?
O28_4 C22_4 N9_4 120.3(14) . . ?
O28_4 C22_4 C21_4 123.1(14) . . ?
N9_4 C22_4 C21_4 116.6(14) . . ?
C24_4 C23_4 C11_4 120.9(13) . . ?
C24_4 C23_4 C21_4 118.9(12) . . ?
C11_4 C23_4 C21_4 120.1(13) . . ?
C23_4 C24_4 C18_4 119.2(12) . . ?
C23_4 C24_4 C14_4 118.1(13) . . ?
C18_4 C24_4 C14_4 122.7(12) . . ?
C30_4 N29_4 N16_4 113.0(10) . . ?
C30_4 N29_4 Fe3 115.5(8) . . ?
N16_4 N29_4 Fe3 130.3(8) . . ?
N29_4 C30_4 C31_4 114.2(12) . . ?
N29_4 C30_4 H30_4 122.9 . . ?
C31_4 C30_4 H30_4 122.9 . . ?
N36_4 C31_4 C32_4 124.2(13) . . ?
N36_4 C31_4 C30_4 113.5(13) . . ?
C32_4 C31_4 C30_4 122.2(15) . . ?
C33_4 C32_4 C31_4 117.1(13) . . ?
C33_4 C32_4 H32_4 121.4 . . ?
C31_4 C32_4 H32_4 121.4 . . ?
C34_4 C33_4 C32_4 120.0(14) . . ?
C34_4 C33_4 H33_4 120.0 . . ?
C32_4 C33_4 H33_4 120.0 . . ?
C33_4 C34_4 C35_4 119.9(14) . . ?
C33_4 C34_4 H34_4 120.1 . . ?
C35_4 C34_4 H34_4 120.1 . . ?
N36_4 C35_4 C34_4 123.3(13) . . ?
N36_4 C35_4 O1B_18 126.4(17) . . ?
C34_4 C35_4 O1B_18 91.7(18) . . ?
N36_4 C35_4 H35_4 118.3 . . ?
C34_4 C35_4 H35_4 118.3 . . ?
O1B_18 C35_4 H35_4 49.0 . . ?
C35_4 N36_4 C31_4 115.0(12) . . ?
C35_4 N36_4 Fe3 129.4(10) . . ?
C31_4 N36_4 Fe3 115.5(9) . . ?
C2_5 N1_5 C6_5 115.1(13) . . ?
C2_5 N1_5 Fe2 129.7(12) . . ?
C6_5 N1_5 Fe2 115.1(11) . . ?
N1_5 C2_5 C3_5 121.0(15) . . ?
N1_5 C2_5 H2_5 119.5 . . ?
C3_5 C2_5 H2_5 119.5 . . ?
C4_5 C3_5 C2_5 122.7(16) . . ?
C4_5 C3_5 H3_5 118.6 . . ?
C2_5 C3_5 H3_5 118.6 . . ?
C5_5 C4_5 C3_5 116.0(16) . . ?
C5_5 C4_5 H4_5 122.0 . . ?
C3_5 C4_5 H4_5 122.0 . . ?
C4_5 C5_5 C6_5 122.1(18) . . ?
C4_5 C5_5 H5_5 119.0 . . ?
C6_5 C5_5 H5_5 119.0 . . ?
C5_5 C6_5 N1_5 123.0(16) . . ?
C5_5 C6_5 C7_5 125.4(19) . . ?
N1_5 C6_5 C7_5 111.4(16) . . ?
N8_5 C7_5 C6_5 117.5(15) . . ?
N8_5 C7_5 H7_5 121.2 . . ?
C6_5 C7_5 H7_5 121.2 . . ?
C7_5 N8_5 N9_5 112.9(12) . . ?
C7_5 N8_5 Fe2 115.6(11) . . ?
N9_5 N8_5 Fe2 131.2(9) . . ?
C22_5 N9_5 N8_5 114.4(11) . . ?
C22_5 N9_5 C10_5 126.9(13) . . ?
N8_5 N9_5 C10_5 117.7(11) . . ?
O25_5 C10_5 N9_5 120.4(13) . . ?
O25_5 C10_5 C11_5 125.3(13) . . ?
N9_5 C10_5 C11_5 114.3(12) . . ?
C12_5 C11_5 C23_5 117.9(13) . . ?
C12_5 C11_5 C10_5 120.2(13) . . ?
C23_5 C11_5 C10_5 121.9(13) . . ?
C11_5 C12_5 C13_5 121.7(13) . . ?
C11_5 C12_5 H12_5 119.1 . . ?
C13_5 C12_5 H12_5 119.1 . . ?
C14_5 C13_5 C12_5 119.7(13) . . ?
C14_5 C13_5 H13_5 120.2 . . ?
C12_5 C13_5 H13_5 120.2 . . ?
C13_5 C14_5 C24_5 120.9(14) . . ?
C13_5 C14_5 C15_5 119.3(13) . . ?
C24_5 C14_5 C15_5 119.6(12) . . ?
O26_5 C15_5 N16_5 120.0(15) . . ?
O26_5 C15_5 C14_5 123.5(12) . . ?
N16_5 C15_5 C14_5 116.5(13) . . ?
C15_5 N16_5 N29_5 118.0(11) . . ?
C15_5 N16_5 C17_5 123.6(13) . . ?
N29_5 N16_5 C17_5 117.9(11) . . ?
O27_5 C17_5 N16_5 117.4(13) . . ?
O27_5 C17_5 C18_5 124.9(12) . . ?
N16_5 C17_5 C18_5 117.6(12) . . ?
C19_5 C18_5 C24_5 124.4(12) . . ?
C19_5 C18_5 C17_5 117.6(12) . . ?
C24_5 C18_5 C17_5 118.0(12) . . ?
C18_5 C19_5 C20_5 118.8(12) . . ?
C18_5 C19_5 H19_5 120.6 . . ?
C20_5 C19_5 H19_5 120.6 . . ?
C21_5 C20_5 C19_5 119.8(12) . . ?
C21_5 C20_5 H20_5 120.1 . . ?
C19_5 C20_5 H20_5 120.1 . . ?
C20_5 C21_5 C23_5 120.1(13) . . ?
C20_5 C21_5 C22_5 119.2(13) . . ?
C23_5 C21_5 C22_5 120.4(13) . . ?
O28_5 C22_5 N9_5 123.0(13) . . ?
O28_5 C22_5 C21_5 122.0(13) . . ?
N9_5 C22_5 C21_5 115.0(14) . . ?
C11_5 C23_5 C24_5 121.5(11) . . ?
C11_5 C23_5 C21_5 120.1(13) . . ?
C24_5 C23_5 C21_5 118.4(12) . . ?
C18_5 C24_5 C14_5 123.4(13) . . ?
C18_5 C24_5 C23_5 118.4(12) . . ?
C14_5 C24_5 C23_5 118.2(12) . . ?
C30_5 N29_5 N16_5 112.8(12) . . ?
C30_5 N29_5 Fe4 112.4(10) . . ?
N16_5 N29_5 Fe4 134.7(9) . . ?
N29_5 C30_5 C31_5 120.4(13) . . ?
N29_5 C30_5 H30_5 119.8 . . ?
C31_5 C30_5 H30_5 119.8 . . ?
N36_5 C31_5 C32_5 125.4(16) . . ?
N36_5 C31_5 C30_5 111.1(13) . . ?
C32_5 C31_5 C30_5 123.5(15) . . ?
C33_5 C32_5 C31_5 118.6(15) . . ?
C33_5 C32_5 H32_5 120.7 . . ?
C31_5 C32_5 H32_5 120.7 . . ?
C32_5 C33_5 C34_5 119.3(15) . . ?
C32_5 C33_5 H33_5 120.4 . . ?
C34_5 C33_5 H33_5 120.4 . . ?
C33_5 C34_5 C35_5 118.5(16) . . ?
C33_5 C34_5 H34_5 120.8 . . ?
C35_5 C34_5 H34_5 120.8 . . ?
N36_5 C35_5 C34_5 123.5(14) . . ?
N36_5 C35_5 H35_5 118.3 . . ?
C34_5 C35_5 H35_5 118.3 . . ?
C35_5 N36_5 C31_5 114.8(13) . . ?
C35_5 N36_5 Fe4 129.3(10) . . ?
C31_5 N36_5 Fe4 115.9(11) . . ?
C2_6 N1_6 C6_6 116.9(11) . . ?
C2_6 N1_6 Fe3 129.7(10) . . ?
C6_6 N1_6 Fe3 113.4(8) . . ?
C3_6 C2_6 N1_6 121.8(14) . . ?
C3_6 C2_6 H2_6 119.1 . . ?
N1_6 C2_6 H2_6 119.1 . . ?
C2_6 C3_6 C4_6 121.5(15) . . ?
C2_6 C3_6 H3_6 119.3 . . ?
C4_6 C3_6 H3_6 119.3 . . ?
C5_6 C4_6 C3_6 118.7(14) . . ?
C5_6 C4_6 H4_6 120.7 . . ?
C3_6 C4_6 H4_6 120.7 . . ?
C6_6 C5_6 C4_6 119.3(14) . . ?
C6_6 C5_6 H5_6 120.4 . . ?
C4_6 C5_6 H5_6 120.4 . . ?
C5_6 C6_6 N1_6 121.9(12) . . ?
C5_6 C6_6 C7_6 126.1(14) . . ?
N1_6 C6_6 C7_6 112.0(12) . . ?
N8_6 C7_6 C6_6 120.7(12) . . ?
N8_6 C7_6 H7_6 119.6 . . ?
C6_6 C7_6 H7_6 119.6 . . ?
C7_6 N8_6 N9_6 112.7(10) . . ?
C7_6 N8_6 Fe3 112.9(8) . . ?
N9_6 N8_6 Fe3 134.3(8) . . ?
C10_6 N9_6 C22_6 127.9(11) . . ?
C10_6 N9_6 N8_6 115.3(10) . . ?
C22_6 N9_6 N8_6 116.5(11) . . ?
O25_6 C10_6 N9_6 121.2(12) . . ?
O25_6 C10_6 C11_6 125.3(13) . . ?
N9_6 C10_6 C11_6 113.4(12) . . ?
C12_6 C11_6 C23_6 119.2(12) . . ?
C12_6 C11_6 C10_6 119.4(12) . . ?
C23_6 C11_6 C10_6 121.2(13) . . ?
C11_6 C12_6 C13_6 123.3(12) . . ?
C11_6 C12_6 H12_6 118.4 . . ?
C13_6 C12_6 H12_6 118.4 . . ?
C14_6 C13_6 C12_6 117.9(12) . . ?
C14_6 C13_6 H13_6 121.1 . . ?
C12_6 C13_6 H13_6 121.1 . . ?
C13_6 C14_6 C24_6 120.7(11) . . ?
C13_6 C14_6 C15_6 116.9(13) . . ?
C24_6 C14_6 C15_6 122.3(12) . . ?
O26_6 C15_6 N16_6 117.6(12) . . ?
O26_6 C15_6 C14_6 128.3(12) . . ?
N16_6 C15_6 C14_6 113.9(13) . . ?
C17_6 N16_6 N29_6 114.5(10) . . ?
C17_6 N16_6 C15_6 125.8(11) . . ?
N29_6 N16_6 C15_6 117.8(11) . . ?
O27_6 C17_6 N16_6 121.4(11) . . ?
O27_6 C17_6 C18_6 122.4(13) . . ?
N16_6 C17_6 C18_6 116.2(12) . . ?
C19_6 C18_6 C24_6 120.6(12) . . ?
C19_6 C18_6 C17_6 119.9(12) . . ?
C24_6 C18_6 C17_6 119.4(13) . . ?
C18_6 C19_6 C20_6 120.9(11) . . ?
C18_6 C19_6 H19_6 119.5 . . ?
C20_6 C19_6 H19_6 119.5 . . ?
C21_6 C20_6 C19_6 119.9(12) . . ?
C21_6 C20_6 H20_6 120.1 . . ?
C19_6 C20_6 H20_6 120.1 . . ?
C23_6 C21_6 C20_6 120.0(11) . . ?
C23_6 C21_6 C22_6 121.3(12) . . ?
C20_6 C21_6 C22_6 118.6(12) . . ?
O28_6 C22_6 N9_6 119.0(12) . . ?
O28_6 C22_6 C21_6 126.2(12) . . ?
N9_6 C22_6 C21_6 114.8(13) . . ?
C21_6 C23_6 C11_6 121.2(12) . . ?
C21_6 C23_6 C24_6 121.4(12) . . ?
C11_6 C23_6 C24_6 117.3(12) . . ?
C14_6 C24_6 C23_6 121.5(11) . . ?
C14_6 C24_6 C18_6 121.2(12) . . ?
C23_6 C24_6 C18_6 117.2(12) . . ?
C30_6 N29_6 N16_6 112.6(10) . . ?
C30_6 N29_6 Fe4 115.5(8) . . ?
N16_6 N29_6 Fe4 131.9(8) . . ?
N29_6 C30_6 C31_6 114.7(12) . . ?
N29_6 C30_6 H30_6 122.6 . . ?
C31_6 C30_6 H30_6 122.6 . . ?
N36_6 C31_6 C32_6 123.3(13) . . ?
N36_6 C31_6 C30_6 116.0(13) . . ?
C32_6 C31_6 C30_6 120.7(14) . . ?
C33_6 C32_6 C31_6 121.1(14) . . ?
C33_6 C32_6 H32_6 119.5 . . ?
C31_6 C32_6 H32_6 119.5 . . ?
C32_6 C33_6 C34_6 115.0(15) . . ?
C32_6 C33_6 H33_6 122.5 . . ?
C34_6 C33_6 H33_6 122.5 . . ?
C33_6 C34_6 C35_6 120.0(13) . . ?
C33_6 C34_6 H34_6 120.0 . . ?
C35_6 C34_6 H34_6 120.0 . . ?
N36_6 C35_6 C34_6 121.6(12) . . ?
N36_6 C35_6 H35_6 119.2 . . ?
C34_6 C35_6 H35_6 119.2 . . ?
C31_6 N36_6 C35_6 118.8(12) . . ?
C31_6 N36_6 Fe4 113.2(9) . . ?
C35_6 N36_6 Fe4 127.2(9) . . ?
O3_11 Cl1_11 O4_11 108.9(6) . . ?
O3_11 Cl1_11 O5_11 109.1(6) . . ?
O4_11 Cl1_11 O5_11 112.1(6) . . ?
O3_11 Cl1_11 O2_11 106.6(6) . . ?
O4_11 Cl1_11 O2_11 108.1(6) . . ?
O5_11 Cl1_11 O2_11 111.8(5) . . ?
O2_12 Cl1_12 O4_12 115.3(8) . . ?
O2_12 Cl1_12 O3_12 104.3(9) . . ?
O4_12 Cl1_12 O3_12 108.8(9) . . ?
O2_12 Cl1_12 O5_12 115.1(8) . . ?
O4_12 Cl1_12 O5_12 109.9(8) . . ?
O3_12 Cl1_12 O5_12 102.2(9) . . ?
O4_13 Cl1_13 O2_13 122.9(11) . . ?
O4_13 Cl1_13 O3_13 106.7(11) . . ?
O2_13 Cl1_13 O3_13 110.1(10) . . ?
O4_13 Cl1_13 O5_13 105.6(11) . . ?
O2_13 Cl1_13 O5_13 109.4(11) . . ?
O3_13 Cl1_13 O5_13 99.6(12) . . ?
O5_14 Cl1_14 O3_14 109.0(7) . . ?
O5_14 Cl1_14 O2_14 109.5(7) . . ?
O3_14 Cl1_14 O2_14 110.2(7) . . ?
O5_14 Cl1_14 O4_14 109.5(6) . . ?
O3_14 Cl1_14 O4_14 110.3(6) . . ?
O2_14 Cl1_14 O4_14 108.3(6) . . ?
O3_15 Cl1_15 O2_15 109.0(8) . . ?
O3_15 Cl1_15 O4_15 105.5(7) . . ?
O2_15 Cl1_15 O4_15 112.3(8) . . ?
O3_15 Cl1_15 O5_15 110.9(7) . . ?
O2_15 Cl1_15 O5_15 109.0(8) . . ?
O4_15 Cl1_15 O5_15 110.1(8) . . ?
O2_16 Cl1_16 O3_16 105.1(9) . . ?
O2_16 Cl1_16 O5_16 121.1(10) . . ?
O3_16 Cl1_16 O5_16 106.9(9) . . ?
O2_16 Cl1_16 O4_16 106.3(9) . . ?
O3_16 Cl1_16 O4_16 108.5(9) . . ?
O5_16 Cl1_16 O4_16 108.5(9) . . ?
O3_17 Cl1_17 O4_17 110.7(10) . . ?
O3_17 Cl1_17 O5_17 109.1(10) . . ?
O4_17 Cl1_17 O5_17 112.4(10) . . ?
O3_17 Cl1_17 O2_17 105.9(10) . . ?
O4_17 Cl1_17 O2_17 108.0(10) . . ?
O5_17 Cl1_17 O2_17 110.5(9) . . ?
O4B_17 Cl1B_17 O2B_17 108.3(11) . . ?
O4B_17 Cl1B_17 O5B_17 112.7(12) . . ?
O2B_17 Cl1B_17 O5B_17 116.9(12) . . ?
O4B_17 Cl1B_17 O3B_17 108.9(11) . . ?
O2B_17 Cl1B_17 O3B_17 102.3(11) . . ?
O5B_17 Cl1B_17 O3B_17 106.9(11) . . ?
O3_18 Cl_18 O5_18 107.7(12) . . ?
O3_18 Cl_18 O4_18 109.7(11) . . ?
O5_18 Cl_18 O4_18 116.2(12) . . ?
O3_18 Cl_18 O2_18 101.0(11) . . ?
O5_18 Cl_18 O2_18 113.4(12) . . ?
O4_18 Cl_18 O2_18 107.6(11) . . ?
O3B_18 Cl1B_18 O1B_18 108.6(12) . . ?
O3B_18 Cl1B_18 O2B_18 110.0(12) . . ?
O1B_18 Cl1B_18 O2B_18 103.6(11) . . ?
O3B_18 Cl1B_18 O4B_18 112.5(12) . . ?
O1B_18 Cl1B_18 O4B_18 113.6(12) . . ?
O2B_18 Cl1B_18 O4B_18 108.1(12) . . ?
Cl1B_18 O1B_18 C35_4 158(3) . . ?
N1_21 C2_21 C3_21 175(2) . . ?
C2_21 C3_21 H3A_21 109.5 . . ?
C2_21 C3_21 H3B_21 109.5 . . ?
H3A_21 C3_21 H3B_21 109.5 . . ?
C2_21 C3_21 H3C_21 109.5 . . ?
H3A_21 C3_21 H3C_21 109.5 . . ?
H3B_21 C3_21 H3C_21 109.5 . . ?
N1_22 C2_22 C3_22 173(2) . . ?
C2_22 C3_22 H3A_22 109.5 . . ?
C2_22 C3_22 H3B_22 109.5 . . ?
H3A_22 C3_22 H3B_22 109.5 . . ?
C2_22 C3_22 H3C_22 109.5 . . ?
H3A_22 C3_22 H3C_22 109.5 . . ?
H3B_22 C3_22 H3C_22 109.5 . . ?
N1_23 C2_23 C3_23 169.3 . . ?
C2_23 C3_23 H3A_23 109.5 . . ?
C2_23 C3_23 H3B_23 109.5 . . ?
H3A_23 C3_23 H3B_23 109.5 . . ?
C2_23 C3_23 H3C_23 109.5 . . ?
H3A_23 C3_23 H3C_23 109.5 . . ?
H3B_23 C3_23 H3C_23 109.5 . . ?

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_1 N1_1 C2_1 C3_1 -2.0(18) . . . . ?
Fe1 N1_1 C2_1 C3_1 176.9(9) . . . . ?
N1_1 C2_1 C3_1 C4_1 0(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 3(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -3(2) . . . . ?
C2_1 N1_1 C6_1 C5_1 1.7(19) . . . . ?
Fe1 N1_1 C6_1 C5_1 -177.3(11) . . . . ?
C2_1 N1_1 C6_1 C7_1 175.6(11) . . . . ?
Fe1 N1_1 C6_1 C7_1 -3.4(14) . . . . ?
C4_1 C5_1 C6_1 N1_1 1(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -172.2(14) . . . . ?
N1_1 C6_1 C7_1 N8_1 -1.3(17) . . . . ?
C5_1 C6_1 C7_1 N8_1 172.4(14) . . . . ?
C6_1 C7_1 N8_1 N9_1 -169.7(11) . . . . ?
C6_1 C7_1 N8_1 Fe1 5.2(16) . . . . ?
C7_1 N8_1 N9_1 C10_1 -109.7(12) . . . . ?
Fe1 N8_1 N9_1 C10_1 76.6(13) . . . . ?
C7_1 N8_1 N9_1 C22_1 58.5(14) . . . . ?
Fe1 N8_1 N9_1 C22_1 -115.2(11) . . . . ?
N8_1 N9_1 C10_1 O25_1 2.2(16) . . . . ?
C22_1 N9_1 C10_1 O25_1 -164.6(11) . . . . ?
N8_1 N9_1 C10_1 C11_1 -178.4(9) . . . . ?
C22_1 N9_1 C10_1 C11_1 14.8(16) . . . . ?
O25_1 C10_1 C11_1 C12_1 -4.2(18) . . . . ?
N9_1 C10_1 C11_1 C12_1 176.4(10) . . . . ?
O25_1 C10_1 C11_1 C23_1 174.7(12) . . . . ?
N9_1 C10_1 C11_1 C23_1 -4.7(16) . . . . ?
C23_1 C11_1 C12_1 C13_1 1.7(18) . . . . ?
C10_1 C11_1 C12_1 C13_1 -179.4(11) . . . . ?
C11_1 C12_1 C13_1 C14_1 -2.5(19) . . . . ?
C12_1 C13_1 C14_1 C24_1 3.0(19) . . . . ?
C12_1 C13_1 C14_1 C15_1 -175.7(12) . . . . ?
C13_1 C14_1 C15_1 O26_1 5(2) . . . . ?
C24_1 C14_1 C15_1 O26_1 -173.5(12) . . . . ?
C13_1 C14_1 C15_1 N16_1 -176.8(12) . . . . ?
C24_1 C14_1 C15_1 N16_1 4.5(18) . . . . ?
O26_1 C15_1 N16_1 C17_1 174.2(11) . . . . ?
C14_1 C15_1 N16_1 C17_1 -3.9(18) . . . . ?
O26_1 C15_1 N16_1 N29_1 -1.6(17) . . . . ?
C14_1 C15_1 N16_1 N29_1 -179.6(10) . . . . ?
C15_1 N16_1 C17_1 O27_1 -179.8(12) . . . . ?
N29_1 N16_1 C17_1 O27_1 -3.9(17) . . . . ?
C15_1 N16_1 C17_1 C18_1 0.1(17) . . . . ?
N29_1 N16_1 C17_1 C18_1 176.0(10) . . . . ?
O27_1 C17_1 C18_1 C19_1 5.0(19) . . . . ?
N16_1 C17_1 C18_1 C19_1 -174.8(11) . . . . ?
O27_1 C17_1 C18_1 C24_1 -177.0(11) . . . . ?
N16_1 C17_1 C18_1 C24_1 3.2(16) . . . . ?
C24_1 C18_1 C19_1 C20_1 1.3(18) . . . . ?
C17_1 C18_1 C19_1 C20_1 179.2(11) . . . . ?
C18_1 C19_1 C20_1 C21_1 0.2(19) . . . . ?
C19_1 C20_1 C21_1 C23_1 -1.0(19) . . . . ?
C19_1 C20_1 C21_1 C22_1 -179.0(11) . . . . ?
C10_1 N9_1 C22_1 O28_1 164.7(12) . . . . ?
N8_1 N9_1 C22_1 O28_1 -2.4(17) . . . . ?
C10_1 N9_1 C22_1 C21_1 -16.6(16) . . . . ?
N8_1 N9_1 C22_1 C21_1 176.3(10) . . . . ?
C20_1 C21_1 C22_1 O28_1 5.1(19) . . . . ?
C23_1 C21_1 C22_1 O28_1 -172.9(12) . . . . ?
C20_1 C21_1 C22_1 N9_1 -173.6(11) . . . . ?
C23_1 C21_1 C22_1 N9_1 8.4(17) . . . . ?
C12_1 C11_1 C23_1 C24_1 -1.6(17) . . . . ?
C10_1 C11_1 C23_1 C24_1 179.6(11) . . . . ?
C12_1 C11_1 C23_1 C21_1 176.9(11) . . . . ?
C10_1 C11_1 C23_1 C21_1 -2.0(18) . . . . ?
C20_1 C21_1 C23_1 C24_1 0.4(19) . . . . ?
C22_1 C21_1 C23_1 C24_1 178.4(11) . . . . ?
C20_1 C21_1 C23_1 C11_1 -178.0(11) . . . . ?
C22_1 C21_1 C23_1 C11_1 0.0(18) . . . . ?
C11_1 C23_1 C24_1 C14_1 2.1(18) . . . . ?
C21_1 C23_1 C24_1 C14_1 -176.3(11) . . . . ?
C11_1 C23_1 C24_1 C18_1 179.4(10) . . . . ?
C21_1 C23_1 C24_1 C18_1 1.0(17) . . . . ?
C13_1 C14_1 C24_1 C23_1 -2.8(18) . . . . ?
C15_1 C14_1 C24_1 C23_1 175.9(12) . . . . ?
C13_1 C14_1 C24_1 C18_1 -180.0(11) . . . . ?
C15_1 C14_1 C24_1 C18_1 -1.2(18) . . . . ?
C19_1 C18_1 C24_1 C23_1 -1.8(17) . . . . ?
C17_1 C18_1 C24_1 C23_1 -179.8(11) . . . . ?
C19_1 C18_1 C24_1 C14_1 175.4(11) . . . . ?
C17_1 C18_1 C24_1 C14_1 -2.5(17) . . . . ?
C17_1 N16_1 N29_1 C30_1 -78.4(14) . . . . ?
C15_1 N16_1 N29_1 C30_1 97.7(13) . . . . ?
C17_1 N16_1 N29_1 Fe2 109.1(11) . . . . ?
C15_1 N16_1 N29_1 Fe2 -74.8(14) . . . . ?
N16_1 N29_1 C30_1 C31_1 -178.7(11) . . . . ?
Fe2 N29_1 C30_1 C31_1 -5.0(15) . . . . ?
N29_1 C30_1 C31_1 N36_1 4.6(18) . . . . ?
N29_1 C30_1 C31_1 C32_1 -178.1(12) . . . . ?
N36_1 C31_1 C32_1 C33_1 -2(2) . . . . ?
C30_1 C31_1 C32_1 C33_1 -178.7(12) . . . . ?
C31_1 C32_1 C33_1 C34_1 1(2) . . . . ?
C32_1 C33_1 C34_1 C35_1 -1(2) . . . . ?
C33_1 C34_1 C35_1 N36_1 3(2) . . . . ?
C34_1 C35_1 N36_1 C31_1 -4(2) . . . . ?
C34_1 C35_1 N36_1 Fe2 178.9(11) . . . . ?
C32_1 C31_1 N36_1 C35_1 3(2) . . . . ?
C30_1 C31_1 N36_1 C35_1 -179.5(11) . . . . ?
C32_1 C31_1 N36_1 Fe2 -179.1(10) . . . . ?
C30_1 C31_1 N36_1 Fe2 -1.9(14) . . . . ?
C6_2 N1_2 C2_2 C3_2 1.1(18) . . . . ?
Fe1 N1_2 C2_2 C3_2 178.1(10) . . . . ?
N1_2 C2_2 C3_2 C4_2 -2(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 1(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 1(2) . . . . ?
C2_2 N1_2 C6_2 C5_2 0.4(18) . . . . ?
Fe1 N1_2 C6_2 C5_2 -177.1(10) . . . . ?
C2_2 N1_2 C6_2 C7_2 -180.0(10) . . . . ?
Fe1 N1_2 C6_2 C7_2 2.5(13) . . . . ?
C4_2 C5_2 C6_2 N1_2 -1(2) . . . . ?
C4_2 C5_2 C6_2 C7_2 179.1(12) . . . . ?
N1_2 C6_2 C7_2 N8_2 -3.3(16) . . . . ?
C5_2 C6_2 C7_2 N8_2 176.3(12) . . . . ?
C6_2 C7_2 N8_2 N9_2 177.4(9) . . . . ?
C6_2 C7_2 N8_2 Fe1 2.5(14) . . . . ?
C7_2 N8_2 N9_2 C10_2 79.9(13) . . . . ?
Fe1 N8_2 N9_2 C10_2 -106.3(11) . . . . ?
C7_2 N8_2 N9_2 C22_2 -98.0(13) . . . . ?
Fe1 N8_2 N9_2 C22_2 75.8(13) . . . . ?
C22_2 N9_2 C10_2 O25_2 175.0(13) . . . . ?
N8_2 N9_2 C10_2 O25_2 -2.6(19) . . . . ?
C22_2 N9_2 C10_2 C11_2 -3.7(18) . . . . ?
N8_2 N9_2 C10_2 C11_2 178.7(10) . . . . ?
O25_2 C10_2 C11_2 C12_2 -5(2) . . . . ?
N9_2 C10_2 C11_2 C12_2 173.3(12) . . . . ?
O25_2 C10_2 C11_2 C23_2 175.2(13) . . . . ?
N9_2 C10_2 C11_2 C23_2 -6.1(17) . . . . ?
C23_2 C11_2 C12_2 C13_2 0(2) . . . . ?
C10_2 C11_2 C12_2 C13_2 -179.0(12) . . . . ?
C11_2 C12_2 C13_2 C14_2 -4(2) . . . . ?
C12_2 C13_2 C14_2 C24_2 3(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 178.5(12) . . . . ?
C13_2 C14_2 C15_2 O26_2 -3(2) . . . . ?
C24_2 C14_2 C15_2 O26_2 171.7(13) . . . . ?
C13_2 C14_2 C15_2 N16_2 175.0(12) . . . . ?
C24_2 C14_2 C15_2 N16_2 -9.8(18) . . . . ?
O26_2 C15_2 N16_2 C17_2 -164.1(13) . . . . ?
C14_2 C15_2 N16_2 C17_2 17.4(19) . . . . ?
O26_2 C15_2 N16_2 N29_2 -3.5(18) . . . . ?
C14_2 C15_2 N16_2 N29_2 178.0(10) . . . . ?
C15_2 N16_2 C17_2 O27_2 165.5(13) . . . . ?
N29_2 N16_2 C17_2 O27_2 4.9(19) . . . . ?
C15_2 N16_2 C17_2 C18_2 -15.3(18) . . . . ?
N29_2 N16_2 C17_2 C18_2 -175.8(10) . . . . ?
O27_2 C17_2 C18_2 C19_2 2(2) . . . . ?
N16_2 C17_2 C18_2 C19_2 -177.2(12) . . . . ?
O27_2 C17_2 C18_2 C24_2 -174.9(14) . . . . ?
N16_2 C17_2 C18_2 C24_2 5.8(18) . . . . ?
C24_2 C18_2 C19_2 C20_2 3(2) . . . . ?
C17_2 C18_2 C19_2 C20_2 -174.4(12) . . . . ?
C18_2 C19_2 C20_2 C21_2 -2(2) . . . . ?
C19_2 C20_2 C21_2 C23_2 -1(2) . . . . ?
C19_2 C20_2 C21_2 C22_2 173.5(12) . . . . ?
C10_2 N9_2 C22_2 O28_2 -166.4(12) . . . . ?
N8_2 N9_2 C22_2 O28_2 11.2(17) . . . . ?
C10_2 N9_2 C22_2 C21_2 14.5(18) . . . . ?
N8_2 N9_2 C22_2 C21_2 -167.9(10) . . . . ?
C20_2 C21_2 C22_2 O28_2 -10(2) . . . . ?
C23_2 C21_2 C22_2 O28_2 165.0(13) . . . . ?
C20_2 C21_2 C22_2 N9_2 169.5(12) . . . . ?
C23_2 C21_2 C22_2 N9_2 -15.9(18) . . . . ?
C20_2 C21_2 C23_2 C24_2 2.7(19) . . . . ?
C22_2 C21_2 C23_2 C24_2 -171.9(12) . . . . ?
C20_2 C21_2 C23_2 C11_2 -177.9(12) . . . . ?
C22_2 C21_2 C23_2 C11_2 7.5(19) . . . . ?
C12_2 C11_2 C23_2 C21_2 -175.2(13) . . . . ?
C10_2 C11_2 C23_2 C21_2 4.2(19) . . . . ?
C12_2 C11_2 C23_2 C24_2 4(2) . . . . ?
C10_2 C11_2 C23_2 C24_2 -176.4(12) . . . . ?
C13_2 C14_2 C24_2 C18_2 177.3(12) . . . . ?
C15_2 C14_2 C24_2 C18_2 2(2) . . . . ?
C13_2 C14_2 C24_2 C23_2 1(2) . . . . ?
C15_2 C14_2 C24_2 C23_2 -173.8(12) . . . . ?
C19_2 C18_2 C24_2 C14_2 -177.0(13) . . . . ?
C17_2 C18_2 C24_2 C14_2 0(2) . . . . ?
C19_2 C18_2 C24_2 C23_2 -1(2) . . . . ?
C17_2 C18_2 C24_2 C23_2 175.9(12) . . . . ?
C21_2 C23_2 C24_2 C14_2 174.4(12) . . . . ?
C11_2 C23_2 C24_2 C14_2 -5.0(19) . . . . ?
C21_2 C23_2 C24_2 C18_2 -1.7(19) . . . . ?
C11_2 C23_2 C24_2 C18_2 178.9(12) . . . . ?
C17_2 N16_2 N29_2 C30_2 98.6(13) . . . . ?
C15_2 N16_2 N29_2 C30_2 -64.2(14) . . . . ?
C17_2 N16_2 N29_2 Fe3 -82.8(13) . . . . ?
C15_2 N16_2 N29_2 Fe3 114.3(11) . . . . ?
N16_2 N29_2 C30_2 C31_2 173.4(10) . . . . ?
Fe3 N29_2 C30_2 C31_2 -5.4(15) . . . . ?
N29_2 C30_2 C31_2 N36_2 -1.4(18) . . . . ?
N29_2 C30_2 C31_2 C32_2 178.3(12) . . . . ?
N36_2 C31_2 C32_2 C33_2 -3(2) . . . . ?
C30_2 C31_2 C32_2 C33_2 177.6(12) . . . . ?
C31_2 C32_2 C33_2 C34_2 1(2) . . . . ?
C32_2 C33_2 C34_2 C35_2 0(2) . . . . ?
C33_2 C34_2 C35_2 N36_2 1.4(19) . . . . ?
C32_2 C31_2 N36_2 C35_2 3.7(19) . . . . ?
C30_2 C31_2 N36_2 C35_2 -176.6(11) . . . . ?
C32_2 C31_2 N36_2 Fe3 -172.3(10) . . . . ?
C30_2 C31_2 N36_2 Fe3 7.4(15) . . . . ?
C34_2 C35_2 N36_2 C31_2 -3.0(17) . . . . ?
C34_2 C35_2 N36_2 Fe3 172.1(9) . . . . ?
C6_3 N1_3 C2_3 C3_3 3(2) . . . . ?
Fe1 N1_3 C2_3 C3_3 178.6(10) . . . . ?
N1_3 C2_3 C3_3 C4_3 -4(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 3(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -2(2) . . . . ?
C4_3 C5_3 C6_3 N1_3 1(2) . . . . ?
C4_3 C5_3 C6_3 C7_3 -178.6(13) . . . . ?
C2_3 N1_3 C6_3 C5_3 -2(2) . . . . ?
Fe1 N1_3 C6_3 C5_3 -177.7(11) . . . . ?
C2_3 N1_3 C6_3 C7_3 178.0(11) . . . . ?
Fe1 N1_3 C6_3 C7_3 2.1(15) . . . . ?
C5_3 C6_3 C7_3 N8_3 176.2(12) . . . . ?
N1_3 C6_3 C7_3 N8_3 -3.7(17) . . . . ?
C6_3 C7_3 N8_3 N9_3 174.7(10) . . . . ?
C6_3 C7_3 N8_3 Fe1 3.5(15) . . . . ?
C7_3 N8_3 N9_3 C22_3 97.0(13) . . . . ?
Fe1 N8_3 N9_3 C22_3 -93.2(11) . . . . ?
C7_3 N8_3 N9_3 C10_3 -77.5(12) . . . . ?
Fe1 N8_3 N9_3 C10_3 92.3(11) . . . . ?
C22_3 N9_3 C10_3 O25_3 -176.0(11) . . . . ?
N8_3 N9_3 C10_3 O25_3 -1.9(15) . . . . ?
C22_3 N9_3 C10_3 C11_3 6.0(16) . . . . ?
N8_3 N9_3 C10_3 C11_3 -179.9(10) . . . . ?
O25_3 C10_3 C11_3 C12_3 2.5(19) . . . . ?
N9_3 C10_3 C11_3 C12_3 -179.7(11) . . . . ?
O25_3 C10_3 C11_3 C23_3 -179.6(12) . . . . ?
N9_3 C10_3 C11_3 C23_3 -1.8(16) . . . . ?
C23_3 C11_3 C12_3 C13_3 -0.4(19) . . . . ?
C10_3 C11_3 C12_3 C13_3 177.4(11) . . . . ?
C11_3 C12_3 C13_3 C14_3 1.0(19) . . . . ?
C12_3 C13_3 C14_3 C24_3 0.0(19) . . . . ?
C12_3 C13_3 C14_3 C15_3 179.3(11) . . . . ?
C13_3 C14_3 C15_3 O26_3 6.8(19) . . . . ?
C24_3 C14_3 C15_3 O26_3 -173.9(11) . . . . ?
C13_3 C14_3 C15_3 N16_3 -177.8(11) . . . . ?
C24_3 C14_3 C15_3 N16_3 1.5(16) . . . . ?
O26_3 C15_3 N16_3 C17_3 176.7(11) . . . . ?
C14_3 C15_3 N16_3 C17_3 1.0(16) . . . . ?
O26_3 C15_3 N16_3 N29_3 -2.4(16) . . . . ?
C14_3 C15_3 N16_3 N29_3 -178.1(10) . . . . ?
C15_3 N16_3 C17_3 O27_3 175.1(11) . . . . ?
N29_3 N16_3 C17_3 O27_3 -5.8(17) . . . . ?
C15_3 N16_3 C17_3 C18_3 -3.5(17) . . . . ?
N29_3 N16_3 C17_3 C18_3 175.6(10) . . . . ?
O27_3 C17_3 C18_3 C19_3 5.7(19) . . . . ?
N16_3 C17_3 C18_3 C19_3 -175.7(11) . . . . ?
O27_3 C17_3 C18_3 C24_3 -175.1(12) . . . . ?
N16_3 C17_3 C18_3 C24_3 3.5(17) . . . . ?
C24_3 C18_3 C19_3 C20_3 -0.1(18) . . . . ?
C17_3 C18_3 C19_3 C20_3 179.1(11) . . . . ?
C18_3 C19_3 C20_3 C21_3 0.9(19) . . . . ?
C19_3 C20_3 C21_3 C23_3 0.9(19) . . . . ?
C19_3 C20_3 C21_3 C22_3 179.6(12) . . . . ?
N8_3 N9_3 C22_3 O28_3 -0.8(18) . . . . ?
C10_3 N9_3 C22_3 O28_3 173.0(12) . . . . ?
N8_3 N9_3 C22_3 C21_3 178.9(10) . . . . ?
C10_3 N9_3 C22_3 C21_3 -7.2(18) . . . . ?
C20_3 C21_3 C22_3 O28_3 5(2) . . . . ?
C23_3 C21_3 C22_3 O28_3 -176.1(13) . . . . ?
C20_3 C21_3 C22_3 N9_3 -174.5(11) . . . . ?
C23_3 C21_3 C22_3 N9_3 4.2(18) . . . . ?
C12_3 C11_3 C23_3 C24_3 -1.1(18) . . . . ?
C10_3 C11_3 C23_3 C24_3 -179.0(11) . . . . ?
C12_3 C11_3 C23_3 C21_3 177.1(12) . . . . ?
C10_3 C11_3 C23_3 C21_3 -0.7(18) . . . . ?
C20_3 C21_3 C23_3 C24_3 -3.5(18) . . . . ?
C22_3 C21_3 C23_3 C24_3 177.8(12) . . . . ?
C20_3 C21_3 C23_3 C11_3 178.3(12) . . . . ?
C22_3 C21_3 C23_3 C11_3 -0.4(19) . . . . ?
C11_3 C23_3 C24_3 C18_3 -177.5(10) . . . . ?
C21_3 C23_3 C24_3 C18_3 4.2(17) . . . . ?
C11_3 C23_3 C24_3 C14_3 2.1(17) . . . . ?
C21_3 C23_3 C24_3 C14_3 -176.2(11) . . . . ?
C19_3 C18_3 C24_3 C23_3 -2.4(17) . . . . ?
C17_3 C18_3 C24_3 C23_3 178.3(11) . . . . ?
C19_3 C18_3 C24_3 C14_3 178.1(11) . . . . ?
C17_3 C18_3 C24_3 C14_3 -1.2(17) . . . . ?
C13_3 C14_3 C24_3 C23_3 -1.6(18) . . . . ?
C15_3 C14_3 C24_3 C23_3 179.1(11) . . . . ?
C13_3 C14_3 C24_3 C18_3 177.9(12) . . . . ?
C15_3 C14_3 C24_3 C18_3 -1.4(17) . . . . ?
C17_3 N16_3 N29_3 C30_3 113.7(12) . . . . ?
C15_3 N16_3 N29_3 C30_3 -67.1(13) . . . . ?
C17_3 N16_3 N29_3 Fe4 -77.0(12) . . . . ?
C15_3 N16_3 N29_3 Fe4 102.1(11) . . . . ?
N16_3 N29_3 C30_3 C31_3 178.5(11) . . . . ?
Fe4 N29_3 C30_3 C31_3 7.5(15) . . . . ?
N29_3 C30_3 C31_3 C32_3 178.9(12) . . . . ?
N29_3 C30_3 C31_3 N36_3 1.1(18) . . . . ?
N36_3 C31_3 C32_3 C33_3 5(2) . . . . ?
C30_3 C31_3 C32_3 C33_3 -172.9(14) . . . . ?
C31_3 C32_3 C33_3 C34_3 -1(2) . . . . ?
C32_3 C33_3 C34_3 C35_3 -3(2) . . . . ?
C33_3 C34_3 C35_3 N36_3 5(2) . . . . ?
C34_3 C35_3 N36_3 C31_3 -1(2) . . . . ?
C34_3 C35_3 N36_3 Fe4 -177.1(10) . . . . ?
C32_3 C31_3 N36_3 C35_3 -3.4(18) . . . . ?
C30_3 C31_3 N36_3 C35_3 174.5(12) . . . . ?
C32_3 C31_3 N36_3 Fe4 173.1(10) . . . . ?
C30_3 C31_3 N36_3 Fe4 -9.0(14) . . . . ?
C6_4 N1_4 C2_4 C3_4 -5.5(19) . . . . ?
Fe2 N1_4 C2_4 C3_4 179.1(9) . . . . ?
N1_4 C2_4 C3_4 C4_4 2(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 2(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -2(2) . . . . ?
C2_4 N1_4 C6_4 C5_4 5.6(18) . . . . ?
Fe2 N1_4 C6_4 C5_4 -178.2(10) . . . . ?
C2_4 N1_4 C6_4 C7_4 -174.1(12) . . . . ?
Fe2 N1_4 C6_4 C7_4 2.1(14) . . . . ?
C4_4 C5_4 C6_4 N1_4 -2(2) . . . . ?
C4_4 C5_4 C6_4 C7_4 177.6(13) . . . . ?
N1_4 C6_4 C7_4 N8_4 2.1(17) . . . . ?
C5_4 C6_4 C7_4 N8_4 -177.6(12) . . . . ?
C6_4 C7_4 N8_4 N9_4 -174.1(10) . . . . ?
C6_4 C7_4 N8_4 Fe2 -5.4(15) . . . . ?
C7_4 N8_4 N9_4 C22_4 -104.9(14) . . . . ?
Fe2 N8_4 N9_4 C22_4 88.0(14) . . . . ?
C7_4 N8_4 N9_4 C10_4 73.6(15) . . . . ?
Fe2 N8_4 N9_4 C10_4 -93.5(13) . . . . ?
C22_4 N9_4 C10_4 O25_4 178.8(14) . . . . ?
N8_4 N9_4 C10_4 O25_4 0(2) . . . . ?
C22_4 N9_4 C10_4 C11_4 1(2) . . . . ?
N8_4 N9_4 C10_4 C11_4 -177.0(12) . . . . ?
O25_4 C10_4 C11_4 C12_4 0(2) . . . . ?
N9_4 C10_4 C11_4 C12_4 177.3(12) . . . . ?
O25_4 C10_4 C11_4 C23_4 -178.3(15) . . . . ?
N9_4 C10_4 C11_4 C23_4 -1(2) . . . . ?
C23_4 C11_4 C12_4 C13_4 0(2) . . . . ?
C10_4 C11_4 C12_4 C13_4 -178.6(13) . . . . ?
C11_4 C12_4 C13_4 C14_4 0(2) . . . . ?
C12_4 C13_4 C14_4 C24_4 -3(2) . . . . ?
C12_4 C13_4 C14_4 C15_4 180.0(12) . . . . ?
C13_4 C14_4 C15_4 O26_4 -4(2) . . . . ?
C24_4 C14_4 C15_4 O26_4 178.9(12) . . . . ?
C13_4 C14_4 C15_4 N16_4 176.3(12) . . . . ?
C24_4 C14_4 C15_4 N16_4 -0.5(18) . . . . ?
O26_4 C15_4 N16_4 C17_4 -177.8(12) . . . . ?
C14_4 C15_4 N16_4 C17_4 1.6(19) . . . . ?
O26_4 C15_4 N16_4 N29_4 -2.9(18) . . . . ?
C14_4 C15_4 N16_4 N29_4 176.5(10) . . . . ?
C15_4 N16_4 C17_4 O27_4 177.3(13) . . . . ?
N29_4 N16_4 C17_4 O27_4 2.3(19) . . . . ?
C15_4 N16_4 C17_4 C18_4 -1.8(19) . . . . ?
N29_4 N16_4 C17_4 C18_4 -176.8(11) . . . . ?
O27_4 C17_4 C18_4 C19_4 0(2) . . . . ?
N16_4 C17_4 C18_4 C19_4 178.9(12) . . . . ?
O27_4 C17_4 C18_4 C24_4 -178.1(14) . . . . ?
N16_4 C17_4 C18_4 C24_4 0.9(19) . . . . ?
C24_4 C18_4 C19_4 C20_4 2(2) . . . . ?
C17_4 C18_4 C19_4 C20_4 -176.4(13) . . . . ?
C18_4 C19_4 C20_4 C21_4 -2(2) . . . . ?
C19_4 C20_4 C21_4 C23_4 2(2) . . . . ?
C19_4 C20_4 C21_4 C22_4 178.2(13) . . . . ?
C10_4 N9_4 C22_4 O28_4 -179.9(14) . . . . ?
N8_4 N9_4 C22_4 O28_4 -2(2) . . . . ?
C10_4 N9_4 C22_4 C21_4 2(2) . . . . ?
N8_4 N9_4 C22_4 C21_4 -179.4(12) . . . . ?
C20_4 C21_4 C22_4 O28_4 0(2) . . . . ?
C23_4 C21_4 C22_4 O28_4 176.0(15) . . . . ?
C20_4 C21_4 C22_4 N9_4 177.9(13) . . . . ?
C23_4 C21_4 C22_4 N9_4 -6(2) . . . . ?
C12_4 C11_4 C23_4 C24_4 3(2) . . . . ?
C10_4 C11_4 C23_4 C24_4 -178.4(13) . . . . ?
C12_4 C11_4 C23_4 C21_4 178.8(13) . . . . ?
C10_4 C11_4 C23_4 C21_4 -3(2) . . . . ?
C20_4 C21_4 C23_4 C24_4 -2(2) . . . . ?
C22_4 C21_4 C23_4 C24_4 -177.8(13) . . . . ?
C20_4 C21_4 C23_4 C11_4 -177.7(14) . . . . ?
C22_4 C21_4 C23_4 C11_4 6(2) . . . . ?
C11_4 C23_4 C24_4 C18_4 177.0(13) . . . . ?
C21_4 C23_4 C24_4 C18_4 1(2) . . . . ?
C11_4 C23_4 C24_4 C14_4 -6(2) . . . . ?
C21_4 C23_4 C24_4 C14_4 178.3(12) . . . . ?
C19_4 C18_4 C24_4 C23_4 -1(2) . . . . ?
C17_4 C18_4 C24_4 C23_4 176.8(13) . . . . ?
C19_4 C18_4 C24_4 C14_4 -178.0(13) . . . . ?
C17_4 C18_4 C24_4 C14_4 0(2) . . . . ?
C13_4 C14_4 C24_4 C23_4 6(2) . . . . ?
C15_4 C14_4 C24_4 C23_4 -177.1(12) . . . . ?
C13_4 C14_4 C24_4 C18_4 -177.0(13) . . . . ?
C15_4 C14_4 C24_4 C18_4 0(2) . . . . ?
C17_4 N16_4 N29_4 C30_4 -117.9(12) . . . . ?
C15_4 N16_4 N29_4 C30_4 66.5(14) . . . . ?
C17_4 N16_4 N29_4 Fe3 75.2(13) . . . . ?
C15_4 N16_4 N29_4 Fe3 -100.4(12) . . . . ?
N16_4 N29_4 C30_4 C31_4 179.7(10) . . . . ?
Fe3 N29_4 C30_4 C31_4 -11.3(15) . . . . ?
N29_4 C30_4 C31_4 N36_4 4.2(17) . . . . ?
N29_4 C30_4 C31_4 C32_4 -179.3(11) . . . . ?
N36_4 C31_4 C32_4 C33_4 -6(2) . . . . ?
C30_4 C31_4 C32_4 C33_4 178.1(12) . . . . ?
C31_4 C32_4 C33_4 C34_4 0(2) . . . . ?
C32_4 C33_4 C34_4 C35_4 4(2) . . . . ?
C33_4 C34_4 C35_4 N36_4 -3(2) . . . . ?
C33_4 C34_4 C35_4 O1B_18 -140.1(19) . . . . ?
C34_4 C35_4 N36_4 C31_4 -2.2(18) . . . . ?
O1B_18 C35_4 N36_4 C31_4 120(2) . . . . ?
C34_4 C35_4 N36_4 Fe3 175.7(9) . . . . ?
O1B_18 C35_4 N36_4 Fe3 -62(2) . . . . ?
C32_4 C31_4 N36_4 C35_4 6.8(18) . . . . ?
C30_4 C31_4 N36_4 C35_4 -176.8(11) . . . . ?
C32_4 C31_4 N36_4 Fe3 -171.5(10) . . . . ?
C30_4 C31_4 N36_4 Fe3 5.0(14) . . . . ?
C6_5 N1_5 C2_5 C3_5 1.7(19) . . . . ?
Fe2 N1_5 C2_5 C3_5 -177.5(10) . . . . ?
N1_5 C2_5 C3_5 C4_5 -1(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 0(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 1(3) . . . . ?
C4_5 C5_5 C6_5 N1_5 0(3) . . . . ?
C4_5 C5_5 C6_5 C7_5 175.6(17) . . . . ?
C2_5 N1_5 C6_5 C5_5 -2(2) . . . . ?
Fe2 N1_5 C6_5 C5_5 177.8(13) . . . . ?
C2_5 N1_5 C6_5 C7_5 -177.3(12) . . . . ?
Fe2 N1_5 C6_5 C7_5 2.0(17) . . . . ?
C5_5 C6_5 C7_5 N8_5 -172.6(16) . . . . ?
N1_5 C6_5 C7_5 N8_5 3(2) . . . . ?
C6_5 C7_5 N8_5 N9_5 168.4(12) . . . . ?
C6_5 C7_5 N8_5 Fe2 -6.7(17) . . . . ?
C7_5 N8_5 N9_5 C22_5 -59.0(15) . . . . ?
Fe2 N8_5 N9_5 C22_5 115.0(11) . . . . ?
C7_5 N8_5 N9_5 C10_5 110.2(13) . . . . ?
Fe2 N8_5 N9_5 C10_5 -75.8(14) . . . . ?
C22_5 N9_5 C10_5 O25_5 166.3(13) . . . . ?
N8_5 N9_5 C10_5 O25_5 -1.3(18) . . . . ?
C22_5 N9_5 C10_5 C11_5 -12.7(18) . . . . ?
N8_5 N9_5 C10_5 C11_5 179.6(10) . . . . ?
O25_5 C10_5 C11_5 C12_5 4(2) . . . . ?
N9_5 C10_5 C11_5 C12_5 -177.4(11) . . . . ?
O25_5 C10_5 C11_5 C23_5 -174.8(13) . . . . ?
N9_5 C10_5 C11_5 C23_5 4.2(17) . . . . ?
C23_5 C11_5 C12_5 C13_5 -1.1(18) . . . . ?
C10_5 C11_5 C12_5 C13_5 -179.6(11) . . . . ?
C11_5 C12_5 C13_5 C14_5 1.3(19) . . . . ?
C12_5 C13_5 C14_5 C24_5 -1.8(19) . . . . ?
C12_5 C13_5 C14_5 C15_5 174.3(11) . . . . ?
C13_5 C14_5 C15_5 O26_5 1(2) . . . . ?
C24_5 C14_5 C15_5 O26_5 177.6(12) . . . . ?
C13_5 C14_5 C15_5 N16_5 -177.2(11) . . . . ?
C24_5 C14_5 C15_5 N16_5 -1.0(17) . . . . ?
O26_5 C15_5 N16_5 N29_5 2.2(18) . . . . ?
C14_5 C15_5 N16_5 N29_5 -179.2(10) . . . . ?
O26_5 C15_5 N16_5 C17_5 173.3(11) . . . . ?
C14_5 C15_5 N16_5 C17_5 -8.1(17) . . . . ?
C15_5 N16_5 C17_5 O27_5 -168.7(11) . . . . ?
N29_5 N16_5 C17_5 O27_5 2.4(16) . . . . ?
C15_5 N16_5 C17_5 C18_5 14.0(17) . . . . ?
N29_5 N16_5 C17_5 C18_5 -174.9(10) . . . . ?
O27_5 C17_5 C18_5 C19_5 -8.6(19) . . . . ?
N16_5 C17_5 C18_5 C19_5 168.4(11) . . . . ?
O27_5 C17_5 C18_5 C24_5 172.4(12) . . . . ?
N16_5 C17_5 C18_5 C24_5 -10.6(17) . . . . ?
C24_5 C18_5 C19_5 C20_5 1(2) . . . . ?
C17_5 C18_5 C19_5 C20_5 -178.0(12) . . . . ?
C18_5 C19_5 C20_5 C21_5 -4(2) . . . . ?
C19_5 C20_5 C21_5 C23_5 5(2) . . . . ?
C19_5 C20_5 C21_5 C22_5 179.3(13) . . . . ?
N8_5 N9_5 C22_5 O28_5 0(2) . . . . ?
C10_5 N9_5 C22_5 O28_5 -167.7(13) . . . . ?
N8_5 N9_5 C22_5 C21_5 -176.7(11) . . . . ?
C10_5 N9_5 C22_5 C21_5 15.2(19) . . . . ?
C20_5 C21_5 C22_5 O28_5 -1(2) . . . . ?
C23_5 C21_5 C22_5 O28_5 173.4(13) . . . . ?
C20_5 C21_5 C22_5 N9_5 176.4(12) . . . . ?
C23_5 C21_5 C22_5 N9_5 -9.5(19) . . . . ?
C12_5 C11_5 C23_5 C24_5 1.5(19) . . . . ?
C10_5 C11_5 C23_5 C24_5 179.9(11) . . . . ?
C12_5 C11_5 C23_5 C21_5 -178.5(11) . . . . ?
C10_5 C11_5 C23_5 C21_5 0.0(19) . . . . ?
C20_5 C21_5 C23_5 C11_5 176.8(12) . . . . ?
C22_5 C21_5 C23_5 C11_5 2.7(19) . . . . ?
C20_5 C21_5 C23_5 C24_5 -3.2(19) . . . . ?
C22_5 C21_5 C23_5 C24_5 -177.2(12) . . . . ?
C19_5 C18_5 C24_5 C14_5 -176.8(12) . . . . ?
C17_5 C18_5 C24_5 C14_5 2.2(19) . . . . ?
C19_5 C18_5 C24_5 C23_5 1(2) . . . . ?
C17_5 C18_5 C24_5 C23_5 180.0(11) . . . . ?
C13_5 C14_5 C24_5 C18_5 179.9(12) . . . . ?
C15_5 C14_5 C24_5 C18_5 3.8(19) . . . . ?
C13_5 C14_5 C24_5 C23_5 2.1(18) . . . . ?
C15_5 C14_5 C24_5 C23_5 -174.0(11) . . . . ?
C11_5 C23_5 C24_5 C18_5 -179.8(11) . . . . ?
C21_5 C23_5 C24_5 C18_5 0.1(18) . . . . ?
C11_5 C23_5 C24_5 C14_5 -1.9(19) . . . . ?
C21_5 C23_5 C24_5 C14_5 178.0(11) . . . . ?
C15_5 N16_5 N29_5 C30_5 -112.2(12) . . . . ?
C17_5 N16_5 N29_5 C30_5 76.2(13) . . . . ?
C15_5 N16_5 N29_5 Fe4 67.9(14) . . . . ?
C17_5 N16_5 N29_5 Fe4 -103.7(11) . . . . ?
N16_5 N29_5 C30_5 C31_5 -179.1(10) . . . . ?
Fe4 N29_5 C30_5 C31_5 0.9(14) . . . . ?
N29_5 C30_5 C31_5 N36_5 -1.5(17) . . . . ?
N29_5 C30_5 C31_5 C32_5 179.5(12) . . . . ?
N36_5 C31_5 C32_5 C33_5 1(2) . . . . ?
C30_5 C31_5 C32_5 C33_5 179.4(13) . . . . ?
C31_5 C32_5 C33_5 C34_5 -1(2) . . . . ?
C32_5 C33_5 C34_5 C35_5 1(2) . . . . ?
C33_5 C34_5 C35_5 N36_5 0(2) . . . . ?
C34_5 C35_5 N36_5 C31_5 -0.9(19) . . . . ?
C34_5 C35_5 N36_5 Fe4 179.2(10) . . . . ?
C32_5 C31_5 N36_5 C35_5 0.4(18) . . . . ?
C30_5 C31_5 N36_5 C35_5 -178.6(11) . . . . ?
C32_5 C31_5 N36_5 Fe4 -179.6(10) . . . . ?
C30_5 C31_5 N36_5 Fe4 1.3(13) . . . . ?
C6_6 N1_6 C2_6 C3_6 0(2) . . . . ?
Fe3 N1_6 C2_6 C3_6 -178.1(11) . . . . ?
N1_6 C2_6 C3_6 C4_6 0(2) . . . . ?
C2_6 C3_6 C4_6 C5_6 -1(2) . . . . ?
C3_6 C4_6 C5_6 C6_6 1(2) . . . . ?
C4_6 C5_6 C6_6 N1_6 -0.4(19) . . . . ?
C4_6 C5_6 C6_6 C7_6 179.9(13) . . . . ?
C2_6 N1_6 C6_6 C5_6 0.3(18) . . . . ?
Fe3 N1_6 C6_6 C5_6 178.4(9) . . . . ?
C2_6 N1_6 C6_6 C7_6 -179.9(11) . . . . ?
Fe3 N1_6 C6_6 C7_6 -1.9(13) . . . . ?
C5_6 C6_6 C7_6 N8_6 -177.4(12) . . . . ?
N1_6 C6_6 C7_6 N8_6 2.9(17) . . . . ?
C6_6 C7_6 N8_6 N9_6 176.3(10) . . . . ?
C6_6 C7_6 N8_6 Fe3 -2.4(14) . . . . ?
C7_6 N8_6 N9_6 C10_6 113.6(12) . . . . ?
Fe3 N8_6 N9_6 C10_6 -68.1(13) . . . . ?
C7_6 N8_6 N9_6 C22_6 -72.2(13) . . . . ?
Fe3 N8_6 N9_6 C22_6 106.1(11) . . . . ?
C22_6 N9_6 C10_6 O25_6 179.0(12) . . . . ?
N8_6 N9_6 C10_6 O25_6 -7.6(17) . . . . ?
C22_6 N9_6 C10_6 C11_6 3.4(17) . . . . ?
N8_6 N9_6 C10_6 C11_6 176.8(9) . . . . ?
O25_6 C10_6 C11_6 C12_6 1.3(19) . . . . ?
N9_6 C10_6 C11_6 C12_6 176.8(11) . . . . ?
O25_6 C10_6 C11_6 C23_6 -175.1(12) . . . . ?
N9_6 C10_6 C11_6 C23_6 0.4(16) . . . . ?
C23_6 C11_6 C12_6 C13_6 -1.5(19) . . . . ?
C10_6 C11_6 C12_6 C13_6 -178.0(11) . . . . ?
C11_6 C12_6 C13_6 C14_6 2.1(19) . . . . ?
C12_6 C13_6 C14_6 C24_6 -1.8(18) . . . . ?
C12_6 C13_6 C14_6 C15_6 176.4(11) . . . . ?
C13_6 C14_6 C15_6 O26_6 -6(2) . . . . ?
C24_6 C14_6 C15_6 O26_6 171.9(13) . . . . ?
C13_6 C14_6 C15_6 N16_6 179.1(10) . . . . ?
C24_6 C14_6 C15_6 N16_6 -2.8(17) . . . . ?
O26_6 C15_6 N16_6 C17_6 -164.6(12) . . . . ?
C14_6 C15_6 N16_6 C17_6 10.7(17) . . . . ?
O26_6 C15_6 N16_6 N29_6 -1.1(17) . . . . ?
C14_6 C15_6 N16_6 N29_6 174.2(10) . . . . ?
N29_6 N16_6 C17_6 O27_6 3.9(16) . . . . ?
C15_6 N16_6 C17_6 O27_6 167.9(11) . . . . ?
N29_6 N16_6 C17_6 C18_6 -177.9(10) . . . . ?
C15_6 N16_6 C17_6 C18_6 -13.9(17) . . . . ?
O27_6 C17_6 C18_6 C19_6 2.2(18) . . . . ?
N16_6 C17_6 C18_6 C19_6 -176.0(11) . . . . ?
O27_6 C17_6 C18_6 C24_6 -172.7(11) . . . . ?
N16_6 C17_6 C18_6 C24_6 9.2(16) . . . . ?
C24_6 C18_6 C19_6 C20_6 -0.8(18) . . . . ?
C17_6 C18_6 C19_6 C20_6 -175.6(11) . . . . ?
C18_6 C19_6 C20_6 C21_6 1.5(18) . . . . ?
C19_6 C20_6 C21_6 C23_6 -0.4(18) . . . . ?
C19_6 C20_6 C21_6 C22_6 177.4(11) . . . . ?
C10_6 N9_6 C22_6 O28_6 175.5(12) . . . . ?
N8_6 N9_6 C22_6 O28_6 2.2(17) . . . . ?
C10_6 N9_6 C22_6 C21_6 -5.3(17) . . . . ?
N8_6 N9_6 C22_6 C21_6 -178.6(10) . . . . ?
C23_6 C21_6 C22_6 O28_6 -177.4(13) . . . . ?
C20_6 C21_6 C22_6 O28_6 5(2) . . . . ?
C23_6 C21_6 C22_6 N9_6 3.5(17) . . . . ?
C20_6 C21_6 C22_6 N9_6 -174.2(11) . . . . ?
C20_6 C21_6 C23_6 C11_6 177.4(11) . . . . ?
C22_6 C21_6 C23_6 C11_6 -0.3(18) . . . . ?
C20_6 C21_6 C23_6 C24_6 -1.4(18) . . . . ?
C22_6 C21_6 C23_6 C24_6 -179.0(11) . . . . ?
C12_6 C11_6 C23_6 C21_6 -178.2(11) . . . . ?
C10_6 C11_6 C23_6 C21_6 -1.7(18) . . . . ?
C12_6 C11_6 C23_6 C24_6 0.6(17) . . . . ?
C10_6 C11_6 C23_6 C24_6 177.0(10) . . . . ?
C13_6 C14_6 C24_6 C23_6 1.0(18) . . . . ?
C15_6 C14_6 C24_6 C23_6 -177.0(11) . . . . ?
C13_6 C14_6 C24_6 C18_6 177.3(11) . . . . ?
C15_6 C14_6 C24_6 C18_6 -0.7(18) . . . . ?
C21_6 C23_6 C24_6 C14_6 178.4(11) . . . . ?
C11_6 C23_6 C24_6 C14_6 -0.4(17) . . . . ?
C21_6 C23_6 C24_6 C18_6 1.9(17) . . . . ?
C11_6 C23_6 C24_6 C18_6 -176.8(10) . . . . ?
C19_6 C18_6 C24_6 C14_6 -177.3(12) . . . . ?
C17_6 C18_6 C24_6 C14_6 -2.5(17) . . . . ?
C19_6 C18_6 C24_6 C23_6 -0.8(17) . . . . ?
C17_6 C18_6 C24_6 C23_6 174.0(10) . . . . ?
C17_6 N16_6 N29_6 C30_6 68.7(13) . . . . ?
C15_6 N16_6 N29_6 C30_6 -96.7(13) . . . . ?
C17_6 N16_6 N29_6 Fe4 -113.0(11) . . . . ?
C15_6 N16_6 N29_6 Fe4 81.6(12) . . . . ?
N16_6 N29_6 C30_6 C31_6 -174.7(10) . . . . ?
Fe4 N29_6 C30_6 C31_6 6.7(15) . . . . ?
N29_6 C30_6 C31_6 N36_6 3.3(18) . . . . ?
N29_6 C30_6 C31_6 C32_6 -177.7(13) . . . . ?
N36_6 C31_6 C32_6 C33_6 -3(2) . . . . ?
C30_6 C31_6 C32_6 C33_6 177.9(13) . . . . ?
C31_6 C32_6 C33_6 C34_6 6(2) . . . . ?
C32_6 C33_6 C34_6 C35_6 -5(2) . . . . ?
C33_6 C34_6 C35_6 N36_6 1(2) . . . . ?
C32_6 C31_6 N36_6 C35_6 -1(2) . . . . ?
C30_6 C31_6 N36_6 C35_6 178.0(11) . . . . ?
C32_6 C31_6 N36_6 Fe4 169.5(11) . . . . ?
C30_6 C31_6 N36_6 Fe4 -11.5(15) . . . . ?
C34_6 C35_6 N36_6 C31_6 1.8(19) . . . . ?
C34_6 C35_6 N36_6 Fe4 -167.3(9) . . . . ?
O3B_18 Cl1B_18 O1B_18 C35_4 -117(8) . . . . ?
O2B_18 Cl1B_18 O1B_18 C35_4 126(8) . . . . ?
O4B_18 Cl1B_18 O1B_18 C35_4 9(8) . . . . ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.091



_exptl_crystal_recrystallization_method 
'slow diffusion of diethylether in an acetonitrile solution of the compound'
####################################################################### 
# 
# 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_yg_wl_cage8_NTf2100k_sad
_database_code_depnum_ccdc_archive 'CCDC 2270897'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_yg_wl_cage8_NTf2100k_sad 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         59 Note  
RESPONSE: large unit cell, missing reflections behind beamstop.
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C156 H84 Fe4 N36 O24), 13(C F3 O3 S), 11(C2 H3 N) [+ solvent]'
_chemical_formula_sum            'C347 H201 F39 Fe8 N83 O87 S13'
_chemical_formula_weight         8529.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

_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+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   28.3061(4)
_cell_length_b                   22.1383(2)
_cell_length_c                   70.1304(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.3311(13)
_cell_angle_gamma                90
_cell_volume                     43483.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41314
_cell_measurement_theta_min      2.8350
_cell_measurement_theta_max      25.6480

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             17308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'90 images, ΔΦ 3.0° '
'49 images, ΔΦ 3.0° (2nd orientation)'
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            239369
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_theta_min         2.854
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             78695
_reflns_number_gt                66104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     0.928
_reflns_Friedel_fraction_full    0.931

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     dual
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;





_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+137.0000P] where P=(Fo²+2Fc²)/3'
_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.490(16)
_chemical_absolute_configuration .
_refine_ls_number_reflns         78695
_refine_ls_number_parameters     5206
_refine_ls_number_restraints     1859
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1987
_refine_ls_wR_factor_gt          0.1880
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.210
_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 0.62203(6) 0.93072(7) 0.53695(2) 0.0511(4) Uani 1 1 d . . . . .
Fe2 Fe 0.89115(6) 0.68004(7) 0.67489(2) 0.0522(4) Uani 1 1 d . . . . .
Fe3 Fe 0.56087(5) 0.38776(6) 0.57747(2) 0.0424(4) Uani 1 1 d . . . . .
Fe4 Fe 0.46533(8) 0.79929(8) 0.69212(2) 0.0643(5) Uani 1 1 d . . . . .
N1_1 N 0.4980(3) 0.3495(4) 0.58109(13) 0.050(2) Uani 1 1 d . . . . .
C2_1 C 0.4911(4) 0.2920(5) 0.58706(16) 0.053(3) Uani 1 1 d . . . . .
H2_1 H 0.518274 0.267245 0.590755 0.063 Uiso 1 1 calc R U . . .
C3_1 C 0.4462(5) 0.2676(6) 0.58803(16) 0.058(3) Uani 1 1 d . . . . .
H3_1 H 0.443498 0.229070 0.593707 0.070 Uiso 1 1 calc R U . . .
C4_1 C 0.4062(5) 0.2991(5) 0.58083(17) 0.059(3) Uani 1 1 d . . . . .
H4_1 H 0.375542 0.280815 0.579628 0.071 Uiso 1 1 calc R U . . .
C5_1 C 0.4117(4) 0.3612(6) 0.57509(18) 0.057(3) Uani 1 1 d . . . . .
H5_1 H 0.384993 0.386773 0.571505 0.069 Uiso 1 1 calc R U . . .
C6_1 C 0.4602(4) 0.3822(4) 0.57507(14) 0.042(2) Uani 1 1 d . . . . .
C7_1 C 0.4698(3) 0.4444(4) 0.56822(13) 0.037(2) Uani 1 1 d . . . . .
H7_1 H 0.445680 0.473353 0.564106 0.045 Uiso 1 1 calc R U . . .
N8_1 N 0.5151(4) 0.4537(4) 0.56860(11) 0.051(2) Uani 1 1 d . . . . .
N9_1 N 0.5246(3) 0.5145(4) 0.56450(11) 0.045(2) Uani 1 1 d D . . . .
C10_1 C 0.5404(4) 0.5294(4) 0.54645(12) 0.045(3) Uani 1 1 d D . . . .
C11_1 C 0.5498(4) 0.5947(4) 0.54238(12) 0.048(3) Uani 1 1 d D U . . .
C12_1 C 0.5677(4) 0.6120(6) 0.52538(14) 0.068(4) Uani 1 1 d D . . . .
H12_1 H 0.575024 0.581729 0.516660 0.081 Uiso 1 1 calc R U . . .
C13_1 C 0.5745(4) 0.6709(5) 0.52130(13) 0.066(4) Uani 1 1 d D . . . .
H13_1 H 0.587039 0.682465 0.510005 0.079 Uiso 1 1 calc R U . . .
C14_1 C 0.5629(4) 0.7118(4) 0.53369(13) 0.048(3) Uani 1 1 d D . . . .
C15_1 C 0.5649(4) 0.7761(5) 0.52798(13) 0.050(3) Uani 1 1 d D . . . .
N16_1 N 0.5569(3) 0.8183(4) 0.54171(12) 0.051(2) Uani 1 1 d D . . . .
C17_1 C 0.5396(4) 0.8064(4) 0.55957(14) 0.051(3) Uani 1 1 d D . . . .
C18_1 C 0.5328(4) 0.7424(4) 0.56419(14) 0.049(3) Uani 1 1 d D . . . .
C19_1 C 0.5182(4) 0.7297(4) 0.58082(13) 0.049(3) Uani 1 1 d D . . . .
H19_1 H 0.515463 0.760482 0.590050 0.058 Uiso 1 1 calc R U . . .
C20_1 C 0.5065(5) 0.6673(4) 0.58455(15) 0.056(3) Uani 1 1 d D . . . .
H20_1 H 0.492675 0.657491 0.595718 0.067 Uiso 1 1 calc R U . . .
C21_1 C 0.5153(3) 0.6224(4) 0.57199(12) 0.039(2) Uani 1 1 d D . . . .
C22_1 C 0.5071(4) 0.5602(4) 0.57717(14) 0.054(3) Uani 1 1 d D . . . .
C23_1 C 0.5360(4) 0.6385(4) 0.55537(13) 0.043(2) Uani 1 1 d D . . . .
C24_1 C 0.5450(4) 0.6992(4) 0.55082(12) 0.044(2) Uani 1 1 d D . . . .
O25_1 O 0.5430(3) 0.4865(3) 0.53533(10) 0.056(2) Uani 1 1 d D U . . .
O26_1 O 0.5778(3) 0.7944(4) 0.51312(10) 0.064(2) Uani 1 1 d D . . . .
O27_1 O 0.5339(3) 0.8465(3) 0.57056(10) 0.0499(19) Uani 1 1 d D . . . .
O28_1 O 0.4855(3) 0.5454(3) 0.58946(9) 0.0472(18) Uani 1 1 d D . . . .
N29_1 N 0.5657(3) 0.8825(4) 0.53804(14) 0.056(3) Uani 1 1 d D . . . .
C30_1 C 0.5217(4) 0.9060(5) 0.53254(15) 0.045(2) Uani 1 1 d . . . . .
H30_1 H 0.492550 0.884281 0.531945 0.053 Uiso 1 1 calc R U . . .
C31_1 C 0.5260(4) 0.9716(6) 0.52751(16) 0.056(3) Uani 1 1 d D . . . .
C32_1 C 0.4925(4) 1.0106(5) 0.52343(16) 0.062(4) Uani 1 1 d D . . . .
H32_1 H 0.461662 0.996504 0.525052 0.074 Uiso 1 1 calc R U . . .
C33_1 C 0.4935(5) 1.0663(6) 0.51744(19) 0.089(5) Uani 1 1 d D . . . .
H33_1 H 0.465846 1.090187 0.513589 0.107 Uiso 1 1 calc R U . . .
C34_1 C 0.5375(4) 1.0853(6) 0.51742(19) 0.064(3) Uani 1 1 d D . . . .
H34_1 H 0.543038 1.125448 0.513533 0.077 Uiso 1 1 calc R U . . .
C35_1 C 0.5753(5) 1.0480(6) 0.52288(16) 0.061(3) Uani 1 1 d D . . . .
H35_1 H 0.606583 1.063629 0.522896 0.074 Uiso 1 1 calc R U . . .
N36_1 N 0.5708(4) 0.9911(4) 0.52818(11) 0.050(2) Uani 1 1 d . . . . .
N1_2 N 0.6285(3) 0.9042(4) 0.51035(12) 0.045(2) Uani 1 1 d . . . . .
C2_2 C 0.6019(4) 0.9207(5) 0.49382(13) 0.044(2) Uani 1 1 d . . . . .
H2_2 H 0.575116 0.946219 0.494365 0.052 Uiso 1 1 calc R U . . .
C3_2 C 0.6114(4) 0.9026(5) 0.47647(14) 0.047(3) Uani 1 1 d . . . . .
H3_2 H 0.596002 0.921347 0.465048 0.056 Uiso 1 1 calc R U . . .
C4_2 C 0.6451(4) 0.8548(5) 0.47535(14) 0.050(3) Uani 1 1 d . . . . .
H4_2 H 0.648291 0.834613 0.463651 0.060 Uiso 1 1 calc R U . . .
C5_2 C 0.6713(5) 0.8409(6) 0.49203(17) 0.062(3) Uani 1 1 d . . . . .
H5_2 H 0.698635 0.815998 0.492010 0.074 Uiso 1 1 calc R U . . .
C6_2 C 0.6600(4) 0.8622(6) 0.50978(14) 0.056(3) Uani 1 1 d . . . . .
C7_2 C 0.6867(4) 0.8445(5) 0.52900(14) 0.047(3) Uani 1 1 d . . . . .
H7_2 H 0.714288 0.819510 0.530350 0.056 Uiso 1 1 calc R U . . .
N8_2 N 0.6702(3) 0.8645(4) 0.54258(12) 0.047(2) Uani 1 1 d . . . . .
N9_2 N 0.6977(3) 0.8469(4) 0.56065(11) 0.0365(18) Uani 1 1 d . . . . .
C10_2 C 0.7455(4) 0.8751(5) 0.56452(16) 0.047(3) Uani 1 1 d . . . . .
C11_2 C 0.7701(4) 0.8532(5) 0.58261(16) 0.047(3) Uani 1 1 d . . . . .
C12_2 C 0.8190(5) 0.8760(5) 0.58749(15) 0.055(3) Uani 1 1 d . . . . .
H12_2 H 0.832731 0.901946 0.578999 0.066 Uiso 1 1 calc R U . . .
C13_2 C 0.8455(5) 0.8574(5) 0.60589(16) 0.055(3) Uani 1 1 d . . . . .
H13_2 H 0.878168 0.868186 0.609010 0.066 Uiso 1 1 calc R U . . .
C14_2 C 0.8235(4) 0.8238(5) 0.61905(12) 0.050(3) Uani 1 1 d . . . . .
C15_2 C 0.8527(5) 0.8033(5) 0.63678(18) 0.062(3) Uani 1 1 d . . . . .
N16_2 N 0.8285(3) 0.7704(4) 0.64942(12) 0.047(2) Uani 1 1 d . . . . .
C17_2 C 0.7774(5) 0.7525(5) 0.64622(17) 0.057(3) Uani 1 1 d . . . . .
C18_2 C 0.7563(4) 0.7696(5) 0.62704(15) 0.047(3) Uani 1 1 d . . . . .
C19_2 C 0.7090(5) 0.7455(5) 0.62138(16) 0.052(3) Uani 1 1 d . . . . .
H19_2 H 0.694678 0.719867 0.629797 0.063 Uiso 1 1 calc R U . . .
C20_2 C 0.6858(5) 0.7600(5) 0.60405(14) 0.054(3) Uani 1 1 d . . . . .
H20_2 H 0.654528 0.744287 0.600630 0.064 Uiso 1 1 calc R U . . .
C21_2 C 0.7034(4) 0.7954(4) 0.59088(15) 0.041(2) Uani 1 1 d . . . . .
C22_2 C 0.6774(4) 0.8086(4) 0.57193(14) 0.042(3) Uani 1 1 d . . . . .
C23_2 C 0.7508(4) 0.8196(4) 0.59520(13) 0.039(2) Uani 1 1 d . . . . .
C24_2 C 0.7752(4) 0.8029(4) 0.61425(15) 0.045(2) Uani 1 1 d . . . . .
O25_2 O 0.7605(3) 0.9049(4) 0.55348(12) 0.059(2) Uani 1 1 d . . . . .
O26_2 O 0.8937(3) 0.8194(4) 0.64235(12) 0.062(2) Uani 1 1 d . . . . .
O27_2 O 0.7618(3) 0.7253(3) 0.65868(11) 0.055(2) Uani 1 1 d . . . . .
O28_2 O 0.6379(3) 0.7869(4) 0.56610(12) 0.059(2) Uani 1 1 d . . . . .
N29_2 N 0.8541(4) 0.7506(5) 0.66813(14) 0.063(3) Uani 1 1 d . . . . .
C30_2 C 0.8584(5) 0.7969(5) 0.68072(18) 0.059(3) Uani 1 1 d . . . . .
H30_2 H 0.845246 0.835867 0.677785 0.070 Uiso 1 1 calc R U . . .
C31_2 C 0.8847(5) 0.7815(6) 0.69873(18) 0.063(3) Uani 1 1 d . . . . .
C32_2 C 0.8958(4) 0.8205(5) 0.71364(14) 0.050(3) Uani 1 1 d . . . . .
H32_2 H 0.885188 0.861236 0.712774 0.060 Uiso 1 1 calc R U . . .
C33_2 C 0.9227(6) 0.7990(7) 0.7299(2) 0.079(4) Uani 1 1 d . . . . .
H33_2 H 0.928018 0.825434 0.740671 0.095 Uiso 1 1 calc R U . . .
C34_2 C 0.9418(4) 0.7457(7) 0.73195(15) 0.061(3) Uani 1 1 d . . . . .
H34_2 H 0.959792 0.732703 0.743726 0.073 Uiso 1 1 calc R U . . .
C35_2 C 0.9336(5) 0.7071(6) 0.71501(17) 0.070(4) Uani 1 1 d . . . . .
H35_2 H 0.947587 0.668069 0.715338 0.084 Uiso 1 1 calc R U . . .
N36_2 N 0.9063(4) 0.7267(5) 0.69881(12) 0.061(3) Uani 1 1 d . . . . .
N1_3 N 0.6734(3) 0.9908(4) 0.53622(13) 0.047(2) Uani 1 1 d . . . . .
C2_3 C 0.6980(6) 1.0054(8) 0.5198(2) 0.084(4) Uani 1 1 d . . . . .
H2_3 H 0.689324 0.985810 0.507731 0.101 Uiso 1 1 calc R U . . .
C3_3 C 0.7313(6) 1.0447(8) 0.5219(2) 0.085(5) Uani 1 1 d . . . . .
H3_3 H 0.751814 1.046681 0.512348 0.102 Uiso 1 1 calc R U . . .
C4_3 C 0.7397(5) 1.0859(6) 0.5376(2) 0.072(4) Uani 1 1 d . . . . .
H4_3 H 0.760485 1.119514 0.537632 0.086 Uiso 1 1 calc R U . . .
C5_3 C 0.7146(5) 1.0730(7) 0.5534(2) 0.072(4) Uani 1 1 d . . . . .
H5_3 H 0.719083 1.096473 0.564837 0.086 Uiso 1 1 calc R U . . .
C6_3 C 0.6833(5) 1.0243(6) 0.55103(19) 0.060(3) Uani 1 1 d . . . . .
C7_3 C 0.6545(4) 1.0074(6) 0.56665(16) 0.053(3) Uani 1 1 d . . . . .
H7_3 H 0.656882 1.029692 0.578326 0.063 Uiso 1 1 calc R U . . .
N8_3 N 0.6283(4) 0.9643(5) 0.56377(15) 0.062(3) Uani 1 1 d . . . . .
N9_3 N 0.6111(4) 0.9479(4) 0.58099(11) 0.047(2) Uani 1 1 d . . . . .
C10_3 C 0.6460(5) 0.9280(4) 0.59695(17) 0.048(3) Uani 1 1 d . . . . .
C11_3 C 0.6228(5) 0.9079(4) 0.61400(15) 0.051(3) Uani 1 1 d . . . . .
C12_3 C 0.6565(5) 0.8846(4) 0.62851(15) 0.048(3) Uani 1 1 d . . . . .
H12_3 H 0.689222 0.880684 0.627148 0.057 Uiso 1 1 calc R U . . .
C13_3 C 0.6374(4) 0.8661(4) 0.64643(13) 0.041(2) Uani 1 1 d . . . . .
H13_3 H 0.657185 0.846519 0.656690 0.049 Uiso 1 1 calc R U . . .
C14_3 C 0.5922(5) 0.8777(5) 0.64755(16) 0.055(3) Uani 1 1 d . . . . .
C15_3 C 0.5747(4) 0.8617(5) 0.66650(14) 0.048(3) Uani 1 1 d . . . . .
N16_3 N 0.5270(4) 0.8779(4) 0.66791(13) 0.055(2) Uani 1 1 d . . . . .
C17_3 C 0.4931(6) 0.9126(6) 0.65421(17) 0.062(3) Uani 1 1 d . . . . .
C18_3 C 0.5152(6) 0.9166(5) 0.63515(17) 0.066(4) Uani 1 1 d . . . . .
C19_3 C 0.4800(5) 0.9464(6) 0.61976(19) 0.067(3) Uani 1 1 d . . . . .
H19_3 H 0.447839 0.956013 0.620895 0.081 Uiso 1 1 calc R U . . .
C20_3 C 0.5027(6) 0.9579(6) 0.60329(17) 0.072(4) Uani 1 1 d . . . . .
H20_3 H 0.483465 0.977977 0.592981 0.086 Uiso 1 1 calc R U . . .
C21_3 C 0.5442(6) 0.9455(6) 0.60036(16) 0.069(4) Uani 1 1 d . . . . .
C22_3 C 0.5609(4) 0.9606(4) 0.58187(15) 0.043(2) Uani 1 1 d . . . . .
C23_3 C 0.5770(4) 0.9180(4) 0.61465(14) 0.045(2) Uani 1 1 d . . . . .
C24_3 C 0.5584(5) 0.9065(5) 0.63267(14) 0.050(3) Uani 1 1 d . . . . .
O25_3 O 0.6860(3) 0.9272(3) 0.59514(10) 0.0473(18) Uani 1 1 d . . . . .
O26_3 O 0.5993(4) 0.8310(4) 0.67905(11) 0.067(3) Uani 1 1 d . . . . .
O27_3 O 0.4581(4) 0.9247(4) 0.65821(13) 0.063(2) Uani 1 1 d . . . . .
O28_3 O 0.5383(3) 0.9846(3) 0.56874(10) 0.0509(18) Uani 1 1 d . . . . .
N29_3 N 0.5129(4) 0.8633(5) 0.68637(14) 0.063(3) Uani 1 1 d . . . . .
C30_3 C 0.5265(5) 0.9022(6) 0.69902(18) 0.064(4) Uani 1 1 d . . . . .
H30_3 H 0.545743 0.936064 0.697009 0.077 Uiso 1 1 calc R U . . .
C31_3 C 0.5091(5) 0.8890(5) 0.71720(16) 0.054(3) Uani 1 1 d . . . . .
C32_3 C 0.5242(4) 0.9187(5) 0.73443(19) 0.058(3) Uani 1 1 d . . . . .
H32_3 H 0.546264 0.950763 0.733964 0.070 Uiso 1 1 calc R U . . .
C33_3 C 0.5112(5) 0.9073(6) 0.75138(14) 0.057(3) Uani 1 1 d . . . . .
H33_3 H 0.521546 0.930393 0.762622 0.068 Uiso 1 1 calc R U . . .
C34_3 C 0.4825(6) 0.8604(7) 0.75106(19) 0.084(5) Uani 1 1 d . U . . .
H34_3 H 0.472932 0.849456 0.763035 0.101 Uiso 1 1 calc R U . . .
C35_3 C 0.4646(5) 0.8253(5) 0.73544(18) 0.065(4) Uani 1 1 d . . . . .
H35_3 H 0.442439 0.793753 0.736714 0.078 Uiso 1 1 calc R U . . .
N36_3 N 0.4799(5) 0.8372(5) 0.71734(13) 0.071(3) Uani 1 1 d . . . . .
N1_4 N 0.9468(3) 0.7130(4) 0.66503(14) 0.054(2) Uani 1 1 d . . . . .
C2_4 C 0.9820(4) 0.7480(6) 0.67501(17) 0.058(3) Uani 1 1 d . . . . .
H2_4 H 0.978593 0.760110 0.687739 0.069 Uiso 1 1 calc R U . . .
C3_4 C 1.0221(5) 0.7666(5) 0.6675(2) 0.066(4) Uani 1 1 d . . . . .
H3_4 H 1.044903 0.791751 0.675000 0.079 Uiso 1 1 calc R U . . .
C4_4 C 1.0294(5) 0.7491(5) 0.64931(19) 0.058(3) Uani 1 1 d . . . . .
H4_4 H 1.057101 0.759615 0.643832 0.070 Uiso 1 1 calc R U . . .
C5_4 C 0.9915(4) 0.7139(5) 0.63954(15) 0.050(3) Uani 1 1 d . . . . .
H5_4 H 0.991932 0.702502 0.626512 0.060 Uiso 1 1 calc R U . . .
C6_4 C 0.9566(4) 0.6973(5) 0.64812(16) 0.053(3) Uani 1 1 d . . . . .
C7_4 C 0.9172(5) 0.6561(5) 0.63809(19) 0.059(3) Uani 1 1 d . . . . .
H7_4 H 0.917722 0.640544 0.625493 0.070 Uiso 1 1 calc R U . . .
N8_4 N 0.8844(4) 0.6443(4) 0.64764(14) 0.055(2) Uani 1 1 d . . . . .
N9_4 N 0.8436(3) 0.6177(3) 0.63623(11) 0.0388(19) Uani 1 1 d . . . . .
C10_4 C 0.8224(4) 0.6446(4) 0.61937(14) 0.039(2) Uani 1 1 d . . . . .
C11_4 C 0.7799(3) 0.6097(4) 0.60953(12) 0.0323(19) Uani 1 1 d . . . . .
C12_4 C 0.7526(4) 0.6397(4) 0.59338(13) 0.039(2) Uani 1 1 d . . . . .
H12_4 H 0.760457 0.679747 0.590075 0.046 Uiso 1 1 calc R U . . .
C13_4 C 0.7146(4) 0.6093(4) 0.58264(14) 0.039(2) Uani 1 1 d . . . . .
H13_4 H 0.695860 0.628422 0.571982 0.047 Uiso 1 1 calc R U . . .
C14_4 C 0.7042(3) 0.5482(4) 0.58803(12) 0.0328(19) Uani 1 1 d . . . . .
C15_4 C 0.6626(3) 0.5153(4) 0.57617(13) 0.038(2) Uani 1 1 d . . . . .
N16_4 N 0.6596(3) 0.4553(3) 0.58117(11) 0.0357(18) Uani 1 1 d . . . . .
C17_4 C 0.6880(4) 0.4251(4) 0.59501(15) 0.043(2) Uani 1 1 d . . . . .
C18_4 C 0.7263(4) 0.4574(4) 0.60823(12) 0.041(2) Uani 1 1 d . . . . .
C19_4 C 0.7535(4) 0.4294(5) 0.62235(17) 0.048(3) Uani 1 1 d . . . . .
H19_4 H 0.749824 0.387486 0.624643 0.058 Uiso 1 1 calc R U . . .
C20_4 C 0.7882(4) 0.4644(5) 0.63397(16) 0.046(2) Uani 1 1 d . . . . .
H20_4 H 0.806183 0.446193 0.644968 0.055 Uiso 1 1 calc R U . . .
C21_4 C 0.7971(3) 0.5246(5) 0.62988(15) 0.041(2) Uani 1 1 d . . . . .
C22_4 C 0.8361(4) 0.5563(5) 0.64199(14) 0.047(3) Uani 1 1 d . . . . .
C23_4 C 0.7700(3) 0.5544(4) 0.61527(12) 0.034(2) Uani 1 1 d . . . . .
C24_4 C 0.7312(3) 0.5184(4) 0.60352(11) 0.0278(18) Uani 1 1 d . . . . .
O25_4 O 0.8371(3) 0.6919(3) 0.61410(9) 0.0396(16) Uani 1 1 d . . . . .
O26_4 O 0.6358(3) 0.5414(4) 0.56368(10) 0.059(2) Uani 1 1 d . . . . .
O27_4 O 0.6868(3) 0.3678(3) 0.59574(12) 0.0521(19) Uani 1 1 d . . . . .
O28_4 O 0.8635(3) 0.5325(4) 0.65505(11) 0.060(2) Uani 1 1 d . . . . .
N29_4 N 0.6206(3) 0.4226(4) 0.56963(12) 0.046(2) Uani 1 1 d . . . . .
C30_4 C 0.6301(4) 0.4125(5) 0.55238(15) 0.051(3) Uani 1 1 d . . . . .
H30_4 H 0.657117 0.428012 0.547433 0.061 Uiso 1 1 calc R U . . .
C31_4 C 0.5927(4) 0.3730(5) 0.54122(13) 0.043(2) Uani 1 1 d . . . . .
C32_4 C 0.5938(4) 0.3586(6) 0.52162(17) 0.059(3) Uani 1 1 d . . . . .
H32_4 H 0.618171 0.373597 0.514895 0.071 Uiso 1 1 calc R U . . .
C33_4 C 0.5570(5) 0.3211(5) 0.51255(16) 0.058(3) Uani 1 1 d . . . . .
H33_4 H 0.558115 0.308886 0.499636 0.069 Uiso 1 1 calc R U . . .
C34_4 C 0.5185(4) 0.3007(5) 0.52167(16) 0.056(3) Uani 1 1 d . . . . .
H34_4 H 0.493233 0.276130 0.515570 0.067 Uiso 1 1 calc R U . . .
C35_4 C 0.5223(4) 0.3222(5) 0.54196(17) 0.053(3) Uani 1 1 d . . . . .
H35_4 H 0.498400 0.309397 0.549272 0.064 Uiso 1 1 calc R U . . .
N36_4 N 0.5563(3) 0.3575(4) 0.55053(12) 0.040(2) Uani 1 1 d . . . . .
N1_5 N 0.9292(3) 0.6093(4) 0.68424(12) 0.045(2) Uani 1 1 d D . . . .
C2_5 C 0.9728(5) 0.5925(6) 0.68199(15) 0.066(4) Uani 1 1 d D . . . .
H2_5 H 0.991014 0.620184 0.675672 0.079 Uiso 1 1 calc R U . . .
C3_5 C 0.9941(5) 0.5394(5) 0.68785(18) 0.064(3) Uani 1 1 d D . . . .
H3_5 H 1.026859 0.532962 0.686830 0.076 Uiso 1 1 calc R U . . .
C4_5 C 0.9676(5) 0.4942(6) 0.6954(2) 0.076(4) Uani 1 1 d D . . . .
H4_5 H 0.981535 0.455836 0.698721 0.091 Uiso 1 1 calc R U . . .
C5_5 C 0.9230(5) 0.5051(6) 0.6980(2) 0.071(4) Uani 1 1 d D . . . .
H5_5 H 0.904334 0.474581 0.702875 0.085 Uiso 1 1 calc R U . . .
C6_5 C 0.9024(4) 0.5661(5) 0.69313(14) 0.052(3) Uani 1 1 d D . . . .
C7_5 C 0.8583(4) 0.5838(5) 0.69382(16) 0.055(3) Uani 1 1 d D . . . .
H7_5 H 0.838325 0.559478 0.700462 0.066 Uiso 1 1 calc R U . . .
N8_5 N 0.8411(4) 0.6339(4) 0.68562(13) 0.053(2) Uani 1 1 d D . . . .
N9_5 N 0.7945(3) 0.6483(4) 0.68923(12) 0.049(2) Uani 1 1 d D . . . .
C10_5 C 0.7862(4) 0.6892(6) 0.70336(17) 0.063(3) Uani 1 1 d D . . . .
C11_5 C 0.7371(4) 0.7096(5) 0.70454(19) 0.062(3) Uani 1 1 d D . . . .
C12_5 C 0.7266(5) 0.7563(5) 0.71622(19) 0.062(3) Uani 1 1 d D . . . .
H12_5 H 0.751841 0.777974 0.723610 0.074 Uiso 1 1 calc R U . . .
C13_5 C 0.6807(5) 0.7718(6) 0.71732(16) 0.076(4) Uani 1 1 d D . . . .
H13_5 H 0.674661 0.804886 0.725242 0.091 Uiso 1 1 calc R U . . .
C14_5 C 0.6416(5) 0.7403(5) 0.70711(15) 0.066(4) Uani 1 1 d D . . . .
C15_5 C 0.5936(5) 0.7581(5) 0.71007(14) 0.056(3) Uani 1 1 d D . . . .
N16_5 N 0.5561(3) 0.7210(4) 0.69870(12) 0.048(2) Uani 1 1 d D . . . .
C17_5 C 0.5677(5) 0.6687(5) 0.68786(16) 0.059(3) Uani 1 1 d D . . . .
C18_5 C 0.6156(4) 0.6558(4) 0.68533(16) 0.054(3) Uani 1 1 d D . . . .
C19_5 C 0.6250(4) 0.6113(5) 0.67382(15) 0.056(3) Uani 1 1 d D . . . .
H19_5 H 0.598915 0.589590 0.666995 0.067 Uiso 1 1 calc R U . . .
C20_5 C 0.6713(4) 0.5946(5) 0.67116(17) 0.059(3) Uani 1 1 d D . . . .
H20_5 H 0.676663 0.559979 0.663742 0.071 Uiso 1 1 calc R U . . .
C21_5 C 0.7085(5) 0.6290(5) 0.67948(18) 0.064(3) Uani 1 1 d D . . . .
C22_5 C 0.7559(4) 0.6157(5) 0.67629(15) 0.056(3) Uani 1 1 d D . . . .
C23_5 C 0.6965(5) 0.6779(5) 0.69305(16) 0.056(3) Uani 1 1 d D . . . .
C24_5 C 0.6543(6) 0.6918(5) 0.69409(17) 0.074(4) Uani 1 1 d D . . . .
O25_5 O 0.8205(4) 0.7094(5) 0.71387(12) 0.082(3) Uani 1 1 d D . . . .
O26_5 O 0.5827(4) 0.7953(4) 0.71984(10) 0.068(3) Uani 1 1 d D . . . .
O27_5 O 0.5333(3) 0.6336(3) 0.68334(10) 0.057(2) Uani 1 1 d D . . . .
O28_5 O 0.7669(3) 0.5804(4) 0.66419(11) 0.060(2) Uani 1 1 d D . . . .
N29_5 N 0.5109(4) 0.7329(5) 0.70239(14) 0.060(3) Uani 1 1 d D . . . .
C30_5 C 0.4917(5) 0.6893(5) 0.71054(15) 0.065(4) Uani 1 1 d D . . . .
H30_5 H 0.510706 0.656754 0.716167 0.078 Uiso 1 1 calc R U . . .
C31_5 C 0.4416(5) 0.6902(6) 0.71105(19) 0.074(4) Uani 1 1 d D . . . .
C32_5 C 0.4173(7) 0.6460(7) 0.7193(3) 0.098(6) Uani 1 1 d D . . . .
H32_5 H 0.433611 0.611347 0.724906 0.118 Uiso 1 1 calc R U . . .
C33_5 C 0.3712(9) 0.6522(10) 0.7195(4) 0.161(12) Uani 1 1 d D . . . .
H33_5 H 0.354338 0.623410 0.725961 0.194 Uiso 1 1 calc R U . . .
C34_5 C 0.3476(8) 0.7003(9) 0.7103(4) 0.137(9) Uani 1 1 d D . . . .
H34_5 H 0.313867 0.702443 0.709611 0.165 Uiso 1 1 calc R U . . .
C35_5 C 0.3705(5) 0.7449(8) 0.7021(3) 0.109(6) Uani 1 1 d D . . . .
H35_5 H 0.352919 0.778058 0.696096 0.130 Uiso 1 1 calc R U . . .
N36_5 N 0.4185(4) 0.7422(5) 0.70242(16) 0.069(3) Uani 1 1 d D . . . .
N1_6 N 0.5976(3) 0.3150(3) 0.58855(12) 0.040(2) Uani 1 1 d . . . . .
C2_6 C 0.6102(4) 0.2688(5) 0.58007(17) 0.049(3) Uani 1 1 d . . . . .
H2_6 H 0.602855 0.267087 0.566428 0.059 Uiso 1 1 calc R U . . .
C3_6 C 0.6345(3) 0.2194(4) 0.58970(16) 0.042(2) Uani 1 1 d . . . . .
H3_6 H 0.642284 0.185459 0.582452 0.051 Uiso 1 1 calc R U . . .
C4_6 C 0.6474(5) 0.2194(5) 0.60988(18) 0.058(3) Uani 1 1 d . . . . .
H4_6 H 0.665635 0.188076 0.616640 0.069 Uiso 1 1 calc R U . . .
C5_6 C 0.6304(4) 0.2717(5) 0.61948(17) 0.054(3) Uani 1 1 d . . . . .
H5_6 H 0.635027 0.275320 0.633120 0.065 Uiso 1 1 calc R U . . .
C6_6 C 0.6066(4) 0.3168(4) 0.60743(15) 0.043(2) Uani 1 1 d . . . . .
C7_6 C 0.5905(4) 0.3710(4) 0.61702(14) 0.044(2) Uani 1 1 d . . . . .
H7_6 H 0.593730 0.375395 0.630617 0.053 Uiso 1 1 calc R U . . .
N8_6 N 0.5716(3) 0.4115(4) 0.60514(12) 0.040(2) Uani 1 1 d . . . . .
N9_6 N 0.5534(3) 0.4626(3) 0.61337(11) 0.0386(19) Uani 1 1 d D . . . .
C10_6 C 0.5111(3) 0.4557(4) 0.62098(14) 0.043(2) Uani 1 1 d D . . . .
C11_6 C 0.4940(3) 0.5118(4) 0.63103(14) 0.044(2) Uani 1 1 d D . . . .
C12_6 C 0.4543(4) 0.5060(5) 0.64069(15) 0.051(3) Uani 1 1 d D . . . .
H12_6 H 0.439511 0.467862 0.641687 0.061 Uiso 1 1 calc R U . . .
C13_6 C 0.4370(4) 0.5569(4) 0.64871(14) 0.047(3) Uani 1 1 d D . . . .
H13_6 H 0.408847 0.554119 0.654567 0.056 Uiso 1 1 calc R U . . .
C14_6 C 0.4592(4) 0.6096(5) 0.64836(16) 0.056(3) Uani 1 1 d D . . . .
C15_6 C 0.4415(4) 0.6612(5) 0.65873(16) 0.057(3) Uani 1 1 d D . . . .
N16_6 N 0.4654(3) 0.7135(4) 0.65708(13) 0.050(2) Uani 1 1 d D . . . .
C17_6 C 0.5062(4) 0.7247(5) 0.64693(17) 0.058(3) Uani 1 1 d D . . . .
C18_6 C 0.5248(4) 0.6711(4) 0.63823(14) 0.046(3) Uani 1 1 d D . . . .
C19_6 C 0.5668(4) 0.6775(4) 0.63158(14) 0.048(3) Uani 1 1 d D . . . .
H19_6 H 0.582333 0.715554 0.631644 0.058 Uiso 1 1 calc R U . . .
C20_6 C 0.5874(4) 0.6235(4) 0.62431(17) 0.053(3) Uani 1 1 d D . . . .
H20_6 H 0.617566 0.625942 0.619902 0.064 Uiso 1 1 calc R U . . .
C21_6 C 0.5638(3) 0.5685(4) 0.62368(14) 0.043(2) Uani 1 1 d D . . . .
C22_6 C 0.5847(3) 0.5154(4) 0.61579(14) 0.040(2) Uani 1 1 d D . . . .
C23_6 C 0.5202(4) 0.5649(4) 0.63155(15) 0.050(3) Uani 1 1 d D . . . .
C24_6 C 0.5009(3) 0.6165(4) 0.64010(12) 0.042(2) Uani 1 1 d D . . . .
O25_6 O 0.4906(3) 0.4070(3) 0.61994(12) 0.0516(19) Uani 1 1 d D . . . .
O26_6 O 0.4061(4) 0.6629(5) 0.66597(15) 0.085(3) Uani 1 1 d D . . . .
O27_6 O 0.5198(4) 0.7758(4) 0.64488(15) 0.077(3) Uani 1 1 d D . . . .
O28_6 O 0.6221(3) 0.5168(4) 0.61040(12) 0.061(2) Uani 1 1 d D . . . .
N29_6 N 0.4470(4) 0.7672(4) 0.66522(15) 0.056(2) Uani 1 1 d D . . . .
C30_6 C 0.4076(5) 0.7909(5) 0.65580(19) 0.055(3) Uani 1 1 d . . . . .
H30_6 H 0.393171 0.775888 0.643656 0.066 Uiso 1 1 calc R U . . .
C31_6 C 0.3881(5) 0.8404(6) 0.66502(19) 0.066(4) Uani 1 1 d . . . . .
C32_6 C 0.3520(6) 0.8704(7) 0.6573(2) 0.081(4) Uani 1 1 d . . . . .
H32_6 H 0.336106 0.856432 0.645248 0.097 Uiso 1 1 calc R U . . .
C33_6 C 0.3333(7) 0.9228(8) 0.6652(2) 0.098(6) Uani 1 1 d . . . . .
H33_6 H 0.309546 0.947901 0.658252 0.117 Uiso 1 1 calc R U . . .
C34_6 C 0.3530(6) 0.9333(6) 0.6836(2) 0.075(4) Uani 1 1 d . . . . .
H34_6 H 0.339562 0.962710 0.691088 0.090 Uiso 1 1 calc R U . . .
C35_6 C 0.3958(5) 0.8984(5) 0.69210(18) 0.061(3) Uani 1 1 d . . . . .
H35_6 H 0.410638 0.907980 0.704756 0.073 Uiso 1 1 calc R U . . .
N36_6 N 0.4127(5) 0.8573(5) 0.68323(17) 0.081(4) Uani 1 1 d . . . . .
Fe5 Fe 0.56527(4) 0.30002(5) 0.30350(2) 0.0291(3) Uani 1 1 d . . . . .
Fe8 Fe 0.40844(4) 0.43052(6) 0.45870(2) 0.0316(3) Uani 1 1 d . . . . .
Fe6 Fe 0.14034(4) 0.17986(5) 0.32085(2) 0.0282(3) Uani 1 1 d . . . . .
Fe7 Fe 0.47079(4) -0.11310(5) 0.41806(2) 0.0322(3) Uani 1 1 d . . . . .
N1_7 N 0.6089(3) 0.2445(4) 0.29359(13) 0.047(2) Uani 1 1 d . U . . .
C2_7 C 0.6558(4) 0.2485(5) 0.29369(18) 0.062(3) Uani 1 1 d . U . . .
H2_7 H 0.671476 0.283207 0.299529 0.074 Uiso 1 1 calc R U . . .
C3_7 C 0.6834(6) 0.2065(9) 0.2861(3) 0.099(5) Uani 1 1 d . U . . .
H3_7 H 0.717221 0.210177 0.288199 0.119 Uiso 1 1 calc R U . . .
C4_7 C 0.6623(6) 0.1589(8) 0.2753(3) 0.094(5) Uani 1 1 d . U . . .
H4_7 H 0.680127 0.131435 0.268706 0.113 Uiso 1 1 calc R U . . .
C5_7 C 0.6114(5) 0.1536(6) 0.27463(19) 0.065(3) Uani 1 1 d . U . . .
H5_7 H 0.594519 0.120797 0.268100 0.078 Uiso 1 1 calc R U . . .
C6_7 C 0.5880(3) 0.1961(4) 0.28346(14) 0.039(2) Uani 1 1 d . U . . .
C7_7 C 0.5368(4) 0.1915(4) 0.28411(14) 0.038(2) Uani 1 1 d . . . . .
H7_7 H 0.516546 0.161724 0.277452 0.046 Uiso 1 1 calc R U . . .
N8_7 N 0.5222(3) 0.2342(3) 0.29521(10) 0.0288(16) Uani 1 1 d . . . . .
N9_7 N 0.4710(2) 0.2226(3) 0.29713(10) 0.0284(15) Uani 1 1 d . . . . .
C10_7 C 0.4370(3) 0.2545(3) 0.28637(11) 0.0253(17) Uani 1 1 d . . . . .
C11_7 C 0.3865(3) 0.2393(3) 0.28827(12) 0.0265(17) Uani 1 1 d . . . . .
C12_7 C 0.3499(3) 0.2689(4) 0.27765(14) 0.0329(19) Uani 1 1 d . . . . .
H12_7 H 0.355925 0.300238 0.269069 0.039 Uiso 1 1 calc R U . . .
C13_7 C 0.3021(4) 0.2521(4) 0.27957(12) 0.036(2) Uani 1 1 d . . . . .
H13_7 H 0.276068 0.271121 0.271770 0.043 Uiso 1 1 calc R U . . .
C14_7 C 0.2937(3) 0.2092(3) 0.29249(10) 0.0239(16) Uani 1 1 d . . . . .
C15_7 C 0.2436(3) 0.1911(4) 0.29327(11) 0.0286(18) Uani 1 1 d . . . . .
N16_7 N 0.2383(2) 0.1469(3) 0.30749(10) 0.0251(14) Uani 1 1 d . . . . .
C17_7 C 0.2730(3) 0.1180(3) 0.31933(12) 0.0270(18) Uani 1 1 d . . . . .
C18_7 C 0.3234(2) 0.1324(3) 0.31624(10) 0.0183(14) Uani 1 1 d . . . . .
C19_7 C 0.3603(3) 0.0992(4) 0.32640(12) 0.0274(17) Uani 1 1 d . . . . .
H19_7 H 0.353883 0.070233 0.335682 0.033 Uiso 1 1 calc R U . . .
C20_7 C 0.4070(3) 0.1087(3) 0.32284(12) 0.0264(17) Uani 1 1 d . . . . .
H20_7 H 0.432073 0.082839 0.328397 0.032 Uiso 1 1 calc R U . . .
C21_7 C 0.4166(3) 0.1575(3) 0.31078(10) 0.0199(15) Uani 1 1 d . . . . .
C22_7 C 0.4664(3) 0.1672(3) 0.30696(11) 0.0206(15) Uani 1 1 d . U . . .
C23_7 C 0.3802(2) 0.1925(3) 0.30068(10) 0.0152(13) Uani 1 1 d . . . . .
C24_7 C 0.3297(3) 0.1773(3) 0.30362(11) 0.0207(15) Uani 1 1 d . . . . .
O25_7 O 0.4465(2) 0.2933(2) 0.27460(8) 0.0314(13) Uani 1 1 d . . . . .
O26_7 O 0.2103(2) 0.2088(3) 0.28189(10) 0.0390(15) Uani 1 1 d . . . . .
O27_7 O 0.2636(2) 0.0830(3) 0.33100(10) 0.0370(15) Uani 1 1 d . . . . .
O28_7 O 0.4990(2) 0.1351(3) 0.31349(9) 0.0332(14) Uani 1 1 d . . . . .
N29_7 N 0.1889(2) 0.1328(3) 0.30906(10) 0.0253(14) Uani 1 1 d . . . . .
C30_7 C 0.1774(4) 0.0824(4) 0.30147(13) 0.039(2) Uani 1 1 d . . . . .
H30_7 H 0.198060 0.058113 0.295132 0.047 Uiso 1 1 calc R U . . .
C31_7 C 0.1259(3) 0.0650(4) 0.30371(14) 0.041(2) Uani 1 1 d . . . . .
C32_7 C 0.1085(4) 0.0106(5) 0.29678(15) 0.051(3) Uani 1 1 d . . . . .
H32_7 H 0.127124 -0.016133 0.290327 0.062 Uiso 1 1 calc R U . . .
C33_7 C 0.0608(4) -0.0045(5) 0.29964(16) 0.048(3) Uani 1 1 d . . . . .
H33_7 H 0.047557 -0.042842 0.295828 0.057 Uiso 1 1 calc R U . . .
C34_7 C 0.0357(4) 0.0362(5) 0.30774(16) 0.055(3) Uani 1 1 d . . . . .
H34_7 H 0.003801 0.027375 0.309562 0.066 Uiso 1 1 calc R U . . .
C35_7 C 0.0563(3) 0.0938(4) 0.31380(15) 0.038(2) Uani 1 1 d . . . . .
H35_7 H 0.037898 0.123268 0.319243 0.046 Uiso 1 1 calc R U . . .
N36_7 N 0.1021(3) 0.1054(4) 0.31167(11) 0.0360(18) Uani 1 1 d . . . . .
N1_8 N 0.6191(3) 0.3532(3) 0.31269(11) 0.0332(17) Uani 1 1 d . . . . .
C2_8 C 0.6360(5) 0.4038(5) 0.30348(19) 0.059(3) Uani 1 1 d . . . . .
H2_8 H 0.621286 0.413432 0.290788 0.071 Uiso 1 1 calc R U . . .
C3_8 C 0.6701(4) 0.4375(5) 0.31137(18) 0.061(3) Uani 1 1 d . U . . .
H3_8 H 0.677919 0.473818 0.305305 0.073 Uiso 1 1 calc R U . . .
C4_8 C 0.6955(5) 0.4200(6) 0.3290(2) 0.066(4) Uani 1 1 d . . . . .
H4_8 H 0.724789 0.440073 0.333364 0.080 Uiso 1 1 calc R U . . .
C5_8 C 0.6811(4) 0.3761(5) 0.34045(18) 0.051(3) Uani 1 1 d . . . . .
H5_8 H 0.695993 0.368160 0.353243 0.061 Uiso 1 1 calc R U . . .
C6_8 C 0.6410(3) 0.3431(4) 0.33098(16) 0.039(2) Uani 1 1 d . . . . .
C7_8 C 0.6157(4) 0.2922(5) 0.33926(17) 0.054(3) Uani 1 1 d . . . . .
H7_8 H 0.626020 0.278050 0.351966 0.065 Uiso 1 1 calc R U . . .
N8_8 N 0.5822(3) 0.2700(3) 0.32956(11) 0.0320(16) Uani 1 1 d . . . . .
N9_8 N 0.5649(2) 0.2193(3) 0.33885(10) 0.0266(15) Uani 1 1 d . . . . .
C10_8 C 0.5907(3) 0.1637(4) 0.33815(15) 0.038(2) Uani 1 1 d . . . . .
C11_8 C 0.5705(3) 0.1108(3) 0.34671(12) 0.0240(16) Uani 1 1 d . . . . .
C12_8 C 0.5940(3) 0.0561(4) 0.34709(15) 0.036(2) Uani 1 1 d . . . . .
H12_8 H 0.621946 0.052410 0.341140 0.044 Uiso 1 1 calc R U . . .
C13_8 C 0.5766(3) 0.0047(3) 0.35638(12) 0.0274(18) Uani 1 1 d . . . . .
H13_8 H 0.593924 -0.032212 0.357084 0.033 Uiso 1 1 calc R U . . .
C14_8 C 0.5357(3) 0.0083(3) 0.36415(11) 0.0226(16) Uani 1 1 d . . . . .
C15_8 C 0.5191(3) -0.0437(4) 0.37383(11) 0.0286(18) Uani 1 1 d . . . . .
N16_8 N 0.4768(2) -0.0341(3) 0.38161(10) 0.0275(15) Uani 1 1 d . . . . .
C17_8 C 0.4499(3) 0.0162(4) 0.38042(13) 0.0293(18) Uani 1 1 d . . . . .
C18_8 C 0.4677(3) 0.0711(3) 0.37183(12) 0.0238(17) Uani 1 1 d . . . . .
C19_8 C 0.4444(3) 0.1244(3) 0.37202(11) 0.0249(17) Uani 1 1 d . . . . .
H19_8 H 0.415313 0.127112 0.377269 0.030 Uiso 1 1 calc R U . . .
C20_8 C 0.4638(3) 0.1751(3) 0.36437(13) 0.032(2) Uani 1 1 d . U . . .
H20_8 H 0.448571 0.213011 0.365303 0.038 Uiso 1 1 calc R U . . .
C21_8 C 0.5045(3) 0.1727(3) 0.35542(11) 0.0253(17) Uani 1 1 d . . . . .
C22_8 C 0.5261(3) 0.2272(3) 0.34827(12) 0.0307(19) Uani 1 1 d . . . . .
C23_8 C 0.5282(3) 0.1154(3) 0.35597(12) 0.0263(17) Uani 1 1 d . . . . .
C24_8 C 0.5109(3) 0.0649(3) 0.36398(10) 0.0206(15) Uani 1 1 d . . . . .
O25_8 O 0.6241(2) 0.1599(3) 0.32867(12) 0.0466(18) Uani 1 1 d . . . . .
O26_8 O 0.5406(2) -0.0897(3) 0.37590(9) 0.0309(13) Uani 1 1 d . U . . .
O27_8 O 0.4088(2) 0.0144(3) 0.38608(9) 0.0332(14) Uani 1 1 d . . . . .
O28_8 O 0.5098(3) 0.2771(3) 0.35010(11) 0.0452(18) Uani 1 1 d . . . . .
N29_8 N 0.4600(3) -0.0870(3) 0.39113(10) 0.0296(16) Uani 1 1 d . . . . .
C30_8 C 0.4404(3) -0.1260(4) 0.37898(15) 0.035(2) Uani 1 1 d . . . . .
H30_8 H 0.436392 -0.117989 0.365539 0.042 Uiso 1 1 calc R U . . .
C31_8 C 0.4249(3) -0.1819(4) 0.38617(13) 0.033(2) Uani 1 1 d . . . . .
C32_8 C 0.4005(4) -0.2277(4) 0.37655(17) 0.046(3) Uani 1 1 d . . . . .
H32_8 H 0.393969 -0.227214 0.362881 0.055 Uiso 1 1 calc R U . . .
C33_8 C 0.3856(5) -0.2743(5) 0.3866(2) 0.063(3) Uani 1 1 d . . . . .
H33_8 H 0.368738 -0.306497 0.379729 0.076 Uiso 1 1 calc R U . . .
C34_8 C 0.3937(5) -0.2768(5) 0.4057(2) 0.069(4) Uani 1 1 d . . . . .
H34_8 H 0.381215 -0.309443 0.412192 0.083 Uiso 1 1 calc R U . . .
C35_8 C 0.4203(4) -0.2319(4) 0.41621(17) 0.045(2) Uani 1 1 d . . . . .
H35_8 H 0.427260 -0.235049 0.429838 0.054 Uiso 1 1 calc R U . . .
N36_8 N 0.4369(3) -0.1822(3) 0.40684(12) 0.0370(18) Uani 1 1 d . . . . .
N1_9 N 0.5507(3) 0.3423(3) 0.27771(11) 0.0312(16) Uani 1 1 d . . . . .
C2_9 C 0.5647(5) 0.3271(5) 0.26225(14) 0.055(3) Uani 1 1 d . . . . .
H2_9 H 0.584449 0.292290 0.262543 0.066 Uiso 1 1 calc R U . . .
C3_9 C 0.5537(4) 0.3570(5) 0.24457(14) 0.045(2) Uani 1 1 d . . . . .
H3_9 H 0.566083 0.344278 0.233342 0.054 Uiso 1 1 calc R U . . .
C4_9 C 0.5235(4) 0.4064(5) 0.24447(16) 0.051(3) Uani 1 1 d . . . . .
H4_9 H 0.515189 0.428682 0.232904 0.061 Uiso 1 1 calc R U . . .
C5_9 C 0.5044(4) 0.4246(4) 0.26177(11) 0.042(3) Uani 1 1 d . . . . .
H5_9 H 0.484022 0.458375 0.262484 0.051 Uiso 1 1 calc R U . . .
C6_9 C 0.5200(3) 0.3859(4) 0.27727(12) 0.035(2) Uani 1 1 d . . . . .
C7_9 C 0.5027(3) 0.3976(4) 0.29574(12) 0.0306(19) Uani 1 1 d . . . . .
H7_9 H 0.480526 0.428860 0.297200 0.037 Uiso 1 1 calc R U . . .
N8_9 N 0.5200(2) 0.3615(3) 0.31019(9) 0.0238(14) Uani 1 1 d . . . . .
N9_9 N 0.5008(3) 0.3784(3) 0.32730(9) 0.0242(14) Uani 1 1 d . . . . .
C10_9 C 0.5320(3) 0.4074(3) 0.34102(11) 0.0245(16) Uani 1 1 d . U . . .
C11_9 C 0.5176(3) 0.4197(3) 0.35987(12) 0.0260(17) Uani 1 1 d . U . . .
C12_9 C 0.5463(3) 0.4432(4) 0.37491(12) 0.0317(19) Uani 1 1 d . . . . .
H12_9 H 0.578239 0.451972 0.373082 0.038 Uiso 1 1 calc R U . . .
C13_9 C 0.5338(3) 0.4561(4) 0.39307(14) 0.037(2) Uani 1 1 d . . . . .
H13_9 H 0.556189 0.470743 0.403420 0.045 Uiso 1 1 calc R U . . .
C14_9 C 0.4846(3) 0.4455(3) 0.39498(12) 0.0249(16) Uani 1 1 d . U . . .
C15_9 C 0.4662(3) 0.4643(4) 0.41356(13) 0.037(2) Uani 1 1 d . . . . .
N16_9 N 0.4200(3) 0.4459(3) 0.41499(11) 0.0300(16) Uani 1 1 d . . . . .
C17_9 C 0.3881(3) 0.4274(3) 0.39984(12) 0.0243(17) Uani 1 1 d . . . . .
C18_9 C 0.4033(3) 0.4105(3) 0.38153(12) 0.0239(16) Uani 1 1 d . . . . .
C19_9 C 0.3739(3) 0.3851(4) 0.36602(13) 0.0297(18) Uani 1 1 d . . . . .
H19_9 H 0.341206 0.378484 0.367117 0.036 Uiso 1 1 calc R U . . .
C20_9 C 0.3892(3) 0.3701(4) 0.35000(13) 0.035(2) Uani 1 1 d . . . . .
H20_9 H 0.367079 0.353736 0.339833 0.042 Uiso 1 1 calc R U . . .
C21_9 C 0.4381(3) 0.3770(3) 0.34707(12) 0.0215(16) Uani 1 1 d . . . . .
C22_9 C 0.4563(3) 0.3592(4) 0.32940(13) 0.033(2) Uani 1 1 d . . . . .
C23_9 C 0.4685(3) 0.4030(3) 0.36207(13) 0.0261(17) Uani 1 1 d . . . . .
C24_9 C 0.4528(3) 0.4199(4) 0.37939(12) 0.0280(18) Uani 1 1 d . . . . .
O25_9 O 0.5714(2) 0.4286(3) 0.33767(9) 0.0402(16) Uani 1 1 d . . . . .
O26_9 O 0.4906(3) 0.4929(3) 0.42634(11) 0.052(2) Uani 1 1 d . . . . .
O27_9 O 0.3430(2) 0.4271(3) 0.40081(9) 0.0348(14) Uani 1 1 d . . . . .
O28_9 O 0.4313(2) 0.3349(3) 0.31610(9) 0.0371(15) Uani 1 1 d . . . . .
N29_9 N 0.4018(3) 0.4650(3) 0.43199(10) 0.0280(15) Uani 1 1 d . U . . .
C30_9 C 0.3720(3) 0.5115(4) 0.42910(14) 0.0352(19) Uani 1 1 d . U . . .
H30_9 H 0.367170 0.532360 0.417139 0.042 Uiso 1 1 calc R U . . .
C31_9 C 0.3482(4) 0.5285(4) 0.44426(15) 0.041(2) Uani 1 1 d . U . . .
C32_9 C 0.3161(5) 0.5747(5) 0.44317(17) 0.056(3) Uani 1 1 d . U . . .
H32_9 H 0.310548 0.599883 0.432111 0.067 Uiso 1 1 calc R U . . .
C33_9 C 0.2906(5) 0.5841(8) 0.4594(2) 0.083(5) Uani 1 1 d . U . . .
H33_9 H 0.265637 0.613106 0.458500 0.100 Uiso 1 1 calc R U . . .
C34_9 C 0.3017(4) 0.5527(6) 0.47520(18) 0.056(3) Uani 1 1 d . U . . .
H34_9 H 0.289232 0.562727 0.486661 0.067 Uiso 1 1 calc R U . . .
C35_9 C 0.3343(4) 0.5012(5) 0.47453(14) 0.046(2) Uani 1 1 d . U . . .
H35_9 H 0.337832 0.473933 0.485110 0.055 Uiso 1 1 calc R U . . .
N36_9 N 0.3580(3) 0.4904(4) 0.46099(12) 0.0440(19) Uani 1 1 d . U . . .
N1_10 N 0.0834(3) 0.2170(3) 0.32986(10) 0.0334(17) Uani 1 1 d D . . . .
C2_10 C 0.0513(3) 0.2547(4) 0.32045(15) 0.039(2) Uani 1 1 d D . . . .
H2_10 H 0.056828 0.270833 0.308421 0.047 Uiso 1 1 calc R U . . .
C3_10 C 0.0100(3) 0.2711(4) 0.32775(14) 0.041(2) Uani 1 1 d D . . . .
H3_10 H -0.012989 0.296803 0.320655 0.049 Uiso 1 1 calc R U . . .
C4_10 C 0.0034(4) 0.2495(5) 0.34515(15) 0.046(3) Uani 1 1 d D . . . .
H4_10 H -0.025066 0.260422 0.350013 0.055 Uiso 1 1 calc R U . . .
C5_10 C 0.0348(3) 0.2132(4) 0.35606(15) 0.038(2) Uani 1 1 d D . . . .
H5_10 H 0.028804 0.199287 0.368291 0.046 Uiso 1 1 calc R U . . .
C6_10 C 0.0791(3) 0.1957(3) 0.34840(12) 0.0267(17) Uani 1 1 d D . . . .
C7_10 C 0.1159(3) 0.1614(3) 0.35751(11) 0.0217(16) Uani 1 1 d D U . . .
H7_10 H 0.115896 0.147396 0.370309 0.026 Uiso 1 1 calc R U . . .
N8_10 N 0.1508(2) 0.1487(3) 0.34805(9) 0.0206(13) Uani 1 1 d D . . . .
N9_10 N 0.1887(2) 0.1143(3) 0.35835(10) 0.0248(14) Uani 1 1 d D . . . .
C10_10 C 0.1957(3) 0.0552(3) 0.35323(12) 0.0271(18) Uani 1 1 d D . . . .
C11_10 C 0.2349(3) 0.0221(3) 0.36496(12) 0.0276(18) Uani 1 1 d D . . . .
C12_10 C 0.2438(3) -0.0377(4) 0.36091(14) 0.035(2) Uani 1 1 d D . . . .
H12_10 H 0.226100 -0.057276 0.350120 0.042 Uiso 1 1 calc R U . . .
C13_10 C 0.2785(3) -0.0679(4) 0.37271(14) 0.035(2) Uani 1 1 d D . . . .
H13_10 H 0.283609 -0.109368 0.370168 0.042 Uiso 1 1 calc R U . . .
C14_10 C 0.3073(3) -0.0402(3) 0.38865(13) 0.0274(18) Uani 1 1 d D . . . .
C15_10 C 0.3416(3) -0.0792(4) 0.40106(14) 0.032(2) Uani 1 1 d D . . . .
N16_10 N 0.3727(2) -0.0451(3) 0.41517(11) 0.0327(17) Uani 1 1 d D . . . .
C17_10 C 0.3674(3) 0.0182(4) 0.41926(13) 0.035(2) Uani 1 1 d D . . . .
C18_10 C 0.3285(3) 0.0501(4) 0.40781(13) 0.035(2) Uani 1 1 d D . . . .
C19_10 C 0.3184(3) 0.1059(4) 0.41222(11) 0.0295(18) Uani 1 1 d D . . . .
H19_10 H 0.338548 0.125712 0.422332 0.035 Uiso 1 1 calc R U . . .
C20_10 C 0.2787(3) 0.1375(4) 0.40244(12) 0.0305(19) Uani 1 1 d D U . . .
H20_10 H 0.270873 0.176301 0.406890 0.037 Uiso 1 1 calc R U . . .
C21_10 C 0.2518(3) 0.1133(3) 0.38692(13) 0.0307(19) Uani 1 1 d D . . . .
C22_10 C 0.2122(3) 0.1438(4) 0.37645(11) 0.0272(18) Uani 1 1 d D . . . .
C23_10 C 0.2637(3) 0.0500(3) 0.38217(12) 0.0279(18) Uani 1 1 d D . . . .
C24_10 C 0.2978(3) 0.0232(4) 0.39226(15) 0.038(2) Uani 1 1 d D . . . .
O25_10 O 0.16934(19) 0.0340(2) 0.34009(8) 0.0253(12) Uani 1 1 d D . . . .
O26_10 O 0.3465(3) -0.1302(3) 0.39966(11) 0.0484(18) Uani 1 1 d D . . . .
O27_10 O 0.3963(2) 0.0398(3) 0.43205(10) 0.0408(16) Uani 1 1 d D . . . .
O28_10 O 0.1960(2) 0.1898(3) 0.38168(9) 0.0303(13) Uani 1 1 d D . . . .
N29_10 N 0.4105(3) -0.0786(3) 0.42515(10) 0.0314(17) Uani 1 1 d D U . . .
C30_10 C 0.4041(4) -0.0926(4) 0.44278(14) 0.039(2) Uani 1 1 d D . . . .
H30_10 H 0.376045 -0.080369 0.447672 0.047 Uiso 1 1 calc R U . . .
C31_10 C 0.4396(4) -0.1259(5) 0.45427(16) 0.052(3) Uani 1 1 d D . . . .
C32_10 C 0.4367(4) -0.1434(5) 0.47287(15) 0.051(3) Uani 1 1 d D . . . .
H32_10 H 0.409268 -0.133064 0.478562 0.062 Uiso 1 1 calc R U . . .
C33_10 C 0.4720(4) -0.1748(5) 0.48295(16) 0.052(3) Uani 1 1 d D . . . .
H33_10 H 0.472772 -0.183045 0.496290 0.062 Uiso 1 1 calc R U . . .
C34_10 C 0.5068(4) -0.1943(4) 0.47292(15) 0.042(2) Uani 1 1 d D . . . .
H34_10 H 0.530670 -0.219999 0.479463 0.051 Uiso 1 1 calc R U . . .
C35_10 C 0.5100(4) -0.1804(4) 0.45497(14) 0.043(2) Uani 1 1 d D . . . .
H35_10 H 0.536485 -0.194331 0.449252 0.052 Uiso 1 1 calc R U . . .
N36_10 N 0.4757(3) -0.1463(3) 0.44452(11) 0.0411(19) Uani 1 1 d D . . . .
N1_11 N 0.1251(2) 0.2246(3) 0.29624(11) 0.0321(16) Uani 1 1 d . . . . .
C2_11 C 0.1008(3) 0.2065(5) 0.27919(13) 0.037(2) Uani 1 1 d . . . . .
H2_11 H 0.088883 0.166358 0.277655 0.044 Uiso 1 1 calc R U . . .
C3_11 C 0.0935(4) 0.2458(5) 0.26437(14) 0.045(2) Uani 1 1 d . . . . .
H3_11 H 0.075859 0.231433 0.252707 0.054 Uiso 1 1 calc R U . . .
C4_11 C 0.1093(3) 0.3053(4) 0.26443(12) 0.0338(19) Uani 1 1 d . . . . .
H4_11 H 0.101539 0.331700 0.253747 0.041 Uiso 1 1 calc R U . . .
C5_11 C 0.1377(4) 0.3232(5) 0.28171(16) 0.053(3) Uani 1 1 d . . . . .
H5_11 H 0.153606 0.361106 0.282729 0.064 Uiso 1 1 calc R U . . .
C6_11 C 0.1416(3) 0.2836(4) 0.29714(12) 0.0298(18) Uani 1 1 d . . . . .
C7_11 C 0.1716(3) 0.2970(4) 0.31585(12) 0.0314(19) Uani 1 1 d . . . . .
H7_11 H 0.186175 0.335341 0.318539 0.038 Uiso 1 1 calc R U . . .
N8_11 N 0.1764(2) 0.2547(3) 0.32791(9) 0.0248(14) Uani 1 1 d . . . . .
N9_11 N 0.2039(3) 0.2700(3) 0.34577(10) 0.0286(16) Uani 1 1 d . . . . .
C10_11 C 0.1792(3) 0.3073(4) 0.35755(12) 0.0266(17) Uani 1 1 d . . . . .
C11_11 C 0.2067(3) 0.3235(4) 0.37683(14) 0.034(2) Uani 1 1 d . . . . .
C12_11 C 0.1856(4) 0.3583(5) 0.38962(15) 0.043(2) Uani 1 1 d . . . . .
H12_11 H 0.153569 0.371967 0.386569 0.051 Uiso 1 1 calc R U . . .
C13_11 C 0.2125(3) 0.3722(4) 0.40680(14) 0.037(2) Uani 1 1 d . . . . .
H13_11 H 0.198205 0.396344 0.415585 0.044 Uiso 1 1 calc R U . . .
C14_11 C 0.2563(3) 0.3548(4) 0.41202(12) 0.0306(18) Uani 1 1 d . . . . .
C15_11 C 0.2868(4) 0.3711(4) 0.43136(13) 0.035(2) Uani 1 1 d . . . . .
N16_11 N 0.3313(3) 0.3539(3) 0.43513(10) 0.0340(17) Uani 1 1 d . . . . .
C17_11 C 0.3557(3) 0.3096(4) 0.42398(13) 0.0326(19) Uani 1 1 d . . . . .
C18_11 C 0.3253(3) 0.2943(3) 0.40486(12) 0.0298(19) Uani 1 1 d . . . . .
C19_11 C 0.3490(3) 0.2598(3) 0.39248(11) 0.0217(16) Uani 1 1 d . U . . .
H19_11 H 0.380638 0.245426 0.396242 0.026 Uiso 1 1 calc R U . . .
C20_11 C 0.3226(3) 0.2471(3) 0.37353(12) 0.0236(17) Uani 1 1 d . . . . .
H20_11 H 0.337502 0.224993 0.364418 0.028 Uiso 1 1 calc R U . . .
C21_11 C 0.2778(3) 0.2661(3) 0.36882(11) 0.0236(16) Uani 1 1 d . . . . .
C22_11 C 0.2500(3) 0.2520(3) 0.34949(11) 0.0224(16) Uani 1 1 d . . . . .
C23_11 C 0.2531(3) 0.3029(3) 0.38153(11) 0.0266(17) Uani 1 1 d . . . . .
C24_11 C 0.2808(3) 0.3159(4) 0.39919(12) 0.0265(17) Uani 1 1 d . . . . .
O25_11 O 0.1384(3) 0.3221(3) 0.35276(10) 0.0448(17) Uani 1 1 d . . . . .
O26_11 O 0.2695(3) 0.4065(3) 0.44289(10) 0.0437(16) Uani 1 1 d . . . . .
O27_11 O 0.3916(3) 0.2878(3) 0.42984(10) 0.0453(17) Uani 1 1 d . . . . .
O28_11 O 0.2674(3) 0.2236(3) 0.33776(10) 0.0438(17) Uani 1 1 d . . . . .
N29_11 N 0.3604(3) 0.3689(3) 0.45302(11) 0.0328(17) Uani 1 1 d . U . . .
C30_11 C 0.3462(3) 0.3407(4) 0.46875(13) 0.036(2) Uani 1 1 d . . . . .
H30_11 H 0.321871 0.310739 0.467409 0.043 Uiso 1 1 calc R U . . .
C31_11 C 0.3692(3) 0.3584(4) 0.48655(14) 0.039(2) Uani 1 1 d . . . . .
C32_11 C 0.3608(4) 0.3334(4) 0.50341(13) 0.038(2) Uani 1 1 d . . . . .
H32_11 H 0.338743 0.301266 0.503912 0.046 Uiso 1 1 calc R U . . .
C33_11 C 0.3879(4) 0.3594(5) 0.52064(15) 0.048(3) Uani 1 1 d . . . . .
H33_11 H 0.379517 0.349198 0.532867 0.058 Uiso 1 1 calc R U . . .
C34_11 C 0.4240(5) 0.3969(4) 0.51983(14) 0.048(3) Uani 1 1 d . . . . .
H34_11 H 0.445393 0.406393 0.531173 0.058 Uiso 1 1 calc R U . . .
C35_11 C 0.4309(4) 0.4240(4) 0.50115(15) 0.045(3) Uani 1 1 d . . . . .
H35_11 H 0.452689 0.456298 0.500561 0.055 Uiso 1 1 calc R U . . .
N36_11 N 0.4053(3) 0.4016(4) 0.48495(11) 0.0374(18) Uani 1 1 d . . . . .
N1_12 N 0.5316(3) -0.1531(3) 0.41505(11) 0.0337(17) Uani 1 1 d . . . . .
C2_12 C 0.5399(4) -0.2078(4) 0.40829(14) 0.039(2) Uani 1 1 d . . . . .
H2_12 H 0.513693 -0.232286 0.402959 0.046 Uiso 1 1 calc R U . . .
C3_12 C 0.5873(4) -0.2302(4) 0.40889(15) 0.043(2) Uani 1 1 d . . . . .
H3_12 H 0.592367 -0.270548 0.405005 0.051 Uiso 1 1 calc R U . . .
C4_12 C 0.6245(3) -0.1947(4) 0.41489(14) 0.039(2) Uani 1 1 d . . . . .
H4_12 H 0.656189 -0.208033 0.414428 0.047 Uiso 1 1 calc R U . . .
C5_12 C 0.6160(3) -0.1394(4) 0.42162(12) 0.035(2) Uani 1 1 d . U . . .
H5_12 H 0.642433 -0.114677 0.426599 0.042 Uiso 1 1 calc R U . . .
C6_12 C 0.5715(4) -0.1177(4) 0.42156(14) 0.039(2) Uani 1 1 d . U . . .
C7_12 C 0.5597(4) -0.0622(5) 0.42704(16) 0.046(2) Uani 1 1 d . . . . .
H7_12 H 0.584287 -0.034043 0.431329 0.055 Uiso 1 1 calc R U . . .
N8_12 N 0.5147(3) -0.0459(3) 0.42658(11) 0.0351(18) Uani 1 1 d . . . . .
N9_12 N 0.5064(3) 0.0169(3) 0.43108(10) 0.0314(17) Uani 1 1 d . . . . .
C10_12 C 0.4939(4) 0.0241(4) 0.44899(14) 0.039(2) Uani 1 1 d . . . . .
C11_12 C 0.4842(3) 0.0902(4) 0.45294(13) 0.035(2) Uani 1 1 d . . . . .
C12_12 C 0.4647(3) 0.1038(4) 0.46904(12) 0.0320(19) Uani 1 1 d . . . . .
H12_12 H 0.455747 0.072639 0.477103 0.038 Uiso 1 1 calc R U . . .
C13_12 C 0.4580(3) 0.1664(4) 0.47364(13) 0.0337(19) Uani 1 1 d . . . . .
H13_12 H 0.446268 0.175857 0.485307 0.040 Uiso 1 1 calc R U . . .
C14_12 C 0.4683(3) 0.2146(4) 0.46142(12) 0.032(2) Uani 1 1 d . . . . .
C15_12 C 0.4624(3) 0.2770(4) 0.46678(11) 0.032(2) Uani 1 1 d . . . . .
N16_12 N 0.4745(3) 0.3206(3) 0.45334(9) 0.0285(15) Uani 1 1 d . . . . .
C17_12 C 0.4887(3) 0.3075(4) 0.43545(11) 0.033(2) Uani 1 1 d . . . . .
C18_12 C 0.4958(3) 0.2443(4) 0.43136(11) 0.0298(18) Uani 1 1 d . . . . .
C19_12 C 0.5163(3) 0.2271(4) 0.41507(13) 0.038(2) Uani 1 1 d . . . . .
H19_12 H 0.525559 0.257696 0.406852 0.046 Uiso 1 1 calc R U . . .
C20_12 C 0.5232(3) 0.1682(4) 0.41069(12) 0.0319(19) Uani 1 1 d . . . . .
H20_12 H 0.536657 0.157890 0.399461 0.038 Uiso 1 1 calc R U . . .
C21_12 C 0.5103(4) 0.1226(4) 0.42295(12) 0.038(2) Uani 1 1 d . . . . .
C22_12 C 0.5232(3) 0.0588(4) 0.41934(12) 0.0314(19) Uani 1 1 d . . . . .
C23_12 C 0.4924(3) 0.1347(4) 0.44024(12) 0.035(2) Uani 1 1 d . . . . .
C24_12 C 0.4861(3) 0.1968(4) 0.44383(13) 0.034(2) Uani 1 1 d . . . . .
O25_12 O 0.4897(3) -0.0146(3) 0.46014(9) 0.0465(17) Uani 1 1 d . . . . .
O26_12 O 0.4529(3) 0.2922(3) 0.48221(9) 0.0432(17) Uani 1 1 d . . . . .
O27_12 O 0.4967(3) 0.3504(3) 0.42504(10) 0.0474(17) Uani 1 1 d . . . . .
O28_12 O 0.5452(2) 0.0435(3) 0.40576(9) 0.0352(14) Uani 1 1 d . . . . .
N29_12 N 0.4683(3) 0.3810(3) 0.45822(9) 0.0282(15) Uani 1 1 d . . . . .
C30_12 C 0.5048(4) 0.4128(5) 0.46284(14) 0.043(2) Uani 1 1 d . . . . .
H30_12 H 0.535123 0.394581 0.462560 0.052 Uiso 1 1 calc R U . . .
C31_12 C 0.5039(3) 0.4710(4) 0.46814(14) 0.038(2) Uani 1 1 d . . . . .
C32_12 C 0.5478(4) 0.5071(6) 0.47395(16) 0.056(3) Uani 1 1 d . . . . .
H32_12 H 0.579285 0.491301 0.474972 0.067 Uiso 1 1 calc R U . . .
C33_12 C 0.5370(4) 0.5683(4) 0.47778(16) 0.051(3) Uani 1 1 d . U . . .
H33_12 H 0.562681 0.595863 0.480992 0.061 Uiso 1 1 calc R U . . .
C34_12 C 0.4891(5) 0.5902(5) 0.47702(18) 0.062(3) Uani 1 1 d . . . . .
H34_12 H 0.483659 0.631513 0.479671 0.074 Uiso 1 1 calc R U . . .
C35_12 C 0.4511(4) 0.5517(5) 0.47246(18) 0.059(3) Uani 1 1 d . . . . .
H35_12 H 0.419596 0.566148 0.472755 0.071 Uiso 1 1 calc R U . . .
N36_12 N 0.4577(3) 0.4929(4) 0.46751(13) 0.051(2) Uani 1 1 d . U . . .
S1_21 S 0.26115(9) 0.20708(11) 0.45326(4) 0.0411(6) Uani 1 1 d D U . . .
O2_21 O 0.2482(3) 0.2532(3) 0.46588(11) 0.060(2) Uani 1 1 d D U . . .
O3_21 O 0.2256(3) 0.1631(3) 0.44502(10) 0.0545(19) Uani 1 1 d D U . . .
O4_21 O 0.2916(3) 0.2288(3) 0.43996(10) 0.0516(19) Uani 1 1 d D U . . .
C5_21 C 0.3023(3) 0.1621(4) 0.46931(12) 0.057(3) Uani 1 1 d D U . . .
F6_21 F 0.3218(3) 0.1169(4) 0.45896(11) 0.091(3) Uani 1 1 d D U . . .
F7_21 F 0.3387(3) 0.1930(4) 0.47786(12) 0.083(2) Uani 1 1 d D U . . .
F8_21 F 0.2808(3) 0.1322(4) 0.48186(11) 0.087(3) Uani 1 1 d D U . . .
S1_22 S 0.41594(12) 0.92923(15) 0.32748(4) 0.0588(7) Uani 1 1 d . U . . .
O2_22 O 0.4154(4) 0.9547(6) 0.30886(14) 0.088(3) Uani 1 1 d . U . . .
O3_22 O 0.4454(4) 0.8796(5) 0.33152(15) 0.086(3) Uani 1 1 d . U . . .
O4_22 O 0.4258(5) 0.9720(5) 0.34158(16) 0.097(3) Uani 1 1 d . U . . .
C5_22 C 0.3571(5) 0.9027(6) 0.3285(2) 0.070(3) Uani 1 1 d . U . . .
F6_22 F 0.3516(4) 0.8746(4) 0.34487(13) 0.099(3) Uani 1 1 d . U . . .
F7_22 F 0.3258(3) 0.9536(5) 0.32366(17) 0.117(4) Uani 1 1 d . U . . .
F8_22 F 0.3429(4) 0.8606(5) 0.31362(15) 0.116(3) Uani 1 1 d . U . . .
S1_23 S 0.61735(15) 0.4251(2) 0.66871(5) 0.0814(12) Uani 1 1 d . U . . .
O2_23 O 0.6104(4) 0.4719(4) 0.65357(13) 0.083(3) Uani 1 1 d . U . . .
O3_23 O 0.6209(6) 0.4480(9) 0.68817(17) 0.148(6) Uani 1 1 d . U . . .
O4_23 O 0.5952(5) 0.3716(7) 0.6643(2) 0.123(4) Uani 1 1 d . U . . .
C5_23 C 0.6795(7) 0.4057(8) 0.6686(3) 0.091(4) Uani 1 1 d . U . . .
F6_23 F 0.6962(4) 0.3685(5) 0.68101(19) 0.124(4) Uani 1 1 d . U . . .
F7_23 F 0.6808(4) 0.3826(6) 0.6508(2) 0.135(4) Uani 1 1 d . U . . .
F8_23 F 0.7086(4) 0.4469(4) 0.66882(16) 0.104(3) Uani 1 1 d . U . . .
S1_24 S 0.62962(18) 0.0710(3) 0.46854(6) 0.1108(17) Uani 1 1 d D U . . .
O2_24 O 0.5994(6) 0.0970(8) 0.4821(2) 0.212(8) Uani 1 1 d D U . . .
O3_24 O 0.6718(4) 0.0415(6) 0.47803(17) 0.160(5) Uani 1 1 d D U . . .
O4_24 O 0.6043(4) 0.0435(5) 0.45271(14) 0.106(4) Uani 1 1 d D U . . .
C5_24 C 0.6497(4) 0.1375(5) 0.45784(18) 0.104(4) Uani 1 1 d D U . . .
F6_24 F 0.6806(4) 0.1196(4) 0.44531(15) 0.110(3) Uani 1 1 d D U . . .
F7_24 F 0.6145(5) 0.1661(4) 0.4469(2) 0.182(6) Uani 1 1 d D U . . .
F8_24 F 0.6749(4) 0.1756(5) 0.46893(15) 0.132(4) Uani 1 1 d D U . . .
S1_25 S 0.76986(11) 0.70683(13) 0.54239(4) 0.0497(7) Uani 1 1 d . U . . .
O2_25 O 0.7828(4) 0.7503(5) 0.52849(15) 0.081(3) Uani 1 1 d . U . . .
O3_25 O 0.8088(3) 0.6706(4) 0.54977(14) 0.069(2) Uani 1 1 d . U . . .
O4_25 O 0.7411(3) 0.7298(4) 0.55625(10) 0.060(2) Uani 1 1 d . U . . .
C5_25 C 0.7289(5) 0.6563(6) 0.52740(17) 0.062(3) Uani 1 1 d . U . . .
F6_25 F 0.7130(3) 0.6144(3) 0.53579(12) 0.076(2) Uani 1 1 d . U . . .
F7_25 F 0.6914(3) 0.6903(5) 0.51780(12) 0.098(3) Uani 1 1 d . U . . .
F8_25 F 0.7508(3) 0.6357(4) 0.51242(10) 0.073(2) Uani 1 1 d . U . . .
S1_26 S 0.26124(8) 0.42308(10) 0.32757(4) 0.0417(6) Uani 1 1 d . U . . .
O2_26 O 0.2093(2) 0.4302(3) 0.32286(13) 0.057(2) Uani 1 1 d . U . . .
O3_26 O 0.2860(3) 0.4727(3) 0.33507(16) 0.072(3) Uani 1 1 d . U . . .
O4_26 O 0.2758(2) 0.3673(3) 0.33759(12) 0.0505(18) Uani 1 1 d . U . . .
C5_26 C 0.2772(6) 0.4099(7) 0.3032(2) 0.074(3) Uani 1 1 d . U . . .
F6_26 F 0.3194(3) 0.3964(4) 0.30339(15) 0.097(3) Uani 1 1 d . U . . .
F7_26 F 0.2526(4) 0.3625(4) 0.29506(13) 0.096(3) Uani 1 1 d . U . . .
F8_26 F 0.2654(5) 0.4537(5) 0.29160(13) 0.120(3) Uani 1 1 d . U . . .
S1_27 S 0.39849(18) 0.74136(16) 0.60436(5) 0.0912(11) Uani 1 1 d . U . . .
O2_27 O 0.4366(4) 0.7260(4) 0.61310(10) 0.080(3) Uani 1 1 d . U . . .
O3_27 O 0.3860(5) 0.7138(4) 0.58613(15) 0.106(3) Uani 1 1 d . U . . .
O4_27 O 0.3593(5) 0.7298(7) 0.61710(15) 0.126(4) Uani 1 1 d . U . . .
C5_27 C 0.3923(6) 0.8179(6) 0.6010(2) 0.090(4) Uani 1 1 d . U . . .
F6_27 F 0.3516(4) 0.8376(5) 0.59110(19) 0.151(4) Uani 1 1 d . U . . .
F7_27 F 0.3995(5) 0.8522(4) 0.61671(16) 0.144(4) Uani 1 1 d . U . . .
F8_27 F 0.4239(4) 0.8377(4) 0.58938(14) 0.115(3) Uani 1 1 d . U . . .
S1_28 S 0.9593(3) 0.5532(4) 0.75119(11) 0.201(3) Uani 1 1 d D U . . .
O2_28 O 0.9812(8) 0.5917(9) 0.7380(3) 0.255(10) Uani 1 1 d D U . . .
O3_28 O 0.9399(7) 0.4935(5) 0.7453(3) 0.212(8) Uani 1 1 d D U . . .
O4_28 O 0.9781(7) 0.5531(11) 0.77134(19) 0.288(11) Uani 1 1 d D U . . .
C5_28 C 0.9066(4) 0.5953(4) 0.75440(13) 0.093(3) Uani 1 1 d D U . . .
F6_28 F 0.8825(7) 0.5644(9) 0.7675(2) 0.275(9) Uani 1 1 d D U . . .
F7_28 F 0.9264(4) 0.6417(4) 0.76320(13) 0.148(4) Uani 1 1 d D U . . .
F8_28 F 0.8780(5) 0.5979(6) 0.73818(17) 0.190(6) Uani 1 1 d D U . . .
S1_29 S 0.5841(2) 0.0716(2) 0.69823(9) 0.1295(19) Uani 1 1 d D U . . .
O2_29 O 0.6277(5) 0.1080(8) 0.7053(3) 0.200(7) Uani 1 1 d D U . . .
O3_29 O 0.5809(5) 0.0227(4) 0.71060(13) 0.106(3) Uani 1 1 d D U . . .
O4_29 O 0.5439(5) 0.1121(5) 0.69479(18) 0.154(5) Uani 1 1 d D U . . .
C5_29 C 0.5989(6) 0.0422(7) 0.67705(18) 0.169(6) Uani 1 1 d D U . . .
F6_29 F 0.5579(5) 0.0134(5) 0.67022(18) 0.155(4) Uani 1 1 d D U . . .
F7_29 F 0.6028(8) 0.0880(9) 0.6659(3) 0.319(11) Uani 1 1 d D U . . .
F8_29 F 0.6350(6) 0.0041(10) 0.6813(3) 0.279(9) Uani 1 1 d D U . . .
S1_30 S 0.76820(15) 0.92314(14) 0.66789(5) 0.0671(9) Uani 1 1 d . U . . .
O2_30 O 0.7552(4) 0.8682(4) 0.65838(13) 0.076(3) Uani 1 1 d . U . . .
O3_30 O 0.8180(4) 0.9312(5) 0.67232(17) 0.092(3) Uani 1 1 d . U . . .
O4_30 O 0.7426(4) 0.9806(4) 0.66084(19) 0.097(3) Uani 1 1 d . U . . .
C5_30 C 0.7499(7) 0.9114(8) 0.6908(3) 0.092(4) Uani 1 1 d . U . . .
F6_30 F 0.7560(5) 0.9671(6) 0.70064(18) 0.156(5) Uani 1 1 d . U . . .
F7_30 F 0.7009(4) 0.9036(6) 0.68897(16) 0.141(4) Uani 1 1 d . U . . .
F8_30 F 0.7766(6) 0.8663(6) 0.70026(15) 0.149(4) Uani 1 1 d . U . . .
S1_31 S 0.40770(16) 0.5779(2) 0.52761(5) 0.0963(14) Uani 1 1 d D U . . .
O2_31 O 0.3701(4) 0.5583(5) 0.51286(18) 0.130(5) Uani 1 1 d D U . . .
O3_31 O 0.4254(5) 0.5432(5) 0.54360(16) 0.119(4) Uani 1 1 d D U . . .
O4_31 O 0.4405(4) 0.6213(6) 0.5204(2) 0.150(5) Uani 1 1 d D U . . .
C5_31 C 0.3782(4) 0.6382(5) 0.53909(16) 0.090(4) Uani 1 1 d D U . . .
F6_31 F 0.4143(5) 0.6669(6) 0.5516(2) 0.187(6) Uani 1 1 d D U . . .
F7_31 F 0.3637(5) 0.6769(5) 0.5255(2) 0.180(6) Uani 1 1 d D U . . .
F8_31 F 0.3450(4) 0.6199(5) 0.54834(17) 0.133(4) Uani 1 1 d D U . . .
S1_32 S 0.64976(18) 0.3671(2) 0.46600(7) 0.1159(14) Uani 1 1 d D U . . .
O2_32 O 0.6269(6) 0.3142(5) 0.45550(19) 0.199(7) Uani 1 1 d D U . . .
O3_32 O 0.6242(3) 0.3973(4) 0.48031(12) 0.089(3) Uani 1 1 d D U . . .
O4_32 O 0.6999(4) 0.3603(9) 0.4716(3) 0.222(8) Uani 1 1 d D U . . .
C5_32 C 0.6483(5) 0.4257(5) 0.44830(16) 0.114(4) Uani 1 1 d D U . . .
F6_32 F 0.6682(5) 0.4779(5) 0.45789(19) 0.173(5) Uani 1 1 d D U . . .
F7_32 F 0.6745(4) 0.4129(6) 0.43497(16) 0.156(4) Uani 1 1 d D U . . .
F8_32 F 0.6060(4) 0.4428(6) 0.43964(17) 0.166(5) Uani 1 1 d D U . . .
S1B_33 S 0.45865(15) 0.55608(17) 0.30678(6) 0.0857(10) Uani 1 1 d D U . . .
O2B_33 O 0.4681(5) 0.5106(4) 0.32231(14) 0.108(4) Uani 1 1 d D U . . .
O3B_33 O 0.4482(5) 0.6161(3) 0.3119(2) 0.145(5) Uani 1 1 d D U . . .
O4D_33 O 0.4752(6) 0.5419(7) 0.28911(18) 0.191(7) Uani 1 1 d D U . . .
C5B_33 C 0.3976(4) 0.5364(6) 0.29613(19) 0.129(5) Uani 1 1 d D U . . .
F6B_33 F 0.3845(6) 0.5784(8) 0.2811(2) 0.228(8) Uani 1 1 d D U . . .
F7B_33 F 0.3996(7) 0.4836(7) 0.2881(3) 0.264(9) Uani 1 1 d D U . . .
F8B_33 F 0.3671(5) 0.5435(9) 0.3080(2) 0.225(7) Uani 1 1 d D U . . .
N1_51 N 0.0990(5) 0.2914(6) 0.4658(2) 0.118(5) Uani 1 1 d . U . . .
C2_51 C 0.1303(4) 0.3189(5) 0.46311(17) 0.064(3) Uani 1 1 d . U . . .
C3_51 C 0.1745(4) 0.3588(5) 0.46305(19) 0.068(3) Uani 1 1 d . U . . .
H3A_51 H 0.170300 0.384213 0.451473 0.101 Uiso 1 1 calc R U . . .
H3B_51 H 0.202729 0.333267 0.463083 0.101 Uiso 1 1 calc R U . . .
H3C_51 H 0.178595 0.384576 0.474536 0.101 Uiso 1 1 calc R U . . .
N1_52 N 0.1532(3) 1.0391(4) 0.39460(14) 0.050(2) Uani 1 1 d . U . . .
C2_52 C 0.1557(4) 0.9871(6) 0.39640(16) 0.050(3) Uani 1 1 d . U . . .
C3_52 C 0.1561(5) 0.9236(6) 0.4008(2) 0.080(4) Uani 1 1 d . U . . .
H3A_52 H 0.184385 0.914063 0.410154 0.120 Uiso 1 1 calc R U . . .
H3B_52 H 0.156995 0.900196 0.389009 0.120 Uiso 1 1 calc R U . . .
H3C_52 H 0.127263 0.913164 0.406323 0.120 Uiso 1 1 calc R U . . .
N1_53 N 0.0277(4) 0.8299(5) 0.61199(16) 0.074(3) Uani 1 1 d . U . . .
C2_53 C 0.0100(4) 0.8639(5) 0.62097(17) 0.059(2) Uani 1 1 d . U . . .
C3_53 C -0.0133(5) 0.9053(5) 0.6330(3) 0.094(4) Uani 1 1 d . U . . .
H3A_53 H 0.009876 0.935255 0.638849 0.140 Uiso 1 1 calc R U . . .
H3B_53 H -0.025651 0.882417 0.643191 0.140 Uiso 1 1 calc R U . . .
H3C_53 H -0.039770 0.925935 0.625038 0.140 Uiso 1 1 calc R U . . .
N1_54 N 0.3766(4) 0.4628(5) 0.60228(15) 0.067(3) Uani 1 1 d . U . . .
C2_54 C 0.3768(4) 0.5122(6) 0.59816(18) 0.058(3) Uani 1 1 d . U . . .
C3_54 C 0.3733(7) 0.5815(7) 0.5970(3) 0.099(5) Uani 1 1 d . U . . .
H3A_54 H 0.358272 0.593502 0.584127 0.149 Uiso 1 1 calc R U . . .
H3B_54 H 0.405385 0.598989 0.599677 0.149 Uiso 1 1 calc R U . . .
H3C_54 H 0.354006 0.596174 0.606618 0.149 Uiso 1 1 calc R U . . .
N1_55 N 0.4139(5) 0.6844(5) 0.45356(15) 0.086(3) Uani 1 1 d . U . . .
C2_55 C 0.3975(5) 0.6953(5) 0.4659(2) 0.069(3) Uani 1 1 d . U . . .
C3_55 C 0.3683(7) 0.7030(6) 0.4836(2) 0.110(5) Uani 1 1 d . U . . .
H3A_55 H 0.366325 0.663897 0.489960 0.165 Uiso 1 1 calc R U . . .
H3B_55 H 0.336101 0.717580 0.478819 0.165 Uiso 1 1 calc R U . . .
H3C_55 H 0.384705 0.732128 0.492746 0.165 Uiso 1 1 calc R U . . .
N1_56 N 0.7773(4) 0.0505(6) 0.43247(17) 0.087(3) Uani 1 1 d . U . . .
C2_56 C 0.7548(5) 0.0208(5) 0.43780(18) 0.066(3) Uani 1 1 d . U . . .
C3_56 C 0.7196(6) -0.0212(6) 0.4450(3) 0.101(5) Uani 1 1 d . U . . .
H3A_56 H 0.687189 -0.005397 0.441341 0.151 Uiso 1 1 calc R U . . .
H3B_56 H 0.726580 -0.024216 0.459071 0.151 Uiso 1 1 calc R U . . .
H3C_56 H 0.721988 -0.061253 0.439292 0.151 Uiso 1 1 calc R U . . .
N1_57 N 0.6217(5) 0.0616(4) 0.60667(15) 0.078(3) Uani 1 1 d . U . . .
C2_57 C 0.6389(4) 0.0622(4) 0.62145(18) 0.061(3) Uani 1 1 d . U . . .
C3_57 C 0.6459(6) 0.0595(7) 0.6418(2) 0.094(4) Uani 1 1 d . U . . .
H3A_57 H 0.679109 0.048730 0.646410 0.140 Uiso 1 1 calc R U . . .
H3B_57 H 0.624591 0.028934 0.645987 0.140 Uiso 1 1 calc R U . . .
H3C_57 H 0.638697 0.098983 0.646981 0.140 Uiso 1 1 calc R U . . .
N1_58 N 0.4346(7) 0.0956(8) 0.5761(3) 0.118(5) Uani 1 1 d . U . . .
C2_58 C 0.4699(8) 0.1140(10) 0.5710(3) 0.115(6) Uani 1 1 d . U . . .
C3_58 C 0.5207(5) 0.1279(6) 0.56668(17) 0.066(3) Uani 1 1 d . U . . .
H3A_58 H 0.530554 0.096609 0.558200 0.099 Uiso 1 1 calc R U . . .
H3B_58 H 0.542861 0.128621 0.578780 0.099 Uiso 1 1 calc R U . . .
H3C_58 H 0.520895 0.167340 0.560338 0.099 Uiso 1 1 calc R U . . .
N1_59 N 0.5950(6) 0.6031(7) 0.4183(3) 0.118(6) Uani 1 1 d . U . . .
C2_59 C 0.5577(6) 0.6108(6) 0.42262(19) 0.067(3) Uani 1 1 d . U . . .
C3_59 C 0.5165(7) 0.6357(9) 0.4277(3) 0.106(6) Uani 1 1 d . U . . .
H3A_59 H 0.493752 0.643753 0.416050 0.160 Uiso 1 1 calc R U . . .
H3B_59 H 0.524230 0.673640 0.434671 0.160 Uiso 1 1 calc R U . . .
H3C_59 H 0.502181 0.607465 0.435989 0.160 Uiso 1 1 calc R U . . .
N1_60 N 0.5993(5) 0.5308(5) 0.2826(2) 0.097(4) Uani 1 1 d . U . . .
C2_60 C 0.5965(5) 0.5430(5) 0.2980(2) 0.076(3) Uani 1 1 d . U . . .
C3_60 C 0.5925(5) 0.5618(6) 0.3190(2) 0.088(4) Uani 1 1 d . U . . .
H3A_60 H 0.588850 0.525654 0.326689 0.132 Uiso 1 1 calc R U . . .
H3B_60 H 0.564710 0.588115 0.319032 0.132 Uiso 1 1 calc R U . . .
H3C_60 H 0.621490 0.583522 0.324460 0.132 Uiso 1 1 calc R U . . .
N1_61 N 0.6555(6) 0.2029(6) 0.65959(18) 0.100(4) Uani 1 1 d . U . . .
C2_61 C 0.6548(6) 0.2197(7) 0.6733(3) 0.094(4) Uani 1 1 d . U . . .
C3_61 C 0.6515(6) 0.2426(8) 0.6927(2) 0.106(5) Uani 1 1 d . U . . .
H3A_61 H 0.664606 0.283580 0.694029 0.159 Uiso 1 1 calc R U . . .
H3B_61 H 0.669657 0.216183 0.702326 0.159 Uiso 1 1 calc R U . . .
H3C_61 H 0.617942 0.243302 0.694730 0.159 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 N29_1 1.929(10) . ?
Fe1 N1_3 1.976(10) . ?
Fe1 N1_2 1.990(9) . ?
Fe1 N8_2 2.002(9) . ?
Fe1 N36_1 2.004(9) . ?
Fe1 N8_3 2.006(11) . ?
Fe2 N29_2 1.904(11) . ?
Fe2 N1_4 1.951(9) . ?
Fe2 N1_5 1.959(9) . ?
Fe2 N36_2 1.964(9) . ?
Fe2 N8_5 1.982(10) . ?
Fe2 N8_4 2.052(10) . ?
Fe3 N8_6 1.991(8) . ?
Fe3 N36_4 1.991(8) . ?
Fe3 N8_1 1.992(11) . ?
Fe3 N29_4 2.006(9) . ?
Fe3 N1_6 2.012(7) . ?
Fe3 N1_1 2.019(10) . ?
Fe4 N36_3 1.947(9) . ?
Fe4 N36_6 1.997(12) . ?
Fe4 N29_6 2.012(10) . ?
Fe4 N29_5 2.018(10) . ?
Fe4 N29_3 2.036(12) . ?
Fe4 N36_5 2.036(11) . ?
N1_1 C6_1 1.309(13) . ?
N1_1 C2_1 1.365(15) . ?
C2_1 C3_1 1.388(18) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.364(17) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.446(18) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.450(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.496(15) . ?
C7_1 N8_1 1.294(14) . ?
C7_1 H7_1 0.9500 . ?
N8_1 N9_1 1.410(12) . ?
N9_1 C10_1 1.440(11) . ?
N9_1 C22_1 1.478(11) . ?
C10_1 O25_1 1.237(10) . ?
C10_1 C11_1 1.505(12) . ?
C11_1 C12_1 1.414(13) . ?
C11_1 C23_1 1.422(11) . ?
C12_1 C13_1 1.354(14) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.328(13) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C24_1 1.398(12) . ?
C14_1 C15_1 1.482(13) . ?
C15_1 O26_1 1.222(11) . ?
C15_1 N16_1 1.384(12) . ?
N16_1 C17_1 1.433(12) . ?
N16_1 N29_1 1.472(11) . ?
C17_1 O27_1 1.202(11) . ?
C17_1 C18_1 1.471(13) . ?
C18_1 C19_1 1.323(12) . ?
C18_1 C24_1 1.417(12) . ?
C19_1 C20_1 1.454(12) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.375(12) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C23_1 1.424(12) . ?
C21_1 C22_1 1.453(12) . ?
C22_1 O28_1 1.172(11) . ?
C23_1 C24_1 1.413(12) . ?
N29_1 C30_1 1.353(14) . ?
C30_1 C31_1 1.504(16) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.285(10) . ?
C31_1 N36_1 1.334(15) . ?
C32_1 C33_1 1.303(11) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.316(11) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.361(11) . ?
C34_1 H34_1 0.9500 . ?
C35_1 N36_1 1.324(15) . ?
C35_1 H35_1 0.9500 . ?
N1_2 C6_2 1.292(13) . ?
N1_2 C2_2 1.339(12) . ?
C2_2 C3_2 1.345(14) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.434(15) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.327(16) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.411(15) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.499(13) . ?
C7_2 N8_2 1.204(13) . ?
C7_2 H7_2 0.9500 . ?
N8_2 N9_2 1.441(11) . ?
N9_2 C22_2 1.343(14) . ?
N9_2 C10_2 1.480(14) . ?
C10_2 O25_2 1.145(13) . ?
C10_2 C11_2 1.439(15) . ?
C11_2 C23_2 1.331(15) . ?
C11_2 C12_2 1.465(17) . ?
C12_2 C13_2 1.456(15) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.399(15) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C24_2 1.436(16) . ?
C14_2 C15_2 1.462(16) . ?
C15_2 O26_2 1.222(15) . ?
C15_2 N16_2 1.401(16) . ?
N16_2 N29_2 1.470(13) . ?
N16_2 C17_2 1.485(16) . ?
C17_2 O27_2 1.198(15) . ?
C17_2 C18_2 1.441(16) . ?
C18_2 C24_2 1.332(16) . ?
C18_2 C19_2 1.444(17) . ?
C19_2 C20_2 1.334(15) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.359(15) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C23_2 1.436(15) . ?
C21_2 C22_2 1.452(14) . ?
C22_2 O28_2 1.233(14) . ?
C23_2 C24_2 1.460(14) . ?
N29_2 C30_2 1.347(15) . ?
C30_2 C31_2 1.412(17) . ?
C30_2 H30_2 0.9500 . ?
C31_2 N36_2 1.358(17) . ?
C31_2 C32_2 1.357(16) . ?
C32_2 C33_2 1.361(18) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.30(2) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.454(18) . ?
C34_2 H34_2 0.9500 . ?
C35_2 N36_2 1.350(15) . ?
C35_2 H35_2 0.9500 . ?
N1_3 C6_3 1.274(17) . ?
N1_3 C2_3 1.467(17) . ?
C2_3 C3_3 1.27(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.42(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.423(19) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.39(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.505(16) . ?
C7_3 N8_3 1.208(16) . ?
C7_3 H7_3 0.9500 . ?
N8_3 N9_3 1.413(12) . ?
N9_3 C10_3 1.450(14) . ?
N9_3 C22_3 1.459(14) . ?
C10_3 O25_3 1.157(13) . ?
C10_3 C11_3 1.512(16) . ?
C11_3 C23_3 1.321(16) . ?
C11_3 C12_3 1.389(15) . ?
C12_3 C13_3 1.496(14) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.318(16) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C24_3 1.457(14) . ?
C14_3 C15_3 1.525(15) . ?
C15_3 O26_3 1.243(13) . ?
C15_3 N16_3 1.417(15) . ?
N16_3 N29_3 1.444(13) . ?
N16_3 C17_3 1.471(15) . ?
C17_3 O27_3 1.102(15) . ?
C17_3 C18_3 1.558(18) . ?
C18_3 C24_3 1.280(19) . ?
C18_3 C19_3 1.510(18) . ?
C19_3 C20_3 1.423(19) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.25(2) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C23_3 1.403(16) . ?
C21_3 C22_3 1.481(16) . ?
C22_3 O28_3 1.169(12) . ?
C23_3 C24_3 1.461(15) . ?
N29_3 C30_3 1.255(17) . ?
C30_3 C31_3 1.461(16) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.387(17) . ?
C31_3 N36_3 1.415(17) . ?
C32_3 C33_3 1.318(17) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.32(2) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.379(19) . ?
C34_3 H34_3 0.9500 . ?
C35_3 N36_3 1.424(14) . ?
C35_3 H35_3 0.9500 . ?
N1_4 C6_4 1.304(15) . ?
N1_4 C2_4 1.372(14) . ?
C2_4 C3_4 1.381(18) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.379(18) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.421(16) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.283(17) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.530(15) . ?
C7_4 N8_4 1.249(16) . ?
C7_4 H7_4 0.9500 . ?
N8_4 N9_4 1.434(12) . ?
N9_4 C10_4 1.380(12) . ?
N9_4 C22_4 1.443(13) . ?
C10_4 O25_4 1.206(12) . ?
C10_4 C11_4 1.509(13) . ?
C11_4 C23_4 1.331(13) . ?
C11_4 C12_4 1.437(13) . ?
C12_4 C13_4 1.395(13) . ?
C12_4 H12_4 0.9500 . ?
C13_4 C14_4 1.447(13) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C24_4 1.401(11) . ?
C14_4 C15_4 1.524(11) . ?
C15_4 O26_4 1.218(11) . ?
C15_4 N16_4 1.381(12) . ?
N16_4 C17_4 1.345(12) . ?
N16_4 N29_4 1.462(10) . ?
C17_4 O27_4 1.270(12) . ?
C17_4 C18_4 1.501(13) . ?
C18_4 C19_4 1.317(14) . ?
C18_4 C24_4 1.401(13) . ?
C19_4 C20_4 1.414(15) . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.394(14) . ?
C20_4 H20_4 0.9500 . ?
C21_4 C23_4 1.359(13) . ?
C21_4 C22_4 1.470(13) . ?
C22_4 O28_4 1.229(12) . ?
C23_4 C24_4 1.503(11) . ?
N29_4 C30_4 1.295(14) . ?
C30_4 C31_4 1.502(14) . ?
C30_4 H30_4 0.9500 . ?
C31_4 N36_4 1.341(14) . ?
C31_4 C32_4 1.416(14) . ?
C32_4 C33_4 1.410(16) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.415(18) . ?
C33_4 H33_4 0.9500 . ?
C34_4 C35_4 1.489(14) . ?
C34_4 H34_4 0.9500 . ?
C35_4 N36_4 1.316(14) . ?
C35_4 H35_4 0.9500 . ?
N1_5 C2_5 1.321(14) . ?
N1_5 C6_5 1.420(12) . ?
C2_5 C3_5 1.357(16) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.404(17) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.324(17) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.491(15) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.316(15) . ?
C7_5 N8_5 1.311(13) . ?
C7_5 H7_5 0.9500 . ?
N8_5 N9_5 1.415(12) . ?
N9_5 C10_5 1.387(14) . ?
N9_5 C22_5 1.501(12) . ?
C10_5 O25_5 1.217(13) . ?
C10_5 C11_5 1.476(16) . ?
C11_5 C12_5 1.378(15) . ?
C11_5 C23_5 1.480(15) . ?
C12_5 C13_5 1.356(17) . ?
C12_5 H12_5 0.9500 . ?
C13_5 C14_5 1.412(16) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.458(16) . ?
C14_5 C24_5 1.489(14) . ?
C15_5 O26_5 1.143(12) . ?
C15_5 N16_5 1.478(13) . ?
N16_5 N29_5 1.367(13) . ?
N16_5 C17_5 1.451(13) . ?
C17_5 O27_5 1.250(13) . ?
C17_5 C18_5 1.420(15) . ?
C18_5 C19_5 1.326(14) . ?
C18_5 C24_5 1.420(16) . ?
C19_5 C20_5 1.401(15) . ?
C19_5 H19_5 0.9500 . ?
C20_5 C21_5 1.360(15) . ?
C20_5 H20_5 0.9500 . ?
C21_5 C22_5 1.423(16) . ?
C21_5 C23_5 1.511(14) . ?
C22_5 O28_5 1.227(13) . ?
C23_5 C24_5 1.246(16) . ?
N29_5 C30_5 1.281(14) . ?
C30_5 C31_5 1.426(17) . ?
C30_5 H30_5 0.9500 . ?
C31_5 C32_5 1.373(17) . ?
C31_5 N36_5 1.415(16) . ?
C32_5 C33_5 1.31(2) . ?
C32_5 H32_5 0.9500 . ?
C33_5 C34_5 1.37(2) . ?
C33_5 H33_5 0.9500 . ?
C34_5 C35_5 1.354(19) . ?
C34_5 H34_5 0.9500 . ?
C35_5 N36_5 1.359(17) . ?
C35_5 H35_5 0.9500 . ?
N1_6 C2_6 1.260(13) . ?
N1_6 C6_6 1.312(13) . ?
C2_6 C3_6 1.411(14) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.410(16) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.455(15) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.414(14) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.479(13) . ?
C7_6 N8_6 1.286(13) . ?
C7_6 H7_6 0.9500 . ?
N8_6 N9_6 1.402(10) . ?
N9_6 C10_6 1.388(11) . ?
N9_6 C22_6 1.463(11) . ?
C10_6 O25_6 1.222(10) . ?
C10_6 C11_6 1.541(12) . ?
C11_6 C23_6 1.385(12) . ?
C11_6 C12_6 1.401(13) . ?
C12_6 C13_6 1.379(13) . ?
C12_6 H12_6 0.9500 . ?
C13_6 C14_6 1.328(13) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C24_6 1.395(13) . ?
C14_6 C15_6 1.480(13) . ?
C15_6 O26_6 1.185(11) . ?
C15_6 N16_6 1.356(12) . ?
N16_6 N29_6 1.447(10) . ?
N16_6 C17_6 1.463(12) . ?
C17_6 O27_6 1.210(11) . ?
C17_6 C18_6 1.465(12) . ?
C18_6 C19_6 1.346(12) . ?
C18_6 C24_6 1.403(12) . ?
C19_6 C20_6 1.455(11) . ?
C19_6 H19_6 0.9500 . ?
C20_6 C21_6 1.386(12) . ?
C20_6 H20_6 0.9500 . ?
C21_6 C23_6 1.427(12) . ?
C21_6 C22_6 1.459(12) . ?
C22_6 O28_6 1.177(11) . ?
C23_6 C24_6 1.435(11) . ?
N29_6 C30_6 1.320(16) . ?
C30_6 C31_6 1.424(16) . ?
C30_6 H30_6 0.9500 . ?
C31_6 C32_6 1.271(19) . ?
C31_6 N36_6 1.412(19) . ?
C32_6 C33_6 1.42(2) . ?
C32_6 H32_6 0.9500 . ?
C33_6 C34_6 1.35(2) . ?
C33_6 H33_6 0.9500 . ?
C34_6 C35_6 1.486(19) . ?
C34_6 H34_6 0.9500 . ?
C35_6 N36_6 1.237(15) . ?
C35_6 H35_6 0.9500 . ?
Fe5 N8_7 1.935(7) . ?
Fe5 N8_8 1.939(8) . ?
Fe5 N1_7 1.941(9) . ?
Fe5 N1_8 1.959(8) . ?
Fe5 N8_9 1.974(7) . ?
Fe5 N1_9 2.025(8) . ?
Fe8 N29_11 1.926(6) . ?
Fe8 N36_11 1.963(8) . ?
Fe8 N36_9 1.973(9) . ?
Fe8 N36_12 1.996(8) . ?
Fe8 N29_9 2.006(7) . ?
Fe8 N29_12 2.023(8) . ?
Fe6 N8_11 1.971(6) . ?
Fe6 N1_11 1.983(8) . ?
Fe6 N1_10 1.991(8) . ?
Fe6 N29_7 1.997(7) . ?
Fe6 N8_10 2.009(6) . ?
Fe6 N36_7 2.024(8) . ?
Fe7 N36_8 1.914(9) . ?
Fe7 N29_8 1.956(7) . ?
Fe7 N1_12 1.973(8) . ?
Fe7 N8_12 1.976(7) . ?
Fe7 N36_10 1.982(8) . ?
Fe7 N29_10 1.997(8) . ?
N1_7 C2_7 1.329(14) . ?
N1_7 C6_7 1.372(13) . ?
C2_7 C3_7 1.372(19) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.38(2) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.439(19) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.351(14) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C7_7 1.461(13) . ?
C7_7 N8_7 1.328(11) . ?
C7_7 H7_7 0.9500 . ?
N8_7 N9_7 1.498(9) . ?
N9_7 C10_7 1.336(11) . ?
N9_7 C22_7 1.423(9) . ?
C10_7 O25_7 1.248(9) . ?
C10_7 C11_7 1.493(11) . ?
C11_7 C12_7 1.353(11) . ?
C11_7 C23_7 1.381(10) . ?
C12_7 C13_7 1.428(13) . ?
C12_7 H12_7 0.9500 . ?
C13_7 C14_7 1.358(11) . ?
C13_7 H13_7 0.9500 . ?
C14_7 C24_7 1.383(10) . ?
C14_7 C15_7 1.481(12) . ?
C15_7 O26_7 1.210(10) . ?
C15_7 N16_7 1.421(10) . ?
N16_7 C17_7 1.352(11) . ?
N16_7 N29_7 1.452(9) . ?
C17_7 O27_7 1.186(10) . ?
C17_7 C18_7 1.509(10) . ?
C18_7 C24_7 1.360(10) . ?
C18_7 C19_7 1.387(11) . ?
C19_7 C20_7 1.396(11) . ?
C19_7 H19_7 0.9500 . ?
C20_7 C21_7 1.423(10) . ?
C20_7 H20_7 0.9500 . ?
C21_7 C23_7 1.396(10) . ?
C21_7 C22_7 1.487(10) . ?
C22_7 O28_7 1.200(9) . ?
C23_7 C24_7 1.513(9) . ?
N29_7 C30_7 1.259(11) . ?
C30_7 C31_7 1.538(13) . ?
C30_7 H30_7 0.9500 . ?
C31_7 N36_7 1.295(13) . ?
C31_7 C32_7 1.364(13) . ?
C32_7 C33_7 1.431(15) . ?
C32_7 H32_7 0.9500 . ?
C33_7 C34_7 1.328(16) . ?
C33_7 H33_7 0.9500 . ?
C34_7 C35_7 1.439(12) . ?
C34_7 H34_7 0.9500 . ?
C35_7 N36_7 1.351(12) . ?
C35_7 H35_7 0.9500 . ?
N1_8 C6_8 1.360(13) . ?
N1_8 C2_8 1.412(12) . ?
C2_8 C3_8 1.281(17) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.395(18) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.360(15) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.430(13) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C7_8 1.498(13) . ?
C7_8 N8_8 1.189(14) . ?
C7_8 H7_8 0.9500 . ?
N8_8 N9_8 1.420(9) . ?
N9_8 C22_8 1.371(10) . ?
N9_8 C10_8 1.438(10) . ?
C10_8 O25_8 1.233(11) . ?
C10_8 C11_8 1.470(11) . ?
C11_8 C12_8 1.380(11) . ?
C11_8 C23_8 1.447(11) . ?
C12_8 C13_8 1.434(11) . ?
C12_8 H12_8 0.9500 . ?
C13_8 C14_8 1.351(11) . ?
C13_8 H13_8 0.9500 . ?
C14_8 C24_8 1.437(10) . ?
C14_8 C15_8 1.448(11) . ?
C15_8 O26_8 1.185(9) . ?
C15_8 N16_8 1.403(10) . ?
N16_8 C17_8 1.346(11) . ?
N16_8 N29_8 1.461(9) . ?
C17_8 O27_8 1.282(10) . ?
C17_8 C18_8 1.477(10) . ?
C18_8 C19_8 1.353(10) . ?
C18_8 C24_8 1.418(11) . ?
C19_8 C20_8 1.392(12) . ?
C19_8 H19_8 0.9500 . ?
C20_8 C21_8 1.392(12) . ?
C20_8 H20_8 0.9500 . ?
C21_8 C23_8 1.433(10) . ?
C21_8 C22_8 1.472(10) . ?
C22_8 O28_8 1.211(10) . ?
C23_8 C24_8 1.372(11) . ?
N29_8 C30_8 1.280(12) . ?
C30_8 C31_8 1.429(12) . ?
C30_8 H30_8 0.9500 . ?
C31_8 C32_8 1.351(15) . ?
C31_8 N36_8 1.440(12) . ?
C32_8 C33_8 1.350(16) . ?
C32_8 H32_8 0.9500 . ?
C33_8 C34_8 1.324(19) . ?
C33_8 H33_8 0.9500 . ?
C34_8 C35_8 1.395(17) . ?
C34_8 H34_8 0.9500 . ?
C35_8 N36_8 1.396(12) . ?
C35_8 H35_8 0.9500 . ?
N1_9 C2_9 1.253(12) . ?
N1_9 C6_9 1.296(13) . ?
C2_9 C3_9 1.401(15) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.386(16) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.455(15) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.404(13) . ?
C5_9 H5_9 0.9500 . ?
C6_9 C7_9 1.473(12) . ?
C7_9 N8_9 1.326(10) . ?
C7_9 H7_9 0.9500 . ?
N8_9 N9_9 1.435(10) . ?
N9_9 C22_9 1.359(11) . ?
N9_9 C10_9 1.367(10) . ?
C10_9 O25_9 1.266(10) . ?
C10_9 C11_9 1.464(11) . ?
C11_9 C12_9 1.341(11) . ?
C11_9 C23_9 1.468(10) . ?
C12_9 C13_9 1.400(12) . ?
C12_9 H12_9 0.9500 . ?
C13_9 C14_9 1.437(11) . ?
C13_9 H13_9 0.9500 . ?
C14_9 C24_9 1.428(11) . ?
C14_9 C15_9 1.528(12) . ?
C15_9 O26_9 1.225(10) . ?
C15_9 N16_9 1.388(11) . ?
N16_9 C17_9 1.354(11) . ?
N16_9 N29_9 1.429(10) . ?
C17_9 O27_9 1.289(10) . ?
C17_9 C18_9 1.460(11) . ?
C18_9 C19_9 1.389(12) . ?
C18_9 C24_9 1.447(11) . ?
C19_9 C20_9 1.305(13) . ?
C19_9 H19_9 0.9500 . ?
C20_9 C21_9 1.437(12) . ?
C20_9 H20_9 0.9500 . ?
C21_9 C23_9 1.383(11) . ?
C21_9 C22_9 1.463(12) . ?
C22_9 O28_9 1.211(11) . ?
C23_9 C24_9 1.403(12) . ?
N29_9 C30_9 1.328(12) . ?
C30_9 C31_9 1.391(14) . ?
C30_9 H30_9 0.9500 . ?
C31_9 C32_9 1.363(15) . ?
C31_9 N36_9 1.440(13) . ?
C32_9 C33_9 1.446(18) . ?
C32_9 H32_9 0.9500 . ?
C33_9 C34_9 1.310(19) . ?
C33_9 H33_9 0.9500 . ?
C34_9 C35_9 1.472(16) . ?
C34_9 H34_9 0.9500 . ?
C35_9 N36_9 1.261(13) . ?
C35_9 H35_9 0.9500 . ?
N1_10 C2_10 1.336(12) . ?
N1_10 C6_10 1.406(10) . ?
C2_10 C3_10 1.390(13) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.348(13) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.352(13) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.485(11) . ?
C5_10 H5_10 0.9500 . ?
C6_10 C7_10 1.369(11) . ?
C7_10 N8_10 1.297(10) . ?
C7_10 H7_10 0.9500 . ?
N8_10 N9_10 1.426(9) . ?
N9_10 C10_10 1.377(10) . ?
N9_10 C22_10 1.495(9) . ?
C10_10 O25_10 1.195(9) . ?
C10_10 C11_10 1.478(12) . ?
C11_10 C12_10 1.384(11) . ?
C11_10 C23_10 1.489(11) . ?
C12_10 C13_10 1.364(12) . ?
C12_10 H12_10 0.9500 . ?
C13_10 C14_10 1.424(11) . ?
C13_10 H13_10 0.9500 . ?
C14_10 C24_10 1.458(11) . ?
C14_10 C15_10 1.484(12) . ?
C15_10 O26_10 1.143(10) . ?
C15_10 N16_10 1.438(11) . ?
N16_10 N29_10 1.402(10) . ?
N16_10 C17_10 1.444(11) . ?
C17_10 O27_10 1.220(11) . ?
C17_10 C18_10 1.449(12) . ?
C18_10 C19_10 1.314(12) . ?
C18_10 C24_10 1.423(12) . ?
C19_10 C20_10 1.415(12) . ?
C19_10 H19_10 0.9500 . ?
C20_10 C21_10 1.346(11) . ?
C20_10 H20_10 0.9500 . ?
C21_10 C22_10 1.419(11) . ?
C21_10 C23_10 1.492(11) . ?
C22_10 O28_10 1.197(10) . ?
C23_10 C24_10 1.260(12) . ?
N29_10 C30_10 1.312(11) . ?
C30_10 C31_10 1.403(13) . ?
C30_10 H30_10 0.9500 . ?
C31_10 C32_10 1.375(14) . ?
C31_10 N36_10 1.384(13) . ?
C32_10 C33_10 1.333(15) . ?
C32_10 H32_10 0.9500 . ?
C33_10 C34_10 1.361(15) . ?
C33_10 H33_10 0.9500 . ?
C34_10 C35_10 1.312(13) . ?
C34_10 H34_10 0.9500 . ?
C35_10 N36_10 1.359(11) . ?
C35_10 H35_10 0.9500 . ?
N1_11 C2_11 1.351(11) . ?
N1_11 C6_11 1.386(11) . ?
C2_11 C3_11 1.349(14) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.390(14) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.411(14) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.385(13) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C7_11 1.486(11) . ?
C7_11 N8_11 1.257(11) . ?
C7_11 H7_11 0.9500 . ?
N8_11 N9_11 1.416(8) . ?
N9_11 C22_11 1.354(11) . ?
N9_11 C10_11 1.422(11) . ?
C10_11 O25_11 1.199(11) . ?
C10_11 C11_11 1.502(12) . ?
C11_11 C12_11 1.382(14) . ?
C11_11 C23_11 1.385(12) . ?
C12_11 C13_11 1.365(14) . ?
C12_11 H12_11 0.9500 . ?
C13_11 C14_11 1.298(13) . ?
C13_11 H13_11 0.9500 . ?
C14_11 C24_11 1.487(12) . ?
C14_11 C15_11 1.541(12) . ?
C15_11 O26_11 1.273(11) . ?
C15_11 N16_11 1.306(13) . ?
N16_11 N29_11 1.436(9) . ?
N16_11 C17_11 1.486(12) . ?
C17_11 O27_11 1.147(11) . ?
C17_11 C18_11 1.521(11) . ?
C18_11 C24_11 1.353(13) . ?
C18_11 C19_11 1.399(12) . ?
C19_11 C20_11 1.455(10) . ?
C19_11 H19_11 0.9500 . ?
C20_11 C21_11 1.333(11) . ?
C20_11 H20_11 0.9500 . ?
C21_11 C23_11 1.459(12) . ?
C21_11 C22_11 1.497(10) . ?
C22_11 O28_11 1.197(10) . ?
C23_11 C24_11 1.396(11) . ?
N29_11 C30_11 1.378(12) . ?
C30_11 C31_11 1.379(13) . ?
C30_11 H30_11 0.9500 . ?
C31_11 C32_11 1.357(14) . ?
C31_11 N36_11 1.415(13) . ?
C32_11 C33_11 1.454(13) . ?
C32_11 H32_11 0.9500 . ?
C33_11 C34_11 1.324(17) . ?
C33_11 H33_11 0.9500 . ?
C34_11 C35_11 1.478(16) . ?
C34_11 H34_11 0.9500 . ?
C35_11 N36_11 1.350(12) . ?
C35_11 H35_11 0.9500 . ?
N1_12 C2_12 1.334(12) . ?
N1_12 C6_12 1.396(12) . ?
C2_12 C3_12 1.426(13) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.333(14) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.346(14) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.349(13) . ?
C5_12 H5_12 0.9500 . ?
C6_12 C7_12 1.344(15) . ?
C7_12 N8_12 1.319(13) . ?
C7_12 H7_12 0.9500 . ?
N8_12 N9_12 1.452(10) . ?
N9_12 C10_12 1.364(12) . ?
N9_12 C22_12 1.369(11) . ?
C10_12 O25_12 1.177(11) . ?
C10_12 C11_12 1.522(12) . ?
C11_12 C12_12 1.360(12) . ?
C11_12 C23_12 1.369(13) . ?
C12_12 C13_12 1.441(12) . ?
C12_12 H12_12 0.9500 . ?
C13_12 C14_12 1.425(11) . ?
C13_12 H13_12 0.9500 . ?
C14_12 C15_12 1.446(13) . ?
C14_12 C24_12 1.454(13) . ?
C15_12 O26_12 1.200(10) . ?
C15_12 N16_12 1.426(11) . ?
N16_12 N29_12 1.396(9) . ?
N16_12 C17_12 1.401(10) . ?
C17_12 O27_12 1.240(11) . ?
C17_12 C18_12 1.449(12) . ?
C18_12 C19_12 1.406(12) . ?
C18_12 C24_12 1.419(12) . ?
C19_12 C20_12 1.362(13) . ?
C19_12 H19_12 0.9500 . ?
C20_12 C21_12 1.407(12) . ?
C20_12 H20_12 0.9500 . ?
C21_12 C23_12 1.406(12) . ?
C21_12 C22_12 1.491(12) . ?
C22_12 O28_12 1.257(10) . ?
C23_12 C24_12 1.414(13) . ?
N29_12 C30_12 1.254(11) . ?
C30_12 C31_12 1.343(14) . ?
C30_12 H30_12 0.9500 . ?
C31_12 N36_12 1.388(14) . ?
C31_12 C32_12 1.485(12) . ?
C32_12 C33_12 1.423(15) . ?
C32_12 H32_12 0.9500 . ?
C33_12 C34_12 1.433(17) . ?
C33_12 H33_12 0.9500 . ?
C34_12 C35_12 1.375(14) . ?
C34_12 H34_12 0.9500 . ?
C35_12 N36_12 1.367(14) . ?
C35_12 H35_12 0.9500 . ?
S1_21 O2_21 1.433(7) . ?
S1_21 O4_21 1.442(6) . ?
S1_21 O3_21 1.457(6) . ?
S1_21 C5_21 1.798(9) . ?
C5_21 F7_21 1.308(10) . ?
C5_21 F8_21 1.318(10) . ?
C5_21 F6_21 1.398(10) . ?
S1_22 O4_22 1.369(11) . ?
S1_22 O3_22 1.385(10) . ?
S1_22 O2_22 1.421(9) . ?
S1_22 C5_22 1.779(15) . ?
C5_22 F6_22 1.332(16) . ?
C5_22 F8_22 1.415(17) . ?
C5_22 F7_22 1.443(16) . ?
S1_23 O4_23 1.355(14) . ?
S1_23 O3_23 1.446(13) . ?
S1_23 O2_23 1.476(11) . ?
S1_23 C5_23 1.811(19) . ?
C5_23 F8_23 1.23(2) . ?
C5_23 F6_23 1.240(19) . ?
C5_23 F7_23 1.36(2) . ?
S1_24 O4_24 1.373(7) . ?
S1_24 O3_24 1.436(9) . ?
S1_24 O2_24 1.486(9) . ?
S1_24 C5_24 1.782(10) . ?
C5_24 F8_24 1.291(11) . ?
C5_24 F7_24 1.327(11) . ?
C5_24 F6_24 1.386(11) . ?
S1_25 O3_25 1.400(8) . ?
S1_25 O4_25 1.448(8) . ?
S1_25 O2_25 1.454(10) . ?
S1_25 C5_25 1.830(13) . ?
C5_25 F6_25 1.220(15) . ?
C5_25 F8_25 1.373(13) . ?
C5_25 F7_25 1.392(13) . ?
S1_26 O3_26 1.367(8) . ?
S1_26 O4_26 1.451(7) . ?
S1_26 O2_26 1.467(7) . ?
S1_26 C5_26 1.856(16) . ?
C5_26 F6_26 1.229(17) . ?
C5_26 F8_26 1.277(17) . ?
C5_26 F7_26 1.340(17) . ?
S1_27 O2_27 1.211(9) . ?
S1_27 O3_27 1.415(10) . ?
S1_27 O4_27 1.544(13) . ?
S1_27 C5_27 1.716(14) . ?
C5_27 F6_27 1.329(18) . ?
C5_27 F7_27 1.331(16) . ?
C5_27 F8_27 1.365(19) . ?
S1_28 O4_28 1.436(10) . ?
S1_28 O2_28 1.460(10) . ?
S1_28 O3_28 1.466(10) . ?
S1_28 C5_28 1.800(11) . ?
C5_28 F7_28 1.284(10) . ?
C5_28 F8_28 1.299(10) . ?
C5_28 F6_28 1.400(11) . ?
S1_29 O3_29 1.398(8) . ?
S1_29 O4_29 1.442(9) . ?
S1_29 O2_29 1.496(10) . ?
S1_29 C5_29 1.728(11) . ?
C5_29 F7_29 1.296(12) . ?
C5_29 F8_29 1.325(12) . ?
C5_29 F6_29 1.349(12) . ?
S1_30 O2_30 1.411(10) . ?
S1_30 O3_30 1.410(12) . ?
S1_30 O4_30 1.512(10) . ?
S1_30 C5_30 1.775(18) . ?
C5_30 F8_30 1.37(2) . ?
C5_30 F7_30 1.39(2) . ?
C5_30 F6_30 1.412(18) . ?
S1_31 O3_31 1.392(8) . ?
S1_31 O2_31 1.440(9) . ?
S1_31 O4_31 1.476(9) . ?
S1_31 C5_31 1.822(10) . ?
C5_31 F8_31 1.282(11) . ?
C5_31 F7_31 1.303(11) . ?
C5_31 F6_31 1.400(11) . ?
S1_32 O4_32 1.426(9) . ?
S1_32 O3_32 1.479(8) . ?
S1_32 O2_32 1.482(9) . ?
S1_32 C5_32 1.791(10) . ?
C5_32 F7_32 1.307(11) . ?
C5_32 F8_32 1.315(11) . ?
C5_32 F6_32 1.414(11) . ?
S1B_33 O3B_33 1.417(8) . ?
S1B_33 O4D_33 1.422(8) . ?
S1B_33 O2B_33 1.478(8) . ?
S1B_33 C5B_33 1.832(10) . ?
C5B_33 F8B_33 1.292(12) . ?
C5B_33 F7B_33 1.303(12) . ?
C5B_33 F6B_33 1.416(12) . ?
N1_51 C2_51 1.114(16) . ?
C2_51 C3_51 1.531(16) . ?
C3_51 H3A_51 0.9800 . ?
C3_51 H3B_51 0.9800 . ?
C3_51 H3C_51 0.9800 . ?
N1_52 C2_52 1.159(15) . ?
C2_52 C3_52 1.440(18) . ?
C3_52 H3A_52 0.9800 . ?
C3_52 H3B_52 0.9800 . ?
C3_52 H3C_52 0.9800 . ?
N1_53 C2_53 1.142(15) . ?
C2_53 C3_53 1.47(2) . ?
C3_53 H3A_53 0.9800 . ?
C3_53 H3B_53 0.9800 . ?
C3_53 H3C_53 0.9800 . ?
N1_54 C2_54 1.132(16) . ?
C2_54 C3_54 1.54(2) . ?
C3_54 H3A_54 0.9800 . ?
C3_54 H3B_54 0.9800 . ?
C3_54 H3C_54 0.9800 . ?
N1_55 C2_55 1.067(17) . ?
C2_55 C3_55 1.59(2) . ?
C3_55 H3A_55 0.9800 . ?
C3_55 H3B_55 0.9800 . ?
C3_55 H3C_55 0.9800 . ?
N1_56 C2_56 1.021(16) . ?
C2_56 C3_56 1.50(2) . ?
C3_56 H3A_56 0.9800 . ?
C3_56 H3B_56 0.9800 . ?
C3_56 H3C_56 0.9800 . ?
N1_57 C2_57 1.080(14) . ?
C2_57 C3_57 1.411(18) . ?
C3_57 H3A_57 0.9800 . ?
C3_57 H3B_57 0.9800 . ?
C3_57 H3C_57 0.9800 . ?
N1_58 C2_58 1.18(3) . ?
C2_58 C3_58 1.54(3) . ?
C3_58 H3A_58 0.9800 . ?
C3_58 H3B_58 0.9800 . ?
C3_58 H3C_58 0.9800 . ?
N1_59 C2_59 1.15(2) . ?
C2_59 C3_59 1.38(2) . ?
C3_59 H3A_59 0.9800 . ?
C3_59 H3B_59 0.9800 . ?
C3_59 H3C_59 0.9800 . ?
N1_60 C2_60 1.127(19) . ?
C2_60 C3_60 1.55(2) . ?
C3_60 H3A_60 0.9800 . ?
C3_60 H3B_60 0.9800 . ?
C3_60 H3C_60 0.9800 . ?
N1_61 C2_61 1.035(18) . ?
C2_61 C3_61 1.47(2) . ?
C3_61 H3A_61 0.9800 . ?
C3_61 H3B_61 0.9800 . ?
C3_61 H3C_61 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
N29_1 Fe1 N1_3 171.2(4) . . ?
N29_1 Fe1 N1_2 93.6(4) . . ?
N1_3 Fe1 N1_2 90.4(4) . . ?
N29_1 Fe1 N8_2 97.6(4) . . ?
N1_3 Fe1 N8_2 90.8(4) . . ?
N1_2 Fe1 N8_2 79.4(3) . . ?
N29_1 Fe1 N36_1 79.4(4) . . ?
N1_3 Fe1 N36_1 92.6(4) . . ?
N1_2 Fe1 N36_1 94.0(3) . . ?
N8_2 Fe1 N36_1 172.6(4) . . ?
N29_1 Fe1 N8_3 97.4(5) . . ?
N1_3 Fe1 N8_3 79.0(4) . . ?
N1_2 Fe1 N8_3 168.8(5) . . ?
N8_2 Fe1 N8_3 97.0(4) . . ?
N36_1 Fe1 N8_3 90.1(4) . . ?
N29_2 Fe2 N1_4 92.8(5) . . ?
N29_2 Fe2 N1_5 174.9(4) . . ?
N1_4 Fe2 N1_5 89.1(4) . . ?
N29_2 Fe2 N36_2 79.9(4) . . ?
N1_4 Fe2 N36_2 91.1(4) . . ?
N1_5 Fe2 N36_2 95.4(4) . . ?
N29_2 Fe2 N8_5 96.8(4) . . ?
N1_4 Fe2 N8_5 170.4(4) . . ?
N1_5 Fe2 N8_5 81.4(4) . . ?
N36_2 Fe2 N8_5 91.5(4) . . ?
N29_2 Fe2 N8_4 96.4(4) . . ?
N1_4 Fe2 N8_4 77.6(4) . . ?
N1_5 Fe2 N8_4 88.6(4) . . ?
N36_2 Fe2 N8_4 168.0(4) . . ?
N8_5 Fe2 N8_4 100.4(4) . . ?
N8_6 Fe3 N36_4 173.5(3) . . ?
N8_6 Fe3 N8_1 96.4(3) . . ?
N36_4 Fe3 N8_1 90.0(3) . . ?
N8_6 Fe3 N29_4 98.6(4) . . ?
N36_4 Fe3 N29_4 79.1(4) . . ?
N8_1 Fe3 N29_4 99.8(4) . . ?
N8_6 Fe3 N1_6 80.6(3) . . ?
N36_4 Fe3 N1_6 93.2(3) . . ?
N8_1 Fe3 N1_6 169.9(4) . . ?
N29_4 Fe3 N1_6 90.3(4) . . ?
N8_6 Fe3 N1_1 90.0(4) . . ?
N36_4 Fe3 N1_1 92.4(4) . . ?
N8_1 Fe3 N1_1 78.5(4) . . ?
N29_4 Fe3 N1_1 171.3(3) . . ?
N1_6 Fe3 N1_1 91.8(4) . . ?
N36_3 Fe4 N36_6 93.3(5) . . ?
N36_3 Fe4 N29_6 174.7(4) . . ?
N36_6 Fe4 N29_6 81.7(5) . . ?
N36_3 Fe4 N29_5 87.1(4) . . ?
N36_6 Fe4 N29_5 171.4(5) . . ?
N29_6 Fe4 N29_5 98.1(4) . . ?
N36_3 Fe4 N29_3 79.7(5) . . ?
N36_6 Fe4 N29_3 88.7(5) . . ?
N29_6 Fe4 N29_3 98.5(4) . . ?
N29_5 Fe4 N29_3 99.8(4) . . ?
N36_3 Fe4 N36_5 90.5(5) . . ?
N36_6 Fe4 N36_5 90.9(5) . . ?
N29_6 Fe4 N36_5 91.2(4) . . ?
N29_5 Fe4 N36_5 80.6(5) . . ?
N29_3 Fe4 N36_5 170.1(4) . . ?
C6_1 N1_1 C2_1 117.8(10) . . ?
C6_1 N1_1 Fe3 115.0(8) . . ?
C2_1 N1_1 Fe3 126.8(8) . . ?
N1_1 C2_1 C3_1 123.4(11) . . ?
N1_1 C2_1 H2_1 118.3 . . ?
C3_1 C2_1 H2_1 118.3 . . ?
C4_1 C3_1 C2_1 120.0(13) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 118.1(12) . . ?
C3_1 C4_1 H4_1 121.0 . . ?
C5_1 C4_1 H4_1 121.0 . . ?
C4_1 C5_1 C6_1 116.5(10) . . ?
C4_1 C5_1 H5_1 121.7 . . ?
C6_1 C5_1 H5_1 121.7 . . ?
N1_1 C6_1 C5_1 123.5(11) . . ?
N1_1 C6_1 C7_1 115.8(10) . . ?
C5_1 C6_1 C7_1 120.7(9) . . ?
N8_1 C7_1 C6_1 111.4(9) . . ?
N8_1 C7_1 H7_1 124.3 . . ?
C6_1 C7_1 H7_1 124.3 . . ?
C7_1 N8_1 N9_1 111.5(9) . . ?
C7_1 N8_1 Fe3 119.1(7) . . ?
N9_1 N8_1 Fe3 128.9(8) . . ?
N8_1 N9_1 C10_1 119.4(7) . . ?
N8_1 N9_1 C22_1 116.0(8) . . ?
C10_1 N9_1 C22_1 123.1(8) . . ?
O25_1 C10_1 N9_1 115.6(9) . . ?
O25_1 C10_1 C11_1 126.1(8) . . ?
N9_1 C10_1 C11_1 118.2(7) . . ?
C12_1 C11_1 C23_1 121.4(9) . . ?
C12_1 C11_1 C10_1 120.9(8) . . ?
C23_1 C11_1 C10_1 117.5(8) . . ?
C13_1 C12_1 C11_1 121.1(9) . . ?
C13_1 C12_1 H12_1 119.4 . . ?
C11_1 C12_1 H12_1 119.4 . . ?
C14_1 C13_1 C12_1 117.6(9) . . ?
C14_1 C13_1 H13_1 121.2 . . ?
C12_1 C13_1 H13_1 121.2 . . ?
C13_1 C14_1 C24_1 125.5(9) . . ?
C13_1 C14_1 C15_1 117.1(9) . . ?
C24_1 C14_1 C15_1 117.1(8) . . ?
O26_1 C15_1 N16_1 118.0(9) . . ?
O26_1 C15_1 C14_1 125.2(9) . . ?
N16_1 C15_1 C14_1 116.4(8) . . ?
C15_1 N16_1 C17_1 126.4(8) . . ?
C15_1 N16_1 N29_1 118.8(8) . . ?
C17_1 N16_1 N29_1 114.7(8) . . ?
O27_1 C17_1 N16_1 121.3(9) . . ?
O27_1 C17_1 C18_1 122.3(9) . . ?
N16_1 C17_1 C18_1 116.2(8) . . ?
C19_1 C18_1 C24_1 125.2(9) . . ?
C19_1 C18_1 C17_1 117.8(9) . . ?
C24_1 C18_1 C17_1 116.9(8) . . ?
C18_1 C19_1 C20_1 118.0(9) . . ?
C18_1 C19_1 H19_1 121.0 . . ?
C20_1 C19_1 H19_1 121.0 . . ?
C21_1 C20_1 C19_1 120.3(9) . . ?
C21_1 C20_1 H20_1 119.8 . . ?
C19_1 C20_1 H20_1 119.8 . . ?
C20_1 C21_1 C23_1 118.6(8) . . ?
C20_1 C21_1 C22_1 118.4(8) . . ?
C23_1 C21_1 C22_1 122.8(8) . . ?
O28_1 C22_1 C21_1 124.5(8) . . ?
O28_1 C22_1 N9_1 120.5(9) . . ?
C21_1 C22_1 N9_1 114.7(9) . . ?
C24_1 C23_1 C11_1 115.4(8) . . ?
C24_1 C23_1 C21_1 122.1(7) . . ?
C11_1 C23_1 C21_1 122.5(8) . . ?
C14_1 C24_1 C23_1 118.9(8) . . ?
C14_1 C24_1 C18_1 126.0(8) . . ?
C23_1 C24_1 C18_1 115.1(8) . . ?
C30_1 N29_1 N16_1 104.4(9) . . ?
C30_1 N29_1 Fe1 120.6(7) . . ?
N16_1 N29_1 Fe1 134.6(7) . . ?
N29_1 C30_1 C31_1 109.6(9) . . ?
N29_1 C30_1 H30_1 125.2 . . ?
C31_1 C30_1 H30_1 125.2 . . ?
C32_1 C31_1 N36_1 117.1(12) . . ?
C32_1 C31_1 C30_1 128.4(12) . . ?
N36_1 C31_1 C30_1 114.5(8) . . ?
C31_1 C32_1 C33_1 131.3(13) . . ?
C31_1 C32_1 H32_1 114.4 . . ?
C33_1 C32_1 H32_1 114.4 . . ?
C32_1 C33_1 C34_1 111.4(13) . . ?
C32_1 C33_1 H33_1 124.3 . . ?
C34_1 C33_1 H33_1 124.3 . . ?
C33_1 C34_1 C35_1 120.9(12) . . ?
C33_1 C34_1 H34_1 119.6 . . ?
C35_1 C34_1 H34_1 119.6 . . ?
N36_1 C35_1 C34_1 123.4(12) . . ?
N36_1 C35_1 H35_1 118.3 . . ?
C34_1 C35_1 H35_1 118.3 . . ?
C35_1 N36_1 C31_1 115.4(10) . . ?
C35_1 N36_1 Fe1 128.7(9) . . ?
C31_1 N36_1 Fe1 115.8(7) . . ?
C6_2 N1_2 C2_2 118.3(9) . . ?
C6_2 N1_2 Fe1 113.5(7) . . ?
C2_2 N1_2 Fe1 127.9(7) . . ?
N1_2 C2_2 C3_2 122.7(9) . . ?
N1_2 C2_2 H2_2 118.6 . . ?
C3_2 C2_2 H2_2 118.6 . . ?
C2_2 C3_2 C4_2 119.4(9) . . ?
C2_2 C3_2 H3_2 120.3 . . ?
C4_2 C3_2 H3_2 120.3 . . ?
C5_2 C4_2 C3_2 114.5(9) . . ?
C5_2 C4_2 H4_2 122.8 . . ?
C3_2 C4_2 H4_2 122.8 . . ?
C4_2 C5_2 C6_2 122.0(10) . . ?
C4_2 C5_2 H5_2 119.0 . . ?
C6_2 C5_2 H5_2 119.0 . . ?
N1_2 C6_2 C5_2 120.9(9) . . ?
N1_2 C6_2 C7_2 114.9(9) . . ?
C5_2 C6_2 C7_2 123.8(9) . . ?
N8_2 C7_2 C6_2 114.3(9) . . ?
N8_2 C7_2 H7_2 122.8 . . ?
C6_2 C7_2 H7_2 122.8 . . ?
C7_2 N8_2 N9_2 112.0(9) . . ?
C7_2 N8_2 Fe1 116.4(7) . . ?
N9_2 N8_2 Fe1 129.6(6) . . ?
C22_2 N9_2 N8_2 117.9(9) . . ?
C22_2 N9_2 C10_2 127.9(9) . . ?
N8_2 N9_2 C10_2 114.2(8) . . ?
O25_2 C10_2 C11_2 127.7(12) . . ?
O25_2 C10_2 N9_2 122.5(10) . . ?
C11_2 C10_2 N9_2 109.4(10) . . ?
C23_2 C11_2 C10_2 125.5(11) . . ?
C23_2 C11_2 C12_2 120.1(10) . . ?
C10_2 C11_2 C12_2 114.1(10) . . ?
C13_2 C12_2 C11_2 117.2(10) . . ?
C13_2 C12_2 H12_2 121.4 . . ?
C11_2 C12_2 H12_2 121.4 . . ?
C14_2 C13_2 C12_2 121.0(11) . . ?
C14_2 C13_2 H13_2 119.5 . . ?
C12_2 C13_2 H13_2 119.5 . . ?
C13_2 C14_2 C24_2 121.0(9) . . ?
C13_2 C14_2 C15_2 118.4(11) . . ?
C24_2 C14_2 C15_2 120.1(10) . . ?
O26_2 C15_2 N16_2 118.6(11) . . ?
O26_2 C15_2 C14_2 125.1(12) . . ?
N16_2 C15_2 C14_2 115.5(11) . . ?
C15_2 N16_2 N29_2 119.8(10) . . ?
C15_2 N16_2 C17_2 126.8(10) . . ?
N29_2 N16_2 C17_2 113.4(9) . . ?
O27_2 C17_2 C18_2 131.8(12) . . ?
O27_2 C17_2 N16_2 118.6(11) . . ?
C18_2 C17_2 N16_2 109.5(11) . . ?
C24_2 C18_2 C17_2 128.4(12) . . ?
C24_2 C18_2 C19_2 117.9(10) . . ?
C17_2 C18_2 C19_2 113.7(11) . . ?
C20_2 C19_2 C18_2 118.3(11) . . ?
C20_2 C19_2 H19_2 120.8 . . ?
C18_2 C19_2 H19_2 120.8 . . ?
C19_2 C20_2 C21_2 125.4(12) . . ?
C19_2 C20_2 H20_2 117.3 . . ?
C21_2 C20_2 H20_2 117.3 . . ?
C20_2 C21_2 C23_2 119.6(10) . . ?
C20_2 C21_2 C22_2 123.5(11) . . ?
C23_2 C21_2 C22_2 116.8(10) . . ?
O28_2 C22_2 N9_2 119.7(9) . . ?
O28_2 C22_2 C21_2 122.6(10) . . ?
N9_2 C22_2 C21_2 117.7(11) . . ?
C11_2 C23_2 C21_2 122.0(10) . . ?
C11_2 C23_2 C24_2 124.3(11) . . ?
C21_2 C23_2 C24_2 113.7(9) . . ?
C18_2 C24_2 C14_2 118.9(10) . . ?
C18_2 C24_2 C23_2 125.0(11) . . ?
C14_2 C24_2 C23_2 116.2(9) . . ?
C30_2 N29_2 N16_2 110.1(10) . . ?
C30_2 N29_2 Fe2 117.8(8) . . ?
N16_2 N29_2 Fe2 130.5(7) . . ?
N29_2 C30_2 C31_2 112.9(11) . . ?
N29_2 C30_2 H30_2 123.6 . . ?
C31_2 C30_2 H30_2 123.6 . . ?
N36_2 C31_2 C32_2 120.8(12) . . ?
N36_2 C31_2 C30_2 113.5(11) . . ?
C32_2 C31_2 C30_2 124.7(13) . . ?
C31_2 C32_2 C33_2 117.5(12) . . ?
C31_2 C32_2 H32_2 121.2 . . ?
C33_2 C32_2 H32_2 121.2 . . ?
C34_2 C33_2 C32_2 125.7(13) . . ?
C34_2 C33_2 H33_2 117.1 . . ?
C32_2 C33_2 H33_2 117.1 . . ?
C33_2 C34_2 C35_2 115.4(12) . . ?
C33_2 C34_2 H34_2 122.3 . . ?
C35_2 C34_2 H34_2 122.3 . . ?
N36_2 C35_2 C34_2 120.2(14) . . ?
N36_2 C35_2 H35_2 119.9 . . ?
C34_2 C35_2 H35_2 119.9 . . ?
C35_2 N36_2 C31_2 119.5(11) . . ?
C35_2 N36_2 Fe2 125.3(10) . . ?
C31_2 N36_2 Fe2 115.1(8) . . ?
C6_3 N1_3 C2_3 116.0(12) . . ?
C6_3 N1_3 Fe1 116.5(8) . . ?
C2_3 N1_3 Fe1 127.1(10) . . ?
C3_3 C2_3 N1_3 119.1(15) . . ?
C3_3 C2_3 H2_3 120.5 . . ?
N1_3 C2_3 H2_3 120.5 . . ?
C2_3 C3_3 C4_3 124.4(15) . . ?
C2_3 C3_3 H3_3 117.8 . . ?
C4_3 C3_3 H3_3 117.8 . . ?
C5_3 C4_3 C3_3 115.3(14) . . ?
C5_3 C4_3 H4_3 122.4 . . ?
C3_3 C4_3 H4_3 122.4 . . ?
C6_3 C5_3 C4_3 116.3(15) . . ?
C6_3 C5_3 H5_3 121.8 . . ?
C4_3 C5_3 H5_3 121.8 . . ?
N1_3 C6_3 C5_3 127.5(12) . . ?
N1_3 C6_3 C7_3 111.7(12) . . ?
C5_3 C6_3 C7_3 120.7(13) . . ?
N8_3 C7_3 C6_3 117.4(11) . . ?
N8_3 C7_3 H7_3 121.3 . . ?
C6_3 C7_3 H7_3 121.3 . . ?
C7_3 N8_3 N9_3 109.8(11) . . ?
C7_3 N8_3 Fe1 114.7(8) . . ?
N9_3 N8_3 Fe1 135.4(9) . . ?
N8_3 N9_3 C10_3 117.3(10) . . ?
N8_3 N9_3 C22_3 116.4(8) . . ?
C10_3 N9_3 C22_3 125.8(9) . . ?
O25_3 C10_3 N9_3 119.2(11) . . ?
O25_3 C10_3 C11_3 128.7(11) . . ?
N9_3 C10_3 C11_3 112.0(10) . . ?
C23_3 C11_3 C12_3 127.5(11) . . ?
C23_3 C11_3 C10_3 121.2(10) . . ?
C12_3 C11_3 C10_3 111.0(11) . . ?
C11_3 C12_3 C13_3 115.1(11) . . ?
C11_3 C12_3 H12_3 122.4 . . ?
C13_3 C12_3 H12_3 122.4 . . ?
C14_3 C13_3 C12_3 117.9(10) . . ?
C14_3 C13_3 H13_3 121.0 . . ?
C12_3 C13_3 H13_3 121.0 . . ?
C13_3 C14_3 C24_3 125.8(11) . . ?
C13_3 C14_3 C15_3 116.5(10) . . ?
C24_3 C14_3 C15_3 117.7(11) . . ?
O26_3 C15_3 N16_3 122.1(10) . . ?
O26_3 C15_3 C14_3 121.7(11) . . ?
N16_3 C15_3 C14_3 115.8(9) . . ?
C15_3 N16_3 N29_3 113.2(9) . . ?
C15_3 N16_3 C17_3 128.7(10) . . ?
N29_3 N16_3 C17_3 117.7(10) . . ?
O27_3 C17_3 N16_3 119.0(11) . . ?
O27_3 C17_3 C18_3 133.8(13) . . ?
N16_3 C17_3 C18_3 106.6(11) . . ?
C24_3 C18_3 C19_3 121.5(11) . . ?
C24_3 C18_3 C17_3 128.1(12) . . ?
C19_3 C18_3 C17_3 109.5(12) . . ?
C20_3 C19_3 C18_3 109.3(12) . . ?
C20_3 C19_3 H19_3 125.4 . . ?
C18_3 C19_3 H19_3 125.4 . . ?
C21_3 C20_3 C19_3 129.6(13) . . ?
C21_3 C20_3 H20_3 115.2 . . ?
C19_3 C20_3 H20_3 115.2 . . ?
C20_3 C21_3 C23_3 121.2(12) . . ?
C20_3 C21_3 C22_3 121.3(11) . . ?
C23_3 C21_3 C22_3 117.4(12) . . ?
O28_3 C22_3 N9_3 118.5(10) . . ?
O28_3 C22_3 C21_3 125.8(11) . . ?
N9_3 C22_3 C21_3 115.5(10) . . ?
C11_3 C23_3 C21_3 126.9(11) . . ?
C11_3 C23_3 C24_3 118.6(10) . . ?
C21_3 C23_3 C24_3 114.1(11) . . ?
C18_3 C24_3 C14_3 121.4(11) . . ?
C18_3 C24_3 C23_3 124.0(10) . . ?
C14_3 C24_3 C23_3 114.5(11) . . ?
C30_3 N29_3 N16_3 112.6(11) . . ?
C30_3 N29_3 Fe4 118.7(9) . . ?
N16_3 N29_3 Fe4 127.5(8) . . ?
N29_3 C30_3 C31_3 111.9(13) . . ?
N29_3 C30_3 H30_3 124.0 . . ?
C31_3 C30_3 H30_3 124.0 . . ?
C32_3 C31_3 N36_3 119.0(10) . . ?
C32_3 C31_3 C30_3 124.5(13) . . ?
N36_3 C31_3 C30_3 116.0(10) . . ?
C33_3 C32_3 C31_3 127.2(13) . . ?
C33_3 C32_3 H32_3 116.4 . . ?
C31_3 C32_3 H32_3 116.4 . . ?
C34_3 C33_3 C32_3 112.8(12) . . ?
C34_3 C33_3 H33_3 123.6 . . ?
C32_3 C33_3 H33_3 123.6 . . ?
C33_3 C34_3 C35_3 127.8(13) . . ?
C33_3 C34_3 H34_3 116.1 . . ?
C35_3 C34_3 H34_3 116.1 . . ?
C34_3 C35_3 N36_3 118.6(13) . . ?
C34_3 C35_3 H35_3 120.7 . . ?
N36_3 C35_3 H35_3 120.7 . . ?
C31_3 N36_3 C35_3 114.2(10) . . ?
C31_3 N36_3 Fe4 113.0(7) . . ?
C35_3 N36_3 Fe4 132.6(10) . . ?
C6_4 N1_4 C2_4 112.4(10) . . ?
C6_4 N1_4 Fe2 120.7(7) . . ?
C2_4 N1_4 Fe2 126.5(8) . . ?
N1_4 C2_4 C3_4 123.4(11) . . ?
N1_4 C2_4 H2_4 118.3 . . ?
C3_4 C2_4 H2_4 118.3 . . ?
C4_4 C3_4 C2_4 120.7(11) . . ?
C4_4 C3_4 H3_4 119.7 . . ?
C2_4 C3_4 H3_4 119.7 . . ?
C3_4 C4_4 C5_4 113.3(12) . . ?
C3_4 C4_4 H4_4 123.3 . . ?
C5_4 C4_4 H4_4 123.3 . . ?
C6_4 C5_4 C4_4 120.8(11) . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C5_4 C6_4 N1_4 129.0(10) . . ?
C5_4 C6_4 C7_4 120.9(11) . . ?
N1_4 C6_4 C7_4 110.0(11) . . ?
N8_4 C7_4 C6_4 115.2(11) . . ?
N8_4 C7_4 H7_4 122.4 . . ?
C6_4 C7_4 H7_4 122.4 . . ?
C7_4 N8_4 N9_4 112.9(10) . . ?
C7_4 N8_4 Fe2 116.3(8) . . ?
N9_4 N8_4 Fe2 129.6(7) . . ?
C10_4 N9_4 N8_4 121.1(8) . . ?
C10_4 N9_4 C22_4 125.7(8) . . ?
N8_4 N9_4 C22_4 111.7(7) . . ?
O25_4 C10_4 N9_4 120.7(9) . . ?
O25_4 C10_4 C11_4 126.3(9) . . ?
N9_4 C10_4 C11_4 113.0(8) . . ?
C23_4 C11_4 C12_4 123.4(8) . . ?
C23_4 C11_4 C10_4 121.4(8) . . ?
C12_4 C11_4 C10_4 115.1(8) . . ?
C13_4 C12_4 C11_4 119.1(9) . . ?
C13_4 C12_4 H12_4 120.4 . . ?
C11_4 C12_4 H12_4 120.4 . . ?
C12_4 C13_4 C14_4 118.7(8) . . ?
C12_4 C13_4 H13_4 120.6 . . ?
C14_4 C13_4 H13_4 120.6 . . ?
C24_4 C14_4 C13_4 122.3(8) . . ?
C24_4 C14_4 C15_4 119.3(8) . . ?
C13_4 C14_4 C15_4 118.4(8) . . ?
O26_4 C15_4 N16_4 125.7(9) . . ?
O26_4 C15_4 C14_4 121.2(9) . . ?
N16_4 C15_4 C14_4 113.1(7) . . ?
C17_4 N16_4 C15_4 127.5(8) . . ?
C17_4 N16_4 N29_4 118.6(8) . . ?
C15_4 N16_4 N29_4 113.9(7) . . ?
O27_4 C17_4 N16_4 120.4(9) . . ?
O27_4 C17_4 C18_4 118.2(9) . . ?
N16_4 C17_4 C18_4 120.9(9) . . ?
C19_4 C18_4 C24_4 124.3(9) . . ?
C19_4 C18_4 C17_4 122.1(9) . . ?
C24_4 C18_4 C17_4 113.6(8) . . ?
C18_4 C19_4 C20_4 117.2(10) . . ?
C18_4 C19_4 H19_4 121.4 . . ?
C20_4 C19_4 H19_4 121.4 . . ?
C21_4 C20_4 C19_4 122.5(10) . . ?
C21_4 C20_4 H20_4 118.8 . . ?
C19_4 C20_4 H20_4 118.8 . . ?
C23_4 C21_4 C20_4 121.3(9) . . ?
C23_4 C21_4 C22_4 119.9(9) . . ?
C20_4 C21_4 C22_4 118.7(9) . . ?
O28_4 C22_4 N9_4 120.7(9) . . ?
O28_4 C22_4 C21_4 124.4(9) . . ?
N9_4 C22_4 C21_4 114.6(8) . . ?
C11_4 C23_4 C21_4 123.6(9) . . ?
C11_4 C23_4 C24_4 119.4(7) . . ?
C21_4 C23_4 C24_4 116.4(8) . . ?
C18_4 C24_4 C14_4 125.2(8) . . ?
C18_4 C24_4 C23_4 118.1(7) . . ?
C14_4 C24_4 C23_4 116.6(7) . . ?
C30_4 N29_4 N16_4 111.2(9) . . ?
C30_4 N29_4 Fe3 119.1(7) . . ?
N16_4 N29_4 Fe3 129.6(6) . . ?
N29_4 C30_4 C31_4 111.2(10) . . ?
N29_4 C30_4 H30_4 124.4 . . ?
C31_4 C30_4 H30_4 124.4 . . ?
N36_4 C31_4 C32_4 122.8(10) . . ?
N36_4 C31_4 C30_4 115.3(9) . . ?
C32_4 C31_4 C30_4 121.6(11) . . ?
C33_4 C32_4 C31_4 116.8(12) . . ?
C33_4 C32_4 H32_4 121.6 . . ?
C31_4 C32_4 H32_4 121.6 . . ?
C32_4 C33_4 C34_4 123.4(10) . . ?
C32_4 C33_4 H33_4 118.3 . . ?
C34_4 C33_4 H33_4 118.3 . . ?
C33_4 C34_4 C35_4 112.1(10) . . ?
C33_4 C34_4 H34_4 124.0 . . ?
C35_4 C34_4 H34_4 124.0 . . ?
N36_4 C35_4 C34_4 125.0(12) . . ?
N36_4 C35_4 H35_4 117.5 . . ?
C34_4 C35_4 H35_4 117.5 . . ?
C35_4 N36_4 C31_4 119.5(9) . . ?
C35_4 N36_4 Fe3 125.2(8) . . ?
C31_4 N36_4 Fe3 115.3(6) . . ?
C2_5 N1_5 C6_5 115.5(10) . . ?
C2_5 N1_5 Fe2 131.6(8) . . ?
C6_5 N1_5 Fe2 112.5(7) . . ?
N1_5 C2_5 C3_5 126.2(12) . . ?
N1_5 C2_5 H2_5 116.9 . . ?
C3_5 C2_5 H2_5 116.9 . . ?
C2_5 C3_5 C4_5 119.6(13) . . ?
C2_5 C3_5 H3_5 120.2 . . ?
C4_5 C3_5 H3_5 120.2 . . ?
C5_5 C4_5 C3_5 119.7(13) . . ?
C5_5 C4_5 H4_5 120.2 . . ?
C3_5 C4_5 H4_5 120.2 . . ?
C4_5 C5_5 C6_5 118.9(12) . . ?
C4_5 C5_5 H5_5 120.6 . . ?
C6_5 C5_5 H5_5 120.6 . . ?
C7_5 C6_5 N1_5 112.7(10) . . ?
C7_5 C6_5 C5_5 127.0(11) . . ?
N1_5 C6_5 C5_5 119.7(11) . . ?
N8_5 C7_5 C6_5 122.0(12) . . ?
N8_5 C7_5 H7_5 119.0 . . ?
C6_5 C7_5 H7_5 119.0 . . ?
C7_5 N8_5 N9_5 114.1(10) . . ?
C7_5 N8_5 Fe2 111.2(9) . . ?
N9_5 N8_5 Fe2 133.6(7) . . ?
C10_5 N9_5 N8_5 122.2(9) . . ?
C10_5 N9_5 C22_5 124.2(10) . . ?
N8_5 N9_5 C22_5 113.6(8) . . ?
O25_5 C10_5 N9_5 118.0(12) . . ?
O25_5 C10_5 C11_5 122.0(12) . . ?
N9_5 C10_5 C11_5 119.9(10) . . ?
C12_5 C11_5 C10_5 123.3(12) . . ?
C12_5 C11_5 C23_5 117.6(11) . . ?
C10_5 C11_5 C23_5 119.1(10) . . ?
C13_5 C12_5 C11_5 120.9(12) . . ?
C13_5 C12_5 H12_5 119.5 . . ?
C11_5 C12_5 H12_5 119.5 . . ?
C12_5 C13_5 C14_5 122.3(11) . . ?
C12_5 C13_5 H13_5 118.9 . . ?
C14_5 C13_5 H13_5 118.9 . . ?
C13_5 C14_5 C15_5 118.3(10) . . ?
C13_5 C14_5 C24_5 115.2(12) . . ?
C15_5 C14_5 C24_5 126.5(11) . . ?
O26_5 C15_5 C14_5 128.1(11) . . ?
O26_5 C15_5 N16_5 119.3(12) . . ?
C14_5 C15_5 N16_5 112.6(9) . . ?
N29_5 N16_5 C17_5 122.8(9) . . ?
N29_5 N16_5 C15_5 114.2(9) . . ?
C17_5 N16_5 C15_5 121.8(10) . . ?
O27_5 C17_5 C18_5 124.5(10) . . ?
O27_5 C17_5 N16_5 113.7(10) . . ?
C18_5 C17_5 N16_5 121.2(10) . . ?
C19_5 C18_5 C24_5 118.0(11) . . ?
C19_5 C18_5 C17_5 120.3(10) . . ?
C24_5 C18_5 C17_5 121.7(10) . . ?
C18_5 C19_5 C20_5 123.5(11) . . ?
C18_5 C19_5 H19_5 118.2 . . ?
C20_5 C19_5 H19_5 118.2 . . ?
C21_5 C20_5 C19_5 118.4(11) . . ?
C21_5 C20_5 H20_5 120.8 . . ?
C19_5 C20_5 H20_5 120.8 . . ?
C20_5 C21_5 C22_5 120.3(11) . . ?
C20_5 C21_5 C23_5 116.3(11) . . ?
C22_5 C21_5 C23_5 123.3(11) . . ?
O28_5 C22_5 C21_5 125.5(10) . . ?
O28_5 C22_5 N9_5 119.3(11) . . ?
C21_5 C22_5 N9_5 115.2(10) . . ?
C24_5 C23_5 C11_5 121.7(11) . . ?
C24_5 C23_5 C21_5 121.1(11) . . ?
C11_5 C23_5 C21_5 117.2(11) . . ?
C23_5 C24_5 C18_5 121.6(11) . . ?
C23_5 C24_5 C14_5 122.2(12) . . ?
C18_5 C24_5 C14_5 115.4(12) . . ?
C30_5 N29_5 N16_5 114.1(10) . . ?
C30_5 N29_5 Fe4 114.7(9) . . ?
N16_5 N29_5 Fe4 129.7(7) . . ?
N29_5 C30_5 C31_5 119.2(13) . . ?
N29_5 C30_5 H30_5 120.4 . . ?
C31_5 C30_5 H30_5 120.4 . . ?
C32_5 C31_5 N36_5 122.3(14) . . ?
C32_5 C31_5 C30_5 124.2(14) . . ?
N36_5 C31_5 C30_5 113.5(12) . . ?
C33_5 C32_5 C31_5 119.2(18) . . ?
C33_5 C32_5 H32_5 120.4 . . ?
C31_5 C32_5 H32_5 120.4 . . ?
C32_5 C33_5 C34_5 120(2) . . ?
C32_5 C33_5 H33_5 120.2 . . ?
C34_5 C33_5 H33_5 120.2 . . ?
C35_5 C34_5 C33_5 122(2) . . ?
C35_5 C34_5 H34_5 118.8 . . ?
C33_5 C34_5 H34_5 118.8 . . ?
C34_5 C35_5 N36_5 120.1(18) . . ?
C34_5 C35_5 H35_5 120.0 . . ?
N36_5 C35_5 H35_5 120.0 . . ?
C35_5 N36_5 C31_5 116.1(13) . . ?
C35_5 N36_5 Fe4 131.9(11) . . ?
C31_5 N36_5 Fe4 111.9(9) . . ?
C2_6 N1_6 C6_6 118.3(9) . . ?
C2_6 N1_6 Fe3 129.3(8) . . ?
C6_6 N1_6 Fe3 112.3(6) . . ?
N1_6 C2_6 C3_6 123.7(11) . . ?
N1_6 C2_6 H2_6 118.1 . . ?
C3_6 C2_6 H2_6 118.1 . . ?
C2_6 C3_6 C4_6 121.1(9) . . ?
C2_6 C3_6 H3_6 119.4 . . ?
C4_6 C3_6 H3_6 119.4 . . ?
C3_6 C4_6 C5_6 114.2(10) . . ?
C3_6 C4_6 H4_6 122.9 . . ?
C5_6 C4_6 H4_6 122.9 . . ?
C6_6 C5_6 C4_6 116.5(10) . . ?
C6_6 C5_6 H5_6 121.8 . . ?
C4_6 C5_6 H5_6 121.8 . . ?
N1_6 C6_6 C5_6 126.0(9) . . ?
N1_6 C6_6 C7_6 117.1(8) . . ?
C5_6 C6_6 C7_6 116.9(9) . . ?
N8_6 C7_6 C6_6 113.4(8) . . ?
N8_6 C7_6 H7_6 123.3 . . ?
C6_6 C7_6 H7_6 123.3 . . ?
C7_6 N8_6 N9_6 116.1(8) . . ?
C7_6 N8_6 Fe3 116.0(6) . . ?
N9_6 N8_6 Fe3 126.9(6) . . ?
C10_6 N9_6 N8_6 117.3(7) . . ?
C10_6 N9_6 C22_6 125.8(7) . . ?
N8_6 N9_6 C22_6 116.1(7) . . ?
O25_6 C10_6 N9_6 120.2(8) . . ?
O25_6 C10_6 C11_6 124.2(9) . . ?
N9_6 C10_6 C11_6 115.5(7) . . ?
C23_6 C11_6 C12_6 121.9(9) . . ?
C23_6 C11_6 C10_6 119.6(8) . . ?
C12_6 C11_6 C10_6 118.3(8) . . ?
C13_6 C12_6 C11_6 118.7(10) . . ?
C13_6 C12_6 H12_6 120.7 . . ?
C11_6 C12_6 H12_6 120.7 . . ?
C14_6 C13_6 C12_6 120.9(10) . . ?
C14_6 C13_6 H13_6 119.6 . . ?
C12_6 C13_6 H13_6 119.6 . . ?
C13_6 C14_6 C24_6 122.3(9) . . ?
C13_6 C14_6 C15_6 118.2(9) . . ?
C24_6 C14_6 C15_6 119.2(9) . . ?
O26_6 C15_6 N16_6 118.2(10) . . ?
O26_6 C15_6 C14_6 127.1(11) . . ?
N16_6 C15_6 C14_6 114.0(9) . . ?
C15_6 N16_6 N29_6 117.0(8) . . ?
C15_6 N16_6 C17_6 128.8(8) . . ?
N29_6 N16_6 C17_6 114.1(8) . . ?
O27_6 C17_6 N16_6 120.2(9) . . ?
O27_6 C17_6 C18_6 124.6(10) . . ?
N16_6 C17_6 C18_6 115.0(8) . . ?
C19_6 C18_6 C24_6 125.9(8) . . ?
C19_6 C18_6 C17_6 116.6(8) . . ?
C24_6 C18_6 C17_6 116.9(8) . . ?
C18_6 C19_6 C20_6 117.0(9) . . ?
C18_6 C19_6 H19_6 121.5 . . ?
C20_6 C19_6 H19_6 121.5 . . ?
C21_6 C20_6 C19_6 121.1(9) . . ?
C21_6 C20_6 H20_6 119.4 . . ?
C19_6 C20_6 H20_6 119.4 . . ?
C20_6 C21_6 C23_6 118.5(8) . . ?
C20_6 C21_6 C22_6 120.0(8) . . ?
C23_6 C21_6 C22_6 121.5(8) . . ?
O28_6 C22_6 C21_6 122.2(8) . . ?
O28_6 C22_6 N9_6 122.9(8) . . ?
C21_6 C22_6 N9_6 114.6(8) . . ?
C11_6 C23_6 C21_6 121.8(8) . . ?
C11_6 C23_6 C24_6 116.8(9) . . ?
C21_6 C23_6 C24_6 121.4(8) . . ?
C14_6 C24_6 C18_6 125.6(8) . . ?
C14_6 C24_6 C23_6 118.9(8) . . ?
C18_6 C24_6 C23_6 115.4(8) . . ?
C30_6 N29_6 N16_6 117.1(10) . . ?
C30_6 N29_6 Fe4 114.4(7) . . ?
N16_6 N29_6 Fe4 126.9(8) . . ?
N29_6 C30_6 C31_6 115.7(12) . . ?
N29_6 C30_6 H30_6 122.1 . . ?
C31_6 C30_6 H30_6 122.1 . . ?
C32_6 C31_6 N36_6 120.5(13) . . ?
C32_6 C31_6 C30_6 123.3(14) . . ?
N36_6 C31_6 C30_6 116.2(12) . . ?
C31_6 C32_6 C33_6 125.6(16) . . ?
C31_6 C32_6 H32_6 117.2 . . ?
C33_6 C32_6 H32_6 117.2 . . ?
C34_6 C33_6 C32_6 112.8(14) . . ?
C34_6 C33_6 H33_6 123.6 . . ?
C32_6 C33_6 H33_6 123.6 . . ?
C33_6 C34_6 C35_6 119.6(14) . . ?
C33_6 C34_6 H34_6 120.2 . . ?
C35_6 C34_6 H34_6 120.2 . . ?
N36_6 C35_6 C34_6 122.2(13) . . ?
N36_6 C35_6 H35_6 118.9 . . ?
C34_6 C35_6 H35_6 118.9 . . ?
C35_6 N36_6 C31_6 118.2(13) . . ?
C35_6 N36_6 Fe4 129.9(11) . . ?
C31_6 N36_6 Fe4 111.1(8) . . ?
N8_7 Fe5 N8_8 94.8(3) . . ?
N8_7 Fe5 N1_7 79.7(3) . . ?
N8_8 Fe5 N1_7 92.1(4) . . ?
N8_7 Fe5 N1_8 167.8(3) . . ?
N8_8 Fe5 N1_8 79.7(3) . . ?
N1_7 Fe5 N1_8 89.6(3) . . ?
N8_7 Fe5 N8_9 100.9(3) . . ?
N8_8 Fe5 N8_9 95.3(3) . . ?
N1_7 Fe5 N8_9 172.4(3) . . ?
N1_8 Fe5 N8_9 90.5(3) . . ?
N8_7 Fe5 N1_9 92.4(3) . . ?
N8_8 Fe5 N1_9 172.3(3) . . ?
N1_7 Fe5 N1_9 91.7(3) . . ?
N1_8 Fe5 N1_9 93.7(3) . . ?
N8_9 Fe5 N1_9 80.7(3) . . ?
N29_11 Fe8 N36_11 80.6(3) . . ?
N29_11 Fe8 N36_9 89.7(4) . . ?
N36_11 Fe8 N36_9 90.6(4) . . ?
N29_11 Fe8 N36_12 174.0(4) . . ?
N36_11 Fe8 N36_12 93.5(4) . . ?
N36_9 Fe8 N36_12 89.5(4) . . ?
N29_11 Fe8 N29_9 96.2(3) . . ?
N36_11 Fe8 N29_9 171.4(3) . . ?
N36_9 Fe8 N29_9 81.4(3) . . ?
N36_12 Fe8 N29_9 89.6(3) . . ?
N29_11 Fe8 N29_12 100.4(3) . . ?
N36_11 Fe8 N29_12 89.5(3) . . ?
N36_9 Fe8 N29_12 169.8(3) . . ?
N36_12 Fe8 N29_12 80.3(4) . . ?
N29_9 Fe8 N29_12 99.0(3) . . ?
N8_11 Fe6 N1_11 80.7(3) . . ?
N8_11 Fe6 N1_10 89.3(3) . . ?
N1_11 Fe6 N1_10 89.2(3) . . ?
N8_11 Fe6 N29_7 100.3(3) . . ?
N1_11 Fe6 N29_7 88.6(3) . . ?
N1_10 Fe6 N29_7 169.7(3) . . ?
N8_11 Fe6 N8_10 92.9(2) . . ?
N1_11 Fe6 N8_10 168.9(3) . . ?
N1_10 Fe6 N8_10 81.7(3) . . ?
N29_7 Fe6 N8_10 101.5(3) . . ?
N8_11 Fe6 N36_7 175.9(3) . . ?
N1_11 Fe6 N36_7 95.2(3) . . ?
N1_10 Fe6 N36_7 91.0(3) . . ?
N29_7 Fe6 N36_7 79.2(3) . . ?
N8_10 Fe6 N36_7 91.2(3) . . ?
N36_8 Fe7 N29_8 80.8(3) . . ?
N36_8 Fe7 N1_12 89.5(3) . . ?
N29_8 Fe7 N1_12 92.6(3) . . ?
N36_8 Fe7 N8_12 169.4(4) . . ?
N29_8 Fe7 N8_12 94.2(3) . . ?
N1_12 Fe7 N8_12 81.4(3) . . ?
N36_8 Fe7 N36_10 93.0(3) . . ?
N29_8 Fe7 N36_10 173.4(3) . . ?
N1_12 Fe7 N36_10 89.4(3) . . ?
N8_12 Fe7 N36_10 92.3(3) . . ?
N36_8 Fe7 N29_10 90.7(3) . . ?
N29_8 Fe7 N29_10 96.2(3) . . ?
N1_12 Fe7 N29_10 171.1(3) . . ?
N8_12 Fe7 N29_10 99.2(3) . . ?
N36_10 Fe7 N29_10 81.7(3) . . ?
C2_7 N1_7 C6_7 114.2(9) . . ?
C2_7 N1_7 Fe5 130.0(8) . . ?
C6_7 N1_7 Fe5 115.5(7) . . ?
N1_7 C2_7 C3_7 125.3(12) . . ?
N1_7 C2_7 H2_7 117.3 . . ?
C3_7 C2_7 H2_7 117.3 . . ?
C2_7 C3_7 C4_7 120.3(15) . . ?
C2_7 C3_7 H3_7 119.9 . . ?
C4_7 C3_7 H3_7 119.9 . . ?
C3_7 C4_7 C5_7 115.5(12) . . ?
C3_7 C4_7 H4_7 122.3 . . ?
C5_7 C4_7 H4_7 122.3 . . ?
C6_7 C5_7 C4_7 119.0(13) . . ?
C6_7 C5_7 H5_7 120.5 . . ?
C4_7 C5_7 H5_7 120.5 . . ?
C5_7 C6_7 N1_7 125.4(10) . . ?
C5_7 C6_7 C7_7 121.3(10) . . ?
N1_7 C6_7 C7_7 113.2(8) . . ?
N8_7 C7_7 C6_7 111.2(8) . . ?
N8_7 C7_7 H7_7 124.4 . . ?
C6_7 C7_7 H7_7 124.4 . . ?
C7_7 N8_7 N9_7 108.6(7) . . ?
C7_7 N8_7 Fe5 118.5(6) . . ?
N9_7 N8_7 Fe5 132.6(5) . . ?
C10_7 N9_7 C22_7 128.3(6) . . ?
C10_7 N9_7 N8_7 119.2(6) . . ?
C22_7 N9_7 N8_7 110.4(6) . . ?
O25_7 C10_7 N9_7 121.9(7) . . ?
O25_7 C10_7 C11_7 121.1(7) . . ?
N9_7 C10_7 C11_7 116.9(6) . . ?
C12_7 C11_7 C23_7 123.5(7) . . ?
C12_7 C11_7 C10_7 120.5(7) . . ?
C23_7 C11_7 C10_7 115.9(7) . . ?
C11_7 C12_7 C13_7 118.8(8) . . ?
C11_7 C12_7 H12_7 120.6 . . ?
C13_7 C12_7 H12_7 120.6 . . ?
C14_7 C13_7 C12_7 120.3(8) . . ?
C14_7 C13_7 H13_7 119.8 . . ?
C12_7 C13_7 H13_7 119.8 . . ?
C13_7 C14_7 C24_7 123.2(8) . . ?
C13_7 C14_7 C15_7 118.4(7) . . ?
C24_7 C14_7 C15_7 118.1(7) . . ?
O26_7 C15_7 N16_7 122.2(8) . . ?
O26_7 C15_7 C14_7 123.2(8) . . ?
N16_7 C15_7 C14_7 114.3(6) . . ?
C17_7 N16_7 C15_7 127.9(6) . . ?
C17_7 N16_7 N29_7 118.3(6) . . ?
C15_7 N16_7 N29_7 113.7(6) . . ?
O27_7 C17_7 N16_7 121.2(7) . . ?
O27_7 C17_7 C18_7 123.3(8) . . ?
N16_7 C17_7 C18_7 115.5(6) . . ?
C24_7 C18_7 C19_7 124.3(7) . . ?
C24_7 C18_7 C17_7 117.6(6) . . ?
C19_7 C18_7 C17_7 118.2(7) . . ?
C18_7 C19_7 C20_7 119.3(7) . . ?
C18_7 C19_7 H19_7 120.3 . . ?
C20_7 C19_7 H19_7 120.3 . . ?
C19_7 C20_7 C21_7 119.2(7) . . ?
C19_7 C20_7 H20_7 120.4 . . ?
C21_7 C20_7 H20_7 120.4 . . ?
C23_7 C21_7 C20_7 122.1(7) . . ?
C23_7 C21_7 C22_7 118.5(6) . . ?
C20_7 C21_7 C22_7 118.9(7) . . ?
O28_7 C22_7 N9_7 125.1(6) . . ?
O28_7 C22_7 C21_7 122.8(6) . . ?
N9_7 C22_7 C21_7 111.5(6) . . ?
C11_7 C23_7 C21_7 125.7(6) . . ?
C11_7 C23_7 C24_7 117.5(6) . . ?
C21_7 C23_7 C24_7 116.8(6) . . ?
C18_7 C24_7 C14_7 125.9(7) . . ?
C18_7 C24_7 C23_7 117.7(6) . . ?
C14_7 C24_7 C23_7 116.4(7) . . ?
C30_7 N29_7 N16_7 110.5(8) . . ?
C30_7 N29_7 Fe6 119.2(6) . . ?
N16_7 N29_7 Fe6 130.4(5) . . ?
N29_7 C30_7 C31_7 111.7(9) . . ?
N29_7 C30_7 H30_7 124.2 . . ?
C31_7 C30_7 H30_7 124.2 . . ?
N36_7 C31_7 C32_7 125.4(10) . . ?
N36_7 C31_7 C30_7 115.5(8) . . ?
C32_7 C31_7 C30_7 119.0(10) . . ?
C31_7 C32_7 C33_7 117.2(11) . . ?
C31_7 C32_7 H32_7 121.4 . . ?
C33_7 C32_7 H32_7 121.4 . . ?
C34_7 C33_7 C32_7 118.4(9) . . ?
C34_7 C33_7 H33_7 120.8 . . ?
C32_7 C33_7 H33_7 120.8 . . ?
C33_7 C34_7 C35_7 120.5(10) . . ?
C33_7 C34_7 H34_7 119.7 . . ?
C35_7 C34_7 H34_7 119.7 . . ?
N36_7 C35_7 C34_7 119.4(10) . . ?
N36_7 C35_7 H35_7 120.3 . . ?
C34_7 C35_7 H35_7 120.3 . . ?
C31_7 N36_7 C35_7 118.9(8) . . ?
C31_7 N36_7 Fe6 114.4(6) . . ?
C35_7 N36_7 Fe6 126.7(7) . . ?
C6_8 N1_8 C2_8 115.1(9) . . ?
C6_8 N1_8 Fe5 116.0(5) . . ?
C2_8 N1_8 Fe5 128.7(8) . . ?
C3_8 C2_8 N1_8 123.3(12) . . ?
C3_8 C2_8 H2_8 118.4 . . ?
N1_8 C2_8 H2_8 118.4 . . ?
C2_8 C3_8 C4_8 118.8(10) . . ?
C2_8 C3_8 H3_8 120.6 . . ?
C4_8 C3_8 H3_8 120.6 . . ?
C5_8 C4_8 C3_8 124.2(11) . . ?
C5_8 C4_8 H4_8 117.9 . . ?
C3_8 C4_8 H4_8 117.9 . . ?
C4_8 C5_8 C6_8 112.1(11) . . ?
C4_8 C5_8 H5_8 123.9 . . ?
C6_8 C5_8 H5_8 123.9 . . ?
N1_8 C6_8 C5_8 125.3(9) . . ?
N1_8 C6_8 C7_8 108.1(8) . . ?
C5_8 C6_8 C7_8 126.6(10) . . ?
N8_8 C7_8 C6_8 118.4(10) . . ?
N8_8 C7_8 H7_8 120.8 . . ?
C6_8 C7_8 H7_8 120.8 . . ?
C7_8 N8_8 N9_8 111.3(8) . . ?
C7_8 N8_8 Fe5 117.7(7) . . ?
N9_8 N8_8 Fe5 130.4(6) . . ?
C22_8 N9_8 N8_8 118.4(6) . . ?
C22_8 N9_8 C10_8 124.9(7) . . ?
N8_8 N9_8 C10_8 116.7(7) . . ?
O25_8 C10_8 N9_8 120.7(7) . . ?
O25_8 C10_8 C11_8 122.7(7) . . ?
N9_8 C10_8 C11_8 116.0(7) . . ?
C12_8 C11_8 C23_8 118.7(7) . . ?
C12_8 C11_8 C10_8 119.5(7) . . ?
C23_8 C11_8 C10_8 121.6(7) . . ?
C11_8 C12_8 C13_8 120.6(8) . . ?
C11_8 C12_8 H12_8 119.7 . . ?
C13_8 C12_8 H12_8 119.7 . . ?
C14_8 C13_8 C12_8 120.5(7) . . ?
C14_8 C13_8 H13_8 119.8 . . ?
C12_8 C13_8 H13_8 119.8 . . ?
C13_8 C14_8 C24_8 119.7(7) . . ?
C13_8 C14_8 C15_8 119.8(7) . . ?
C24_8 C14_8 C15_8 120.4(7) . . ?
O26_8 C15_8 N16_8 122.3(7) . . ?
O26_8 C15_8 C14_8 123.0(8) . . ?
N16_8 C15_8 C14_8 114.5(6) . . ?
C17_8 N16_8 C15_8 127.5(7) . . ?
C17_8 N16_8 N29_8 118.3(6) . . ?
C15_8 N16_8 N29_8 114.2(6) . . ?
O27_8 C17_8 N16_8 119.0(7) . . ?
O27_8 C17_8 C18_8 122.1(7) . . ?
N16_8 C17_8 C18_8 118.9(7) . . ?
C19_8 C18_8 C24_8 122.5(7) . . ?
C19_8 C18_8 C17_8 121.1(8) . . ?
C24_8 C18_8 C17_8 116.3(7) . . ?
C18_8 C19_8 C20_8 118.6(7) . . ?
C18_8 C19_8 H19_8 120.7 . . ?
C20_8 C19_8 H19_8 120.7 . . ?
C21_8 C20_8 C19_8 122.9(7) . . ?
C21_8 C20_8 H20_8 118.5 . . ?
C19_8 C20_8 H20_8 118.5 . . ?
C20_8 C21_8 C23_8 115.8(7) . . ?
C20_8 C21_8 C22_8 122.4(7) . . ?
C23_8 C21_8 C22_8 121.3(7) . . ?
O28_8 C22_8 N9_8 120.7(7) . . ?
O28_8 C22_8 C21_8 121.8(8) . . ?
N9_8 C22_8 C21_8 117.5(7) . . ?
C24_8 C23_8 C21_8 122.6(7) . . ?
C24_8 C23_8 C11_8 119.6(7) . . ?
C21_8 C23_8 C11_8 117.7(7) . . ?
C23_8 C24_8 C18_8 117.4(6) . . ?
C23_8 C24_8 C14_8 120.7(7) . . ?
C18_8 C24_8 C14_8 121.9(7) . . ?
C30_8 N29_8 N16_8 111.9(7) . . ?
C30_8 N29_8 Fe7 115.8(6) . . ?
N16_8 N29_8 Fe7 131.5(6) . . ?
N29_8 C30_8 C31_8 118.3(9) . . ?
N29_8 C30_8 H30_8 120.9 . . ?
C31_8 C30_8 H30_8 120.9 . . ?
C32_8 C31_8 C30_8 129.4(9) . . ?
C32_8 C31_8 N36_8 121.8(9) . . ?
C30_8 C31_8 N36_8 108.7(8) . . ?
C33_8 C32_8 C31_8 119.3(11) . . ?
C33_8 C32_8 H32_8 120.4 . . ?
C31_8 C32_8 H32_8 120.4 . . ?
C34_8 C33_8 C32_8 122.5(11) . . ?
C34_8 C33_8 H33_8 118.7 . . ?
C32_8 C33_8 H33_8 118.7 . . ?
C33_8 C34_8 C35_8 120.4(11) . . ?
C33_8 C34_8 H34_8 119.8 . . ?
C35_8 C34_8 H34_8 119.8 . . ?
C34_8 C35_8 N36_8 120.3(10) . . ?
C34_8 C35_8 H35_8 119.8 . . ?
N36_8 C35_8 H35_8 119.8 . . ?
C35_8 N36_8 C31_8 115.6(8) . . ?
C35_8 N36_8 Fe7 128.2(7) . . ?
C31_8 N36_8 Fe7 116.1(6) . . ?
C2_9 N1_9 C6_9 118.3(10) . . ?
C2_9 N1_9 Fe5 126.9(8) . . ?
C6_9 N1_9 Fe5 114.5(6) . . ?
N1_9 C2_9 C3_9 125.5(12) . . ?
N1_9 C2_9 H2_9 117.2 . . ?
C3_9 C2_9 H2_9 117.2 . . ?
C4_9 C3_9 C2_9 115.8(10) . . ?
C4_9 C3_9 H3_9 122.1 . . ?
C2_9 C3_9 H3_9 122.1 . . ?
C3_9 C4_9 C5_9 121.2(10) . . ?
C3_9 C4_9 H4_9 119.4 . . ?
C5_9 C4_9 H4_9 119.4 . . ?
C6_9 C5_9 C4_9 111.3(10) . . ?
C6_9 C5_9 H5_9 124.4 . . ?
C4_9 C5_9 H5_9 124.4 . . ?
N1_9 C6_9 C5_9 127.4(9) . . ?
N1_9 C6_9 C7_9 114.7(8) . . ?
C5_9 C6_9 C7_9 117.8(9) . . ?
N8_9 C7_9 C6_9 115.7(8) . . ?
N8_9 C7_9 H7_9 122.1 . . ?
C6_9 C7_9 H7_9 122.1 . . ?
C7_9 N8_9 N9_9 109.9(7) . . ?
C7_9 N8_9 Fe5 114.4(6) . . ?
N9_9 N8_9 Fe5 135.6(5) . . ?
C22_9 N9_9 C10_9 125.7(7) . . ?
C22_9 N9_9 N8_9 118.6(7) . . ?
C10_9 N9_9 N8_9 115.3(6) . . ?
O25_9 C10_9 N9_9 122.7(7) . . ?
O25_9 C10_9 C11_9 117.8(7) . . ?
N9_9 C10_9 C11_9 119.2(7) . . ?
C12_9 C11_9 C10_9 124.5(7) . . ?
C12_9 C11_9 C23_9 119.4(8) . . ?
C10_9 C11_9 C23_9 116.1(7) . . ?
C11_9 C12_9 C13_9 126.0(8) . . ?
C11_9 C12_9 H12_9 117.0 . . ?
C13_9 C12_9 H12_9 117.0 . . ?
C12_9 C13_9 C14_9 115.4(7) . . ?
C12_9 C13_9 H13_9 122.3 . . ?
C14_9 C13_9 H13_9 122.3 . . ?
C24_9 C14_9 C13_9 120.3(8) . . ?
C24_9 C14_9 C15_9 120.5(7) . . ?
C13_9 C14_9 C15_9 119.2(7) . . ?
O26_9 C15_9 N16_9 122.4(9) . . ?
O26_9 C15_9 C14_9 122.7(8) . . ?
N16_9 C15_9 C14_9 114.9(6) . . ?
C17_9 N16_9 C15_9 124.1(7) . . ?
C17_9 N16_9 N29_9 117.7(7) . . ?
C15_9 N16_9 N29_9 115.5(6) . . ?
O27_9 C17_9 N16_9 120.9(7) . . ?
O27_9 C17_9 C18_9 117.7(7) . . ?
N16_9 C17_9 C18_9 121.4(7) . . ?
C19_9 C18_9 C24_9 117.2(8) . . ?
C19_9 C18_9 C17_9 125.0(7) . . ?
C24_9 C18_9 C17_9 117.8(7) . . ?
C20_9 C19_9 C18_9 122.8(8) . . ?
C20_9 C19_9 H19_9 118.6 . . ?
C18_9 C19_9 H19_9 118.6 . . ?
C19_9 C20_9 C21_9 122.9(8) . . ?
C19_9 C20_9 H20_9 118.5 . . ?
C21_9 C20_9 H20_9 118.5 . . ?
C23_9 C21_9 C20_9 116.1(7) . . ?
C23_9 C21_9 C22_9 120.1(7) . . ?
C20_9 C21_9 C22_9 123.8(7) . . ?
O28_9 C22_9 N9_9 120.1(9) . . ?
O28_9 C22_9 C21_9 122.4(8) . . ?
N9_9 C22_9 C21_9 116.9(7) . . ?
C21_9 C23_9 C24_9 122.0(7) . . ?
C21_9 C23_9 C11_9 121.1(7) . . ?
C24_9 C23_9 C11_9 116.6(7) . . ?
C23_9 C24_9 C14_9 121.7(8) . . ?
C23_9 C24_9 C18_9 118.9(7) . . ?
C14_9 C24_9 C18_9 119.3(7) . . ?
C30_9 N29_9 N16_9 113.6(7) . . ?
C30_9 N29_9 Fe8 114.1(6) . . ?
N16_9 N29_9 Fe8 132.1(6) . . ?
N29_9 C30_9 C31_9 117.5(9) . . ?
N29_9 C30_9 H30_9 121.3 . . ?
C31_9 C30_9 H30_9 121.3 . . ?
C32_9 C31_9 C30_9 123.6(10) . . ?
C32_9 C31_9 N36_9 122.2(10) . . ?
C30_9 C31_9 N36_9 114.0(9) . . ?
C31_9 C32_9 C33_9 118.0(11) . . ?
C31_9 C32_9 H32_9 121.0 . . ?
C33_9 C32_9 H32_9 121.0 . . ?
C34_9 C33_9 C32_9 120.2(12) . . ?
C34_9 C33_9 H33_9 119.9 . . ?
C32_9 C33_9 H33_9 119.9 . . ?
C33_9 C34_9 C35_9 117.3(11) . . ?
C33_9 C34_9 H34_9 121.3 . . ?
C35_9 C34_9 H34_9 121.3 . . ?
N36_9 C35_9 C34_9 125.0(11) . . ?
N36_9 C35_9 H35_9 117.5 . . ?
C34_9 C35_9 H35_9 117.5 . . ?
C35_9 N36_9 C31_9 116.3(10) . . ?
C35_9 N36_9 Fe8 131.2(8) . . ?
C31_9 N36_9 Fe8 112.5(7) . . ?
C2_10 N1_10 C6_10 121.5(8) . . ?
C2_10 N1_10 Fe6 128.7(7) . . ?
C6_10 N1_10 Fe6 109.7(5) . . ?
N1_10 C2_10 C3_10 122.0(9) . . ?
N1_10 C2_10 H2_10 119.0 . . ?
C3_10 C2_10 H2_10 119.0 . . ?
C4_10 C3_10 C2_10 118.4(9) . . ?
C4_10 C3_10 H3_10 120.8 . . ?
C2_10 C3_10 H3_10 120.8 . . ?
C3_10 C4_10 C5_10 123.8(9) . . ?
C3_10 C4_10 H4_10 118.1 . . ?
C5_10 C4_10 H4_10 118.1 . . ?
C4_10 C5_10 C6_10 118.2(9) . . ?
C4_10 C5_10 H5_10 120.9 . . ?
C6_10 C5_10 H5_10 120.9 . . ?
C7_10 C6_10 N1_10 117.1(7) . . ?
C7_10 C6_10 C5_10 126.9(8) . . ?
N1_10 C6_10 C5_10 116.0(8) . . ?
N8_10 C7_10 C6_10 117.7(7) . . ?
N8_10 C7_10 H7_10 121.1 . . ?
C6_10 C7_10 H7_10 121.1 . . ?
C7_10 N8_10 N9_10 115.4(6) . . ?
C7_10 N8_10 Fe6 113.1(5) . . ?
N9_10 N8_10 Fe6 131.4(5) . . ?
C10_10 N9_10 N8_10 120.1(6) . . ?
C10_10 N9_10 C22_10 125.0(7) . . ?
N8_10 N9_10 C22_10 113.9(6) . . ?
O25_10 C10_10 N9_10 118.6(8) . . ?
O25_10 C10_10 C11_10 124.6(7) . . ?
N9_10 C10_10 C11_10 116.8(7) . . ?
C12_10 C11_10 C10_10 120.4(7) . . ?
C12_10 C11_10 C23_10 117.9(7) . . ?
C10_10 C11_10 C23_10 121.6(7) . . ?
C13_10 C12_10 C11_10 118.8(8) . . ?
C13_10 C12_10 H12_10 120.6 . . ?
C11_10 C12_10 H12_10 120.6 . . ?
C12_10 C13_10 C14_10 123.0(8) . . ?
C12_10 C13_10 H13_10 118.5 . . ?
C14_10 C13_10 H13_10 118.5 . . ?
C13_10 C14_10 C24_10 116.8(8) . . ?
C13_10 C14_10 C15_10 117.5(7) . . ?
C24_10 C14_10 C15_10 125.4(8) . . ?
O26_10 C15_10 N16_10 120.5(9) . . ?
O26_10 C15_10 C14_10 126.9(9) . . ?
N16_10 C15_10 C14_10 112.4(7) . . ?
N29_10 N16_10 C15_10 114.3(7) . . ?
N29_10 N16_10 C17_10 120.5(7) . . ?
C15_10 N16_10 C17_10 125.1(7) . . ?
O27_10 C17_10 N16_10 116.7(8) . . ?
O27_10 C17_10 C18_10 126.2(8) . . ?
N16_10 C17_10 C18_10 117.1(7) . . ?
C19_10 C18_10 C24_10 116.4(8) . . ?
C19_10 C18_10 C17_10 120.1(8) . . ?
C24_10 C18_10 C17_10 123.4(8) . . ?
C18_10 C19_10 C20_10 122.4(8) . . ?
C18_10 C19_10 H19_10 118.8 . . ?
C20_10 C19_10 H19_10 118.8 . . ?
C21_10 C20_10 C19_10 120.8(8) . . ?
C21_10 C20_10 H20_10 119.6 . . ?
C19_10 C20_10 H20_10 119.6 . . ?
C20_10 C21_10 C22_10 122.8(8) . . ?
C20_10 C21_10 C23_10 115.8(8) . . ?
C22_10 C21_10 C23_10 121.3(7) . . ?
O28_10 C22_10 C21_10 123.7(7) . . ?
O28_10 C22_10 N9_10 119.4(7) . . ?
C21_10 C22_10 N9_10 116.8(7) . . ?
C24_10 C23_10 C11_10 123.0(8) . . ?
C24_10 C23_10 C21_10 119.8(8) . . ?
C11_10 C23_10 C21_10 117.1(7) . . ?
C23_10 C24_10 C18_10 124.5(8) . . ?
C23_10 C24_10 C14_10 120.1(8) . . ?
C18_10 C24_10 C14_10 115.4(8) . . ?
C30_10 N29_10 N16_10 113.4(7) . . ?
C30_10 N29_10 Fe7 112.5(6) . . ?
N16_10 N29_10 Fe7 134.1(5) . . ?
N29_10 C30_10 C31_10 118.8(9) . . ?
N29_10 C30_10 H30_10 120.6 . . ?
C31_10 C30_10 H30_10 120.6 . . ?
C32_10 C31_10 N36_10 121.9(9) . . ?
C32_10 C31_10 C30_10 123.8(10) . . ?
N36_10 C31_10 C30_10 113.9(9) . . ?
C33_10 C32_10 C31_10 120.4(10) . . ?
C33_10 C32_10 H32_10 119.8 . . ?
C31_10 C32_10 H32_10 119.8 . . ?
C32_10 C33_10 C34_10 115.7(10) . . ?
C32_10 C33_10 H33_10 122.1 . . ?
C34_10 C33_10 H33_10 122.1 . . ?
C35_10 C34_10 C33_10 125.4(9) . . ?
C35_10 C34_10 H34_10 117.3 . . ?
C33_10 C34_10 H34_10 117.3 . . ?
C34_10 C35_10 N36_10 120.2(10) . . ?
C34_10 C35_10 H35_10 119.9 . . ?
N36_10 C35_10 H35_10 119.9 . . ?
C35_10 N36_10 C31_10 115.9(8) . . ?
C35_10 N36_10 Fe7 131.2(7) . . ?
C31_10 N36_10 Fe7 112.6(6) . . ?
C2_11 N1_11 C6_11 116.5(8) . . ?
C2_11 N1_11 Fe6 129.8(6) . . ?
C6_11 N1_11 Fe6 113.7(5) . . ?
C3_11 C2_11 N1_11 119.4(9) . . ?
C3_11 C2_11 H2_11 120.3 . . ?
N1_11 C2_11 H2_11 120.3 . . ?
C2_11 C3_11 C4_11 126.7(9) . . ?
C2_11 C3_11 H3_11 116.7 . . ?
C4_11 C3_11 H3_11 116.7 . . ?
C3_11 C4_11 C5_11 114.3(8) . . ?
C3_11 C4_11 H4_11 122.9 . . ?
C5_11 C4_11 H4_11 122.9 . . ?
C6_11 C5_11 C4_11 117.7(9) . . ?
C6_11 C5_11 H5_11 121.2 . . ?
C4_11 C5_11 H5_11 121.2 . . ?
C5_11 C6_11 N1_11 125.0(8) . . ?
C5_11 C6_11 C7_11 122.3(8) . . ?
N1_11 C6_11 C7_11 112.0(7) . . ?
N8_11 C7_11 C6_11 115.9(8) . . ?
N8_11 C7_11 H7_11 122.0 . . ?
C6_11 C7_11 H7_11 122.0 . . ?
C7_11 N8_11 N9_11 114.2(6) . . ?
C7_11 N8_11 Fe6 117.1(5) . . ?
N9_11 N8_11 Fe6 128.4(5) . . ?
C22_11 N9_11 N8_11 119.4(7) . . ?
C22_11 N9_11 C10_11 126.9(7) . . ?
N8_11 N9_11 C10_11 113.6(7) . . ?
O25_11 C10_11 N9_11 122.0(8) . . ?
O25_11 C10_11 C11_11 122.7(8) . . ?
N9_11 C10_11 C11_11 115.3(7) . . ?
C12_11 C11_11 C23_11 120.9(9) . . ?
C12_11 C11_11 C10_11 120.0(8) . . ?
C23_11 C11_11 C10_11 119.1(8) . . ?
C13_11 C12_11 C11_11 117.4(9) . . ?
C13_11 C12_11 H12_11 121.3 . . ?
C11_11 C12_11 H12_11 121.3 . . ?
C14_11 C13_11 C12_11 124.8(9) . . ?
C14_11 C13_11 H13_11 117.6 . . ?
C12_11 C13_11 H13_11 117.6 . . ?
C13_11 C14_11 C24_11 120.7(8) . . ?
C13_11 C14_11 C15_11 124.7(8) . . ?
C24_11 C14_11 C15_11 114.7(8) . . ?
O26_11 C15_11 N16_11 119.9(8) . . ?
O26_11 C15_11 C14_11 119.1(9) . . ?
N16_11 C15_11 C14_11 120.7(8) . . ?
C15_11 N16_11 N29_11 121.6(8) . . ?
C15_11 N16_11 C17_11 126.5(7) . . ?
N29_11 N16_11 C17_11 111.2(7) . . ?
O27_11 C17_11 N16_11 123.0(8) . . ?
O27_11 C17_11 C18_11 125.5(9) . . ?
N16_11 C17_11 C18_11 111.4(8) . . ?
C24_11 C18_11 C19_11 121.4(7) . . ?
C24_11 C18_11 C17_11 124.3(8) . . ?
C19_11 C18_11 C17_11 114.1(8) . . ?
C18_11 C19_11 C20_11 116.3(7) . . ?
C18_11 C19_11 H19_11 121.8 . . ?
C20_11 C19_11 H19_11 121.8 . . ?
C21_11 C20_11 C19_11 120.7(7) . . ?
C21_11 C20_11 H20_11 119.7 . . ?
C19_11 C20_11 H20_11 119.7 . . ?
C20_11 C21_11 C23_11 123.2(7) . . ?
C20_11 C21_11 C22_11 121.0(7) . . ?
C23_11 C21_11 C22_11 115.8(7) . . ?
O28_11 C22_11 N9_11 120.2(7) . . ?
O28_11 C22_11 C21_11 121.1(7) . . ?
N9_11 C22_11 C21_11 118.6(7) . . ?
C11_11 C23_11 C24_11 122.3(8) . . ?
C11_11 C23_11 C21_11 124.0(7) . . ?
C24_11 C23_11 C21_11 113.6(8) . . ?
C18_11 C24_11 C23_11 124.5(8) . . ?
C18_11 C24_11 C14_11 121.5(8) . . ?
C23_11 C24_11 C14_11 113.9(8) . . ?
C30_11 N29_11 N16_11 113.4(7) . . ?
C30_11 N29_11 Fe8 115.8(6) . . ?
N16_11 N29_11 Fe8 130.0(6) . . ?
N29_11 C30_11 C31_11 116.2(9) . . ?
N29_11 C30_11 H30_11 121.9 . . ?
C31_11 C30_11 H30_11 121.9 . . ?
C32_11 C31_11 C30_11 123.6(10) . . ?
C32_11 C31_11 N36_11 124.4(9) . . ?
C30_11 C31_11 N36_11 111.9(9) . . ?
C31_11 C32_11 C33_11 115.1(10) . . ?
C31_11 C32_11 H32_11 122.5 . . ?
C33_11 C32_11 H32_11 122.5 . . ?
C34_11 C33_11 C32_11 122.1(11) . . ?
C34_11 C33_11 H33_11 119.0 . . ?
C32_11 C33_11 H33_11 119.0 . . ?
C33_11 C34_11 C35_11 119.5(10) . . ?
C33_11 C34_11 H34_11 120.2 . . ?
C35_11 C34_11 H34_11 120.2 . . ?
N36_11 C35_11 C34_11 118.3(10) . . ?
N36_11 C35_11 H35_11 120.9 . . ?
C34_11 C35_11 H35_11 120.9 . . ?
C35_11 N36_11 C31_11 119.1(9) . . ?
C35_11 N36_11 Fe8 125.3(7) . . ?
C31_11 N36_11 Fe8 115.2(6) . . ?
C2_12 N1_12 C6_12 116.7(8) . . ?
C2_12 N1_12 Fe7 130.3(7) . . ?
C6_12 N1_12 Fe7 112.9(6) . . ?
N1_12 C2_12 C3_12 121.3(9) . . ?
N1_12 C2_12 H2_12 119.4 . . ?
C3_12 C2_12 H2_12 119.4 . . ?
C4_12 C3_12 C2_12 120.0(9) . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C2_12 C3_12 H3_12 120.0 . . ?
C3_12 C4_12 C5_12 118.4(9) . . ?
C3_12 C4_12 H4_12 120.8 . . ?
C5_12 C4_12 H4_12 120.8 . . ?
C4_12 C5_12 C6_12 122.4(9) . . ?
C4_12 C5_12 H5_12 118.8 . . ?
C6_12 C5_12 H5_12 118.8 . . ?
C7_12 C6_12 C5_12 126.5(10) . . ?
C7_12 C6_12 N1_12 112.6(9) . . ?
C5_12 C6_12 N1_12 120.9(9) . . ?
N8_12 C7_12 C6_12 121.5(10) . . ?
N8_12 C7_12 H7_12 119.3 . . ?
C6_12 C7_12 H7_12 119.3 . . ?
C7_12 N8_12 N9_12 116.2(7) . . ?
C7_12 N8_12 Fe7 111.4(7) . . ?
N9_12 N8_12 Fe7 132.3(6) . . ?
C10_12 N9_12 C22_12 129.4(8) . . ?
C10_12 N9_12 N8_12 112.5(7) . . ?
C22_12 N9_12 N8_12 115.9(7) . . ?
O25_12 C10_12 N9_12 126.4(9) . . ?
O25_12 C10_12 C11_12 122.7(9) . . ?
N9_12 C10_12 C11_12 110.9(8) . . ?
C12_12 C11_12 C23_12 120.5(8) . . ?
C12_12 C11_12 C10_12 118.0(8) . . ?
C23_12 C11_12 C10_12 121.4(8) . . ?
C11_12 C12_12 C13_12 118.8(8) . . ?
C11_12 C12_12 H12_12 120.6 . . ?
C13_12 C12_12 H12_12 120.6 . . ?
C14_12 C13_12 C12_12 122.7(8) . . ?
C14_12 C13_12 H13_12 118.6 . . ?
C12_12 C13_12 H13_12 118.6 . . ?
C13_12 C14_12 C15_12 121.2(8) . . ?
C13_12 C14_12 C24_12 115.6(8) . . ?
C15_12 C14_12 C24_12 123.1(7) . . ?
O26_12 C15_12 N16_12 120.8(8) . . ?
O26_12 C15_12 C14_12 123.4(8) . . ?
N16_12 C15_12 C14_12 115.3(7) . . ?
N29_12 N16_12 C17_12 118.7(7) . . ?
N29_12 N16_12 C15_12 115.8(6) . . ?
C17_12 N16_12 C15_12 125.3(7) . . ?
O27_12 C17_12 N16_12 117.9(8) . . ?
O27_12 C17_12 C18_12 125.5(8) . . ?
N16_12 C17_12 C18_12 116.4(7) . . ?
C19_12 C18_12 C24_12 116.1(8) . . ?
C19_12 C18_12 C17_12 120.5(7) . . ?
C24_12 C18_12 C17_12 123.3(7) . . ?
C20_12 C19_12 C18_12 122.1(8) . . ?
C20_12 C19_12 H19_12 118.9 . . ?
C18_12 C19_12 H19_12 118.9 . . ?
C19_12 C20_12 C21_12 119.3(8) . . ?
C19_12 C20_12 H20_12 120.3 . . ?
C21_12 C20_12 H20_12 120.3 . . ?
C23_12 C21_12 C20_12 123.4(8) . . ?
C23_12 C21_12 C22_12 117.0(8) . . ?
C20_12 C21_12 C22_12 119.0(8) . . ?
O28_12 C22_12 N9_12 121.8(8) . . ?
O28_12 C22_12 C21_12 122.9(8) . . ?
N9_12 C22_12 C21_12 115.2(7) . . ?
C11_12 C23_12 C21_12 122.8(9) . . ?
C11_12 C23_12 C24_12 123.1(8) . . ?
C21_12 C23_12 C24_12 114.1(8) . . ?
C23_12 C24_12 C18_12 124.8(8) . . ?
C23_12 C24_12 C14_12 118.9(8) . . ?
C18_12 C24_12 C14_12 116.3(8) . . ?
C30_12 N29_12 N16_12 118.2(8) . . ?
C30_12 N29_12 Fe8 110.6(7) . . ?
N16_12 N29_12 Fe8 131.2(5) . . ?
N29_12 C30_12 C31_12 124.2(10) . . ?
N29_12 C30_12 H30_12 117.9 . . ?
C31_12 C30_12 H30_12 117.9 . . ?
C30_12 C31_12 N36_12 112.5(8) . . ?
C30_12 C31_12 C32_12 122.8(10) . . ?
N36_12 C31_12 C32_12 124.7(9) . . ?
C33_12 C32_12 C31_12 111.7(10) . . ?
C33_12 C32_12 H32_12 124.2 . . ?
C31_12 C32_12 H32_12 124.2 . . ?
C32_12 C33_12 C34_12 122.9(9) . . ?
C32_12 C33_12 H33_12 118.6 . . ?
C34_12 C33_12 H33_12 118.6 . . ?
C35_12 C34_12 C33_12 120.2(11) . . ?
C35_12 C34_12 H34_12 119.9 . . ?
C33_12 C34_12 H34_12 119.9 . . ?
N36_12 C35_12 C34_12 121.2(12) . . ?
N36_12 C35_12 H35_12 119.4 . . ?
C34_12 C35_12 H35_12 119.4 . . ?
C35_12 N36_12 C31_12 119.2(8) . . ?
C35_12 N36_12 Fe8 128.4(8) . . ?
C31_12 N36_12 Fe8 112.4(6) . . ?
O2_21 S1_21 O4_21 113.1(5) . . ?
O2_21 S1_21 O3_21 119.9(5) . . ?
O4_21 S1_21 O3_21 114.2(4) . . ?
O2_21 S1_21 C5_21 102.0(5) . . ?
O4_21 S1_21 C5_21 101.3(5) . . ?
O3_21 S1_21 C5_21 103.0(5) . . ?
F7_21 C5_21 F8_21 111.4(8) . . ?
F7_21 C5_21 F6_21 105.6(8) . . ?
F8_21 C5_21 F6_21 104.0(8) . . ?
F7_21 C5_21 S1_21 113.1(7) . . ?
F8_21 C5_21 S1_21 112.2(7) . . ?
F6_21 C5_21 S1_21 109.9(6) . . ?
O4_22 S1_22 O3_22 110.4(7) . . ?
O4_22 S1_22 O2_22 111.3(7) . . ?
O3_22 S1_22 O2_22 115.5(7) . . ?
O4_22 S1_22 C5_22 107.0(8) . . ?
O3_22 S1_22 C5_22 105.7(7) . . ?
O2_22 S1_22 C5_22 106.5(7) . . ?
F6_22 C5_22 F8_22 105.7(11) . . ?
F6_22 C5_22 F7_22 115.2(13) . . ?
F8_22 C5_22 F7_22 104.0(11) . . ?
F6_22 C5_22 S1_22 114.6(10) . . ?
F8_22 C5_22 S1_22 110.6(11) . . ?
F7_22 C5_22 S1_22 106.2(9) . . ?
O4_23 S1_23 O3_23 119.3(11) . . ?
O4_23 S1_23 O2_23 116.1(7) . . ?
O3_23 S1_23 O2_23 114.7(8) . . ?
O4_23 S1_23 C5_23 102.0(9) . . ?
O3_23 S1_23 C5_23 98.7(9) . . ?
O2_23 S1_23 C5_23 101.1(8) . . ?
F8_23 C5_23 F6_23 107.3(17) . . ?
F8_23 C5_23 F7_23 100.5(16) . . ?
F6_23 C5_23 F7_23 109.6(17) . . ?
F8_23 C5_23 S1_23 118.2(13) . . ?
F6_23 C5_23 S1_23 115.4(15) . . ?
F7_23 C5_23 S1_23 104.5(13) . . ?
O4_24 S1_24 O3_24 118.3(8) . . ?
O4_24 S1_24 O2_24 114.1(9) . . ?
O3_24 S1_24 O2_24 113.4(9) . . ?
O4_24 S1_24 C5_24 100.7(7) . . ?
O3_24 S1_24 C5_24 106.1(7) . . ?
O2_24 S1_24 C5_24 101.4(8) . . ?
F8_24 C5_24 F7_24 109.8(11) . . ?
F8_24 C5_24 F6_24 102.8(10) . . ?
F7_24 C5_24 F6_24 105.0(11) . . ?
F8_24 C5_24 S1_24 118.0(9) . . ?
F7_24 C5_24 S1_24 112.4(10) . . ?
F6_24 C5_24 S1_24 107.5(8) . . ?
O3_25 S1_25 O4_25 116.3(5) . . ?
O3_25 S1_25 O2_25 111.5(6) . . ?
O4_25 S1_25 O2_25 116.0(6) . . ?
O3_25 S1_25 C5_25 105.2(5) . . ?
O4_25 S1_25 C5_25 103.3(6) . . ?
O2_25 S1_25 C5_25 102.7(7) . . ?
F6_25 C5_25 F8_25 110.9(11) . . ?
F6_25 C5_25 F7_25 109.6(12) . . ?
F8_25 C5_25 F7_25 101.9(9) . . ?
F6_25 C5_25 S1_25 115.8(9) . . ?
F8_25 C5_25 S1_25 108.8(9) . . ?
F7_25 C5_25 S1_25 108.8(9) . . ?
O3_26 S1_26 O4_26 113.8(5) . . ?
O3_26 S1_26 O2_26 116.2(4) . . ?
O4_26 S1_26 O2_26 114.0(4) . . ?
O3_26 S1_26 C5_26 107.5(7) . . ?
O4_26 S1_26 C5_26 102.9(6) . . ?
O2_26 S1_26 C5_26 100.3(6) . . ?
F6_26 C5_26 F8_26 111.0(14) . . ?
F6_26 C5_26 F7_26 105.2(14) . . ?
F8_26 C5_26 F7_26 104.7(13) . . ?
F6_26 C5_26 S1_26 113.1(11) . . ?
F8_26 C5_26 S1_26 112.9(12) . . ?
F7_26 C5_26 S1_26 109.4(10) . . ?
O2_27 S1_27 O3_27 115.1(7) . . ?
O2_27 S1_27 O4_27 108.9(7) . . ?
O3_27 S1_27 O4_27 110.2(8) . . ?
O2_27 S1_27 C5_27 114.4(8) . . ?
O3_27 S1_27 C5_27 107.0(7) . . ?
O4_27 S1_27 C5_27 100.1(8) . . ?
F6_27 C5_27 F7_27 105.1(12) . . ?
F6_27 C5_27 F8_27 100.3(13) . . ?
F7_27 C5_27 F8_27 106.0(15) . . ?
F6_27 C5_27 S1_27 117.4(13) . . ?
F7_27 C5_27 S1_27 116.6(11) . . ?
F8_27 C5_27 S1_27 109.7(9) . . ?
O4_28 S1_28 O2_28 119.5(13) . . ?
O4_28 S1_28 O3_28 110.2(11) . . ?
O2_28 S1_28 O3_28 121.6(12) . . ?
O4_28 S1_28 C5_28 94.3(9) . . ?
O2_28 S1_28 C5_28 102.3(9) . . ?
O3_28 S1_28 C5_28 102.6(9) . . ?
F7_28 C5_28 F8_28 123.9(10) . . ?
F7_28 C5_28 F6_28 107.2(10) . . ?
F8_28 C5_28 F6_28 107.2(12) . . ?
F7_28 C5_28 S1_28 99.4(9) . . ?
F8_28 C5_28 S1_28 109.6(9) . . ?
F6_28 C5_28 S1_28 108.7(10) . . ?
O3_29 S1_29 O4_29 117.7(8) . . ?
O3_29 S1_29 O2_29 109.7(9) . . ?
O4_29 S1_29 O2_29 108.3(9) . . ?
O3_29 S1_29 C5_29 106.7(7) . . ?
O4_29 S1_29 C5_29 112.0(8) . . ?
O2_29 S1_29 C5_29 101.2(8) . . ?
F7_29 C5_29 F8_29 120.1(15) . . ?
F7_29 C5_29 F6_29 107.4(13) . . ?
F8_29 C5_29 F6_29 112.0(14) . . ?
F7_29 C5_29 S1_29 106.2(12) . . ?
F8_29 C5_29 S1_29 108.8(11) . . ?
F6_29 C5_29 S1_29 100.4(10) . . ?
O2_30 S1_30 O3_30 113.4(7) . . ?
O2_30 S1_30 O4_30 119.5(7) . . ?
O3_30 S1_30 O4_30 112.5(7) . . ?
O2_30 S1_30 C5_30 102.2(7) . . ?
O3_30 S1_30 C5_30 103.4(8) . . ?
O4_30 S1_30 C5_30 103.3(8) . . ?
F8_30 C5_30 F7_30 115.3(17) . . ?
F8_30 C5_30 F6_30 112.4(15) . . ?
F7_30 C5_30 F6_30 101.7(14) . . ?
F8_30 C5_30 S1_30 109.6(13) . . ?
F7_30 C5_30 S1_30 110.8(13) . . ?
F6_30 C5_30 S1_30 106.6(13) . . ?
O3_31 S1_31 O2_31 123.7(8) . . ?
O3_31 S1_31 O4_31 117.7(8) . . ?
O2_31 S1_31 O4_31 112.7(8) . . ?
O3_31 S1_31 C5_31 100.6(7) . . ?
O2_31 S1_31 C5_31 101.6(6) . . ?
O4_31 S1_31 C5_31 91.6(7) . . ?
F8_31 C5_31 F7_31 113.6(12) . . ?
F8_31 C5_31 F6_31 110.2(11) . . ?
F7_31 C5_31 F6_31 106.6(11) . . ?
F8_31 C5_31 S1_31 114.1(8) . . ?
F7_31 C5_31 S1_31 106.0(9) . . ?
F6_31 C5_31 S1_31 105.7(9) . . ?
O4_32 S1_32 O3_32 115.3(9) . . ?
O4_32 S1_32 O2_32 113.5(10) . . ?
O3_32 S1_32 O2_32 118.2(9) . . ?
O4_32 S1_32 C5_32 100.9(9) . . ?
O3_32 S1_32 C5_32 100.3(6) . . ?
O2_32 S1_32 C5_32 105.3(7) . . ?
F7_32 C5_32 F8_32 107.8(11) . . ?
F7_32 C5_32 F6_32 106.8(11) . . ?
F8_32 C5_32 F6_32 105.0(11) . . ?
F7_32 C5_32 S1_32 112.3(9) . . ?
F8_32 C5_32 S1_32 117.2(9) . . ?
F6_32 C5_32 S1_32 107.1(9) . . ?
O3B_33 S1B_33 O4D_33 122.2(9) . . ?
O3B_33 S1B_33 O2B_33 118.3(7) . . ?
O4D_33 S1B_33 O2B_33 116.4(7) . . ?
O3B_33 S1B_33 C5B_33 96.2(7) . . ?
O4D_33 S1B_33 C5B_33 90.1(8) . . ?
O2B_33 S1B_33 C5B_33 101.4(7) . . ?
F8B_33 C5B_33 F7B_33 117.5(14) . . ?
F8B_33 C5B_33 F6B_33 105.8(12) . . ?
F7B_33 C5B_33 F6B_33 106.9(13) . . ?
F8B_33 C5B_33 S1B_33 112.8(11) . . ?
F7B_33 C5B_33 S1B_33 107.0(10) . . ?
F6B_33 C5B_33 S1B_33 106.2(9) . . ?
N1_51 C2_51 C3_51 170.5(16) . . ?
C2_51 C3_51 H3A_51 109.5 . . ?
C2_51 C3_51 H3B_51 109.5 . . ?
H3A_51 C3_51 H3B_51 109.5 . . ?
C2_51 C3_51 H3C_51 109.5 . . ?
H3A_51 C3_51 H3C_51 109.5 . . ?
H3B_51 C3_51 H3C_51 109.5 . . ?
N1_52 C2_52 C3_52 172.7(13) . . ?
C2_52 C3_52 H3A_52 109.5 . . ?
C2_52 C3_52 H3B_52 109.5 . . ?
H3A_52 C3_52 H3B_52 109.5 . . ?
C2_52 C3_52 H3C_52 109.5 . . ?
H3A_52 C3_52 H3C_52 109.5 . . ?
H3B_52 C3_52 H3C_52 109.5 . . ?
N1_53 C2_53 C3_53 177.5(12) . . ?
C2_53 C3_53 H3A_53 109.5 . . ?
C2_53 C3_53 H3B_53 109.5 . . ?
H3A_53 C3_53 H3B_53 109.5 . . ?
C2_53 C3_53 H3C_53 109.5 . . ?
H3A_53 C3_53 H3C_53 109.5 . . ?
H3B_53 C3_53 H3C_53 109.5 . . ?
N1_54 C2_54 C3_54 167.0(14) . . ?
C2_54 C3_54 H3A_54 109.5 . . ?
C2_54 C3_54 H3B_54 109.5 . . ?
H3A_54 C3_54 H3B_54 109.5 . . ?
C2_54 C3_54 H3C_54 109.5 . . ?
H3A_54 C3_54 H3C_54 109.5 . . ?
H3B_54 C3_54 H3C_54 109.5 . . ?
N1_55 C2_55 C3_55 171.6(14) . . ?
C2_55 C3_55 H3A_55 109.5 . . ?
C2_55 C3_55 H3B_55 109.5 . . ?
H3A_55 C3_55 H3B_55 109.5 . . ?
C2_55 C3_55 H3C_55 109.5 . . ?
H3A_55 C3_55 H3C_55 109.5 . . ?
H3B_55 C3_55 H3C_55 109.5 . . ?
N1_56 C2_56 C3_56 176.9(17) . . ?
C2_56 C3_56 H3A_56 109.5 . . ?
C2_56 C3_56 H3B_56 109.5 . . ?
H3A_56 C3_56 H3B_56 109.5 . . ?
C2_56 C3_56 H3C_56 109.5 . . ?
H3A_56 C3_56 H3C_56 109.5 . . ?
H3B_56 C3_56 H3C_56 109.5 . . ?
N1_57 C2_57 C3_57 161.2(15) . . ?
C2_57 C3_57 H3A_57 109.5 . . ?
C2_57 C3_57 H3B_57 109.5 . . ?
H3A_57 C3_57 H3B_57 109.5 . . ?
C2_57 C3_57 H3C_57 109.5 . . ?
H3A_57 C3_57 H3C_57 109.5 . . ?
H3B_57 C3_57 H3C_57 109.5 . . ?
N1_58 C2_58 C3_58 169(2) . . ?
C2_58 C3_58 H3A_58 109.5 . . ?
C2_58 C3_58 H3B_58 109.5 . . ?
H3A_58 C3_58 H3B_58 109.5 . . ?
C2_58 C3_58 H3C_58 109.5 . . ?
H3A_58 C3_58 H3C_58 109.5 . . ?
H3B_58 C3_58 H3C_58 109.5 . . ?
N1_59 C2_59 C3_59 165.0(16) . . ?
C2_59 C3_59 H3A_59 109.5 . . ?
C2_59 C3_59 H3B_59 109.5 . . ?
H3A_59 C3_59 H3B_59 109.5 . . ?
C2_59 C3_59 H3C_59 109.5 . . ?
H3A_59 C3_59 H3C_59 109.5 . . ?
H3B_59 C3_59 H3C_59 109.5 . . ?
N1_60 C2_60 C3_60 178.2(13) . . ?
C2_60 C3_60 H3A_60 109.5 . . ?
C2_60 C3_60 H3B_60 109.5 . . ?
H3A_60 C3_60 H3B_60 109.5 . . ?
C2_60 C3_60 H3C_60 109.5 . . ?
H3A_60 C3_60 H3C_60 109.5 . . ?
H3B_60 C3_60 H3C_60 109.5 . . ?
N1_61 C2_61 C3_61 177(2) . . ?
C2_61 C3_61 H3A_61 109.5 . . ?
C2_61 C3_61 H3B_61 109.5 . . ?
H3A_61 C3_61 H3B_61 109.5 . . ?
C2_61 C3_61 H3C_61 109.5 . . ?
H3A_61 C3_61 H3C_61 109.5 . . ?
H3B_61 C3_61 H3C_61 109.5 . . ?

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_1 N1_1 C2_1 C3_1 -3.5(15) . . . . ?
Fe3 N1_1 C2_1 C3_1 -175.7(8) . . . . ?
N1_1 C2_1 C3_1 C4_1 7.4(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -9.5(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 8.0(16) . . . . ?
C2_1 N1_1 C6_1 C5_1 2.2(14) . . . . ?
Fe3 N1_1 C6_1 C5_1 175.4(8) . . . . ?
C2_1 N1_1 C6_1 C7_1 -178.5(8) . . . . ?
Fe3 N1_1 C6_1 C7_1 -5.4(10) . . . . ?
C4_1 C5_1 C6_1 N1_1 -4.6(15) . . . . ?
C4_1 C5_1 C6_1 C7_1 176.2(9) . . . . ?
N1_1 C6_1 C7_1 N8_1 3.3(11) . . . . ?
C5_1 C6_1 C7_1 N8_1 -177.4(9) . . . . ?
C6_1 C7_1 N8_1 N9_1 -172.6(7) . . . . ?
C6_1 C7_1 N8_1 Fe3 0.5(10) . . . . ?
C7_1 N8_1 N9_1 C10_1 -109.5(9) . . . . ?
Fe3 N8_1 N9_1 C10_1 78.4(10) . . . . ?
C7_1 N8_1 N9_1 C22_1 56.9(11) . . . . ?
Fe3 N8_1 N9_1 C22_1 -115.2(8) . . . . ?
N8_1 N9_1 C10_1 O25_1 2.3(13) . . . . ?
C22_1 N9_1 C10_1 O25_1 -163.1(9) . . . . ?
N8_1 N9_1 C10_1 C11_1 179.3(9) . . . . ?
C22_1 N9_1 C10_1 C11_1 13.9(13) . . . . ?
O25_1 C10_1 C11_1 C12_1 -6.6(16) . . . . ?
N9_1 C10_1 C11_1 C12_1 176.7(9) . . . . ?
O25_1 C10_1 C11_1 C23_1 168.0(10) . . . . ?
N9_1 C10_1 C11_1 C23_1 -8.7(13) . . . . ?
C23_1 C11_1 C12_1 C13_1 3.1(17) . . . . ?
C10_1 C11_1 C12_1 C13_1 177.5(10) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.2(18) . . . . ?
C12_1 C13_1 C14_1 C24_1 1.2(18) . . . . ?
C12_1 C13_1 C14_1 C15_1 -172.8(11) . . . . ?
C13_1 C14_1 C15_1 O26_1 -2.4(18) . . . . ?
C24_1 C14_1 C15_1 O26_1 -176.9(11) . . . . ?
C13_1 C14_1 C15_1 N16_1 -174.5(10) . . . . ?
C24_1 C14_1 C15_1 N16_1 11.1(15) . . . . ?
O26_1 C15_1 N16_1 C17_1 176.8(10) . . . . ?
C14_1 C15_1 N16_1 C17_1 -10.6(16) . . . . ?
O26_1 C15_1 N16_1 N29_1 -1.9(15) . . . . ?
C14_1 C15_1 N16_1 N29_1 170.7(9) . . . . ?
C15_1 N16_1 C17_1 O27_1 179.9(11) . . . . ?
N29_1 N16_1 C17_1 O27_1 -1.3(15) . . . . ?
C15_1 N16_1 C17_1 C18_1 4.3(16) . . . . ?
N29_1 N16_1 C17_1 C18_1 -176.9(9) . . . . ?
O27_1 C17_1 C18_1 C19_1 2.5(17) . . . . ?
N16_1 C17_1 C18_1 C19_1 178.1(10) . . . . ?
O27_1 C17_1 C18_1 C24_1 -174.2(10) . . . . ?
N16_1 C17_1 C18_1 C24_1 1.4(14) . . . . ?
C24_1 C18_1 C19_1 C20_1 -10.1(17) . . . . ?
C17_1 C18_1 C19_1 C20_1 173.5(10) . . . . ?
C18_1 C19_1 C20_1 C21_1 6.7(17) . . . . ?
C19_1 C20_1 C21_1 C23_1 0.0(16) . . . . ?
C19_1 C20_1 C21_1 C22_1 174.4(10) . . . . ?
C20_1 C21_1 C22_1 O28_1 14.5(15) . . . . ?
C23_1 C21_1 C22_1 O28_1 -171.4(10) . . . . ?
C20_1 C21_1 C22_1 N9_1 -170.7(9) . . . . ?
C23_1 C21_1 C22_1 N9_1 3.5(13) . . . . ?
N8_1 N9_1 C22_1 O28_1 -1.9(13) . . . . ?
C10_1 N9_1 C22_1 O28_1 163.9(9) . . . . ?
N8_1 N9_1 C22_1 C21_1 -177.0(8) . . . . ?
C10_1 N9_1 C22_1 C21_1 -11.1(13) . . . . ?
C12_1 C11_1 C23_1 C24_1 -4.7(15) . . . . ?
C10_1 C11_1 C23_1 C24_1 -179.2(9) . . . . ?
C12_1 C11_1 C23_1 C21_1 176.2(10) . . . . ?
C10_1 C11_1 C23_1 C21_1 1.6(15) . . . . ?
C20_1 C21_1 C23_1 C24_1 -4.0(15) . . . . ?
C22_1 C21_1 C23_1 C24_1 -178.2(9) . . . . ?
C20_1 C21_1 C23_1 C11_1 175.1(10) . . . . ?
C22_1 C21_1 C23_1 C11_1 0.9(15) . . . . ?
C13_1 C14_1 C24_1 C23_1 -3.0(17) . . . . ?
C15_1 C14_1 C24_1 C23_1 171.0(10) . . . . ?
C13_1 C14_1 C24_1 C18_1 179.6(11) . . . . ?
C15_1 C14_1 C24_1 C18_1 -6.4(16) . . . . ?
C11_1 C23_1 C24_1 C14_1 4.5(15) . . . . ?
C21_1 C23_1 C24_1 C14_1 -176.3(10) . . . . ?
C11_1 C23_1 C24_1 C18_1 -177.8(9) . . . . ?
C21_1 C23_1 C24_1 C18_1 1.3(15) . . . . ?
C19_1 C18_1 C24_1 C14_1 -176.4(11) . . . . ?
C17_1 C18_1 C24_1 C14_1 0.1(16) . . . . ?
C19_1 C18_1 C24_1 C23_1 6.1(16) . . . . ?
C17_1 C18_1 C24_1 C23_1 -177.4(9) . . . . ?
C15_1 N16_1 N29_1 C30_1 102.1(11) . . . . ?
C17_1 N16_1 N29_1 C30_1 -76.8(11) . . . . ?
C15_1 N16_1 N29_1 Fe1 -70.1(13) . . . . ?
C17_1 N16_1 N29_1 Fe1 111.0(10) . . . . ?
N16_1 N29_1 C30_1 C31_1 -177.6(8) . . . . ?
Fe1 N29_1 C30_1 C31_1 -4.0(13) . . . . ?
N29_1 C30_1 C31_1 C32_1 -172.8(13) . . . . ?
N29_1 C30_1 C31_1 N36_1 4.4(14) . . . . ?
N36_1 C31_1 C32_1 C33_1 9(2) . . . . ?
C30_1 C31_1 C32_1 C33_1 -173.5(13) . . . . ?
C31_1 C32_1 C33_1 C34_1 -7(2) . . . . ?
C32_1 C33_1 C34_1 C35_1 1(2) . . . . ?
C33_1 C34_1 C35_1 N36_1 1(2) . . . . ?
C34_1 C35_1 N36_1 C31_1 1.2(17) . . . . ?
C34_1 C35_1 N36_1 Fe1 -179.0(9) . . . . ?
C32_1 C31_1 N36_1 C35_1 -5.6(16) . . . . ?
C30_1 C31_1 N36_1 C35_1 176.8(10) . . . . ?
C32_1 C31_1 N36_1 Fe1 174.6(9) . . . . ?
C30_1 C31_1 N36_1 Fe1 -3.0(12) . . . . ?
C6_2 N1_2 C2_2 C3_2 -10.8(18) . . . . ?
Fe1 N1_2 C2_2 C3_2 175.8(9) . . . . ?
N1_2 C2_2 C3_2 C4_2 12.7(18) . . . . ?
C2_2 C3_2 C4_2 C5_2 -13.4(17) . . . . ?
C3_2 C4_2 C5_2 C6_2 13.1(19) . . . . ?
C2_2 N1_2 C6_2 C5_2 9.9(19) . . . . ?
Fe1 N1_2 C6_2 C5_2 -175.8(11) . . . . ?
C2_2 N1_2 C6_2 C7_2 -177.4(11) . . . . ?
Fe1 N1_2 C6_2 C7_2 -3.0(15) . . . . ?
C4_2 C5_2 C6_2 N1_2 -12(2) . . . . ?
C4_2 C5_2 C6_2 C7_2 175.8(13) . . . . ?
N1_2 C6_2 C7_2 N8_2 11.3(18) . . . . ?
C5_2 C6_2 C7_2 N8_2 -176.2(13) . . . . ?
C6_2 C7_2 N8_2 N9_2 -179.1(10) . . . . ?
C6_2 C7_2 N8_2 Fe1 -13.7(15) . . . . ?
C7_2 N8_2 N9_2 C22_2 -111.8(11) . . . . ?
Fe1 N8_2 N9_2 C22_2 85.2(10) . . . . ?
C7_2 N8_2 N9_2 C10_2 69.1(12) . . . . ?
Fe1 N8_2 N9_2 C10_2 -93.8(10) . . . . ?
C22_2 N9_2 C10_2 O25_2 175.9(10) . . . . ?
N8_2 N9_2 C10_2 O25_2 -5.2(14) . . . . ?
C22_2 N9_2 C10_2 C11_2 2.5(13) . . . . ?
N8_2 N9_2 C10_2 C11_2 -178.5(8) . . . . ?
O25_2 C10_2 C11_2 C23_2 178.5(11) . . . . ?
N9_2 C10_2 C11_2 C23_2 -8.6(14) . . . . ?
O25_2 C10_2 C11_2 C12_2 4.4(17) . . . . ?
N9_2 C10_2 C11_2 C12_2 177.3(8) . . . . ?
C23_2 C11_2 C12_2 C13_2 3.6(16) . . . . ?
C10_2 C11_2 C12_2 C13_2 178.0(10) . . . . ?
C11_2 C12_2 C13_2 C14_2 -5.9(17) . . . . ?
C12_2 C13_2 C14_2 C24_2 4.7(18) . . . . ?
C12_2 C13_2 C14_2 C15_2 176.4(11) . . . . ?
C13_2 C14_2 C15_2 O26_2 9.8(19) . . . . ?
C24_2 C14_2 C15_2 O26_2 -178.4(12) . . . . ?
C13_2 C14_2 C15_2 N16_2 179.4(10) . . . . ?
C24_2 C14_2 C15_2 N16_2 -8.8(16) . . . . ?
O26_2 C15_2 N16_2 N29_2 -6.4(17) . . . . ?
C14_2 C15_2 N16_2 N29_2 -176.7(9) . . . . ?
O26_2 C15_2 N16_2 C17_2 173.2(11) . . . . ?
C14_2 C15_2 N16_2 C17_2 2.8(16) . . . . ?
C15_2 N16_2 C17_2 O27_2 -178.5(11) . . . . ?
N29_2 N16_2 C17_2 O27_2 1.0(14) . . . . ?
C15_2 N16_2 C17_2 C18_2 4.8(15) . . . . ?
N29_2 N16_2 C17_2 C18_2 -175.6(8) . . . . ?
O27_2 C17_2 C18_2 C24_2 176.1(12) . . . . ?
N16_2 C17_2 C18_2 C24_2 -7.9(15) . . . . ?
O27_2 C17_2 C18_2 C19_2 -5.6(18) . . . . ?
N16_2 C17_2 C18_2 C19_2 170.4(9) . . . . ?
C24_2 C18_2 C19_2 C20_2 -3.1(15) . . . . ?
C17_2 C18_2 C19_2 C20_2 178.4(10) . . . . ?
C18_2 C19_2 C20_2 C21_2 1.1(17) . . . . ?
C19_2 C20_2 C21_2 C23_2 0.9(16) . . . . ?
C19_2 C20_2 C21_2 C22_2 178.2(10) . . . . ?
N8_2 N9_2 C22_2 O28_2 4.7(13) . . . . ?
C10_2 N9_2 C22_2 O28_2 -176.4(9) . . . . ?
N8_2 N9_2 C22_2 C21_2 -174.4(8) . . . . ?
C10_2 N9_2 C22_2 C21_2 4.5(13) . . . . ?
C20_2 C21_2 C22_2 O28_2 -2.6(15) . . . . ?
C23_2 C21_2 C22_2 O28_2 174.8(9) . . . . ?
C20_2 C21_2 C22_2 N9_2 176.5(9) . . . . ?
C23_2 C21_2 C22_2 N9_2 -6.2(12) . . . . ?
C10_2 C11_2 C23_2 C21_2 7.4(16) . . . . ?
C12_2 C11_2 C23_2 C21_2 -178.9(9) . . . . ?
C10_2 C11_2 C23_2 C24_2 -173.8(10) . . . . ?
C12_2 C11_2 C23_2 C24_2 -0.1(15) . . . . ?
C20_2 C21_2 C23_2 C11_2 178.2(10) . . . . ?
C22_2 C21_2 C23_2 C11_2 0.7(14) . . . . ?
C20_2 C21_2 C23_2 C24_2 -0.8(13) . . . . ?
C22_2 C21_2 C23_2 C24_2 -178.2(8) . . . . ?
C17_2 C18_2 C24_2 C14_2 2.6(17) . . . . ?
C19_2 C18_2 C24_2 C14_2 -175.6(10) . . . . ?
C17_2 C18_2 C24_2 C23_2 -178.3(10) . . . . ?
C19_2 C18_2 C24_2 C23_2 3.4(16) . . . . ?
C13_2 C14_2 C24_2 C18_2 178.1(11) . . . . ?
C15_2 C14_2 C24_2 C18_2 6.6(16) . . . . ?
C13_2 C14_2 C24_2 C23_2 -1.0(15) . . . . ?
C15_2 C14_2 C24_2 C23_2 -172.6(10) . . . . ?
C11_2 C23_2 C24_2 C18_2 179.6(10) . . . . ?
C21_2 C23_2 C24_2 C18_2 -1.5(14) . . . . ?
C11_2 C23_2 C24_2 C14_2 -1.4(15) . . . . ?
C21_2 C23_2 C24_2 C14_2 177.6(9) . . . . ?
C15_2 N16_2 N29_2 C30_2 78.8(14) . . . . ?
C17_2 N16_2 N29_2 C30_2 -100.8(11) . . . . ?
C15_2 N16_2 N29_2 Fe2 -86.4(12) . . . . ?
C17_2 N16_2 N29_2 Fe2 94.0(11) . . . . ?
N16_2 N29_2 C30_2 C31_2 -177.2(11) . . . . ?
Fe2 N29_2 C30_2 C31_2 -9.9(16) . . . . ?
N29_2 C30_2 C31_2 N36_2 9.4(17) . . . . ?
N29_2 C30_2 C31_2 C32_2 177.4(13) . . . . ?
N36_2 C31_2 C32_2 C33_2 -10.9(19) . . . . ?
C30_2 C31_2 C32_2 C33_2 -178.0(14) . . . . ?
C31_2 C32_2 C33_2 C34_2 5(2) . . . . ?
C32_2 C33_2 C34_2 C35_2 1(2) . . . . ?
C33_2 C34_2 C35_2 N36_2 -2.5(19) . . . . ?
C34_2 C35_2 N36_2 C31_2 -2.9(18) . . . . ?
C34_2 C35_2 N36_2 Fe2 -179.2(9) . . . . ?
C32_2 C31_2 N36_2 C35_2 9.8(19) . . . . ?
C30_2 C31_2 N36_2 C35_2 178.2(12) . . . . ?
C32_2 C31_2 N36_2 Fe2 -173.6(9) . . . . ?
C30_2 C31_2 N36_2 Fe2 -5.1(14) . . . . ?
C6_3 N1_3 C2_3 C3_3 8(2) . . . . ?
Fe1 N1_3 C2_3 C3_3 -178.5(12) . . . . ?
N1_3 C2_3 C3_3 C4_3 -15(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 12(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -3.5(19) . . . . ?
C2_3 N1_3 C6_3 C5_3 0.1(19) . . . . ?
Fe1 N1_3 C6_3 C5_3 -173.9(11) . . . . ?
C2_3 N1_3 C6_3 C7_3 177.4(10) . . . . ?
Fe1 N1_3 C6_3 C7_3 3.4(13) . . . . ?
C4_3 C5_3 C6_3 N1_3 -2(2) . . . . ?
C4_3 C5_3 C6_3 C7_3 -179.1(11) . . . . ?
N1_3 C6_3 C7_3 N8_3 3.1(17) . . . . ?
C5_3 C6_3 C7_3 N8_3 -179.4(12) . . . . ?
C6_3 C7_3 N8_3 N9_3 169.0(9) . . . . ?
C6_3 C7_3 N8_3 Fe1 -7.9(15) . . . . ?
C7_3 N8_3 N9_3 C10_3 -63.1(12) . . . . ?
Fe1 N8_3 N9_3 C10_3 112.9(12) . . . . ?
C7_3 N8_3 N9_3 C22_3 108.7(12) . . . . ?
Fe1 N8_3 N9_3 C22_3 -75.3(12) . . . . ?
N8_3 N9_3 C10_3 O25_3 1.2(14) . . . . ?
C22_3 N9_3 C10_3 O25_3 -169.8(10) . . . . ?
N8_3 N9_3 C10_3 C11_3 -176.3(8) . . . . ?
C22_3 N9_3 C10_3 C11_3 12.8(13) . . . . ?
O25_3 C10_3 C11_3 C23_3 172.4(11) . . . . ?
N9_3 C10_3 C11_3 C23_3 -10.4(14) . . . . ?
O25_3 C10_3 C11_3 C12_3 -1.9(16) . . . . ?
N9_3 C10_3 C11_3 C12_3 175.2(8) . . . . ?
C23_3 C11_3 C12_3 C13_3 3.4(16) . . . . ?
C10_3 C11_3 C12_3 C13_3 177.3(8) . . . . ?
C11_3 C12_3 C13_3 C14_3 -5.3(14) . . . . ?
C12_3 C13_3 C14_3 C24_3 1.0(17) . . . . ?
C12_3 C13_3 C14_3 C15_3 -176.4(9) . . . . ?
C13_3 C14_3 C15_3 O26_3 -10.8(17) . . . . ?
C24_3 C14_3 C15_3 O26_3 171.6(11) . . . . ?
C13_3 C14_3 C15_3 N16_3 176.2(10) . . . . ?
C24_3 C14_3 C15_3 N16_3 -1.4(15) . . . . ?
O26_3 C15_3 N16_3 N29_3 8.8(16) . . . . ?
C14_3 C15_3 N16_3 N29_3 -178.2(10) . . . . ?
O26_3 C15_3 N16_3 C17_3 -178.6(12) . . . . ?
C14_3 C15_3 N16_3 C17_3 -5.6(17) . . . . ?
C15_3 N16_3 C17_3 O27_3 -174.5(13) . . . . ?
N29_3 N16_3 C17_3 O27_3 -2.2(19) . . . . ?
C15_3 N16_3 C17_3 C18_3 12.8(17) . . . . ?
N29_3 N16_3 C17_3 C18_3 -174.9(10) . . . . ?
O27_3 C17_3 C18_3 C24_3 172.4(16) . . . . ?
N16_3 C17_3 C18_3 C24_3 -16.5(18) . . . . ?
O27_3 C17_3 C18_3 C19_3 3(2) . . . . ?
N16_3 C17_3 C18_3 C19_3 174.4(11) . . . . ?
C24_3 C18_3 C19_3 C20_3 1.7(19) . . . . ?
C17_3 C18_3 C19_3 C20_3 171.6(12) . . . . ?
C18_3 C19_3 C20_3 C21_3 2(2) . . . . ?
C19_3 C20_3 C21_3 C23_3 -3(3) . . . . ?
C19_3 C20_3 C21_3 C22_3 178.9(14) . . . . ?
N8_3 N9_3 C22_3 O28_3 -2.0(14) . . . . ?
C10_3 N9_3 C22_3 O28_3 169.0(10) . . . . ?
N8_3 N9_3 C22_3 C21_3 -177.4(10) . . . . ?
C10_3 N9_3 C22_3 C21_3 -6.4(15) . . . . ?
C20_3 C21_3 C22_3 O28_3 0(2) . . . . ?
C23_3 C21_3 C22_3 O28_3 -178.2(11) . . . . ?
C20_3 C21_3 C22_3 N9_3 175.3(13) . . . . ?
C23_3 C21_3 C22_3 N9_3 -3.3(16) . . . . ?
C12_3 C11_3 C23_3 C21_3 175.2(12) . . . . ?
C10_3 C11_3 C23_3 C21_3 1.9(17) . . . . ?
C12_3 C11_3 C23_3 C24_3 3.0(17) . . . . ?
C10_3 C11_3 C23_3 C24_3 -170.3(9) . . . . ?
C20_3 C21_3 C23_3 C11_3 -173.1(13) . . . . ?
C22_3 C21_3 C23_3 C11_3 5.5(19) . . . . ?
C20_3 C21_3 C23_3 C24_3 -0.6(19) . . . . ?
C22_3 C21_3 C23_3 C24_3 178.0(10) . . . . ?
C19_3 C18_3 C24_3 C14_3 180.0(12) . . . . ?
C17_3 C18_3 C24_3 C14_3 12(2) . . . . ?
C19_3 C18_3 C24_3 C23_3 -5(2) . . . . ?
C17_3 C18_3 C24_3 C23_3 -172.7(11) . . . . ?
C13_3 C14_3 C24_3 C18_3 -179.2(13) . . . . ?
C15_3 C14_3 C24_3 C18_3 -1.9(18) . . . . ?
C13_3 C14_3 C24_3 C23_3 5.2(17) . . . . ?
C15_3 C14_3 C24_3 C23_3 -177.4(10) . . . . ?
C11_3 C23_3 C24_3 C18_3 177.5(12) . . . . ?
C21_3 C23_3 C24_3 C18_3 4.3(17) . . . . ?
C11_3 C23_3 C24_3 C14_3 -7.1(15) . . . . ?
C21_3 C23_3 C24_3 C14_3 179.7(11) . . . . ?
C15_3 N16_3 N29_3 C30_3 81.5(12) . . . . ?
C17_3 N16_3 N29_3 C30_3 -91.9(14) . . . . ?
C15_3 N16_3 N29_3 Fe4 -111.2(10) . . . . ?
C17_3 N16_3 N29_3 Fe4 75.4(12) . . . . ?
N16_3 N29_3 C30_3 C31_3 175.8(9) . . . . ?
Fe4 N29_3 C30_3 C31_3 7.3(14) . . . . ?
N29_3 C30_3 C31_3 C32_3 169.8(12) . . . . ?
N29_3 C30_3 C31_3 N36_3 -1.4(16) . . . . ?
N36_3 C31_3 C32_3 C33_3 -6.1(19) . . . . ?
C30_3 C31_3 C32_3 C33_3 -177.1(12) . . . . ?
C31_3 C32_3 C33_3 C34_3 3.2(19) . . . . ?
C32_3 C33_3 C34_3 C35_3 -2(2) . . . . ?
C33_3 C34_3 C35_3 N36_3 4(2) . . . . ?
C32_3 C31_3 N36_3 C35_3 7.0(17) . . . . ?
C30_3 C31_3 N36_3 C35_3 178.7(11) . . . . ?
C32_3 C31_3 N36_3 Fe4 -176.8(9) . . . . ?
C30_3 C31_3 N36_3 Fe4 -5.1(14) . . . . ?
C34_3 C35_3 N36_3 C31_3 -5.9(19) . . . . ?
C34_3 C35_3 N36_3 Fe4 178.8(11) . . . . ?
C6_4 N1_4 C2_4 C3_4 2.8(18) . . . . ?
Fe2 N1_4 C2_4 C3_4 175.6(10) . . . . ?
N1_4 C2_4 C3_4 C4_4 -2(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 2.6(18) . . . . ?
C3_4 C4_4 C5_4 C6_4 -5.2(17) . . . . ?
C4_4 C5_4 C6_4 N1_4 8(2) . . . . ?
C4_4 C5_4 C6_4 C7_4 -176.1(10) . . . . ?
C2_4 N1_4 C6_4 C5_4 -6.0(19) . . . . ?
Fe2 N1_4 C6_4 C5_4 -179.4(11) . . . . ?
C2_4 N1_4 C6_4 C7_4 177.5(10) . . . . ?
Fe2 N1_4 C6_4 C7_4 4.1(13) . . . . ?
C5_4 C6_4 C7_4 N8_4 -178.1(12) . . . . ?
N1_4 C6_4 C7_4 N8_4 -1.2(15) . . . . ?
C6_4 C7_4 N8_4 N9_4 166.4(9) . . . . ?
C6_4 C7_4 N8_4 Fe2 -1.9(14) . . . . ?
C7_4 N8_4 N9_4 C10_4 -52.0(14) . . . . ?
Fe2 N8_4 N9_4 C10_4 114.4(10) . . . . ?
C7_4 N8_4 N9_4 C22_4 114.4(11) . . . . ?
Fe2 N8_4 N9_4 C22_4 -79.1(11) . . . . ?
N8_4 N9_4 C10_4 O25_4 -1.9(15) . . . . ?
C22_4 N9_4 C10_4 O25_4 -166.3(10) . . . . ?
N8_4 N9_4 C10_4 C11_4 -179.9(9) . . . . ?
C22_4 N9_4 C10_4 C11_4 15.7(14) . . . . ?
O25_4 C10_4 C11_4 C23_4 172.0(10) . . . . ?
N9_4 C10_4 C11_4 C23_4 -10.2(13) . . . . ?
O25_4 C10_4 C11_4 C12_4 -5.9(15) . . . . ?
N9_4 C10_4 C11_4 C12_4 171.9(8) . . . . ?
C23_4 C11_4 C12_4 C13_4 -2.0(15) . . . . ?
C10_4 C11_4 C12_4 C13_4 175.9(9) . . . . ?
C11_4 C12_4 C13_4 C14_4 -0.6(14) . . . . ?
C12_4 C13_4 C14_4 C24_4 -0.7(14) . . . . ?
C12_4 C13_4 C14_4 C15_4 -179.8(9) . . . . ?
C24_4 C14_4 C15_4 O26_4 173.6(10) . . . . ?
C13_4 C14_4 C15_4 O26_4 -7.2(15) . . . . ?
C24_4 C14_4 C15_4 N16_4 -6.5(13) . . . . ?
C13_4 C14_4 C15_4 N16_4 172.7(9) . . . . ?
O26_4 C15_4 N16_4 C17_4 -179.0(11) . . . . ?
C14_4 C15_4 N16_4 C17_4 1.1(15) . . . . ?
O26_4 C15_4 N16_4 N29_4 1.3(15) . . . . ?
C14_4 C15_4 N16_4 N29_4 -178.6(8) . . . . ?
C15_4 N16_4 C17_4 O27_4 -167.0(10) . . . . ?
N29_4 N16_4 C17_4 O27_4 12.7(15) . . . . ?
C15_4 N16_4 C17_4 C18_4 4.8(16) . . . . ?
N29_4 N16_4 C17_4 C18_4 -175.5(9) . . . . ?
O27_4 C17_4 C18_4 C19_4 -10.6(17) . . . . ?
N16_4 C17_4 C18_4 C19_4 177.4(11) . . . . ?
O27_4 C17_4 C18_4 C24_4 166.9(10) . . . . ?
N16_4 C17_4 C18_4 C24_4 -5.1(14) . . . . ?
C24_4 C18_4 C19_4 C20_4 3.0(17) . . . . ?
C17_4 C18_4 C19_4 C20_4 -179.7(10) . . . . ?
C18_4 C19_4 C20_4 C21_4 -5.9(17) . . . . ?
C19_4 C20_4 C21_4 C23_4 5.4(17) . . . . ?
C19_4 C20_4 C21_4 C22_4 -176.0(11) . . . . ?
C10_4 N9_4 C22_4 O28_4 164.7(11) . . . . ?
N8_4 N9_4 C22_4 O28_4 -1.0(15) . . . . ?
C10_4 N9_4 C22_4 C21_4 -9.6(16) . . . . ?
N8_4 N9_4 C22_4 C21_4 -175.3(10) . . . . ?
C23_4 C21_4 C22_4 O28_4 -177.3(11) . . . . ?
C20_4 C21_4 C22_4 O28_4 4.0(18) . . . . ?
C23_4 C21_4 C22_4 N9_4 -3.3(15) . . . . ?
C20_4 C21_4 C22_4 N9_4 178.0(10) . . . . ?
C12_4 C11_4 C23_4 C21_4 176.4(10) . . . . ?
C10_4 C11_4 C23_4 C21_4 -1.4(15) . . . . ?
C12_4 C11_4 C23_4 C24_4 5.5(14) . . . . ?
C10_4 C11_4 C23_4 C24_4 -172.2(8) . . . . ?
C20_4 C21_4 C23_4 C11_4 -172.9(10) . . . . ?
C22_4 C21_4 C23_4 C11_4 8.4(16) . . . . ?
C20_4 C21_4 C23_4 C24_4 -1.9(15) . . . . ?
C22_4 C21_4 C23_4 C24_4 179.5(9) . . . . ?
C19_4 C18_4 C24_4 C14_4 177.0(11) . . . . ?
C17_4 C18_4 C24_4 C14_4 -0.5(14) . . . . ?
C19_4 C18_4 C24_4 C23_4 0.2(15) . . . . ?
C17_4 C18_4 C24_4 C23_4 -177.3(8) . . . . ?
C13_4 C14_4 C24_4 C18_4 -172.8(9) . . . . ?
C15_4 C14_4 C24_4 C18_4 6.3(14) . . . . ?
C13_4 C14_4 C24_4 C23_4 4.0(13) . . . . ?
C15_4 C14_4 C24_4 C23_4 -176.9(8) . . . . ?
C11_4 C23_4 C24_4 C18_4 170.6(9) . . . . ?
C21_4 C23_4 C24_4 C18_4 -0.8(13) . . . . ?
C11_4 C23_4 C24_4 C14_4 -6.4(13) . . . . ?
C21_4 C23_4 C24_4 C14_4 -177.9(9) . . . . ?
C17_4 N16_4 N29_4 C30_4 -106.5(11) . . . . ?
C15_4 N16_4 N29_4 C30_4 73.2(11) . . . . ?
C17_4 N16_4 N29_4 Fe3 68.0(11) . . . . ?
C15_4 N16_4 N29_4 Fe3 -112.2(9) . . . . ?
N16_4 N29_4 C30_4 C31_4 173.7(8) . . . . ?
Fe3 N29_4 C30_4 C31_4 -1.5(12) . . . . ?
N29_4 C30_4 C31_4 N36_4 2.4(13) . . . . ?
N29_4 C30_4 C31_4 C32_4 176.2(10) . . . . ?
N36_4 C31_4 C32_4 C33_4 -6.7(16) . . . . ?
C30_4 C31_4 C32_4 C33_4 179.8(10) . . . . ?
C31_4 C32_4 C33_4 C34_4 3.8(18) . . . . ?
C32_4 C33_4 C34_4 C35_4 -1.5(17) . . . . ?
C33_4 C34_4 C35_4 N36_4 2.0(16) . . . . ?
C34_4 C35_4 N36_4 C31_4 -4.9(15) . . . . ?
C34_4 C35_4 N36_4 Fe3 178.7(8) . . . . ?
C32_4 C31_4 N36_4 C35_4 7.3(14) . . . . ?
C30_4 C31_4 N36_4 C35_4 -178.9(9) . . . . ?
C32_4 C31_4 N36_4 Fe3 -175.9(8) . . . . ?
C30_4 C31_4 N36_4 Fe3 -2.1(10) . . . . ?
C6_5 N1_5 C2_5 C3_5 -2.1(18) . . . . ?
Fe2 N1_5 C2_5 C3_5 -174.0(9) . . . . ?
N1_5 C2_5 C3_5 C4_5 7(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 -5(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1(2) . . . . ?
C2_5 N1_5 C6_5 C7_5 -175.8(10) . . . . ?
Fe2 N1_5 C6_5 C7_5 -2.3(12) . . . . ?
C2_5 N1_5 C6_5 C5_5 -4.0(15) . . . . ?
Fe2 N1_5 C6_5 C5_5 169.4(9) . . . . ?
C4_5 C5_5 C6_5 C7_5 176.2(13) . . . . ?
C4_5 C5_5 C6_5 N1_5 5.8(19) . . . . ?
N1_5 C6_5 C7_5 N8_5 5.2(15) . . . . ?
C5_5 C6_5 C7_5 N8_5 -165.8(11) . . . . ?
C6_5 C7_5 N8_5 N9_5 -174.9(10) . . . . ?
C6_5 C7_5 N8_5 Fe2 -5.3(14) . . . . ?
C7_5 N8_5 N9_5 C10_5 98.3(12) . . . . ?
Fe2 N8_5 N9_5 C10_5 -68.2(13) . . . . ?
C7_5 N8_5 N9_5 C22_5 -82.2(11) . . . . ?
Fe2 N8_5 N9_5 C22_5 111.3(9) . . . . ?
N8_5 N9_5 C10_5 O25_5 -5.8(17) . . . . ?
C22_5 N9_5 C10_5 O25_5 174.8(11) . . . . ?
N8_5 N9_5 C10_5 C11_5 170.5(10) . . . . ?
C22_5 N9_5 C10_5 C11_5 -8.9(17) . . . . ?
O25_5 C10_5 C11_5 C12_5 6(2) . . . . ?
N9_5 C10_5 C11_5 C12_5 -170.3(12) . . . . ?
O25_5 C10_5 C11_5 C23_5 -172.5(12) . . . . ?
N9_5 C10_5 C11_5 C23_5 11.3(17) . . . . ?
C10_5 C11_5 C12_5 C13_5 -177.4(12) . . . . ?
C23_5 C11_5 C12_5 C13_5 1.0(19) . . . . ?
C11_5 C12_5 C13_5 C14_5 2(2) . . . . ?
C12_5 C13_5 C14_5 C15_5 176.5(12) . . . . ?
C12_5 C13_5 C14_5 C24_5 -3.8(18) . . . . ?
C13_5 C14_5 C15_5 O26_5 0.2(18) . . . . ?
C24_5 C14_5 C15_5 O26_5 -179.4(11) . . . . ?
C13_5 C14_5 C15_5 N16_5 -179.3(9) . . . . ?
C24_5 C14_5 C15_5 N16_5 1.1(15) . . . . ?
O26_5 C15_5 N16_5 N29_5 -5.0(14) . . . . ?
C14_5 C15_5 N16_5 N29_5 174.6(9) . . . . ?
O26_5 C15_5 N16_5 C17_5 -172.6(10) . . . . ?
C14_5 C15_5 N16_5 C17_5 7.0(13) . . . . ?
N29_5 N16_5 C17_5 O27_5 -4.4(14) . . . . ?
C15_5 N16_5 C17_5 O27_5 162.1(9) . . . . ?
N29_5 N16_5 C17_5 C18_5 -176.0(10) . . . . ?
C15_5 N16_5 C17_5 C18_5 -9.5(15) . . . . ?
O27_5 C17_5 C18_5 C19_5 16.0(18) . . . . ?
N16_5 C17_5 C18_5 C19_5 -173.3(10) . . . . ?
O27_5 C17_5 C18_5 C24_5 -167.4(11) . . . . ?
N16_5 C17_5 C18_5 C24_5 3.3(17) . . . . ?
C24_5 C18_5 C19_5 C20_5 5.8(18) . . . . ?
C17_5 C18_5 C19_5 C20_5 -177.6(11) . . . . ?
C18_5 C19_5 C20_5 C21_5 -6.0(19) . . . . ?
C19_5 C20_5 C21_5 C22_5 -176.5(11) . . . . ?
C19_5 C20_5 C21_5 C23_5 7.8(18) . . . . ?
C20_5 C21_5 C22_5 O28_5 12(2) . . . . ?
C23_5 C21_5 C22_5 O28_5 -173.0(11) . . . . ?
C20_5 C21_5 C22_5 N9_5 -168.0(11) . . . . ?
C23_5 C21_5 C22_5 N9_5 7.3(17) . . . . ?
C10_5 N9_5 C22_5 O28_5 179.9(11) . . . . ?
N8_5 N9_5 C22_5 O28_5 0.4(14) . . . . ?
C10_5 N9_5 C22_5 C21_5 -0.5(16) . . . . ?
N8_5 N9_5 C22_5 C21_5 -179.9(10) . . . . ?
C12_5 C11_5 C23_5 C24_5 -1.4(19) . . . . ?
C10_5 C11_5 C23_5 C24_5 177.1(12) . . . . ?
C12_5 C11_5 C23_5 C21_5 176.8(11) . . . . ?
C10_5 C11_5 C23_5 C21_5 -4.8(17) . . . . ?
C20_5 C21_5 C23_5 C24_5 -11.0(19) . . . . ?
C22_5 C21_5 C23_5 C24_5 173.4(13) . . . . ?
C20_5 C21_5 C23_5 C11_5 170.8(11) . . . . ?
C22_5 C21_5 C23_5 C11_5 -4.8(18) . . . . ?
C11_5 C23_5 C24_5 C18_5 -170.6(11) . . . . ?
C21_5 C23_5 C24_5 C18_5 11(2) . . . . ?
C11_5 C23_5 C24_5 C14_5 -1(2) . . . . ?
C21_5 C23_5 C24_5 C14_5 -179.0(11) . . . . ?
C19_5 C18_5 C24_5 C23_5 -8.8(19) . . . . ?
C17_5 C18_5 C24_5 C23_5 174.6(12) . . . . ?
C19_5 C18_5 C24_5 C14_5 -179.0(11) . . . . ?
C17_5 C18_5 C24_5 C14_5 4.3(17) . . . . ?
C13_5 C14_5 C24_5 C23_5 3.5(18) . . . . ?
C15_5 C14_5 C24_5 C23_5 -176.9(12) . . . . ?
C13_5 C14_5 C24_5 C18_5 173.7(11) . . . . ?
C15_5 C14_5 C24_5 C18_5 -6.7(17) . . . . ?
C17_5 N16_5 N29_5 C30_5 54.4(13) . . . . ?
C15_5 N16_5 N29_5 C30_5 -113.1(11) . . . . ?
C17_5 N16_5 N29_5 Fe4 -110.9(10) . . . . ?
C15_5 N16_5 N29_5 Fe4 81.7(11) . . . . ?
N16_5 N29_5 C30_5 C31_5 -165.4(10) . . . . ?
Fe4 N29_5 C30_5 C31_5 2.1(14) . . . . ?
N29_5 C30_5 C31_5 C32_5 179.9(14) . . . . ?
N29_5 C30_5 C31_5 N36_5 -1.2(17) . . . . ?
N36_5 C31_5 C32_5 C33_5 -1(3) . . . . ?
C30_5 C31_5 C32_5 C33_5 178.1(19) . . . . ?
C31_5 C32_5 C33_5 C34_5 4(4) . . . . ?
C32_5 C33_5 C34_5 C35_5 -5(4) . . . . ?
C33_5 C34_5 C35_5 N36_5 2(4) . . . . ?
C34_5 C35_5 N36_5 C31_5 2(3) . . . . ?
C34_5 C35_5 N36_5 Fe4 -179.5(16) . . . . ?
C32_5 C31_5 N36_5 C35_5 -3(2) . . . . ?
C30_5 C31_5 N36_5 C35_5 178.5(13) . . . . ?
C32_5 C31_5 N36_5 Fe4 178.7(12) . . . . ?
C30_5 C31_5 N36_5 Fe4 -0.3(13) . . . . ?
C6_6 N1_6 C2_6 C3_6 -1.6(17) . . . . ?
Fe3 N1_6 C2_6 C3_6 -177.5(8) . . . . ?
N1_6 C2_6 C3_6 C4_6 -1.4(18) . . . . ?
C2_6 C3_6 C4_6 C5_6 4.4(17) . . . . ?
C3_6 C4_6 C5_6 C6_6 -4.4(17) . . . . ?
C2_6 N1_6 C6_6 C5_6 1.3(18) . . . . ?
Fe3 N1_6 C6_6 C5_6 177.9(10) . . . . ?
C2_6 N1_6 C6_6 C7_6 -178.6(10) . . . . ?
Fe3 N1_6 C6_6 C7_6 -2.0(13) . . . . ?
C4_6 C5_6 C6_6 N1_6 1.8(19) . . . . ?
C4_6 C5_6 C6_6 C7_6 -178.2(11) . . . . ?
N1_6 C6_6 C7_6 N8_6 -3.7(15) . . . . ?
C5_6 C6_6 C7_6 N8_6 176.3(11) . . . . ?
C6_6 C7_6 N8_6 N9_6 176.9(8) . . . . ?
C6_6 C7_6 N8_6 Fe3 7.8(13) . . . . ?
C7_6 N8_6 N9_6 C10_6 -73.5(11) . . . . ?
Fe3 N8_6 N9_6 C10_6 94.2(10) . . . . ?
C7_6 N8_6 N9_6 C22_6 97.2(11) . . . . ?
Fe3 N8_6 N9_6 C22_6 -95.1(9) . . . . ?
N8_6 N9_6 C10_6 O25_6 -1.8(13) . . . . ?
C22_6 N9_6 C10_6 O25_6 -171.5(9) . . . . ?
N8_6 N9_6 C10_6 C11_6 176.2(7) . . . . ?
C22_6 N9_6 C10_6 C11_6 6.6(13) . . . . ?
O25_6 C10_6 C11_6 C23_6 179.4(10) . . . . ?
N9_6 C10_6 C11_6 C23_6 1.4(13) . . . . ?
O25_6 C10_6 C11_6 C12_6 4.3(15) . . . . ?
N9_6 C10_6 C11_6 C12_6 -173.7(9) . . . . ?
C23_6 C11_6 C12_6 C13_6 8.9(16) . . . . ?
C10_6 C11_6 C12_6 C13_6 -176.1(9) . . . . ?
C11_6 C12_6 C13_6 C14_6 -4.1(16) . . . . ?
C12_6 C13_6 C14_6 C24_6 -0.4(17) . . . . ?
C12_6 C13_6 C14_6 C15_6 -174.6(10) . . . . ?
C13_6 C14_6 C15_6 O26_6 -8(2) . . . . ?
C24_6 C14_6 C15_6 O26_6 177.6(13) . . . . ?
C13_6 C14_6 C15_6 N16_6 -178.1(11) . . . . ?
C24_6 C14_6 C15_6 N16_6 7.6(16) . . . . ?
O26_6 C15_6 N16_6 N29_6 2.9(17) . . . . ?
C14_6 C15_6 N16_6 N29_6 174.0(10) . . . . ?
O26_6 C15_6 N16_6 C17_6 -172.4(12) . . . . ?
C14_6 C15_6 N16_6 C17_6 -1.4(17) . . . . ?
C15_6 N16_6 C17_6 O27_6 170.9(12) . . . . ?
N29_6 N16_6 C17_6 O27_6 -4.5(16) . . . . ?
C15_6 N16_6 C17_6 C18_6 -3.3(17) . . . . ?
N29_6 N16_6 C17_6 C18_6 -178.8(10) . . . . ?
O27_6 C17_6 C18_6 C19_6 16.7(19) . . . . ?
N16_6 C17_6 C18_6 C19_6 -169.3(10) . . . . ?
O27_6 C17_6 C18_6 C24_6 -172.1(12) . . . . ?
N16_6 C17_6 C18_6 C24_6 1.9(15) . . . . ?
C24_6 C18_6 C19_6 C20_6 5.0(17) . . . . ?
C17_6 C18_6 C19_6 C20_6 175.3(10) . . . . ?
C18_6 C19_6 C20_6 C21_6 2.1(17) . . . . ?
C19_6 C20_6 C21_6 C23_6 -4.2(17) . . . . ?
C19_6 C20_6 C21_6 C22_6 178.2(10) . . . . ?
C20_6 C21_6 C22_6 O28_6 2.6(17) . . . . ?
C23_6 C21_6 C22_6 O28_6 -174.9(10) . . . . ?
C20_6 C21_6 C22_6 N9_6 -171.6(10) . . . . ?
C23_6 C21_6 C22_6 N9_6 10.9(14) . . . . ?
C10_6 N9_6 C22_6 O28_6 173.3(10) . . . . ?
N8_6 N9_6 C22_6 O28_6 3.5(14) . . . . ?
C10_6 N9_6 C22_6 C21_6 -12.5(13) . . . . ?
N8_6 N9_6 C22_6 C21_6 177.7(8) . . . . ?
C12_6 C11_6 C23_6 C21_6 172.4(10) . . . . ?
C10_6 C11_6 C23_6 C21_6 -2.5(15) . . . . ?
C12_6 C11_6 C23_6 C24_6 -8.7(15) . . . . ?
C10_6 C11_6 C23_6 C24_6 176.4(9) . . . . ?
C20_6 C21_6 C23_6 C11_6 178.4(11) . . . . ?
C22_6 C21_6 C23_6 C11_6 -4.0(16) . . . . ?
C20_6 C21_6 C23_6 C24_6 -0.4(16) . . . . ?
C22_6 C21_6 C23_6 C24_6 177.1(9) . . . . ?
C13_6 C14_6 C24_6 C18_6 176.3(11) . . . . ?
C15_6 C14_6 C24_6 C18_6 -9.6(17) . . . . ?
C13_6 C14_6 C24_6 C23_6 0.5(16) . . . . ?
C15_6 C14_6 C24_6 C23_6 174.5(10) . . . . ?
C19_6 C18_6 C24_6 C14_6 174.8(11) . . . . ?
C17_6 C18_6 C24_6 C14_6 4.5(16) . . . . ?
C19_6 C18_6 C24_6 C23_6 -9.3(16) . . . . ?
C17_6 C18_6 C24_6 C23_6 -179.5(10) . . . . ?
C11_6 C23_6 C24_6 C14_6 4.0(15) . . . . ?
C21_6 C23_6 C24_6 C14_6 -177.1(10) . . . . ?
C11_6 C23_6 C24_6 C18_6 -172.2(10) . . . . ?
C21_6 C23_6 C24_6 C18_6 6.7(15) . . . . ?
C15_6 N16_6 N29_6 C30_6 -73.7(14) . . . . ?
C17_6 N16_6 N29_6 C30_6 102.3(12) . . . . ?
C15_6 N16_6 N29_6 Fe4 91.0(12) . . . . ?
C17_6 N16_6 N29_6 Fe4 -93.0(10) . . . . ?
N16_6 N29_6 C30_6 C31_6 174.7(10) . . . . ?
Fe4 N29_6 C30_6 C31_6 8.0(14) . . . . ?
N29_6 C30_6 C31_6 C32_6 175.7(15) . . . . ?
N29_6 C30_6 C31_6 N36_6 -1.3(18) . . . . ?
N36_6 C31_6 C32_6 C33_6 2(3) . . . . ?
C30_6 C31_6 C32_6 C33_6 -174.9(16) . . . . ?
C31_6 C32_6 C33_6 C34_6 -10(3) . . . . ?
C32_6 C33_6 C34_6 C35_6 11(2) . . . . ?
C33_6 C34_6 C35_6 N36_6 -4(2) . . . . ?
C34_6 C35_6 N36_6 C31_6 -5(2) . . . . ?
C34_6 C35_6 N36_6 Fe4 -173.7(11) . . . . ?
C32_6 C31_6 N36_6 C35_6 6(2) . . . . ?
C30_6 C31_6 N36_6 C35_6 -177.0(13) . . . . ?
C32_6 C31_6 N36_6 Fe4 176.9(13) . . . . ?
C30_6 C31_6 N36_6 Fe4 -6.0(16) . . . . ?
C6_7 N1_7 C2_7 C3_7 -6(2) . . . . ?
Fe5 N1_7 C2_7 C3_7 -179.4(13) . . . . ?
N1_7 C2_7 C3_7 C4_7 8(3) . . . . ?
C2_7 C3_7 C4_7 C5_7 -7(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 3(2) . . . . ?
C4_7 C5_7 C6_7 N1_7 -1(2) . . . . ?
C4_7 C5_7 C6_7 C7_7 -176.9(13) . . . . ?
C2_7 N1_7 C6_7 C5_7 2.1(16) . . . . ?
Fe5 N1_7 C6_7 C5_7 176.9(9) . . . . ?
C2_7 N1_7 C6_7 C7_7 178.0(10) . . . . ?
Fe5 N1_7 C6_7 C7_7 -7.2(11) . . . . ?
C5_7 C6_7 C7_7 N8_7 173.2(10) . . . . ?
N1_7 C6_7 C7_7 N8_7 -2.8(12) . . . . ?
C6_7 C7_7 N8_7 N9_7 -173.5(7) . . . . ?
C6_7 C7_7 N8_7 Fe5 12.0(11) . . . . ?
C7_7 N8_7 N9_7 C10_7 -100.4(9) . . . . ?
Fe5 N8_7 N9_7 C10_7 73.0(10) . . . . ?
C7_7 N8_7 N9_7 C22_7 64.5(9) . . . . ?
Fe5 N8_7 N9_7 C22_7 -122.1(7) . . . . ?
C22_7 N9_7 C10_7 O25_7 -161.1(8) . . . . ?
N8_7 N9_7 C10_7 O25_7 0.7(12) . . . . ?
C22_7 N9_7 C10_7 C11_7 15.6(13) . . . . ?
N8_7 N9_7 C10_7 C11_7 177.5(7) . . . . ?
O25_7 C10_7 C11_7 C12_7 -2.2(13) . . . . ?
N9_7 C10_7 C11_7 C12_7 -179.0(8) . . . . ?
O25_7 C10_7 C11_7 C23_7 175.2(7) . . . . ?
N9_7 C10_7 C11_7 C23_7 -1.6(11) . . . . ?
C23_7 C11_7 C12_7 C13_7 1.4(14) . . . . ?
C10_7 C11_7 C12_7 C13_7 178.6(8) . . . . ?
C11_7 C12_7 C13_7 C14_7 3.0(14) . . . . ?
C12_7 C13_7 C14_7 C24_7 -3.4(13) . . . . ?
C12_7 C13_7 C14_7 C15_7 -176.9(8) . . . . ?
C13_7 C14_7 C15_7 O26_7 6.6(13) . . . . ?
C24_7 C14_7 C15_7 O26_7 -167.2(8) . . . . ?
C13_7 C14_7 C15_7 N16_7 -178.7(7) . . . . ?
C24_7 C14_7 C15_7 N16_7 7.5(10) . . . . ?
O26_7 C15_7 N16_7 C17_7 171.0(8) . . . . ?
C14_7 C15_7 N16_7 C17_7 -3.8(12) . . . . ?
O26_7 C15_7 N16_7 N29_7 -9.5(11) . . . . ?
C14_7 C15_7 N16_7 N29_7 175.7(6) . . . . ?
C15_7 N16_7 C17_7 O27_7 178.0(8) . . . . ?
N29_7 N16_7 C17_7 O27_7 -1.5(12) . . . . ?
C15_7 N16_7 C17_7 C18_7 -3.5(12) . . . . ?
N29_7 N16_7 C17_7 C18_7 177.0(6) . . . . ?
O27_7 C17_7 C18_7 C24_7 -174.3(8) . . . . ?
N16_7 C17_7 C18_7 C24_7 7.3(10) . . . . ?
O27_7 C17_7 C18_7 C19_7 5.8(12) . . . . ?
N16_7 C17_7 C18_7 C19_7 -172.7(7) . . . . ?
C24_7 C18_7 C19_7 C20_7 -4.3(12) . . . . ?
C17_7 C18_7 C19_7 C20_7 175.6(7) . . . . ?
C18_7 C19_7 C20_7 C21_7 8.2(12) . . . . ?
C19_7 C20_7 C21_7 C23_7 -7.0(12) . . . . ?
C19_7 C20_7 C21_7 C22_7 -179.7(7) . . . . ?
C10_7 N9_7 C22_7 O28_7 165.8(8) . . . . ?
N8_7 N9_7 C22_7 O28_7 2.6(11) . . . . ?
C10_7 N9_7 C22_7 C21_7 -22.5(12) . . . . ?
N8_7 N9_7 C22_7 C21_7 174.4(6) . . . . ?
C23_7 C21_7 C22_7 O28_7 -172.2(8) . . . . ?
C20_7 C21_7 C22_7 O28_7 0.7(12) . . . . ?
C23_7 C21_7 C22_7 N9_7 15.8(10) . . . . ?
C20_7 C21_7 C22_7 N9_7 -171.3(7) . . . . ?
C12_7 C11_7 C23_7 C21_7 174.7(8) . . . . ?
C10_7 C11_7 C23_7 C21_7 -2.6(11) . . . . ?
C12_7 C11_7 C23_7 C24_7 -5.1(12) . . . . ?
C10_7 C11_7 C23_7 C24_7 177.6(6) . . . . ?
C20_7 C21_7 C23_7 C11_7 -177.9(8) . . . . ?
C22_7 C21_7 C23_7 C11_7 -5.2(11) . . . . ?
C20_7 C21_7 C23_7 C24_7 1.9(11) . . . . ?
C22_7 C21_7 C23_7 C24_7 174.5(6) . . . . ?
C19_7 C18_7 C24_7 C14_7 176.3(8) . . . . ?
C17_7 C18_7 C24_7 C14_7 -3.7(12) . . . . ?
C19_7 C18_7 C24_7 C23_7 -0.8(11) . . . . ?
C17_7 C18_7 C24_7 C23_7 179.2(6) . . . . ?
C13_7 C14_7 C24_7 C18_7 -177.4(8) . . . . ?
C15_7 C14_7 C24_7 C18_7 -3.9(12) . . . . ?
C13_7 C14_7 C24_7 C23_7 -0.3(11) . . . . ?
C15_7 C14_7 C24_7 C23_7 173.2(6) . . . . ?
C11_7 C23_7 C24_7 C18_7 -178.2(7) . . . . ?
C21_7 C23_7 C24_7 C18_7 2.0(10) . . . . ?
C11_7 C23_7 C24_7 C14_7 4.4(10) . . . . ?
C21_7 C23_7 C24_7 C14_7 -175.4(7) . . . . ?
C17_7 N16_7 N29_7 C30_7 -75.6(9) . . . . ?
C15_7 N16_7 N29_7 C30_7 104.9(8) . . . . ?
C17_7 N16_7 N29_7 Fe6 104.5(8) . . . . ?
C15_7 N16_7 N29_7 Fe6 -75.1(8) . . . . ?
N16_7 N29_7 C30_7 C31_7 177.5(7) . . . . ?
Fe6 N29_7 C30_7 C31_7 -2.6(10) . . . . ?
N29_7 C30_7 C31_7 N36_7 4.3(12) . . . . ?
N29_7 C30_7 C31_7 C32_7 -177.9(9) . . . . ?
N36_7 C31_7 C32_7 C33_7 -4.1(16) . . . . ?
C30_7 C31_7 C32_7 C33_7 178.3(9) . . . . ?
C31_7 C32_7 C33_7 C34_7 3.9(16) . . . . ?
C32_7 C33_7 C34_7 C35_7 -1.1(18) . . . . ?
C33_7 C34_7 C35_7 N36_7 -1.9(17) . . . . ?
C32_7 C31_7 N36_7 C35_7 1.2(15) . . . . ?
C30_7 C31_7 N36_7 C35_7 178.8(8) . . . . ?
C32_7 C31_7 N36_7 Fe6 178.5(8) . . . . ?
C30_7 C31_7 N36_7 Fe6 -3.9(10) . . . . ?
C34_7 C35_7 N36_7 C31_7 1.9(14) . . . . ?
C34_7 C35_7 N36_7 Fe6 -175.1(8) . . . . ?
C6_8 N1_8 C2_8 C3_8 1.5(18) . . . . ?
Fe5 N1_8 C2_8 C3_8 175.9(10) . . . . ?
N1_8 C2_8 C3_8 C4_8 7(2) . . . . ?
C2_8 C3_8 C4_8 C5_8 -14(2) . . . . ?
C3_8 C4_8 C5_8 C6_8 9(2) . . . . ?
C2_8 N1_8 C6_8 C5_8 -5.5(15) . . . . ?
Fe5 N1_8 C6_8 C5_8 179.4(9) . . . . ?
C2_8 N1_8 C6_8 C7_8 174.1(9) . . . . ?
Fe5 N1_8 C6_8 C7_8 -1.0(11) . . . . ?
C4_8 C5_8 C6_8 N1_8 0.2(17) . . . . ?
C4_8 C5_8 C6_8 C7_8 -179.4(12) . . . . ?
N1_8 C6_8 C7_8 N8_8 -0.8(15) . . . . ?
C5_8 C6_8 C7_8 N8_8 178.8(11) . . . . ?
C6_8 C7_8 N8_8 N9_8 175.0(9) . . . . ?
C6_8 C7_8 N8_8 Fe5 2.2(15) . . . . ?
C7_8 N8_8 N9_8 C22_8 98.7(11) . . . . ?
Fe5 N8_8 N9_8 C22_8 -89.7(9) . . . . ?
C7_8 N8_8 N9_8 C10_8 -79.2(11) . . . . ?
Fe5 N8_8 N9_8 C10_8 92.4(9) . . . . ?
C22_8 N9_8 C10_8 O25_8 177.1(9) . . . . ?
N8_8 N9_8 C10_8 O25_8 -5.2(14) . . . . ?
C22_8 N9_8 C10_8 C11_8 6.2(14) . . . . ?
N8_8 N9_8 C10_8 C11_8 -176.1(8) . . . . ?
O25_8 C10_8 C11_8 C12_8 11.1(15) . . . . ?
N9_8 C10_8 C11_8 C12_8 -178.2(9) . . . . ?
O25_8 C10_8 C11_8 C23_8 -173.2(9) . . . . ?
N9_8 C10_8 C11_8 C23_8 -2.5(13) . . . . ?
C23_8 C11_8 C12_8 C13_8 0.4(14) . . . . ?
C10_8 C11_8 C12_8 C13_8 176.2(9) . . . . ?
C11_8 C12_8 C13_8 C14_8 3.0(15) . . . . ?
C12_8 C13_8 C14_8 C24_8 -3.3(13) . . . . ?
C12_8 C13_8 C14_8 C15_8 -178.8(8) . . . . ?
C13_8 C14_8 C15_8 O26_8 2.5(13) . . . . ?
C24_8 C14_8 C15_8 O26_8 -172.9(8) . . . . ?
C13_8 C14_8 C15_8 N16_8 178.9(8) . . . . ?
C24_8 C14_8 C15_8 N16_8 3.4(11) . . . . ?
O26_8 C15_8 N16_8 C17_8 179.0(9) . . . . ?
C14_8 C15_8 N16_8 C17_8 2.6(13) . . . . ?
O26_8 C15_8 N16_8 N29_8 -4.3(12) . . . . ?
C14_8 C15_8 N16_8 N29_8 179.3(7) . . . . ?
C15_8 N16_8 C17_8 O27_8 170.4(8) . . . . ?
N29_8 N16_8 C17_8 O27_8 -6.2(12) . . . . ?
C15_8 N16_8 C17_8 C18_8 -6.8(13) . . . . ?
N29_8 N16_8 C17_8 C18_8 176.6(7) . . . . ?
O27_8 C17_8 C18_8 C19_8 9.4(13) . . . . ?
N16_8 C17_8 C18_8 C19_8 -173.4(8) . . . . ?
O27_8 C17_8 C18_8 C24_8 -172.3(7) . . . . ?
N16_8 C17_8 C18_8 C24_8 4.8(12) . . . . ?
C24_8 C18_8 C19_8 C20_8 -0.6(12) . . . . ?
C17_8 C18_8 C19_8 C20_8 177.6(8) . . . . ?
C18_8 C19_8 C20_8 C21_8 4.2(13) . . . . ?
C19_8 C20_8 C21_8 C23_8 -5.2(13) . . . . ?
C19_8 C20_8 C21_8 C22_8 -176.8(8) . . . . ?
N8_8 N9_8 C22_8 O28_8 -6.5(13) . . . . ?
C10_8 N9_8 C22_8 O28_8 171.2(9) . . . . ?
N8_8 N9_8 C22_8 C21_8 171.6(7) . . . . ?
C10_8 N9_8 C22_8 C21_8 -10.7(13) . . . . ?
C20_8 C21_8 C22_8 O28_8 1.2(14) . . . . ?
C23_8 C21_8 C22_8 O28_8 -169.9(9) . . . . ?
C20_8 C21_8 C22_8 N9_8 -176.9(8) . . . . ?
C23_8 C21_8 C22_8 N9_8 12.0(12) . . . . ?
C20_8 C21_8 C23_8 C24_8 2.9(12) . . . . ?
C22_8 C21_8 C23_8 C24_8 174.6(8) . . . . ?
C20_8 C21_8 C23_8 C11_8 179.5(8) . . . . ?
C22_8 C21_8 C23_8 C11_8 -8.8(12) . . . . ?
C12_8 C11_8 C23_8 C24_8 -3.5(13) . . . . ?
C10_8 C11_8 C23_8 C24_8 -179.2(8) . . . . ?
C12_8 C11_8 C23_8 C21_8 179.8(8) . . . . ?
C10_8 C11_8 C23_8 C21_8 4.1(12) . . . . ?
C21_8 C23_8 C24_8 C18_8 0.3(12) . . . . ?
C11_8 C23_8 C24_8 C18_8 -176.2(7) . . . . ?
C21_8 C23_8 C24_8 C14_8 179.8(8) . . . . ?
C11_8 C23_8 C24_8 C14_8 3.2(12) . . . . ?
C19_8 C18_8 C24_8 C23_8 -1.6(12) . . . . ?
C17_8 C18_8 C24_8 C23_8 -179.8(7) . . . . ?
C19_8 C18_8 C24_8 C14_8 179.0(8) . . . . ?
C17_8 C18_8 C24_8 C14_8 0.8(11) . . . . ?
C13_8 C14_8 C24_8 C23_8 0.2(12) . . . . ?
C15_8 C14_8 C24_8 C23_8 175.6(8) . . . . ?
C13_8 C14_8 C24_8 C18_8 179.6(7) . . . . ?
C15_8 C14_8 C24_8 C18_8 -5.0(12) . . . . ?
C17_8 N16_8 N29_8 C30_8 100.9(9) . . . . ?
C15_8 N16_8 N29_8 C30_8 -76.1(9) . . . . ?
C17_8 N16_8 N29_8 Fe7 -89.9(9) . . . . ?
C15_8 N16_8 N29_8 Fe7 93.1(8) . . . . ?
N16_8 N29_8 C30_8 C31_8 176.2(7) . . . . ?
Fe7 N29_8 C30_8 C31_8 5.2(11) . . . . ?
N29_8 C30_8 C31_8 C32_8 174.6(9) . . . . ?
N29_8 C30_8 C31_8 N36_8 -1.7(11) . . . . ?
C30_8 C31_8 C32_8 C33_8 -173.8(10) . . . . ?
N36_8 C31_8 C32_8 C33_8 2.1(15) . . . . ?
C31_8 C32_8 C33_8 C34_8 0.5(19) . . . . ?
C32_8 C33_8 C34_8 C35_8 -3(2) . . . . ?
C33_8 C34_8 C35_8 N36_8 3(2) . . . . ?
C34_8 C35_8 N36_8 C31_8 -0.7(14) . . . . ?
C34_8 C35_8 N36_8 Fe7 176.3(9) . . . . ?
C32_8 C31_8 N36_8 C35_8 -1.9(12) . . . . ?
C30_8 C31_8 N36_8 C35_8 174.8(8) . . . . ?
C32_8 C31_8 N36_8 Fe7 -179.2(7) . . . . ?
C30_8 C31_8 N36_8 Fe7 -2.6(9) . . . . ?
C6_9 N1_9 C2_9 C3_9 6.7(14) . . . . ?
Fe5 N1_9 C2_9 C3_9 179.4(7) . . . . ?
N1_9 C2_9 C3_9 C4_9 -2.1(15) . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.8(14) . . . . ?
C3_9 C4_9 C5_9 C6_9 -0.9(13) . . . . ?
C2_9 N1_9 C6_9 C5_9 -9.0(13) . . . . ?
Fe5 N1_9 C6_9 C5_9 177.3(7) . . . . ?
C2_9 N1_9 C6_9 C7_9 175.3(8) . . . . ?
Fe5 N1_9 C6_9 C7_9 1.7(9) . . . . ?
C4_9 C5_9 C6_9 N1_9 6.0(13) . . . . ?
C4_9 C5_9 C6_9 C7_9 -178.5(8) . . . . ?
N1_9 C6_9 C7_9 N8_9 -1.1(11) . . . . ?
C5_9 C6_9 C7_9 N8_9 -177.2(8) . . . . ?
C6_9 C7_9 N8_9 N9_9 179.1(6) . . . . ?
C6_9 C7_9 N8_9 Fe5 -0.1(9) . . . . ?
C7_9 N8_9 N9_9 C22_9 80.4(9) . . . . ?
Fe5 N8_9 N9_9 C22_9 -100.7(9) . . . . ?
C7_9 N8_9 N9_9 C10_9 -106.3(8) . . . . ?
Fe5 N8_9 N9_9 C10_9 72.6(8) . . . . ?
C22_9 N9_9 C10_9 O25_9 -173.9(8) . . . . ?
N8_9 N9_9 C10_9 O25_9 13.4(11) . . . . ?
C22_9 N9_9 C10_9 C11_9 0.1(12) . . . . ?
N8_9 N9_9 C10_9 C11_9 -172.6(6) . . . . ?
O25_9 C10_9 C11_9 C12_9 -11.5(13) . . . . ?
N9_9 C10_9 C11_9 C12_9 174.2(8) . . . . ?
O25_9 C10_9 C11_9 C23_9 170.3(7) . . . . ?
N9_9 C10_9 C11_9 C23_9 -4.0(11) . . . . ?
C10_9 C11_9 C12_9 C13_9 179.5(9) . . . . ?
C23_9 C11_9 C12_9 C13_9 -2.4(14) . . . . ?
C11_9 C12_9 C13_9 C14_9 -3.4(15) . . . . ?
C12_9 C13_9 C14_9 C24_9 3.8(13) . . . . ?
C12_9 C13_9 C14_9 C15_9 -173.7(8) . . . . ?
C24_9 C14_9 C15_9 O26_9 -171.0(9) . . . . ?
C13_9 C14_9 C15_9 O26_9 6.6(14) . . . . ?
C24_9 C14_9 C15_9 N16_9 9.7(12) . . . . ?
C13_9 C14_9 C15_9 N16_9 -172.7(8) . . . . ?
O26_9 C15_9 N16_9 C17_9 163.6(9) . . . . ?
C14_9 C15_9 N16_9 C17_9 -17.1(13) . . . . ?
O26_9 C15_9 N16_9 N29_9 2.8(14) . . . . ?
C14_9 C15_9 N16_9 N29_9 -177.9(7) . . . . ?
C15_9 N16_9 C17_9 O27_9 -160.4(8) . . . . ?
N29_9 N16_9 C17_9 O27_9 0.0(11) . . . . ?
C15_9 N16_9 C17_9 C18_9 16.0(12) . . . . ?
N29_9 N16_9 C17_9 C18_9 176.4(7) . . . . ?
O27_9 C17_9 C18_9 C19_9 -10.6(12) . . . . ?
N16_9 C17_9 C18_9 C19_9 172.9(8) . . . . ?
O27_9 C17_9 C18_9 C24_9 170.3(7) . . . . ?
N16_9 C17_9 C18_9 C24_9 -6.2(11) . . . . ?
C24_9 C18_9 C19_9 C20_9 -0.1(13) . . . . ?
C17_9 C18_9 C19_9 C20_9 -179.1(8) . . . . ?
C18_9 C19_9 C20_9 C21_9 1.4(14) . . . . ?
C19_9 C20_9 C21_9 C23_9 -2.3(12) . . . . ?
C19_9 C20_9 C21_9 C22_9 178.6(8) . . . . ?
C10_9 N9_9 C22_9 O28_9 178.6(8) . . . . ?
N8_9 N9_9 C22_9 O28_9 -8.9(12) . . . . ?
C10_9 N9_9 C22_9 C21_9 7.2(12) . . . . ?
N8_9 N9_9 C22_9 C21_9 179.7(6) . . . . ?
C23_9 C21_9 C22_9 O28_9 178.1(8) . . . . ?
C20_9 C21_9 C22_9 O28_9 -2.8(13) . . . . ?
C23_9 C21_9 C22_9 N9_9 -10.7(11) . . . . ?
C20_9 C21_9 C22_9 N9_9 168.4(8) . . . . ?
C20_9 C21_9 C23_9 C24_9 1.9(11) . . . . ?
C22_9 C21_9 C23_9 C24_9 -178.9(7) . . . . ?
C20_9 C21_9 C23_9 C11_9 -172.0(7) . . . . ?
C22_9 C21_9 C23_9 C11_9 7.1(11) . . . . ?
C12_9 C11_9 C23_9 C21_9 -178.1(8) . . . . ?
C10_9 C11_9 C23_9 C21_9 0.2(11) . . . . ?
C12_9 C11_9 C23_9 C24_9 7.6(12) . . . . ?
C10_9 C11_9 C23_9 C24_9 -174.0(7) . . . . ?
C21_9 C23_9 C24_9 C14_9 178.6(7) . . . . ?
C11_9 C23_9 C24_9 C14_9 -7.2(12) . . . . ?
C21_9 C23_9 C24_9 C18_9 -0.7(12) . . . . ?
C11_9 C23_9 C24_9 C18_9 173.5(7) . . . . ?
C13_9 C14_9 C24_9 C23_9 1.5(12) . . . . ?
C15_9 C14_9 C24_9 C23_9 179.1(8) . . . . ?
C13_9 C14_9 C24_9 C18_9 -179.1(8) . . . . ?
C15_9 C14_9 C24_9 C18_9 -1.6(12) . . . . ?
C19_9 C18_9 C24_9 C23_9 -0.2(11) . . . . ?
C17_9 C18_9 C24_9 C23_9 178.9(7) . . . . ?
C19_9 C18_9 C24_9 C14_9 -179.6(7) . . . . ?
C17_9 C18_9 C24_9 C14_9 -0.5(11) . . . . ?
C17_9 N16_9 N29_9 C30_9 -59.9(9) . . . . ?
C15_9 N16_9 N29_9 C30_9 102.1(9) . . . . ?
C17_9 N16_9 N29_9 Fe8 114.1(8) . . . . ?
C15_9 N16_9 N29_9 Fe8 -83.9(9) . . . . ?
N16_9 N29_9 C30_9 C31_9 172.6(7) . . . . ?
Fe8 N29_9 C30_9 C31_9 -2.6(9) . . . . ?
N29_9 C30_9 C31_9 C32_9 -178.8(10) . . . . ?
N29_9 C30_9 C31_9 N36_9 -2.9(12) . . . . ?
C30_9 C31_9 C32_9 C33_9 174.3(11) . . . . ?
N36_9 C31_9 C32_9 C33_9 -1.2(18) . . . . ?
C31_9 C32_9 C33_9 C34_9 6(2) . . . . ?
C32_9 C33_9 C34_9 C35_9 -11(2) . . . . ?
C33_9 C34_9 C35_9 N36_9 11.4(19) . . . . ?
C34_9 C35_9 N36_9 C31_9 -6.3(15) . . . . ?
C34_9 C35_9 N36_9 Fe8 171.8(8) . . . . ?
C32_9 C31_9 N36_9 C35_9 1.4(15) . . . . ?
C30_9 C31_9 N36_9 C35_9 -174.6(9) . . . . ?
C32_9 C31_9 N36_9 Fe8 -177.1(9) . . . . ?
C30_9 C31_9 N36_9 Fe8 6.9(10) . . . . ?
C6_10 N1_10 C2_10 C3_10 -5.3(13) . . . . ?
Fe6 N1_10 C2_10 C3_10 171.8(7) . . . . ?
N1_10 C2_10 C3_10 C4_10 2.2(15) . . . . ?
C2_10 C3_10 C4_10 C5_10 0.7(17) . . . . ?
C3_10 C4_10 C5_10 C6_10 -0.5(16) . . . . ?
C2_10 N1_10 C6_10 C7_10 -174.5(7) . . . . ?
Fe6 N1_10 C6_10 C7_10 7.8(8) . . . . ?
C2_10 N1_10 C6_10 C5_10 5.2(11) . . . . ?
Fe6 N1_10 C6_10 C5_10 -172.4(5) . . . . ?
C4_10 C5_10 C6_10 C7_10 177.3(9) . . . . ?
C4_10 C5_10 C6_10 N1_10 -2.3(12) . . . . ?
N1_10 C6_10 C7_10 N8_10 -3.3(10) . . . . ?
C5_10 C6_10 C7_10 N8_10 177.1(7) . . . . ?
C6_10 C7_10 N8_10 N9_10 178.5(6) . . . . ?
C6_10 C7_10 N8_10 Fe6 -3.2(8) . . . . ?
C7_10 N8_10 N9_10 C10_10 110.3(8) . . . . ?
Fe6 N8_10 N9_10 C10_10 -67.6(8) . . . . ?
C7_10 N8_10 N9_10 C22_10 -59.0(8) . . . . ?
Fe6 N8_10 N9_10 C22_10 123.1(6) . . . . ?
N8_10 N9_10 C10_10 O25_10 -0.1(11) . . . . ?
C22_10 N9_10 C10_10 O25_10 168.0(7) . . . . ?
N8_10 N9_10 C10_10 C11_10 -178.4(6) . . . . ?
C22_10 N9_10 C10_10 C11_10 -10.3(11) . . . . ?
O25_10 C10_10 C11_10 C12_10 1.0(13) . . . . ?
N9_10 C10_10 C11_10 C12_10 179.1(8) . . . . ?
O25_10 C10_10 C11_10 C23_10 -174.7(7) . . . . ?
N9_10 C10_10 C11_10 C23_10 3.4(11) . . . . ?
C10_10 C11_10 C12_10 C13_10 -176.3(8) . . . . ?
C23_10 C11_10 C12_10 C13_10 -0.4(13) . . . . ?
C11_10 C12_10 C13_10 C14_10 -2.4(14) . . . . ?
C12_10 C13_10 C14_10 C24_10 0.9(13) . . . . ?
C12_10 C13_10 C14_10 C15_10 176.2(9) . . . . ?
C13_10 C14_10 C15_10 O26_10 -3.0(14) . . . . ?
C24_10 C14_10 C15_10 O26_10 171.8(9) . . . . ?
C13_10 C14_10 C15_10 N16_10 172.8(7) . . . . ?
C24_10 C14_10 C15_10 N16_10 -12.3(12) . . . . ?
O26_10 C15_10 N16_10 N29_10 5.8(12) . . . . ?
C14_10 C15_10 N16_10 N29_10 -170.4(7) . . . . ?
O26_10 C15_10 N16_10 C17_10 -174.6(9) . . . . ?
C14_10 C15_10 N16_10 C17_10 9.2(11) . . . . ?
N29_10 N16_10 C17_10 O27_10 -2.2(12) . . . . ?
C15_10 N16_10 C17_10 O27_10 178.2(8) . . . . ?
N29_10 N16_10 C17_10 C18_10 177.7(7) . . . . ?
C15_10 N16_10 C17_10 C18_10 -1.9(12) . . . . ?
O27_10 C17_10 C18_10 C19_10 -7.8(14) . . . . ?
N16_10 C17_10 C18_10 C19_10 172.3(8) . . . . ?
O27_10 C17_10 C18_10 C24_10 175.9(9) . . . . ?
N16_10 C17_10 C18_10 C24_10 -4.0(13) . . . . ?
C24_10 C18_10 C19_10 C20_10 1.4(13) . . . . ?
C17_10 C18_10 C19_10 C20_10 -175.1(8) . . . . ?
C18_10 C19_10 C20_10 C21_10 -6.1(14) . . . . ?
C19_10 C20_10 C21_10 C22_10 -178.8(8) . . . . ?
C19_10 C20_10 C21_10 C23_10 5.9(12) . . . . ?
C20_10 C21_10 C22_10 O28_10 -8.9(14) . . . . ?
C23_10 C21_10 C22_10 O28_10 166.1(8) . . . . ?
C20_10 C21_10 C22_10 N9_10 173.8(8) . . . . ?
C23_10 C21_10 C22_10 N9_10 -11.1(12) . . . . ?
C10_10 N9_10 C22_10 O28_10 -163.0(7) . . . . ?
N8_10 N9_10 C22_10 O28_10 5.7(10) . . . . ?
C10_10 N9_10 C22_10 C21_10 14.4(11) . . . . ?
N8_10 N9_10 C22_10 C21_10 -176.9(7) . . . . ?
C12_10 C11_10 C23_10 C24_10 5.4(13) . . . . ?
C10_10 C11_10 C23_10 C24_10 -178.8(8) . . . . ?
C12_10 C11_10 C23_10 C21_10 -176.8(8) . . . . ?
C10_10 C11_10 C23_10 C21_10 -1.0(11) . . . . ?
C20_10 C21_10 C23_10 C24_10 -1.5(13) . . . . ?
C22_10 C21_10 C23_10 C24_10 -176.9(9) . . . . ?
C20_10 C21_10 C23_10 C11_10 -179.4(8) . . . . ?
C22_10 C21_10 C23_10 C11_10 5.2(12) . . . . ?
C11_10 C23_10 C24_10 C18_10 174.6(8) . . . . ?
C21_10 C23_10 C24_10 C18_10 -3.2(14) . . . . ?
C11_10 C23_10 C24_10 C14_10 -7.0(14) . . . . ?
C21_10 C23_10 C24_10 C14_10 175.2(8) . . . . ?
C19_10 C18_10 C24_10 C23_10 3.3(14) . . . . ?
C17_10 C18_10 C24_10 C23_10 179.7(9) . . . . ?
C19_10 C18_10 C24_10 C14_10 -175.2(8) . . . . ?
C17_10 C18_10 C24_10 C14_10 1.3(13) . . . . ?
C13_10 C14_10 C24_10 C23_10 3.9(13) . . . . ?
C15_10 C14_10 C24_10 C23_10 -171.0(9) . . . . ?
C13_10 C14_10 C24_10 C18_10 -177.6(8) . . . . ?
C15_10 C14_10 C24_10 C18_10 7.5(13) . . . . ?
C15_10 N16_10 N29_10 C30_10 -104.4(9) . . . . ?
C17_10 N16_10 N29_10 C30_10 76.0(10) . . . . ?
C15_10 N16_10 N29_10 Fe7 72.3(9) . . . . ?
C17_10 N16_10 N29_10 Fe7 -107.4(9) . . . . ?
N16_10 N29_10 C30_10 C31_10 -179.8(9) . . . . ?
Fe7 N29_10 C30_10 C31_10 2.8(12) . . . . ?
N29_10 C30_10 C31_10 C32_10 -179.5(11) . . . . ?
N29_10 C30_10 C31_10 N36_10 -7.0(15) . . . . ?
N36_10 C31_10 C32_10 C33_10 8.4(19) . . . . ?
C30_10 C31_10 C32_10 C33_10 -179.7(11) . . . . ?
C31_10 C32_10 C33_10 C34_10 -8.2(17) . . . . ?
C32_10 C33_10 C34_10 C35_10 5.9(17) . . . . ?
C33_10 C34_10 C35_10 N36_10 -3.3(17) . . . . ?
C34_10 C35_10 N36_10 C31_10 2.7(15) . . . . ?
C34_10 C35_10 N36_10 Fe7 175.9(8) . . . . ?
C32_10 C31_10 N36_10 C35_10 -5.3(16) . . . . ?
C30_10 C31_10 N36_10 C35_10 -177.9(10) . . . . ?
C32_10 C31_10 N36_10 Fe7 -179.8(10) . . . . ?
C30_10 C31_10 N36_10 Fe7 7.6(13) . . . . ?
C6_11 N1_11 C2_11 C3_11 -0.7(13) . . . . ?
Fe6 N1_11 C2_11 C3_11 178.1(7) . . . . ?
N1_11 C2_11 C3_11 C4_11 0.9(17) . . . . ?
C2_11 C3_11 C4_11 C5_11 3.6(16) . . . . ?
C3_11 C4_11 C5_11 C6_11 -8.0(15) . . . . ?
C4_11 C5_11 C6_11 N1_11 9.1(17) . . . . ?
C4_11 C5_11 C6_11 C7_11 178.4(9) . . . . ?
C2_11 N1_11 C6_11 C5_11 -4.4(14) . . . . ?
Fe6 N1_11 C6_11 C5_11 176.6(9) . . . . ?
C2_11 N1_11 C6_11 C7_11 -174.7(8) . . . . ?
Fe6 N1_11 C6_11 C7_11 6.3(10) . . . . ?
C5_11 C6_11 C7_11 N8_11 -172.2(10) . . . . ?
N1_11 C6_11 C7_11 N8_11 -1.6(12) . . . . ?
C6_11 C7_11 N8_11 N9_11 -177.9(7) . . . . ?
C6_11 C7_11 N8_11 Fe6 -4.1(11) . . . . ?
C7_11 N8_11 N9_11 C22_11 -101.3(9) . . . . ?
Fe6 N8_11 N9_11 C22_11 85.6(9) . . . . ?
C7_11 N8_11 N9_11 C10_11 74.6(9) . . . . ?
Fe6 N8_11 N9_11 C10_11 -98.5(7) . . . . ?
C22_11 N9_11 C10_11 O25_11 178.0(8) . . . . ?
N8_11 N9_11 C10_11 O25_11 2.4(11) . . . . ?
C22_11 N9_11 C10_11 C11_11 -5.7(12) . . . . ?
N8_11 N9_11 C10_11 C11_11 178.7(6) . . . . ?
O25_11 C10_11 C11_11 C12_11 -2.0(13) . . . . ?
N9_11 C10_11 C11_11 C12_11 -178.3(8) . . . . ?
O25_11 C10_11 C11_11 C23_11 177.8(8) . . . . ?
N9_11 C10_11 C11_11 C23_11 1.6(11) . . . . ?
C23_11 C11_11 C12_11 C13_11 1.0(14) . . . . ?
C10_11 C11_11 C12_11 C13_11 -179.1(8) . . . . ?
C11_11 C12_11 C13_11 C14_11 -0.5(16) . . . . ?
C12_11 C13_11 C14_11 C24_11 -1.2(15) . . . . ?
C12_11 C13_11 C14_11 C15_11 179.4(9) . . . . ?
C13_11 C14_11 C15_11 O26_11 -3.7(14) . . . . ?
C24_11 C14_11 C15_11 O26_11 176.8(8) . . . . ?
C13_11 C14_11 C15_11 N16_11 -177.0(9) . . . . ?
C24_11 C14_11 C15_11 N16_11 3.5(12) . . . . ?
O26_11 C15_11 N16_11 N29_11 6.4(13) . . . . ?
C14_11 C15_11 N16_11 N29_11 179.7(7) . . . . ?
O26_11 C15_11 N16_11 C17_11 175.2(8) . . . . ?
C14_11 C15_11 N16_11 C17_11 -11.5(14) . . . . ?
C15_11 N16_11 C17_11 O27_11 -164.9(10) . . . . ?
N29_11 N16_11 C17_11 O27_11 4.9(13) . . . . ?
C15_11 N16_11 C17_11 C18_11 11.2(12) . . . . ?
N29_11 N16_11 C17_11 C18_11 -179.0(7) . . . . ?
O27_11 C17_11 C18_11 C24_11 172.7(9) . . . . ?
N16_11 C17_11 C18_11 C24_11 -3.3(12) . . . . ?
O27_11 C17_11 C18_11 C19_11 -12.9(14) . . . . ?
N16_11 C17_11 C18_11 C19_11 171.1(7) . . . . ?
C24_11 C18_11 C19_11 C20_11 -1.8(11) . . . . ?
C17_11 C18_11 C19_11 C20_11 -176.4(7) . . . . ?
C18_11 C19_11 C20_11 C21_11 -2.2(11) . . . . ?
C19_11 C20_11 C21_11 C23_11 3.4(12) . . . . ?
C19_11 C20_11 C21_11 C22_11 -178.7(7) . . . . ?
N8_11 N9_11 C22_11 O28_11 0.2(12) . . . . ?
C10_11 N9_11 C22_11 O28_11 -175.2(8) . . . . ?
N8_11 N9_11 C22_11 C21_11 -177.1(6) . . . . ?
C10_11 N9_11 C22_11 C21_11 7.5(12) . . . . ?
C20_11 C21_11 C22_11 O28_11 -0.4(12) . . . . ?
C23_11 C21_11 C22_11 O28_11 177.7(8) . . . . ?
C20_11 C21_11 C22_11 N9_11 176.9(7) . . . . ?
C23_11 C21_11 C22_11 N9_11 -4.9(10) . . . . ?
C12_11 C11_11 C23_11 C24_11 0.1(13) . . . . ?
C10_11 C11_11 C23_11 C24_11 -179.8(7) . . . . ?
C12_11 C11_11 C23_11 C21_11 180.0(8) . . . . ?
C10_11 C11_11 C23_11 C21_11 0.1(12) . . . . ?
C20_11 C21_11 C23_11 C11_11 179.5(8) . . . . ?
C22_11 C21_11 C23_11 C11_11 1.4(12) . . . . ?
C20_11 C21_11 C23_11 C24_11 -0.6(11) . . . . ?
C22_11 C21_11 C23_11 C24_11 -178.7(7) . . . . ?
C19_11 C18_11 C24_11 C23_11 4.8(13) . . . . ?
C17_11 C18_11 C24_11 C23_11 178.9(8) . . . . ?
C19_11 C18_11 C24_11 C14_11 -177.4(7) . . . . ?
C17_11 C18_11 C24_11 C14_11 -3.4(13) . . . . ?
C11_11 C23_11 C24_11 C18_11 176.3(8) . . . . ?
C21_11 C23_11 C24_11 C18_11 -3.6(12) . . . . ?
C11_11 C23_11 C24_11 C14_11 -1.6(12) . . . . ?
C21_11 C23_11 C24_11 C14_11 178.5(7) . . . . ?
C13_11 C14_11 C24_11 C18_11 -175.9(9) . . . . ?
C15_11 C14_11 C24_11 C18_11 3.6(12) . . . . ?
C13_11 C14_11 C24_11 C23_11 2.1(12) . . . . ?
C15_11 C14_11 C24_11 C23_11 -178.4(7) . . . . ?
C15_11 N16_11 N29_11 C30_11 67.5(11) . . . . ?
C17_11 N16_11 N29_11 C30_11 -102.9(9) . . . . ?
C15_11 N16_11 N29_11 Fe8 -101.5(10) . . . . ?
C17_11 N16_11 N29_11 Fe8 88.2(9) . . . . ?
N16_11 N29_11 C30_11 C31_11 -172.9(8) . . . . ?
Fe8 N29_11 C30_11 C31_11 -2.2(11) . . . . ?
N29_11 C30_11 C31_11 C32_11 -177.2(9) . . . . ?
N29_11 C30_11 C31_11 N36_11 -2.5(12) . . . . ?
C30_11 C31_11 C32_11 C33_11 -178.7(9) . . . . ?
N36_11 C31_11 C32_11 C33_11 7.3(14) . . . . ?
C31_11 C32_11 C33_11 C34_11 -11.5(14) . . . . ?
C32_11 C33_11 C34_11 C35_11 13.6(15) . . . . ?
C33_11 C34_11 C35_11 N36_11 -11.5(14) . . . . ?
C34_11 C35_11 N36_11 C31_11 7.3(13) . . . . ?
C34_11 C35_11 N36_11 Fe8 179.9(7) . . . . ?
C32_11 C31_11 N36_11 C35_11 -5.9(14) . . . . ?
C30_11 C31_11 N36_11 C35_11 179.4(9) . . . . ?
C32_11 C31_11 N36_11 Fe8 -179.3(7) . . . . ?
C30_11 C31_11 N36_11 Fe8 6.1(10) . . . . ?
C6_12 N1_12 C2_12 C3_12 4.0(13) . . . . ?
Fe7 N1_12 C2_12 C3_12 -174.5(7) . . . . ?
N1_12 C2_12 C3_12 C4_12 -5.3(15) . . . . ?
C2_12 C3_12 C4_12 C5_12 4.8(14) . . . . ?
C3_12 C4_12 C5_12 C6_12 -3.5(14) . . . . ?
C4_12 C5_12 C6_12 C7_12 -176.4(10) . . . . ?
C4_12 C5_12 C6_12 N1_12 2.4(14) . . . . ?
C2_12 N1_12 C6_12 C7_12 176.3(9) . . . . ?
Fe7 N1_12 C6_12 C7_12 -5.0(10) . . . . ?
C2_12 N1_12 C6_12 C5_12 -2.6(13) . . . . ?
Fe7 N1_12 C6_12 C5_12 176.1(7) . . . . ?
C5_12 C6_12 C7_12 N8_12 -179.2(9) . . . . ?
N1_12 C6_12 C7_12 N8_12 1.9(14) . . . . ?
C6_12 C7_12 N8_12 N9_12 -174.3(9) . . . . ?
C6_12 C7_12 N8_12 Fe7 2.1(12) . . . . ?
C7_12 N8_12 N9_12 C10_12 -105.4(10) . . . . ?
Fe7 N8_12 N9_12 C10_12 79.2(9) . . . . ?
C7_12 N8_12 N9_12 C22_12 59.4(10) . . . . ?
Fe7 N8_12 N9_12 C22_12 -116.1(8) . . . . ?
C22_12 N9_12 C10_12 O25_12 -162.2(10) . . . . ?
N8_12 N9_12 C10_12 O25_12 0.0(14) . . . . ?
C22_12 N9_12 C10_12 C11_12 19.4(13) . . . . ?
N8_12 N9_12 C10_12 C11_12 -178.5(7) . . . . ?
O25_12 C10_12 C11_12 C12_12 -7.8(15) . . . . ?
N9_12 C10_12 C11_12 C12_12 170.8(8) . . . . ?
O25_12 C10_12 C11_12 C23_12 175.7(10) . . . . ?
N9_12 C10_12 C11_12 C23_12 -5.8(13) . . . . ?
C23_12 C11_12 C12_12 C13_12 -7.1(14) . . . . ?
C10_12 C11_12 C12_12 C13_12 176.3(8) . . . . ?
C11_12 C12_12 C13_12 C14_12 3.9(14) . . . . ?
C12_12 C13_12 C14_12 C15_12 -178.2(8) . . . . ?
C12_12 C13_12 C14_12 C24_12 0.0(13) . . . . ?
C13_12 C14_12 C15_12 O26_12 6.8(14) . . . . ?
C24_12 C14_12 C15_12 O26_12 -171.1(9) . . . . ?
C13_12 C14_12 C15_12 N16_12 179.2(8) . . . . ?
C24_12 C14_12 C15_12 N16_12 1.2(12) . . . . ?
O26_12 C15_12 N16_12 N29_12 -8.4(12) . . . . ?
C14_12 C15_12 N16_12 N29_12 179.0(7) . . . . ?
O26_12 C15_12 N16_12 C17_12 176.3(8) . . . . ?
C14_12 C15_12 N16_12 C17_12 3.7(12) . . . . ?
N29_12 N16_12 C17_12 O27_12 2.5(12) . . . . ?
C15_12 N16_12 C17_12 O27_12 177.8(8) . . . . ?
N29_12 N16_12 C17_12 C18_12 178.4(7) . . . . ?
C15_12 N16_12 C17_12 C18_12 -6.4(12) . . . . ?
O27_12 C17_12 C18_12 C19_12 4.4(14) . . . . ?
N16_12 C17_12 C18_12 C19_12 -171.1(8) . . . . ?
O27_12 C17_12 C18_12 C24_12 179.9(9) . . . . ?
N16_12 C17_12 C18_12 C24_12 4.3(13) . . . . ?
C24_12 C18_12 C19_12 C20_12 4.7(14) . . . . ?
C17_12 C18_12 C19_12 C20_12 -179.6(9) . . . . ?
C18_12 C19_12 C20_12 C21_12 -1.1(14) . . . . ?
C19_12 C20_12 C21_12 C23_12 -3.0(15) . . . . ?
C19_12 C20_12 C21_12 C22_12 -172.9(9) . . . . ?
C10_12 N9_12 C22_12 O28_12 160.4(9) . . . . ?
N8_12 N9_12 C22_12 O28_12 -1.3(12) . . . . ?
C10_12 N9_12 C22_12 C21_12 -24.0(13) . . . . ?
N8_12 N9_12 C22_12 C21_12 174.3(7) . . . . ?
C23_12 C21_12 C22_12 O28_12 -170.6(9) . . . . ?
C20_12 C21_12 C22_12 O28_12 0.0(14) . . . . ?
C23_12 C21_12 C22_12 N9_12 13.9(12) . . . . ?
C20_12 C21_12 C22_12 N9_12 -175.6(8) . . . . ?
C12_12 C11_12 C23_12 C21_12 -176.9(9) . . . . ?
C10_12 C11_12 C23_12 C21_12 -0.5(14) . . . . ?
C12_12 C11_12 C23_12 C24_12 6.8(14) . . . . ?
C10_12 C11_12 C23_12 C24_12 -176.8(9) . . . . ?
C20_12 C21_12 C23_12 C11_12 -173.7(9) . . . . ?
C22_12 C21_12 C23_12 C11_12 -3.6(14) . . . . ?
C20_12 C21_12 C23_12 C24_12 2.9(13) . . . . ?
C22_12 C21_12 C23_12 C24_12 173.0(8) . . . . ?
C11_12 C23_12 C24_12 C18_12 177.7(9) . . . . ?
C21_12 C23_12 C24_12 C18_12 1.1(13) . . . . ?
C11_12 C23_12 C24_12 C14_12 -2.7(13) . . . . ?
C21_12 C23_12 C24_12 C14_12 -179.3(8) . . . . ?
C19_12 C18_12 C24_12 C23_12 -4.8(13) . . . . ?
C17_12 C18_12 C24_12 C23_12 179.6(8) . . . . ?
C19_12 C18_12 C24_12 C14_12 175.6(8) . . . . ?
C17_12 C18_12 C24_12 C14_12 0.0(13) . . . . ?
C13_12 C14_12 C24_12 C23_12 -0.6(12) . . . . ?
C15_12 C14_12 C24_12 C23_12 177.5(8) . . . . ?
C13_12 C14_12 C24_12 C18_12 179.1(8) . . . . ?
C15_12 C14_12 C24_12 C18_12 -2.9(12) . . . . ?
C17_12 N16_12 N29_12 C30_12 -74.2(10) . . . . ?
C15_12 N16_12 N29_12 C30_12 110.1(9) . . . . ?
C17_12 N16_12 N29_12 Fe8 104.0(8) . . . . ?
C15_12 N16_12 N29_12 Fe8 -71.7(9) . . . . ?
N16_12 N29_12 C30_12 C31_12 -178.8(9) . . . . ?
Fe8 N29_12 C30_12 C31_12 2.7(13) . . . . ?
N29_12 C30_12 C31_12 N36_12 -1.5(15) . . . . ?
N29_12 C30_12 C31_12 C32_12 178.6(10) . . . . ?
C30_12 C31_12 C32_12 C33_12 176.5(10) . . . . ?
N36_12 C31_12 C32_12 C33_12 -3.3(16) . . . . ?
C31_12 C32_12 C33_12 C34_12 3.1(17) . . . . ?
C32_12 C33_12 C34_12 C35_12 0.1(19) . . . . ?
C33_12 C34_12 C35_12 N36_12 -4(2) . . . . ?
C34_12 C35_12 N36_12 C31_12 3.6(18) . . . . ?
C34_12 C35_12 N36_12 Fe8 -175.5(9) . . . . ?
C30_12 C31_12 N36_12 C35_12 -179.7(10) . . . . ?
C32_12 C31_12 N36_12 C35_12 0.1(16) . . . . ?
C30_12 C31_12 N36_12 Fe8 -0.5(11) . . . . ?
C32_12 C31_12 N36_12 Fe8 179.4(8) . . . . ?
O2_21 S1_21 C5_21 F7_21 -57.5(8) . . . . ?
O4_21 S1_21 C5_21 F7_21 59.3(8) . . . . ?
O3_21 S1_21 C5_21 F7_21 177.6(7) . . . . ?
O2_21 S1_21 C5_21 F8_21 69.6(8) . . . . ?
O4_21 S1_21 C5_21 F8_21 -173.6(7) . . . . ?
O3_21 S1_21 C5_21 F8_21 -55.3(8) . . . . ?
O2_21 S1_21 C5_21 F6_21 -175.2(7) . . . . ?
O4_21 S1_21 C5_21 F6_21 -58.4(8) . . . . ?
O3_21 S1_21 C5_21 F6_21 59.9(8) . . . . ?
O4_22 S1_22 C5_22 F6_22 -63.9(12) . . . . ?
O3_22 S1_22 C5_22 F6_22 53.7(12) . . . . ?
O2_22 S1_22 C5_22 F6_22 177.0(11) . . . . ?
O4_22 S1_22 C5_22 F8_22 176.6(10) . . . . ?
O3_22 S1_22 C5_22 F8_22 -65.8(11) . . . . ?
O2_22 S1_22 C5_22 F8_22 57.5(11) . . . . ?
O4_22 S1_22 C5_22 F7_22 64.4(11) . . . . ?
O3_22 S1_22 C5_22 F7_22 -178.0(9) . . . . ?
O2_22 S1_22 C5_22 F7_22 -54.7(12) . . . . ?
O4_23 S1_23 C5_23 F8_23 167.4(16) . . . . ?
O3_23 S1_23 C5_23 F8_23 -70.1(18) . . . . ?
O2_23 S1_23 C5_23 F8_23 47.3(17) . . . . ?
O4_23 S1_23 C5_23 F6_23 -63.6(17) . . . . ?
O3_23 S1_23 C5_23 F6_23 58.9(18) . . . . ?
O2_23 S1_23 C5_23 F6_23 176.3(15) . . . . ?
O4_23 S1_23 C5_23 F7_23 56.8(14) . . . . ?
O3_23 S1_23 C5_23 F7_23 179.4(14) . . . . ?
O2_23 S1_23 C5_23 F7_23 -63.2(13) . . . . ?
O4_24 S1_24 C5_24 F8_24 179.1(11) . . . . ?
O3_24 S1_24 C5_24 F8_24 -57.0(12) . . . . ?
O2_24 S1_24 C5_24 F8_24 61.6(13) . . . . ?
O4_24 S1_24 C5_24 F7_24 49.7(11) . . . . ?
O3_24 S1_24 C5_24 F7_24 173.6(11) . . . . ?
O2_24 S1_24 C5_24 F7_24 -67.8(12) . . . . ?
O4_24 S1_24 C5_24 F6_24 -65.3(11) . . . . ?
O3_24 S1_24 C5_24 F6_24 58.5(11) . . . . ?
O2_24 S1_24 C5_24 F6_24 177.2(11) . . . . ?
O3_25 S1_25 C5_25 F6_25 62.4(11) . . . . ?
O4_25 S1_25 C5_25 F6_25 -59.9(10) . . . . ?
O2_25 S1_25 C5_25 F6_25 179.1(9) . . . . ?
O3_25 S1_25 C5_25 F8_25 -63.3(10) . . . . ?
O4_25 S1_25 C5_25 F8_25 174.4(8) . . . . ?
O2_25 S1_25 C5_25 F8_25 53.5(9) . . . . ?
O3_25 S1_25 C5_25 F7_25 -173.6(9) . . . . ?
O4_25 S1_25 C5_25 F7_25 64.1(10) . . . . ?
O2_25 S1_25 C5_25 F7_25 -56.8(10) . . . . ?
O3_26 S1_26 C5_26 F6_26 64.9(12) . . . . ?
O4_26 S1_26 C5_26 F6_26 -55.5(12) . . . . ?
O2_26 S1_26 C5_26 F6_26 -173.2(11) . . . . ?
O3_26 S1_26 C5_26 F8_26 -62.1(13) . . . . ?
O4_26 S1_26 C5_26 F8_26 177.5(11) . . . . ?
O2_26 S1_26 C5_26 F8_26 59.8(12) . . . . ?
O3_26 S1_26 C5_26 F7_26 -178.3(10) . . . . ?
O4_26 S1_26 C5_26 F7_26 61.4(11) . . . . ?
O2_26 S1_26 C5_26 F7_26 -56.4(11) . . . . ?
O2_27 S1_27 C5_27 F6_27 178.6(12) . . . . ?
O3_27 S1_27 C5_27 F6_27 49.8(15) . . . . ?
O4_27 S1_27 C5_27 F6_27 -65.1(14) . . . . ?
O2_27 S1_27 C5_27 F7_27 -55.4(16) . . . . ?
O3_27 S1_27 C5_27 F7_27 175.8(13) . . . . ?
O4_27 S1_27 C5_27 F7_27 60.9(15) . . . . ?
O2_27 S1_27 C5_27 F8_27 65.1(12) . . . . ?
O3_27 S1_27 C5_27 F8_27 -63.7(13) . . . . ?
O4_27 S1_27 C5_27 F8_27 -178.6(11) . . . . ?
O4_28 S1_28 C5_28 F7_28 55.5(12) . . . . ?
O2_28 S1_28 C5_28 F7_28 -66.0(13) . . . . ?
O3_28 S1_28 C5_28 F7_28 167.3(10) . . . . ?
O4_28 S1_28 C5_28 F8_28 -173.2(13) . . . . ?
O2_28 S1_28 C5_28 F8_28 65.3(14) . . . . ?
O3_28 S1_28 C5_28 F8_28 -61.5(12) . . . . ?
O4_28 S1_28 C5_28 F6_28 -56.3(14) . . . . ?
O2_28 S1_28 C5_28 F6_28 -177.8(14) . . . . ?
O3_28 S1_28 C5_28 F6_28 55.4(12) . . . . ?
O3_29 S1_29 C5_29 F7_29 -178.6(13) . . . . ?
O4_29 S1_29 C5_29 F7_29 51.3(15) . . . . ?
O2_29 S1_29 C5_29 F7_29 -63.9(15) . . . . ?
O3_29 S1_29 C5_29 F8_29 -48.0(15) . . . . ?
O4_29 S1_29 C5_29 F8_29 -178.1(14) . . . . ?
O2_29 S1_29 C5_29 F8_29 66.7(15) . . . . ?
O3_29 S1_29 C5_29 F6_29 69.7(12) . . . . ?
O4_29 S1_29 C5_29 F6_29 -60.3(12) . . . . ?
O2_29 S1_29 C5_29 F6_29 -175.5(12) . . . . ?
O2_30 S1_30 C5_30 F8_30 65.4(13) . . . . ?
O3_30 S1_30 C5_30 F8_30 -52.5(13) . . . . ?
O4_30 S1_30 C5_30 F8_30 -170.0(11) . . . . ?
O2_30 S1_30 C5_30 F7_30 -63.0(14) . . . . ?
O3_30 S1_30 C5_30 F7_30 179.1(12) . . . . ?
O4_30 S1_30 C5_30 F7_30 61.7(14) . . . . ?
O2_30 S1_30 C5_30 F6_30 -172.8(12) . . . . ?
O3_30 S1_30 C5_30 F6_30 69.3(14) . . . . ?
O4_30 S1_30 C5_30 F6_30 -48.1(14) . . . . ?
O3_31 S1_31 C5_31 F8_31 -59.8(12) . . . . ?
O2_31 S1_31 C5_31 F8_31 68.1(12) . . . . ?
O4_31 S1_31 C5_31 F8_31 -178.4(11) . . . . ?
O3_31 S1_31 C5_31 F7_31 174.5(11) . . . . ?
O2_31 S1_31 C5_31 F7_31 -57.7(11) . . . . ?
O4_31 S1_31 C5_31 F7_31 55.9(11) . . . . ?
O3_31 S1_31 C5_31 F6_31 61.5(11) . . . . ?
O2_31 S1_31 C5_31 F6_31 -170.6(10) . . . . ?
O4_31 S1_31 C5_31 F6_31 -57.1(10) . . . . ?
O4_32 S1_32 C5_32 F7_32 53.0(13) . . . . ?
O3_32 S1_32 C5_32 F7_32 171.6(10) . . . . ?
O2_32 S1_32 C5_32 F7_32 -65.2(13) . . . . ?
O4_32 S1_32 C5_32 F8_32 178.6(13) . . . . ?
O3_32 S1_32 C5_32 F8_32 -62.9(11) . . . . ?
O2_32 S1_32 C5_32 F8_32 60.3(13) . . . . ?
O4_32 S1_32 C5_32 F6_32 -63.9(12) . . . . ?
O3_32 S1_32 C5_32 F6_32 54.7(10) . . . . ?
O2_32 S1_32 C5_32 F6_32 177.8(11) . . . . ?
O3B_33 S1B_33 C5B_33 F8B_33 -56.9(14) . . . . ?
O4D_33 S1B_33 C5B_33 F8B_33 -179.4(13) . . . . ?
O2B_33 S1B_33 C5B_33 F8B_33 63.6(13) . . . . ?
O3B_33 S1B_33 C5B_33 F7B_33 172.4(13) . . . . ?
O4D_33 S1B_33 C5B_33 F7B_33 49.9(14) . . . . ?
O2B_33 S1B_33 C5B_33 F7B_33 -67.1(13) . . . . ?
O3B_33 S1B_33 C5B_33 F6B_33 58.5(12) . . . . ?
O4D_33 S1B_33 C5B_33 F6B_33 -64.0(12) . . . . ?
O2B_33 S1B_33 C5B_33 F6B_33 179.1(10) . . . . ?

_refine_diff_density_max         1.469
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.082



_exptl_crystal_recrystallization_method 
'slow diffusion of diethylether in an acetonitrile solution of the compound'
