# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_ligand1

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 B2 Fe N8 O6, 2(C H Cl3)'
_chemical_formula_sum            'C24 H28 B2 Cl6 Fe N8 O6'
_chemical_formula_weight         814.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   24.287(3)
_cell_length_b                   8.1945(5)
_cell_length_c                   20.3960(18)
_cell_angle_alpha                90
_cell_angle_beta                 120.269(13)
_cell_angle_gamma                90
_cell_volume                     3505.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2691
_cell_measurement_theta_min      3.6571
_cell_measurement_theta_max      73.1228

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.808
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    8.090
_shelx_estimated_absorpt_T_min   0.059
_shelx_estimated_absorpt_T_max   0.349

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -5 1 0.3522 0.9974 -5.0003 0.9990 -0.2088 0.1418 -0.9144
7 0 -13 0.0771 6.9984 -0.0001 -12.9993 -0.1099 -0.9773 -0.0372
15 0 -10 0.0576 15.0023 0.0001 -10.0023 -0.7770 -0.6338 0.0556
-6 2 12 0.1913 -5.9971 2.0002 11.9994 0.1108 0.8887 0.4106
-13 0 -1 0.1251 -13.0051 -0.0002 -0.9959 0.9666 -0.2414 -0.1213
13 0 1 0.0641 13.0051 0.0002 0.9959 -0.9666 0.2414 0.1213
-2 0 -10 0.1099 -2.0039 -0.0002 -9.9973 0.4473 -0.8424 -0.0932
2 0 10 0.0623 2.0039 0.0002 9.9973 -0.4473 0.8424 0.0932
-15 0 9 0.1049 -15.0026 -0.0001 9.0025 0.8074 0.5520 -0.0631
-1 5 -1 0.4186 -0.9974 5.0003 -0.9990 0.2088 -0.1418 0.9144

_exptl_absorpt_correction_T_min  0.02384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_reflns_number            6161
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.215
_diffrn_reflns_theta_max         73.272
_diffrn_reflns_theta_full        67.679
_diffrn_orient_matrix_UB_11      -0.0720013000
_diffrn_orient_matrix_UB_12      0.0213427000
_diffrn_orient_matrix_UB_13      -0.0303068000
_diffrn_orient_matrix_UB_21      0.0122945000
_diffrn_orient_matrix_UB_22      -0.0095694000
_diffrn_orient_matrix_UB_23      0.0818033000
_diffrn_orient_matrix_UB_31      0.0087478000
_diffrn_orient_matrix_UB_32      0.1861301000
_diffrn_orient_matrix_UB_33      0.0075670000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3405
_reflns_number_gt                2855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    'SIR2011 (Giacovazzo, 2011)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_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)+(0.1175P)²+16.6454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3405
_refine_ls_number_parameters     257
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_restrained_S_all      0.799
_refine_ls_shift/su_max          0.000
_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 0.5000 0.84716(9) 0.2500 0.0263(2) Uani 1 2 d S T P . .
C1_1 C 0.33892(15) 0.8503(4) 0.30588(18) 0.0344(7) Uani 1 1 d D . . . .
C2_1 C 0.34198(17) 0.7475(5) 0.36163(19) 0.0417(8) Uani 1 1 d D . . . .
H2A_1 H 0.3764 0.6721 0.3837 0.050 Uiso 1 1 calc R U . . .
N3_1 N 0.30105(16) 0.7448(4) 0.38708(18) 0.0464(8) Uani 1 1 d D . . . .
C4_1 C 0.25340(19) 0.8516(5) 0.3555(2) 0.0476(10) Uani 1 1 d D . . . .
H4A_1 H 0.2239 0.8542 0.3731 0.057 Uiso 1 1 calc R U . . .
C5_1 C 0.2442(2) 0.9577(6) 0.2993(3) 0.0594(12) Uani 1 1 d D . . . .
H5A_1 H 0.2090 1.0304 0.2780 0.071 Uiso 1 1 calc R U . . .
C6_1 C 0.28760(19) 0.9570(5) 0.2741(3) 0.0524(10) Uani 1 1 d D . . . .
H6A_1 H 0.2822 1.0296 0.2349 0.063 Uiso 1 1 calc R U . . .
B7_1 B 0.39386(18) 0.8477(5) 0.2846(2) 0.0324(8) Uani 1 1 d D . . . .
O8_1a O 0.39726(18) 0.6829(5) 0.2569(3) 0.0369(8) Uani 0.659(3) 1 d D . P A 1
N9_1a N 0.4496(2) 0.6669(7) 0.2480(3) 0.0310(11) Uani 0.659(3) 1 d D . P A 1
C10_1a C 0.4713(7) 0.5196(12) 0.2514(6) 0.033(2) Uani 0.659(3) 1 d D . P A 1
O15_1a O 0.37813(19) 0.9729(5) 0.2234(2) 0.0366(9) Uani 0.659(3) 1 d D . P A 1
N16_1a N 0.4211(3) 0.9670(6) 0.1986(3) 0.0314(12) Uani 0.659(3) 1 d D . P A 1
C17_1a C 0.4002(6) 1.0173(16) 0.1292(6) 0.0336(17) Uani 0.659(3) 1 d D . P A 1
C18_1a C 0.4482(5) 0.9957(17) 0.1079(6) 0.0343(17) Uani 0.659(3) 1 d D . P A 1
N19_1a N 0.4962(3) 0.9084(7) 0.1575(4) 0.0309(12) Uani 0.659(3) 1 d D . P A 1
O21_1a O 0.45334(19) 0.8909(6) 0.3551(2) 0.0379(10) Uani 0.659(3) 1 d D . P A 1
C10A_1a C 0.4423(14) 0.3694(18) 0.2638(16) 0.057(3) Uani 0.659(3) 1 d D . P A 1
H10A_1a H 0.4733 0.2799 0.2811 0.085 Uiso 0.659(3) 1 calc R U P A 1
H10B_1a H 0.4042 0.3384 0.2161 0.085 Uiso 0.659(3) 1 calc R U P A 1
H10C_1a H 0.4305 0.3918 0.3023 0.085 Uiso 0.659(3) 1 calc R U P A 1
C17A_1a C 0.3349(8) 1.082(3) 0.0781(13) 0.051(2) Uani 0.659(3) 1 d D . P A 1
H17A_1a H 0.3074 1.0551 0.0989 0.076 Uiso 0.659(3) 1 calc R U P A 1
H17B_1a H 0.3174 1.0333 0.0277 0.076 Uiso 0.659(3) 1 calc R U P A 1
H17C_1a H 0.3368 1.2010 0.0742 0.076 Uiso 0.659(3) 1 calc R U P A 1
C18A_1a C 0.4447(11) 1.067(4) 0.0388(10) 0.053(4) Uani 0.659(3) 1 d D . P A 1
H18A_1a H 0.4873 1.1027 0.0507 0.080 Uiso 0.659(3) 1 calc R U P A 1
H18B_1a H 0.4159 1.1613 0.0218 0.080 Uiso 0.659(3) 1 calc R U P A 1
H18C_1a H 0.4287 0.9851 -0.0016 0.080 Uiso 0.659(3) 1 calc R U P A 1
Cl4_2 Cl 0.33845(11) 0.3999(3) 0.56537(10) 0.1078(7) Uani 1 1 d . . . . .
Cl2_2 Cl 0.43764(9) 0.4291(3) 0.52994(15) 0.1251(8) Uani 1 1 d . . . . .
Cl3_2 Cl 0.31951(13) 0.2725(3) 0.42584(11) 0.1269(8) Uani 1 1 d . . . . .
C1_2 C 0.3557(3) 0.4254(7) 0.4917(3) 0.0740(15) Uani 1 1 d . . . . .
H19A_2 H 0.3378 0.5325 0.4663 0.089 Uiso 1 1 calc R U . . .
O8_1b O 0.4241(4) 0.6803(9) 0.3026(5) 0.0369(8) Uani 0.341(3) 1 d D . P A 2
N9_1b N 0.4679(5) 0.6638(16) 0.2792(6) 0.0310(11) Uani 0.341(3) 1 d D . P A 2
O15_1b O 0.3666(4) 0.8820(11) 0.2046(5) 0.0366(9) Uani 0.341(3) 1 d D . P A 2
C10_1b C 0.4788(15) 0.515(2) 0.2677(16) 0.033(2) Uani 0.341(3) 1 d D . P A 2
N16_1b N 0.4139(7) 0.9050(14) 0.1862(7) 0.0314(12) Uani 0.341(3) 1 d D . P A 2
O21_1b O 0.4423(4) 0.9708(12) 0.3334(5) 0.0379(10) Uani 0.341(3) 1 d D . P A 2
C17A_1b C 0.3336(15) 1.064(7) 0.075(3) 0.051(2) Uani 0.341(3) 1 d D . P A 2
H17A_1b H 0.3363 1.1422 0.0405 0.076 Uiso 0.341(3) 1 calc R U P A 2
H17B_1b H 0.3186 1.1193 0.1057 0.076 Uiso 0.341(3) 1 calc R U P A 2
H17C_1b H 0.3035 0.9767 0.0453 0.076 Uiso 0.341(3) 1 calc R U P A 2
C10A_1b C 0.447(3) 0.367(3) 0.277(3) 0.057(3) Uani 0.341(3) 1 d D . P A 2
H10A_1b H 0.4492 0.2770 0.2463 0.085 Uiso 0.341(3) 1 calc R U P A 2
H10B_1b H 0.4021 0.3917 0.2589 0.085 Uiso 0.341(3) 1 calc R U P A 2
H10C_1b H 0.4684 0.3347 0.3301 0.085 Uiso 0.341(3) 1 calc R U P A 2
C18A_1b C 0.449(2) 1.092(8) 0.045(2) 0.053(4) Uani 0.341(3) 1 d D . P A 2
H18A_1b H 0.4043 1.1163 0.0074 0.080 Uiso 0.341(3) 1 calc R U P A 2
H18B_1b H 0.4662 1.0145 0.0235 0.080 Uiso 0.341(3) 1 calc R U P A 2
H18C_1b H 0.4739 1.1925 0.0594 0.080 Uiso 0.341(3) 1 calc R U P A 2
N19_1b N 0.5036(7) 0.9646(16) 0.1719(8) 0.0309(12) Uani 0.341(3) 1 d D . P A 2
C18_1b C 0.4517(10) 1.018(3) 0.1138(12) 0.0343(17) Uani 0.341(3) 1 d D . P A 2
C17_1b C 0.3978(11) 0.991(3) 0.1259(12) 0.0336(17) Uani 0.341(3) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N16_1b 1.883(14) . ?
Fe1 N16_1b 1.883(15) 2_655 ?
Fe1 N19_1b 1.901(16) 2_655 ?
Fe1 N19_1b 1.901(16) . ?
Fe1 N9_1a 1.906(5) . ?
Fe1 N9_1a 1.906(5) 2_655 ?
Fe1 N19_1a 1.908(7) . ?
Fe1 N19_1a 1.908(7) 2_655 ?
Fe1 N9_1b 1.920(12) 2_655 ?
Fe1 N9_1b 1.920(12) . ?
Fe1 N16_1a 1.926(6) 2_655 ?
Fe1 N16_1a 1.926(6) . ?
C1_1 C2_1 1.387(3) . ?
C1_1 C6_1 1.387(5) . ?
C1_1 B7_1 1.598(4) . ?
C2_1 N3_1 1.333(4) . ?
C2_1 H2A_1 0.9500 . ?
N3_1 C4_1 1.330(5) . ?
C4_1 C5_1 1.364(6) . ?
C4_1 H4A_1 0.9500 . ?
C5_1 C6_1 1.386(5) . ?
C5_1 H5A_1 0.9500 . ?
C6_1 H6A_1 0.9500 . ?
B7_1 O15_1b 1.446(8) . ?
B7_1 O21_1a 1.478(5) . ?
B7_1 O8_1a 1.482(5) . ?
B7_1 O21_1b 1.488(9) . ?
B7_1 O15_1a 1.508(5) . ?
B7_1 O8_1b 1.511(8) . ?
O8_1a N9_1a 1.378(6) . ?
N9_1a C10_1a 1.305(7) . ?
C10_1a C10_1a 1.42(3) 2_655 ?
C10_1a C10A_1a 1.503(7) . ?
O15_1a N16_1a 1.372(7) . ?
N16_1a C17_1a 1.305(7) . ?
C17_1a C18_1a 1.446(8) . ?
C17_1a C17A_1a 1.490(7) . ?
C18_1a N19_1a 1.305(8) . ?
C18_1a C18A_1a 1.490(7) . ?
N19_1a O21_1a 1.381(8) 2_655 ?
O21_1a N19_1a 1.381(8) 2_655 ?
C10A_1a H10A_1a 0.9800 . ?
C10A_1a H10B_1a 0.9800 . ?
C10A_1a H10C_1a 0.9800 . ?
C17A_1a H17A_1a 0.9800 . ?
C17A_1a H17B_1a 0.9800 . ?
C17A_1a H17C_1a 0.9800 . ?
C18A_1a H18A_1a 0.9800 . ?
C18A_1a H18B_1a 0.9800 . ?
C18A_1a H18C_1a 0.9800 . ?
Cl4_2 C1_2 1.764(6) . ?
Cl2_2 C1_2 1.734(6) . ?
Cl3_2 C1_2 1.719(7) . ?
C1_2 H19A_2 1.0000 . ?
O8_1b N9_1b 1.375(13) . ?
N9_1b C10_1b 1.295(11) . ?
O15_1b N16_1b 1.391(14) . ?
C10_1b C10A_1b 1.500(11) . ?
C10_1b C10_1b 1.53(7) 2_655 ?
N16_1b C17_1b 1.298(11) . ?
O21_1b N19_1b 1.372(17) 2_655 ?
C17A_1b C17_1b 1.493(10) . ?
C17A_1b H17A_1b 0.9800 . ?
C17A_1b H17B_1b 0.9800 . ?
C17A_1b H17C_1b 0.9800 . ?
C10A_1b H10A_1b 0.9800 . ?
C10A_1b H10B_1b 0.9800 . ?
C10A_1b H10C_1b 0.9800 . ?
C18A_1b C18_1b 1.494(10) . ?
C18A_1b H18A_1b 0.9800 . ?
C18A_1b H18B_1b 0.9800 . ?
C18A_1b H18C_1b 0.9800 . ?
N19_1b C18_1b 1.295(11) . ?
N19_1b O21_1b 1.372(17) 2_655 ?
C18_1b C17_1b 1.465(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16_1b Fe1 N16_1b 150.9(7) . 2_655 ?
N16_1b Fe1 N19_1b 87.0(5) . 2_655 ?
N16_1b Fe1 N19_1b 78.3(6) 2_655 2_655 ?
N16_1b Fe1 N19_1b 78.3(6) . . ?
N16_1b Fe1 N19_1b 87.0(5) 2_655 . ?
N19_1b Fe1 N19_1b 119.2(7) 2_655 . ?
N9_1a Fe1 N9_1a 78.4(3) . 2_655 ?
N9_1a Fe1 N19_1a 118.2(2) . . ?
N9_1a Fe1 N19_1a 86.3(2) 2_655 . ?
N9_1a Fe1 N19_1a 86.3(2) . 2_655 ?
N9_1a Fe1 N19_1a 118.2(2) 2_655 2_655 ?
N19_1a Fe1 N19_1a 149.5(3) . 2_655 ?
N16_1b Fe1 N9_1b 117.7(5) . 2_655 ?
N16_1b Fe1 N9_1b 85.9(5) 2_655 2_655 ?
N19_1b Fe1 N9_1b 148.6(5) 2_655 2_655 ?
N19_1b Fe1 N9_1b 86.5(5) . 2_655 ?
N16_1b Fe1 N9_1b 85.9(5) . . ?
N16_1b Fe1 N9_1b 117.7(5) 2_655 . ?
N19_1b Fe1 N9_1b 86.5(5) 2_655 . ?
N19_1b Fe1 N9_1b 148.6(5) . . ?
N9_1b Fe1 N9_1b 77.0(7) 2_655 . ?
N9_1a Fe1 N16_1a 149.2(2) . 2_655 ?
N9_1a Fe1 N16_1a 86.1(2) 2_655 2_655 ?
N19_1a Fe1 N16_1a 86.8(2) . 2_655 ?
N19_1a Fe1 N16_1a 77.8(3) 2_655 2_655 ?
N9_1a Fe1 N16_1a 86.1(2) . . ?
N9_1a Fe1 N16_1a 149.2(2) 2_655 . ?
N19_1a Fe1 N16_1a 77.8(3) . . ?
N19_1a Fe1 N16_1a 86.8(2) 2_655 . ?
N16_1a Fe1 N16_1a 118.7(3) 2_655 . ?
C2_1 C1_1 C6_1 115.5(3) . . ?
C2_1 C1_1 B7_1 120.5(3) . . ?
C6_1 C1_1 B7_1 123.9(3) . . ?
N3_1 C2_1 C1_1 125.9(3) . . ?
N3_1 C2_1 H2A_1 117.0 . . ?
C1_1 C2_1 H2A_1 117.0 . . ?
C4_1 N3_1 C2_1 116.0(3) . . ?
N3_1 C4_1 C5_1 124.0(3) . . ?
N3_1 C4_1 H4A_1 118.0 . . ?
C5_1 C4_1 H4A_1 118.0 . . ?
C4_1 C5_1 C6_1 118.5(4) . . ?
C4_1 C5_1 H5A_1 120.8 . . ?
C6_1 C5_1 H5A_1 120.8 . . ?
C5_1 C6_1 C1_1 120.1(4) . . ?
C5_1 C6_1 H6A_1 120.0 . . ?
C1_1 C6_1 H6A_1 120.0 . . ?
O21_1a B7_1 O8_1a 112.0(4) . . ?
O15_1b B7_1 O21_1b 112.4(5) . . ?
O21_1a B7_1 O15_1a 111.0(3) . . ?
O8_1a B7_1 O15_1a 110.1(3) . . ?
O15_1b B7_1 O8_1b 110.0(5) . . ?
O21_1b B7_1 O8_1b 109.3(5) . . ?
O15_1b B7_1 C1_1 109.5(4) . . ?
O21_1a B7_1 C1_1 105.8(3) . . ?
O8_1a B7_1 C1_1 109.3(3) . . ?
O21_1b B7_1 C1_1 107.2(4) . . ?
O15_1a B7_1 C1_1 108.5(3) . . ?
O8_1b B7_1 C1_1 108.4(4) . . ?
N9_1a O8_1a B7_1 111.6(4) . . ?
C10_1a N9_1a O8_1a 117.2(8) . . ?
C10_1a N9_1a Fe1 118.5(8) . . ?
O8_1a N9_1a Fe1 123.3(4) . . ?
N9_1a C10_1a C10_1a 112.1(8) . 2_655 ?
N9_1a C10_1a C10A_1a 123.7(11) . . ?
C10_1a C10_1a C10A_1a 124.0(11) 2_655 . ?
N16_1a O15_1a B7_1 111.0(4) . . ?
C17_1a N16_1a O15_1a 115.9(7) . . ?
C17_1a N16_1a Fe1 119.2(6) . . ?
O15_1a N16_1a Fe1 123.4(4) . . ?
N16_1a C17_1a C18_1a 110.8(8) . . ?
N16_1a C17_1a C17A_1a 124.5(10) . . ?
C18_1a C17_1a C17A_1a 124.7(10) . . ?
N19_1a C18_1a C17_1a 112.0(8) . . ?
N19_1a C18_1a C18A_1a 123.5(10) . . ?
C17_1a C18_1a C18A_1a 124.5(10) . . ?
C18_1a N19_1a O21_1a 116.2(7) . 2_655 ?
C18_1a N19_1a Fe1 119.3(6) . . ?
O21_1a N19_1a Fe1 123.5(5) 2_655 . ?
N19_1a O21_1a B7_1 111.6(4) 2_655 . ?
C10_1a C10A_1a H10A_1a 109.5 . . ?
C10_1a C10A_1a H10B_1a 109.5 . . ?
H10A_1a C10A_1a H10B_1a 109.5 . . ?
C10_1a C10A_1a H10C_1a 109.5 . . ?
H10A_1a C10A_1a H10C_1a 109.5 . . ?
H10B_1a C10A_1a H10C_1a 109.5 . . ?
C17_1a C17A_1a H17A_1a 109.5 . . ?
C17_1a C17A_1a H17B_1a 109.5 . . ?
H17A_1a C17A_1a H17B_1a 109.5 . . ?
C17_1a C17A_1a H17C_1a 109.5 . . ?
H17A_1a C17A_1a H17C_1a 109.5 . . ?
H17B_1a C17A_1a H17C_1a 109.5 . . ?
C18_1a C18A_1a H18A_1a 109.5 . . ?
C18_1a C18A_1a H18B_1a 109.5 . . ?
H18A_1a C18A_1a H18B_1a 109.5 . . ?
C18_1a C18A_1a H18C_1a 109.5 . . ?
H18A_1a C18A_1a H18C_1a 109.5 . . ?
H18B_1a C18A_1a H18C_1a 109.5 . . ?
Cl3_2 C1_2 Cl2_2 112.5(4) . . ?
Cl3_2 C1_2 Cl4_2 109.4(4) . . ?
Cl2_2 C1_2 Cl4_2 109.3(3) . . ?
Cl3_2 C1_2 H19A_2 108.5 . . ?
Cl2_2 C1_2 H19A_2 108.5 . . ?
Cl4_2 C1_2 H19A_2 108.5 . . ?
N9_1b O8_1b B7_1 111.7(7) . . ?
C10_1b N9_1b O8_1b 114.8(17) . . ?
C10_1b N9_1b Fe1 121.9(17) . . ?
O8_1b N9_1b Fe1 122.5(8) . . ?
N16_1b O15_1b B7_1 111.1(8) . . ?
N9_1b C10_1b C10A_1b 125(2) . . ?
N9_1b C10_1b C10_1b 109.5(16) . 2_655 ?
C10A_1b C10_1b C10_1b 125(2) . 2_655 ?
C17_1b N16_1b O15_1b 115.7(14) . . ?
C17_1b N16_1b Fe1 119.5(12) . . ?
O15_1b N16_1b Fe1 124.1(9) . . ?
N19_1b O21_1b B7_1 112.8(9) 2_655 . ?
C17_1b C17A_1b H17A_1b 109.5 . . ?
C17_1b C17A_1b H17B_1b 109.5 . . ?
H17A_1b C17A_1b H17B_1b 109.5 . . ?
C17_1b C17A_1b H17C_1b 109.5 . . ?
H17A_1b C17A_1b H17C_1b 109.5 . . ?
H17B_1b C17A_1b H17C_1b 109.5 . . ?
C10_1b C10A_1b H10A_1b 109.5 . . ?
C10_1b C10A_1b H10B_1b 109.5 . . ?
H10A_1b C10A_1b H10B_1b 109.5 . . ?
C10_1b C10A_1b H10C_1b 109.5 . . ?
H10A_1b C10A_1b H10C_1b 109.5 . . ?
H10B_1b C10A_1b H10C_1b 109.5 . . ?
C18_1b C18A_1b H18A_1b 109.5 . . ?
C18_1b C18A_1b H18B_1b 109.5 . . ?
H18A_1b C18A_1b H18B_1b 109.5 . . ?
C18_1b C18A_1b H18C_1b 109.5 . . ?
H18A_1b C18A_1b H18C_1b 109.5 . . ?
H18B_1b C18A_1b H18C_1b 109.5 . . ?
C18_1b N19_1b O21_1b 116.4(15) . 2_655 ?
C18_1b N19_1b Fe1 120.2(13) . . ?
O21_1b N19_1b Fe1 122.4(10) 2_655 . ?
N19_1b C18_1b C17_1b 109.7(16) . . ?
N19_1b C18_1b C18A_1b 124.0(18) . . ?
C17_1b C18_1b C18A_1b 126.3(19) . . ?
N16_1b C17_1b C18_1b 111.8(16) . . ?
N16_1b C17_1b C17A_1b 125.9(18) . . ?
C18_1b C17_1b C17A_1b 122.3(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_1 C1_1 C2_1 N3_1 -0.9(6) . . . . ?
B7_1 C1_1 C2_1 N3_1 176.2(4) . . . . ?
C1_1 C2_1 N3_1 C4_1 -0.2(6) . . . . ?
C2_1 N3_1 C4_1 C5_1 1.2(6) . . . . ?
N3_1 C4_1 C5_1 C6_1 -1.1(7) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.1(7) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.0(6) . . . . ?
B7_1 C1_1 C6_1 C5_1 -175.9(4) . . . . ?
C2_1 C1_1 B7_1 O15_1b 146.7(5) . . . . ?
C6_1 C1_1 B7_1 O15_1b -36.5(6) . . . . ?
C2_1 C1_1 B7_1 O21_1a -60.1(5) . . . . ?
C6_1 C1_1 B7_1 O21_1a 116.7(4) . . . . ?
C2_1 C1_1 B7_1 O8_1a 60.6(4) . . . . ?
C6_1 C1_1 B7_1 O8_1a -122.6(4) . . . . ?
C2_1 C1_1 B7_1 O21_1b -91.1(5) . . . . ?
C6_1 C1_1 B7_1 O21_1b 85.8(6) . . . . ?
C2_1 C1_1 B7_1 O15_1a -179.3(4) . . . . ?
C6_1 C1_1 B7_1 O15_1a -2.4(5) . . . . ?
C2_1 C1_1 B7_1 O8_1b 26.8(5) . . . . ?
C6_1 C1_1 B7_1 O8_1b -156.4(5) . . . . ?
O21_1a B7_1 O8_1a N9_1a -54.4(5) . . . . ?
O15_1a B7_1 O8_1a N9_1a 69.5(5) . . . . ?
C1_1 B7_1 O8_1a N9_1a -171.3(4) . . . . ?
B7_1 O8_1a N9_1a C10_1a 155.6(6) . . . . ?
B7_1 O8_1a N9_1a Fe1 -12.6(6) . . . . ?
O8_1a N9_1a C10_1a C10_1a -174.5(10) . . . 2_655 ?
Fe1 N9_1a C10_1a C10_1a -5.7(14) . . . 2_655 ?
O8_1a N9_1a C10_1a C10A_1a 0.3(13) . . . . ?
Fe1 N9_1a C10_1a C10A_1a 169.0(11) . . . . ?
O21_1a B7_1 O15_1a N16_1a 68.9(5) . . . . ?
O8_1a B7_1 O15_1a N16_1a -55.6(5) . . . . ?
C1_1 B7_1 O15_1a N16_1a -175.2(4) . . . . ?
B7_1 O15_1a N16_1a C17_1a 153.7(8) . . . . ?
B7_1 O15_1a N16_1a Fe1 -12.0(6) . . . . ?
O15_1a N16_1a C17_1a C18_1a -176.4(7) . . . . ?
Fe1 N16_1a C17_1a C18_1a -10.1(11) . . . . ?
O15_1a N16_1a C17_1a C17A_1a 1.5(11) . . . . ?
Fe1 N16_1a C17_1a C17A_1a 167.7(10) . . . . ?
N16_1a C17_1a C18_1a N19_1a 10.3(12) . . . . ?
C17A_1a C17_1a C18_1a N19_1a -167.5(12) . . . . ?
N16_1a C17_1a C18_1a C18A_1a -168.3(13) . . . . ?
C17A_1a C17_1a C18_1a C18A_1a 13.9(15) . . . . ?
C17_1a C18_1a N19_1a O21_1a -175.5(7) . . . 2_655 ?
C18A_1a C18_1a N19_1a O21_1a 3.1(13) . . . 2_655 ?
C17_1a C18_1a N19_1a Fe1 -6.5(11) . . . . ?
C18A_1a C18_1a N19_1a Fe1 172.0(11) . . . . ?
O8_1a B7_1 O21_1a N19_1a 66.9(5) . . . 2_655 ?
O15_1a B7_1 O21_1a N19_1a -56.6(5) . . . 2_655 ?
C1_1 B7_1 O21_1a N19_1a -174.2(4) . . . 2_655 ?
O15_1b B7_1 O8_1b N9_1b 54.7(8) . . . . ?
O21_1b B7_1 O8_1b N9_1b -69.1(8) . . . . ?
C1_1 B7_1 O8_1b N9_1b 174.4(6) . . . . ?
B7_1 O8_1b N9_1b C10_1b -156.7(15) . . . . ?
B7_1 O8_1b N9_1b Fe1 13.7(10) . . . . ?
O21_1b B7_1 O15_1b N16_1b 52.0(9) . . . . ?
O8_1b B7_1 O15_1b N16_1b -69.9(8) . . . . ?
C1_1 B7_1 O15_1b N16_1b 171.1(6) . . . . ?
O8_1b N9_1b C10_1b C10A_1b 1(3) . . . . ?
Fe1 N9_1b C10_1b C10A_1b -169(2) . . . . ?
O8_1b N9_1b C10_1b C10_1b 173(2) . . . 2_655 ?
Fe1 N9_1b C10_1b C10_1b 2(4) . . . 2_655 ?
B7_1 O15_1b N16_1b C17_1b -156.0(16) . . . . ?
B7_1 O15_1b N16_1b Fe1 14.4(11) . . . . ?
N16_1b Fe1 N16_1b C17_1b 59.9(16) 2_655 . . . ?
N19_1b Fe1 N16_1b C17_1b 119.2(17) 2_655 . . . ?
N19_1b Fe1 N16_1b C17_1b -1.4(17) . . . . ?
N9_1b Fe1 N16_1b C17_1b -81.0(17) 2_655 . . . ?
N9_1b Fe1 N16_1b C17_1b -154.1(17) . . . . ?
N16_1b Fe1 N16_1b O15_1b -110.2(9) 2_655 . . . ?
N19_1b Fe1 N16_1b O15_1b -50.8(9) 2_655 . . . ?
N19_1b Fe1 N16_1b O15_1b -171.5(10) . . . . ?
N9_1b Fe1 N16_1b O15_1b 108.9(9) 2_655 . . . ?
N9_1b Fe1 N16_1b O15_1b 35.8(9) . . . . ?
O15_1b B7_1 O21_1b N19_1b -68.2(9) . . . 2_655 ?
O8_1b B7_1 O21_1b N19_1b 54.2(9) . . . 2_655 ?
C1_1 B7_1 O21_1b N19_1b 171.4(7) . . . 2_655 ?
O21_1b N19_1b C18_1b C17_1b 175.7(15) 2_655 . . . ?
Fe1 N19_1b C18_1b C17_1b 7(2) . . . . ?
O21_1b N19_1b C18_1b C18A_1b -3(2) 2_655 . . . ?
Fe1 N19_1b C18_1b C18A_1b -172(2) . . . . ?
O15_1b N16_1b C17_1b C18_1b 176.3(14) . . . . ?
Fe1 N16_1b C17_1b C18_1b 5(2) . . . . ?
O15_1b N16_1b C17_1b C17A_1b -1.3(19) . . . . ?
Fe1 N16_1b C17_1b C17A_1b -172(2) . . . . ?
N19_1b C18_1b C17_1b N16_1b -8(2) . . . . ?
C18A_1b C18_1b C17_1b N16_1b 171(3) . . . . ?
N19_1b C18_1b C17_1b C17A_1b 170(2) . . . . ?
C18A_1b C18_1b C17_1b C17A_1b -11(3) . . . . ?

_refine_diff_density_max         0.703
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.081

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
_database_code_depnum_ccdc_archive 'CCDC 1024735'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ligand2

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 B2 Fe N8 O6, 3(C H4 O)'
_chemical_formula_sum            'C31 H44 B2 Fe N8 O9'
_chemical_formula_weight         750.21

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'
B B 0.0013 0.0007 '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'
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                   10.435(7)
_cell_length_b                   12.522(6)
_cell_length_c                   14.568(8)
_cell_angle_alpha                110.05(2)
_cell_angle_beta                 98.25(3)
_cell_angle_gamma                92.93(4)
_cell_volume                     1759.4(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    11785
_cell_measurement_theta_min      2.278
_cell_measurement_theta_max      25.345

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix micro-source sealed tube'
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       'π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11785
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             5977
_reflns_number_gt                3864
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_computing_structure_solution    'SIR2011, Burla et al. 2012'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1228P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5977
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2164
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_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 0.18350(7) 0.02887(6) 0.29707(5) 0.0242(2) Uani 1 1 d . . . . .
C11 C 0.1915(5) -0.0797(5) 0.5413(4) 0.0306(12) Uani 1 1 d . . . . .
H11A H 0.1487 -0.0274 0.5928 0.037 Uiso 1 1 calc R U . . .
H11B H 0.2867 -0.0650 0.5648 0.037 Uiso 1 1 calc R U . . .
C12 C -0.0052(5) -0.2371(5) 0.3624(4) 0.0304(12) Uani 1 1 d . . . . .
H12A H 0.0245 -0.3082 0.3197 0.037 Uiso 1 1 calc R U . . .
H12B H -0.0973 -0.2350 0.3356 0.037 Uiso 1 1 calc R U . . .
C16 C -0.0797(5) 0.2316(5) 0.2031(4) 0.0315(12) Uani 1 1 d . . . . .
H16A H -0.1646 0.2212 0.2234 0.038 Uiso 1 1 calc R U . . .
H16B H -0.0893 0.1900 0.1307 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0420(6) 0.3589(5) 0.2260(4) 0.0387(13) Uani 1 1 d . . . . .
H20A H 0.0267 0.3679 0.1880 0.046 Uiso 1 1 calc R U . . .
H20B H -0.1187 0.3933 0.2047 0.046 Uiso 1 1 calc R U . . .
C21 C 0.1367(5) 0.3808(4) 0.3703(4) 0.0317(12) Uani 1 1 d . . . . .
H21A H 0.2091 0.4136 0.3476 0.038 Uiso 1 1 calc R U . . .
H21B H 0.1550 0.4080 0.4436 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5623(4) -0.0071(5) 0.2257(4) 0.0318(12) Uani 1 1 d . . . . .
H22A H 0.6035 -0.0594 0.2560 0.038 Uiso 1 1 calc R U . . .
H22B H 0.6039 0.0716 0.2639 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0073(5) 0.4215(5) 0.3354(4) 0.0379(13) Uani 1 1 d . . . . .
H23A H -0.0591 0.4083 0.3738 0.045 Uiso 1 1 calc R U . . .
H23B H 0.0206 0.5046 0.3487 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1448(5) -0.2044(5) 0.5250(4) 0.0317(12) Uani 1 1 d . . . . .
H24A H 0.2029 -0.2558 0.4870 0.038 Uiso 1 1 calc R U . . .
H24B H 0.1497 -0.2141 0.5901 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0057(5) -0.2373(5) 0.4691(4) 0.0355(13) Uani 1 1 d . . . . .
H26A H -0.0512 -0.1828 0.5052 0.043 Uiso 1 1 calc R U . . .
H26B H -0.0251 -0.3145 0.4667 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4983(5) -0.1511(6) 0.0516(4) 0.0468(16) Uani 1 1 d . . . . .
H27A H 0.5155 -0.2121 0.0791 0.056 Uiso 1 1 calc R U . . .
H27B H 0.5218 -0.1758 -0.0155 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3531(5) -0.1346(5) 0.0439(4) 0.0318(12) Uani 1 1 d . . . . .
H28A H 0.3298 -0.0944 -0.0031 0.038 Uiso 1 1 calc R U . . .
H28B H 0.3008 -0.2102 0.0177 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5823(5) -0.0414(6) 0.1173(4) 0.0445(15) Uani 1 1 d . . . . .
H29A H 0.5604 0.0209 0.0925 0.053 Uiso 1 1 calc R U . . .
H29B H 0.6751 -0.0520 0.1139 0.053 Uiso 1 1 calc R U . . .
O8 O -0.3947(4) 0.2748(4) 0.2272(3) 0.0552(12) Uani 1 1 d . . . . .
H8 H -0.3847 0.3210 0.1978 0.083 Uiso 1 1 calc R U . . .
C31 C -0.4073(6) 0.3358(6) 0.3264(5) 0.0523(17) Uani 1 1 d . . . . .
H31A H -0.4804 0.3820 0.3272 0.078 Uiso 1 1 calc R U . . .
H31B H -0.3269 0.3860 0.3610 0.078 Uiso 1 1 calc R U . . .
H31C H -0.4233 0.2817 0.3598 0.078 Uiso 1 1 calc R U . . .
C1_1 C -0.1271(5) -0.1922(4) 0.0309(4) 0.0267(11) Uani 1 1 d . . . . .
N3_1 N -0.2628(4) -0.3734(4) -0.0569(3) 0.0336(11) Uani 1 1 d . . . . .
C2_1 C -0.1752(5) -0.3030(5) 0.0201(4) 0.0308(12) Uani 1 1 d . . . . .
H2_1 H -0.1435 -0.3308 0.0712 0.037 Uiso 1 1 calc R U . . .
C4_1 C -0.3079(5) -0.3319(5) -0.1275(4) 0.0310(12) Uani 1 1 d . . . . .
H4_1 H -0.3702 -0.3795 -0.1825 0.037 Uiso 1 1 calc R U . . .
C5_1 C -0.2683(5) -0.2232(5) -0.1245(4) 0.0316(12) Uani 1 1 d . . . . .
H5_1 H -0.3031 -0.1968 -0.1758 0.038 Uiso 1 1 calc R U . . .
C6_1 C -0.1764(5) -0.1536(5) -0.0445(4) 0.0277(11) Uani 1 1 d . . . . .
H6_1 H -0.1472 -0.0791 -0.0414 0.033 Uiso 1 1 calc R U . . .
B7_1 B -0.0201(5) -0.1160(5) 0.1240(4) 0.0276(13) Uani 1 1 d . . . . .
O8_1 O -0.0014(3) -0.1748(3) 0.1968(2) 0.0285(8) Uani 1 1 d . . . . .
N9_1 N 0.0811(4) -0.1081(4) 0.2829(3) 0.0248(9) Uani 1 1 d . . . . .
C10_1 C 0.0760(5) -0.1357(4) 0.3612(4) 0.0262(11) Uani 1 1 d . . . . .
C11_1 C 0.1598(5) -0.0571(5) 0.4473(4) 0.0284(11) Uani 1 1 d . . . . .
N12_1 N 0.2081(4) 0.0310(4) 0.4302(3) 0.0252(9) Uani 1 1 d . . . . .
O13_1 O 0.2959(3) 0.1091(3) 0.5071(2) 0.0280(8) Uani 1 1 d . . . . .
B14_1 B 0.3882(6) 0.1741(5) 0.4702(4) 0.0257(12) Uani 1 1 d . . . . .
O15_1 O -0.0681(3) -0.0017(3) 0.1686(2) 0.0289(8) Uani 1 1 d . . . . .
N16_1 N 0.0278(4) 0.0742(4) 0.2413(3) 0.0259(9) Uani 1 1 d . . . . .
C17_1 C 0.0212(4) 0.1828(4) 0.2564(4) 0.0247(11) Uani 1 1 d . . . . .
C18_1 C 0.1284(4) 0.2530(4) 0.3291(4) 0.0254(11) Uani 1 1 d . . . . .
N19_1 N 0.2157(4) 0.1911(4) 0.3515(3) 0.0257(9) Uani 1 1 d . . . . .
O20_1 O 0.3192(3) 0.2501(3) 0.4260(3) 0.0292(8) Uani 1 1 d . . . . .
O21_1 O 0.1028(3) -0.1019(3) 0.0854(2) 0.0282(8) Uani 1 1 d . . . . .
N22_1 N 0.2045(4) -0.0472(4) 0.1627(3) 0.0246(9) Uani 1 1 d . . . . .
C23_1 C 0.3217(5) -0.0667(4) 0.1430(4) 0.0259(11) Uani 1 1 d . . . . .
C24_1 C 0.4202(5) -0.0130(4) 0.2297(4) 0.0260(11) Uani 1 1 d . . . . .
O26_1 O 0.4543(3) 0.0908(3) 0.3953(2) 0.0280(8) Uani 1 1 d . . . . .
C27_1 C 0.4979(5) 0.2488(4) 0.5611(3) 0.0258(11) Uani 1 1 d . . . . .
C28_1 C 0.5398(5) 0.3617(5) 0.5780(4) 0.0336(12) Uani 1 1 d . . . . .
H28_1 H 0.4989 0.3954 0.5337 0.040 Uiso 1 1 calc R U . . .
N29_1 N 0.6339(4) 0.4276(4) 0.6521(3) 0.0357(11) Uani 1 1 d . . . . .
C30_1 C 0.6888(5) 0.3792(5) 0.7138(4) 0.0321(12) Uani 1 1 d . . . . .
H30_1 H 0.7553 0.4237 0.7669 0.039 Uiso 1 1 calc R U . . .
C31_1 C 0.6545(5) 0.2677(5) 0.7052(4) 0.0322(12) Uani 1 1 d . . . . .
H31_1 H 0.6960 0.2372 0.7517 0.039 Uiso 1 1 calc R U . . .
C32_1 C 0.5587(5) 0.2012(5) 0.6277(4) 0.0333(12) Uani 1 1 d . . . . .
H32_1 H 0.5344 0.1240 0.6198 0.040 Uiso 1 1 calc R U . . .
N25_1 N 0.3675(4) 0.0299(3) 0.3091(3) 0.0239(9) Uani 1 1 d . . . . .
O1_2 O -0.6403(5) -0.4429(4) -0.1441(4) 0.0626(14) Uani 1 1 d . . . . .
H1_2 H -0.6525 -0.4284 -0.0855 0.10(3) Uiso 1 1 calc R . . . .
C2_2 C -0.6264(9) -0.5580(8) -0.1865(7) 0.088(3) Uani 1 1 d . . . . .
H2A_2 H -0.7105 -0.6031 -0.1980 0.132 Uiso 1 1 calc R U . . .
H2B_2 H -0.5629 -0.5801 -0.1416 0.132 Uiso 1 1 calc R U . . .
H2C_2 H -0.5958 -0.5723 -0.2497 0.132 Uiso 1 1 calc R U . . .
O1_3 O -0.2841(4) -0.5818(4) -0.0337(3) 0.0428(10) Uani 1 1 d . . . . .
H1_3 H -0.2949 -0.5215 -0.0456 0.09(3) Uiso 1 1 calc R . . . .
C2_3 C -0.1515(6) -0.6029(6) -0.0326(5) 0.0464(15) Uani 1 1 d . . . . .
H2A_3 H -0.1442 -0.6837 -0.0429 0.070 Uiso 1 1 calc R U . . .
H2B_3 H -0.0998 -0.5553 0.0316 0.070 Uiso 1 1 calc R U . . .
H2C_3 H -0.1191 -0.5841 -0.0857 0.070 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 N25_1 1.901(4) . ?
Fe1 N19_1 1.903(4) . ?
Fe1 N9_1 1.906(4) . ?
Fe1 N12_1 1.910(4) . ?
Fe1 N22_1 1.911(4) . ?
Fe1 N16_1 1.912(4) . ?
C11 C11_1 1.486(7) . ?
C11 C24 1.539(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C10_1 1.498(7) . ?
C12 C26 1.543(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C16 C17_1 1.497(7) . ?
C16 C20 1.530(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 C23 1.512(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C18_1 1.498(7) . ?
C21 C23 1.547(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24_1 1.491(7) . ?
C22 C29 1.536(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C26 1.520(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.519(8) . ?
C27 C28 1.534(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C23_1 1.496(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O8 C31 1.413(8) . ?
O8 H8 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1_1 C6_1 1.391(7) . ?
C1_1 C2_1 1.399(7) . ?
C1_1 B7_1 1.602(7) . ?
N3_1 C4_1 1.343(7) . ?
N3_1 C2_1 1.349(6) . ?
C2_1 H2_1 0.9500 . ?
C4_1 C5_1 1.386(7) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.391(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
B7_1 O8_1 1.482(7) . ?
B7_1 O21_1 1.499(6) . ?
B7_1 O15_1 1.499(7) . ?
O8_1 N9_1 1.381(5) . ?
N9_1 C10_1 1.307(6) . ?
C10_1 C11_1 1.434(7) . ?
C11_1 N12_1 1.305(7) . ?
N12_1 O13_1 1.383(5) . ?
O13_1 B14_1 1.500(7) . ?
B14_1 O20_1 1.481(7) . ?
B14_1 O26_1 1.505(7) . ?
B14_1 C27_1 1.594(7) . ?
O15_1 N16_1 1.391(5) . ?
N16_1 C17_1 1.308(6) . ?
C17_1 C18_1 1.437(7) . ?
C18_1 N19_1 1.302(6) . ?
N19_1 O20_1 1.387(5) . ?
O21_1 N22_1 1.384(5) . ?
N22_1 C23_1 1.313(6) . ?
C23_1 C24_1 1.442(7) . ?
C24_1 N25_1 1.311(6) . ?
O26_1 N25_1 1.388(5) . ?
C27_1 C28_1 1.386(7) . ?
C27_1 C32_1 1.400(7) . ?
C28_1 N29_1 1.347(7) . ?
C28_1 H28_1 0.9500 . ?
N29_1 C30_1 1.329(7) . ?
C30_1 C31_1 1.382(8) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.383(7) . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
O1_2 C2_2 1.384(9) . ?
O1_2 H1_2 0.8400 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
O1_3 C2_3 1.421(7) . ?
O1_3 H1_3 0.8400 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 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
N25_1 Fe1 N19_1 85.91(17) . . ?
N25_1 Fe1 N9_1 118.93(18) . . ?
N19_1 Fe1 N9_1 149.54(18) . . ?
N25_1 Fe1 N12_1 85.57(17) . . ?
N19_1 Fe1 N12_1 87.31(18) . . ?
N9_1 Fe1 N12_1 78.12(17) . . ?
N25_1 Fe1 N22_1 77.97(17) . . ?
N19_1 Fe1 N22_1 118.38(17) . . ?
N9_1 Fe1 N22_1 85.92(17) . . ?
N12_1 Fe1 N22_1 147.85(18) . . ?
N25_1 Fe1 N16_1 147.77(17) . . ?
N19_1 Fe1 N16_1 77.95(17) . . ?
N9_1 Fe1 N16_1 86.72(18) . . ?
N12_1 Fe1 N16_1 120.82(17) . . ?
N22_1 Fe1 N16_1 85.41(17) . . ?
C11_1 C11 C24 110.3(4) . . ?
C11_1 C11 H11A 109.6 . . ?
C24 C11 H11A 109.6 . . ?
C11_1 C11 H11B 109.6 . . ?
C24 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C10_1 C12 C26 110.5(4) . . ?
C10_1 C12 H12A 109.6 . . ?
C26 C12 H12A 109.6 . . ?
C10_1 C12 H12B 109.6 . . ?
C26 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C17_1 C16 C20 111.0(4) . . ?
C17_1 C16 H16A 109.4 . . ?
C20 C16 H16A 109.4 . . ?
C17_1 C16 H16B 109.4 . . ?
C20 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C23 C20 C16 111.6(5) . . ?
C23 C20 H20A 109.3 . . ?
C16 C20 H20A 109.3 . . ?
C23 C20 H20B 109.3 . . ?
C16 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C18_1 C21 C23 110.1(4) . . ?
C18_1 C21 H21A 109.6 . . ?
C23 C21 H21A 109.6 . . ?
C18_1 C21 H21B 109.6 . . ?
C23 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C24_1 C22 C29 109.6(4) . . ?
C24_1 C22 H22A 109.7 . . ?
C29 C22 H22A 109.7 . . ?
C24_1 C22 H22B 109.7 . . ?
C29 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C20 C23 C21 111.5(5) . . ?
C20 C23 H23A 109.3 . . ?
C21 C23 H23A 109.3 . . ?
C20 C23 H23B 109.3 . . ?
C21 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C26 C24 C11 111.0(4) . . ?
C26 C24 H24A 109.4 . . ?
C11 C24 H24A 109.4 . . ?
C26 C24 H24B 109.4 . . ?
C11 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C26 C12 111.8(4) . . ?
C24 C26 H26A 109.2 . . ?
C12 C26 H26A 109.2 . . ?
C24 C26 H26B 109.2 . . ?
C12 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C29 C27 C28 111.3(5) . . ?
C29 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C29 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C23_1 C28 C27 110.9(4) . . ?
C23_1 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C23_1 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C27 C29 C22 111.7(5) . . ?
C27 C29 H29A 109.3 . . ?
C22 C29 H29A 109.3 . . ?
C27 C29 H29B 109.3 . . ?
C22 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 O8 H8 109.5 . . ?
O8 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C6_1 C1_1 C2_1 116.0(5) . . ?
C6_1 C1_1 B7_1 122.5(5) . . ?
C2_1 C1_1 B7_1 121.6(4) . . ?
C4_1 N3_1 C2_1 116.5(5) . . ?
N3_1 C2_1 C1_1 125.2(5) . . ?
N3_1 C2_1 H2_1 117.4 . . ?
C1_1 C2_1 H2_1 117.4 . . ?
N3_1 C4_1 C5_1 123.4(5) . . ?
N3_1 C4_1 H4_1 118.3 . . ?
C5_1 C4_1 H4_1 118.3 . . ?
C4_1 C5_1 C6_1 118.4(5) . . ?
C4_1 C5_1 H5_1 120.8 . . ?
C6_1 C5_1 H5_1 120.8 . . ?
C5_1 C6_1 C1_1 120.5(5) . . ?
C5_1 C6_1 H6_1 119.8 . . ?
C1_1 C6_1 H6_1 119.8 . . ?
O8_1 B7_1 O21_1 111.5(4) . . ?
O8_1 B7_1 O15_1 111.0(4) . . ?
O21_1 B7_1 O15_1 110.0(4) . . ?
O8_1 B7_1 C1_1 109.0(4) . . ?
O21_1 B7_1 C1_1 107.1(4) . . ?
O15_1 B7_1 C1_1 108.1(4) . . ?
N9_1 O8_1 B7_1 111.6(4) . . ?
C10_1 N9_1 O8_1 116.5(4) . . ?
C10_1 N9_1 Fe1 119.0(3) . . ?
O8_1 N9_1 Fe1 124.1(3) . . ?
N9_1 C10_1 C11_1 111.7(4) . . ?
N9_1 C10_1 C12 125.0(4) . . ?
C11_1 C10_1 C12 123.2(4) . . ?
N12_1 C11_1 C10_1 111.6(4) . . ?
N12_1 C11_1 C11 125.6(5) . . ?
C10_1 C11_1 C11 122.8(5) . . ?
C11_1 N12_1 O13_1 116.1(4) . . ?
C11_1 N12_1 Fe1 118.9(3) . . ?
O13_1 N12_1 Fe1 123.7(3) . . ?
N12_1 O13_1 B14_1 111.8(4) . . ?
O20_1 B14_1 O13_1 111.1(4) . . ?
O20_1 B14_1 O26_1 110.6(4) . . ?
O13_1 B14_1 O26_1 109.1(4) . . ?
O20_1 B14_1 C27_1 109.6(4) . . ?
O13_1 B14_1 C27_1 108.7(4) . . ?
O26_1 B14_1 C27_1 107.7(4) . . ?
N16_1 O15_1 B7_1 111.1(4) . . ?
C17_1 N16_1 O15_1 116.2(4) . . ?
C17_1 N16_1 Fe1 118.7(3) . . ?
O15_1 N16_1 Fe1 123.6(3) . . ?
N16_1 C17_1 C18_1 111.6(4) . . ?
N16_1 C17_1 C16 126.0(4) . . ?
C18_1 C17_1 C16 122.4(4) . . ?
N19_1 C18_1 C17_1 111.3(4) . . ?
N19_1 C18_1 C21 125.7(4) . . ?
C17_1 C18_1 C21 123.0(4) . . ?
C18_1 N19_1 O20_1 115.9(4) . . ?
C18_1 N19_1 Fe1 119.7(3) . . ?
O20_1 N19_1 Fe1 123.8(3) . . ?
N19_1 O20_1 B14_1 112.3(4) . . ?
N22_1 O21_1 B7_1 110.8(4) . . ?
C23_1 N22_1 O21_1 115.6(4) . . ?
C23_1 N22_1 Fe1 119.1(3) . . ?
O21_1 N22_1 Fe1 124.3(3) . . ?
N22_1 C23_1 C24_1 111.5(4) . . ?
N22_1 C23_1 C28 125.6(4) . . ?
C24_1 C23_1 C28 122.9(4) . . ?
N25_1 C24_1 C23_1 111.0(4) . . ?
N25_1 C24_1 C22 126.1(5) . . ?
C23_1 C24_1 C22 122.9(4) . . ?
N25_1 O26_1 B14_1 111.5(4) . . ?
C28_1 C27_1 C32_1 116.4(5) . . ?
C28_1 C27_1 B14_1 122.9(4) . . ?
C32_1 C27_1 B14_1 120.7(5) . . ?
N29_1 C28_1 C27_1 125.3(5) . . ?
N29_1 C28_1 H28_1 117.4 . . ?
C27_1 C28_1 H28_1 117.4 . . ?
C30_1 N29_1 C28_1 116.3(5) . . ?
N29_1 C30_1 C31_1 123.8(5) . . ?
N29_1 C30_1 H30_1 118.1 . . ?
C31_1 C30_1 H30_1 118.1 . . ?
C30_1 C31_1 C32_1 118.9(5) . . ?
C30_1 C31_1 H31_1 120.6 . . ?
C32_1 C31_1 H31_1 120.6 . . ?
C31_1 C32_1 C27_1 119.4(5) . . ?
C31_1 C32_1 H32_1 120.3 . . ?
C27_1 C32_1 H32_1 120.3 . . ?
C24_1 N25_1 O26_1 115.2(4) . . ?
C24_1 N25_1 Fe1 119.9(3) . . ?
O26_1 N25_1 Fe1 124.0(3) . . ?
C2_2 O1_2 H1_2 109.5 . . ?
O1_2 C2_2 H2A_2 109.5 . . ?
O1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
O1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C2_3 O1_3 H1_3 109.5 . . ?
O1_3 C2_3 H2A_3 109.5 . . ?
O1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
O1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?

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
C17_1 C16 C20 C23 -44.6(6) . . . . ?
C16 C20 C23 C21 65.7(6) . . . . ?
C18_1 C21 C23 C20 -45.1(6) . . . . ?
C11_1 C11 C24 C26 -47.5(6) . . . . ?
C11 C24 C26 C12 65.6(6) . . . . ?
C10_1 C12 C26 C24 -41.8(6) . . . . ?
C29 C27 C28 C23_1 -42.9(7) . . . . ?
C28 C27 C29 C22 66.1(7) . . . . ?
C24_1 C22 C29 C27 -48.1(7) . . . . ?
C4_1 N3_1 C2_1 C1_1 -1.0(8) . . . . ?
C6_1 C1_1 C2_1 N3_1 0.7(8) . . . . ?
B7_1 C1_1 C2_1 N3_1 -178.5(5) . . . . ?
C2_1 N3_1 C4_1 C5_1 0.4(8) . . . . ?
N3_1 C4_1 C5_1 C6_1 0.5(8) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.8(7) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.2(7) . . . . ?
B7_1 C1_1 C6_1 C5_1 179.4(5) . . . . ?
C6_1 C1_1 B7_1 O8_1 172.5(5) . . . . ?
C2_1 C1_1 B7_1 O8_1 -8.4(7) . . . . ?
C6_1 C1_1 B7_1 O21_1 -66.7(6) . . . . ?
C2_1 C1_1 B7_1 O21_1 112.4(5) . . . . ?
C6_1 C1_1 B7_1 O15_1 51.8(6) . . . . ?
C2_1 C1_1 B7_1 O15_1 -129.1(5) . . . . ?
O21_1 B7_1 O8_1 N9_1 67.4(5) . . . . ?
O15_1 B7_1 O8_1 N9_1 -55.5(5) . . . . ?
C1_1 B7_1 O8_1 N9_1 -174.5(4) . . . . ?
B7_1 O8_1 N9_1 C10_1 161.2(4) . . . . ?
B7_1 O8_1 N9_1 Fe1 -11.1(5) . . . . ?
O8_1 N9_1 C10_1 C11_1 -176.6(4) . . . . ?
Fe1 N9_1 C10_1 C11_1 -3.9(5) . . . . ?
O8_1 N9_1 C10_1 C12 4.1(7) . . . . ?
Fe1 N9_1 C10_1 C12 176.8(4) . . . . ?
C26 C12 C10_1 N9_1 -175.8(4) . . . . ?
C26 C12 C10_1 C11_1 5.0(7) . . . . ?
N9_1 C10_1 C11_1 N12_1 8.2(6) . . . . ?
C12 C10_1 C11_1 N12_1 -172.5(4) . . . . ?
N9_1 C10_1 C11_1 C11 -168.4(4) . . . . ?
C12 C10_1 C11_1 C11 10.9(8) . . . . ?
C24 C11 C11_1 N12_1 -165.2(5) . . . . ?
C24 C11 C11_1 C10_1 10.8(7) . . . . ?
C10_1 C11_1 N12_1 O13_1 -176.6(4) . . . . ?
C11 C11_1 N12_1 O13_1 -0.2(7) . . . . ?
C10_1 C11_1 N12_1 Fe1 -9.3(6) . . . . ?
C11 C11_1 N12_1 Fe1 167.1(4) . . . . ?
C11_1 N12_1 O13_1 B14_1 154.4(4) . . . . ?
Fe1 N12_1 O13_1 B14_1 -12.3(5) . . . . ?
N12_1 O13_1 B14_1 O20_1 67.3(5) . . . . ?
N12_1 O13_1 B14_1 O26_1 -54.8(5) . . . . ?
N12_1 O13_1 B14_1 C27_1 -172.0(4) . . . . ?
O8_1 B7_1 O15_1 N16_1 68.7(5) . . . . ?
O21_1 B7_1 O15_1 N16_1 -55.1(5) . . . . ?
C1_1 B7_1 O15_1 N16_1 -171.8(4) . . . . ?
B7_1 O15_1 N16_1 C17_1 152.9(4) . . . . ?
B7_1 O15_1 N16_1 Fe1 -13.1(5) . . . . ?
O15_1 N16_1 C17_1 C18_1 -177.0(4) . . . . ?
Fe1 N16_1 C17_1 C18_1 -10.2(5) . . . . ?
O15_1 N16_1 C17_1 C16 0.3(7) . . . . ?
Fe1 N16_1 C17_1 C16 167.1(4) . . . . ?
C20 C16 C17_1 N16_1 -169.3(5) . . . . ?
C20 C16 C17_1 C18_1 7.8(7) . . . . ?
N16_1 C17_1 C18_1 N19_1 9.4(6) . . . . ?
C16 C17_1 C18_1 N19_1 -168.0(4) . . . . ?
N16_1 C17_1 C18_1 C21 -172.0(4) . . . . ?
C16 C17_1 C18_1 C21 10.5(7) . . . . ?
C23 C21 C18_1 N19_1 -173.2(5) . . . . ?
C23 C21 C18_1 C17_1 8.5(7) . . . . ?
C17_1 C18_1 N19_1 O20_1 -175.9(4) . . . . ?
C21 C18_1 N19_1 O20_1 5.6(7) . . . . ?
C17_1 C18_1 N19_1 Fe1 -5.0(5) . . . . ?
C21 C18_1 N19_1 Fe1 176.5(4) . . . . ?
C18_1 N19_1 O20_1 B14_1 160.7(4) . . . . ?
Fe1 N19_1 O20_1 B14_1 -9.8(5) . . . . ?
O13_1 B14_1 O20_1 N19_1 -55.1(5) . . . . ?
O26_1 B14_1 O20_1 N19_1 66.2(5) . . . . ?
C27_1 B14_1 O20_1 N19_1 -175.2(4) . . . . ?
O8_1 B7_1 O21_1 N22_1 -54.4(5) . . . . ?
O15_1 B7_1 O21_1 N22_1 69.2(5) . . . . ?
C1_1 B7_1 O21_1 N22_1 -173.6(4) . . . . ?
B7_1 O21_1 N22_1 C23_1 155.9(4) . . . . ?
B7_1 O21_1 N22_1 Fe1 -12.5(5) . . . . ?
O21_1 N22_1 C23_1 C24_1 -175.8(4) . . . . ?
Fe1 N22_1 C23_1 C24_1 -6.8(6) . . . . ?
O21_1 N22_1 C23_1 C28 4.8(7) . . . . ?
Fe1 N22_1 C23_1 C28 173.8(4) . . . . ?
C27 C28 C23_1 N22_1 -173.3(5) . . . . ?
C27 C28 C23_1 C24_1 7.4(7) . . . . ?
N22_1 C23_1 C24_1 N25_1 7.9(6) . . . . ?
C28 C23_1 C24_1 N25_1 -172.8(5) . . . . ?
N22_1 C23_1 C24_1 C22 -171.1(5) . . . . ?
C28 C23_1 C24_1 C22 8.2(8) . . . . ?
C29 C22 C24_1 N25_1 -166.6(5) . . . . ?
C29 C22 C24_1 C23_1 12.3(7) . . . . ?
O20_1 B14_1 O26_1 N25_1 -54.3(5) . . . . ?
O13_1 B14_1 O26_1 N25_1 68.2(5) . . . . ?
C27_1 B14_1 O26_1 N25_1 -174.0(4) . . . . ?
O20_1 B14_1 C27_1 C28_1 -14.2(7) . . . . ?
O13_1 B14_1 C27_1 C28_1 -135.7(5) . . . . ?
O26_1 B14_1 C27_1 C28_1 106.2(5) . . . . ?
O20_1 B14_1 C27_1 C32_1 166.9(5) . . . . ?
O13_1 B14_1 C27_1 C32_1 45.3(6) . . . . ?
O26_1 B14_1 C27_1 C32_1 -72.8(6) . . . . ?
C32_1 C27_1 C28_1 N29_1 0.6(8) . . . . ?
B14_1 C27_1 C28_1 N29_1 -178.4(5) . . . . ?
C27_1 C28_1 N29_1 C30_1 -0.8(8) . . . . ?
C28_1 N29_1 C30_1 C31_1 0.1(8) . . . . ?
N29_1 C30_1 C31_1 C32_1 0.7(8) . . . . ?
C30_1 C31_1 C32_1 C27_1 -0.8(8) . . . . ?
C28_1 C27_1 C32_1 C31_1 0.3(7) . . . . ?
B14_1 C27_1 C32_1 C31_1 179.3(5) . . . . ?
C23_1 C24_1 N25_1 O26_1 -175.5(4) . . . . ?
C22 C24_1 N25_1 O26_1 3.4(7) . . . . ?
C23_1 C24_1 N25_1 Fe1 -6.0(6) . . . . ?
C22 C24_1 N25_1 Fe1 172.9(4) . . . . ?
B14_1 O26_1 N25_1 C24_1 157.1(4) . . . . ?
B14_1 O26_1 N25_1 Fe1 -12.0(5) . . . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.122

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_database_code_depnum_ccdc_archive 'CCDC 1024736'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_cage3

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C264 H312 B24 Fe12 N96 O72 Pd6), 11(B F4), 3(C4 H10 O)'
_chemical_formula_sum            'C270 H327 B29.50 F22 Fe12 N96 O73.50 Pd6'
_chemical_formula_weight         8138.75

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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           209
_space_group_name_H-M_alt        'F 4 3 2'
_space_group_name_Hall           'F 4 2 3'

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

_cell_length_a                   77.18120(10)
_cell_length_b                   77.18120(10)
_cell_length_c                   77.18120(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     459763.6(18)
_cell_formula_units_Z            32
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    795832
_cell_measurement_theta_min      1.4534
_cell_measurement_theta_max      25.0699

_exptl_crystal_description       pyramidal
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_F_000             132496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.536
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.715
_diffrn_radiation_type           synchrotron
_diffrn_source                   
'Swiss Norwegian beamline @ ESRF, Grenoble, France'
_diffrn_measurement_device_type  
'Pilatus 2M, Dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            795832
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -90
_diffrn_reflns_limit_h_max       83
_diffrn_reflns_limit_k_min       -90
_diffrn_reflns_limit_k_max       85
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_full        25.077
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             32544
_reflns_number_gt                31295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.981

_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       'Pylatus software, SNBL@ESRF (Dyadkin 2013)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    
;
Palatinus L., Chapuis G. (2007): Superflip - a computer program for
the solution of crystal structures by charge flipping in
arbitrary dimensions. J. Appl. Cryst. 40, 786-790
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_refine_special_details          
;
Refined as a 2-component inversion twin.
Techniques commonly applied for macromolecular structures were employed
to generate a molecular model and increase robustness of the refinement.
Stereochemical restraints for the organic parts and counter ions of the 
structure were generated by the GRADE program using the GRADE Web Server
(http://grade.globalphasing.org) and applied in the refinement. A GRADE 
dictionary for SHELXL contains target values and standard deviations for 
1.2-distances (DFIX) and 1.3-distances (DANG), as well as restraints for 
planar groups (FLAT).
The refinement of ADP's for non-hydrogen atoms was enabled by using the
new rigid bond restraint (RIGU) in the SHELXL 2014 program.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         32544
_refine_ls_number_parameters     1526
_refine_ls_number_restraints     4154
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2646
_refine_ls_wR_factor_gt          0.2584
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.300
_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
Pd1 Pd 0.5000 0.60059(2) 0.5000 0.0423(2) Uani 1 4 d S T P . .
Fe1 Fe 0.50442(2) 0.65658(2) 0.59141(2) 0.0457(2) Uani 1 1 d . . . . .
Pd2 Pd 0.50613(2) 0.74909(2) 0.64683(2) 0.05186(18) Uani 1 1 d . . . . .
Fe2 Fe 0.51582(2) 0.84499(2) 0.59465(2) 0.0605(3) Uani 1 1 d . . . . .
Pd3 Pd 0.5000 0.90115(2) 0.5000 0.0548(3) Uani 1 4 d S T P . .
Fe3 Fe 0.41186(2) 0.74690(2) 0.59667(2) 0.0763(4) Uani 1 1 d . . . . .
Pd4 Pd 0.39702(2) 0.7500 0.7500 0.0803(3) Uani 1 2 d S T P . .
Fe4 Fe 0.34266(2) 0.75259(3) 0.65636(2) 0.0978(5) Uani 1 1 d . . . . .
C1_1 C 0.51996(7) 0.61468(7) 0.55065(6) 0.0476(12) Uani 1 1 d D U . . .
C2_1 C 0.51145(8) 0.61302(7) 0.53487(6) 0.0472(12) Uani 1 1 d D U . . .
H2_1 H 0.5026 0.6213 0.5325 0.057 Uiso 1 1 calc R U . . .
N3_1 N 0.51439(7) 0.60096(6) 0.52265(7) 0.0510(11) Uani 1 1 d D U . . .
C4_1 C 0.52708(9) 0.58948(8) 0.52570(9) 0.0567(14) Uani 1 1 d D U . . .
H4_1 H 0.5296 0.5810 0.5172 0.068 Uiso 1 1 calc R U . . .
C5_1 C 0.53678(9) 0.58963(8) 0.54116(9) 0.0607(15) Uani 1 1 d D U . . .
H5_1 H 0.5456 0.5813 0.5433 0.073 Uiso 1 1 calc R U . . .
C6_1 C 0.53302(8) 0.60244(8) 0.55310(8) 0.0538(13) Uani 1 1 d D U . . .
H6_1 H 0.5396 0.6029 0.5635 0.065 Uiso 1 1 calc R U . . .
B7_1 B 0.51468(9) 0.62899(8) 0.56492(9) 0.0474(13) Uani 1 1 d D U . . .
O8_1 O 0.52776(6) 0.64447(5) 0.56365(6) 0.0543(10) Uani 1 1 d D U . . .
N9_1 N 0.52219(8) 0.65859(7) 0.57396(7) 0.0554(12) Uani 1 1 d D U . . .
C10_1 C 0.52843(10) 0.67363(9) 0.56967(9) 0.0631(15) Uani 1 1 d D U . . .
C11_1 C 0.52067(10) 0.68750(8) 0.58091(9) 0.0619(16) Uani 1 1 d D U . . .
N12_1 N 0.50824(8) 0.68157(7) 0.59054(7) 0.0560(12) Uani 1 1 d D U . . .
O13_1 O 0.50081(8) 0.69297(6) 0.60212(6) 0.0613(11) Uani 1 1 d D U . . .
B14_1 B 0.49385(11) 0.68318(9) 0.61831(9) 0.0553(15) Uani 1 1 d D U . . .
O15_1 O 0.49644(6) 0.63525(6) 0.56062(6) 0.0543(10) Uani 1 1 d D U . . .
N16_1 N 0.49004(8) 0.64630(7) 0.57355(7) 0.0548(12) Uani 1 1 d D U . . .
C17_1 C 0.47314(8) 0.64592(8) 0.57543(8) 0.0542(13) Uani 1 1 d D U . . .
C18_1 C 0.46765(9) 0.65674(9) 0.59063(9) 0.0582(14) Uani 1 1 d D U . . .
N19_1 N 0.48116(8) 0.66185(7) 0.59945(7) 0.0557(12) Uani 1 1 d D U . . .
O20_1 O 0.47793(7) 0.67332(6) 0.61331(6) 0.0568(10) Uani 1 1 d D U . . .
O21_1 O 0.51541(6) 0.62101(5) 0.58244(6) 0.0522(10) Uani 1 1 d D U . . .
N22_1 N 0.51324(7) 0.63335(7) 0.59576(7) 0.0494(11) Uani 1 1 d D U . . .
C23_1 C 0.52054(8) 0.62984(8) 0.61073(7) 0.0487(12) Uani 1 1 d D U . . .
C24_1 C 0.51848(8) 0.64429(8) 0.62310(7) 0.0495(12) Uani 1 1 d D U . . .
N25_1 N 0.51189(8) 0.65805(7) 0.61556(7) 0.0535(12) Uani 1 1 d D U . . .
O26_1 O 0.50786(6) 0.67215(6) 0.62595(5) 0.0545(10) Uani 1 1 d D U . . .
C27_1 C 0.48799(8) 0.69771(7) 0.63262(8) 0.0557(13) Uani 1 1 d D U . . .
C28_1 C 0.49684(8) 0.71341(7) 0.63421(7) 0.0506(13) Uani 1 1 d D U . . .
H28_1 H 0.5059 0.7158 0.6262 0.061 Uiso 1 1 calc R U . . .
N29_1 N 0.49320(7) 0.72540(7) 0.64655(6) 0.0526(12) Uani 1 1 d D U . . .
C30_1 C 0.48061(9) 0.72219(9) 0.65797(9) 0.0594(15) Uani 1 1 d D U . . .
H30_1 H 0.4781 0.7306 0.6667 0.071 Uiso 1 1 calc R U . . .
C31_1 C 0.47084(9) 0.70672(10) 0.65751(9) 0.0632(16) Uani 1 1 d D U . . .
H31_1 H 0.4619 0.7046 0.6657 0.076 Uiso 1 1 calc R U . . .
C32_1 C 0.47483(9) 0.69463(8) 0.64453(8) 0.0581(14) Uani 1 1 d D U . . .
H32_1 H 0.4684 0.6841 0.6439 0.070 Uiso 1 1 calc R U . . .
C10A_1 C 0.54149(13) 0.67671(10) 0.55578(11) 0.078(2) Uani 1 1 d D U . . .
H10A_1 H 0.5440 0.6891 0.5550 0.116 Uiso 1 1 calc R U . . .
H10B_1 H 0.5369 0.6726 0.5447 0.116 Uiso 1 1 calc R U . . .
H10C_1 H 0.5522 0.6704 0.5585 0.116 Uiso 1 1 calc R U . . .
C11A_1 C 0.52709(15) 0.70622(10) 0.58070(12) 0.085(3) Uani 1 1 d D U . . .
H11A_1 H 0.5366 0.7073 0.5724 0.128 Uiso 1 1 calc R U . . .
H11B_1 H 0.5312 0.7094 0.5923 0.128 Uiso 1 1 calc R U . . .
H11C_1 H 0.5176 0.7139 0.5773 0.128 Uiso 1 1 calc R U . . .
C17A_1 C 0.46090(11) 0.63570(10) 0.56438(11) 0.0698(19) Uani 1 1 d D U . . .
H17A_1 H 0.4490 0.6378 0.5682 0.105 Uiso 1 1 calc R U . . .
H17B_1 H 0.4636 0.6233 0.5655 0.105 Uiso 1 1 calc R U . . .
H17C_1 H 0.4622 0.6393 0.5523 0.105 Uiso 1 1 calc R U . . .
C18A_1 C 0.44942(9) 0.66197(10) 0.59483(11) 0.0660(17) Uani 1 1 d D U . . .
H18A_1 H 0.4415 0.6568 0.5864 0.099 Uiso 1 1 calc R U . . .
H18B_1 H 0.4484 0.6746 0.5944 0.099 Uiso 1 1 calc R U . . .
H18C_1 H 0.4464 0.6579 0.6065 0.099 Uiso 1 1 calc R U . . .
C23A_1 C 0.52967(9) 0.61309(9) 0.61505(8) 0.0570(15) Uani 1 1 d D U . . .
H23A_1 H 0.5339 0.6135 0.6270 0.085 Uiso 1 1 calc R U . . .
H23B_1 H 0.5395 0.6115 0.6072 0.085 Uiso 1 1 calc R U . . .
H23C_1 H 0.5216 0.6034 0.6138 0.085 Uiso 1 1 calc R U . . .
C24A_1 C 0.52395(9) 0.64389(10) 0.64166(8) 0.0575(15) Uani 1 1 d D U . . .
H24A_1 H 0.5285 0.6324 0.6445 0.086 Uiso 1 1 calc R U . . .
H24B_1 H 0.5139 0.6464 0.6491 0.086 Uiso 1 1 calc R U . . .
H24C_1 H 0.5330 0.6526 0.6436 0.086 Uiso 1 1 calc R U . . .
C1_2 C 0.52437(12) 0.80111(9) 0.63549(9) 0.085(2) Uani 1 1 d D U . . .
C2_2 C 0.51648(10) 0.78496(8) 0.63537(8) 0.0649(17) Uani 1 1 d D U . . .
H2_2 H 0.5089 0.7823 0.6260 0.078 Uiso 1 1 calc R U . . .
N3_2 N 0.51885(9) 0.77261(8) 0.64782(7) 0.0659(15) Uani 1 1 d D U . . .
C4_2 C 0.52931(13) 0.77618(13) 0.66096(10) 0.091(3) Uani 1 1 d D U . . .
H4_2 H 0.5306 0.7679 0.6700 0.110 Uiso 1 1 calc R U . . .
C5_2 C 0.53846(17) 0.79184(14) 0.66198(12) 0.115(3) Uani 1 1 d D U . . .
H5_2 H 0.5464 0.7938 0.6711 0.138 Uiso 1 1 calc R U . . .
C6_2 C 0.53576(17) 0.80435(14) 0.64953(12) 0.115(3) Uani 1 1 d D U . . .
H6_2 H 0.5415 0.8152 0.6504 0.138 Uiso 1 1 calc R U . . .
B7_2 B 0.52111(17) 0.81592(12) 0.62113(12) 0.084(2) Uani 1 1 d D U . . .
O8_2 O 0.53565(11) 0.82947(10) 0.62384(10) 0.0997(19) Uani 1 1 d D U . . .
N9_2 N 0.53520(10) 0.84103(10) 0.61063(12) 0.087(2) Uani 1 1 d D U . . .
C10_2 C 0.54954(10) 0.84988(10) 0.60795(12) 0.0770(19) Uani 1 1 d D U . . .
C11_2 C 0.54817(10) 0.86292(10) 0.59413(12) 0.0769(19) Uani 1 1 d D U . . .
N12_2 N 0.53324(10) 0.86121(11) 0.58641(12) 0.090(2) Uani 1 1 d D U . . .
O13_2 O 0.53010(10) 0.87297(10) 0.57232(10) 0.0968(18) Uani 1 1 d D U . . .
B14_2 B 0.51092(15) 0.87408(11) 0.56844(12) 0.0763(19) Uani 1 1 d D U . . .
O15_2 O 0.50422(11) 0.82317(11) 0.62400(9) 0.1031(19) Uani 1 1 d D U . . .
N16_2 N 0.50101(14) 0.83835(12) 0.61442(10) 0.099(2) Uani 1 1 d D U . . .
C17_2 C 0.48879(12) 0.84915(12) 0.61869(11) 0.085(2) Uani 1 1 d D U . . .
C18_2 C 0.48741(11) 0.86422(11) 0.60703(10) 0.0752(18) Uani 1 1 d D U . . .
N19_2 N 0.50011(12) 0.86416(10) 0.59575(10) 0.0874(19) Uani 1 1 d D U . . .
O20_2 O 0.50092(12) 0.87754(8) 0.58419(9) 0.0928(17) Uani 1 1 d D U . . .
O21_2 O 0.52217(14) 0.80854(8) 0.60390(9) 0.107(2) Uani 1 1 d D U . . .
N22_2 N 0.51665(15) 0.82037(9) 0.59052(9) 0.103(3) Uani 1 1 d D U . . .
C23_2 C 0.51124(15) 0.81388(9) 0.57582(10) 0.089(2) Uani 1 1 d D U . . .
C24_2 C 0.50763(14) 0.82763(9) 0.56292(10) 0.086(2) Uani 1 1 d D U . . .
N25_2 N 0.50945(13) 0.84312(8) 0.57030(10) 0.088(2) Uani 1 1 d D U . . .
O26_2 O 0.50548(12) 0.85762(7) 0.56020(8) 0.099(2) Uani 1 1 d D U . . .
C27_2 C 0.50950(11) 0.88998(8) 0.55501(7) 0.0702(17) Uani 1 1 d D U . . .
C28_2 C 0.50570(10) 0.88879(8) 0.53733(7) 0.0622(16) Uani 1 1 d D U . . .
H28_2 H 0.5036 0.8776 0.5327 0.075 Uiso 1 1 calc R U . . .
N29_2 N 0.50475(8) 0.90242(6) 0.52620(8) 0.0628(14) Uani 1 1 d D U . . .
C30_2 C 0.50820(12) 0.91861(8) 0.53279(10) 0.0702(18) Uani 1 1 d D U . . .
H30_2 H 0.5075 0.9283 0.5253 0.084 Uiso 1 1 calc R U . . .
C31_2 C 0.51272(13) 0.92129(9) 0.54994(10) 0.080(2) Uani 1 1 d D U . . .
H31_2 H 0.5158 0.9325 0.5541 0.096 Uiso 1 1 calc R U . . .
C32_2 C 0.51250(13) 0.90685(8) 0.56094(11) 0.079(2) Uani 1 1 d D U . . .
H32_2 H 0.5145 0.9086 0.5730 0.095 Uiso 1 1 calc R U . . .
C10A_2 C 0.56577(12) 0.84740(13) 0.61873(16) 0.093(3) Uani 1 1 d D U . . .
H10A_2 H 0.5748 0.8553 0.6146 0.139 Uiso 1 1 calc R U . . .
H10B_2 H 0.5698 0.8354 0.6177 0.139 Uiso 1 1 calc R U . . .
H10C_2 H 0.5632 0.8499 0.6309 0.139 Uiso 1 1 calc R U . . .
C11A_2 C 0.56145(13) 0.87712(12) 0.59024(13) 0.086(2) Uani 1 1 d D U . . .
H11A_2 H 0.5715 0.8757 0.5979 0.128 Uiso 1 1 calc R U . . .
H11B_2 H 0.5562 0.8885 0.5922 0.128 Uiso 1 1 calc R U . . .
H11C_2 H 0.5652 0.8762 0.5781 0.128 Uiso 1 1 calc R U . . .
C17A_2 C 0.47736(14) 0.84776(19) 0.63400(12) 0.104(3) Uani 1 1 d D U . . .
H17A_2 H 0.4692 0.8575 0.6341 0.157 Uiso 1 1 calc R U . . .
H17B_2 H 0.4844 0.8480 0.6446 0.157 Uiso 1 1 calc R U . . .
H17C_2 H 0.4709 0.8368 0.6335 0.157 Uiso 1 1 calc R U . . .
C18A_2 C 0.47331(12) 0.87810(13) 0.60706(13) 0.085(2) Uani 1 1 d D U . . .
H18A_2 H 0.4652 0.8759 0.6166 0.128 Uiso 1 1 calc R U . . .
H18B_2 H 0.4671 0.8778 0.5960 0.128 Uiso 1 1 calc R U . . .
H18C_2 H 0.4786 0.8895 0.6086 0.128 Uiso 1 1 calc R U . . .
C23A_2 C 0.50884(18) 0.79455(10) 0.57172(12) 0.100(4) Uani 1 1 d D U . . .
H23A_2 H 0.5044 0.7932 0.5599 0.150 Uiso 1 1 calc R U . . .
H23B_2 H 0.5006 0.7895 0.5799 0.150 Uiso 1 1 calc R U . . .
H23C_2 H 0.5200 0.7886 0.5727 0.150 Uiso 1 1 calc R U . . .
C24A_2 C 0.50331(19) 0.82409(11) 0.54432(10) 0.098(4) Uani 1 1 d D U . . .
H24A_2 H 0.5029 0.8115 0.5424 0.147 Uiso 1 1 calc R U . . .
H24B_2 H 0.5122 0.8293 0.5369 0.147 Uiso 1 1 calc R U . . .
H24C_2 H 0.4920 0.8291 0.5416 0.147 Uiso 1 1 calc R U . . .
C1_3 C 0.45321(9) 0.76465(11) 0.63656(11) 0.084(2) Uani 1 1 d D U . . .
C2_3 C 0.46983(8) 0.75765(9) 0.63674(9) 0.0646(17) Uani 1 1 d D U . . .
H2_3 H 0.4726 0.7495 0.6280 0.078 Uiso 1 1 calc R U . . .
N3_3 N 0.48244(8) 0.76155(8) 0.64845(8) 0.0662(15) Uani 1 1 d D U . . .
C4_3 C 0.47931(12) 0.77407(11) 0.66037(11) 0.079(2) Uani 1 1 d D U . . .
H4_3 H 0.4882 0.7776 0.6681 0.095 Uiso 1 1 calc R U . . .
C5_3 C 0.46287(12) 0.78176(13) 0.66121(13) 0.091(2) Uani 1 1 d D U . . .
H5_3 H 0.4606 0.7902 0.6698 0.109 Uiso 1 1 calc R U . . .
C6_3 C 0.44999(12) 0.77711(12) 0.64963(12) 0.090(2) Uani 1 1 d D U . . .
H6_3 H 0.4389 0.7823 0.6505 0.108 Uiso 1 1 calc R U . . .
B7_3 B 0.43883(15) 0.75882(17) 0.62279(15) 0.095(2) Uani 1 1 d D U . . .
O8_3 O 0.43863(12) 0.73933(11) 0.62212(11) 0.112(2) Uani 1 1 d D U . . .
N9_3 N 0.42560(12) 0.73246(12) 0.61191(11) 0.101(2) Uani 1 1 d D U . . .
C10_3 C 0.42255(14) 0.71590(13) 0.61388(12) 0.099(3) Uani 1 1 d D U . . .
C11_3 C 0.40818(13) 0.71106(12) 0.60197(12) 0.094(2) Uani 1 1 d D U . . .
N12_3 N 0.40173(12) 0.72440(11) 0.59397(11) 0.102(2) Uani 1 1 d D U . . .
O13_3 O 0.38814(11) 0.72039(11) 0.58219(11) 0.107(2) Uani 1 1 d D U . . .
B14_3 B 0.38492(14) 0.73532(16) 0.57007(16) 0.092(2) Uani 1 1 d D U . . .
O15_3 O 0.44364(11) 0.76523(13) 0.60566(11) 0.115(2) Uani 1 1 d D U . . .
N16_3 N 0.43324(11) 0.75859(12) 0.59231(10) 0.088(2) Uani 1 1 d D U . . .
C17_3 C 0.43892(11) 0.76065(11) 0.57723(11) 0.0771(19) Uani 1 1 d D U . . .
C18_3 C 0.42685(12) 0.75287(13) 0.56357(11) 0.087(2) Uani 1 1 d D U . . .
N19_3 N 0.41433(11) 0.74471(12) 0.57098(11) 0.093(2) Uani 1 1 d D U . . .
O20_3 O 0.40221(9) 0.73660(11) 0.56057(11) 0.1003(19) Uani 1 1 d D U . . .
O21_3 O 0.42140(11) 0.76380(15) 0.62924(13) 0.129(3) Uani 1 1 d D U . . .
N22_3 N 0.40790(12) 0.76140(15) 0.61694(13) 0.112(3) Uani 1 1 d D U . . .
C23_3 C 0.39452(12) 0.77102(13) 0.61882(12) 0.091(2) Uani 1 1 d D U . . .
C24_3 C 0.38193(11) 0.76636(12) 0.60532(12) 0.084(2) Uani 1 1 d D U . . .
N25_3 N 0.38873(10) 0.75517(11) 0.59381(12) 0.091(2) Uani 1 1 d D U . . .
O26_3 O 0.37823(9) 0.74949(11) 0.58025(12) 0.108(2) Uani 1 1 d D U . . .
C27_3 C 0.36988(11) 0.73019(11) 0.55657(9) 0.084(2) Uani 1 1 d D U . . .
C28_3 C 0.36779(9) 0.73877(11) 0.54082(9) 0.0693(18) Uani 1 1 d D U . . .
H28_3 H 0.3764 0.7470 0.5376 0.083 Uiso 1 1 calc R U . . .
N29_3 N 0.35438(7) 0.73620(8) 0.52974(8) 0.0620(14) Uani 1 1 d D U . . .
C30_3 C 0.34206(10) 0.72439(12) 0.53367(11) 0.080(2) Uani 1 1 d D U . . .
H30_3 H 0.3325 0.7227 0.5261 0.096 Uiso 1 1 calc R U . . .
C31_3 C 0.34341(12) 0.71469(14) 0.54875(12) 0.095(3) Uani 1 1 d D U . . .
H31_3 H 0.3352 0.7058 0.5511 0.114 Uiso 1 1 calc R U . . .
C32_3 C 0.35676(12) 0.71787(13) 0.56058(13) 0.094(3) Uani 1 1 d D U . . .
H32_3 H 0.3571 0.7118 0.5713 0.113 Uiso 1 1 calc R U . . .
C10A_3 C 0.43096(18) 0.70321(15) 0.62616(15) 0.113(4) Uani 1 1 d D U . . .
H10A_3 H 0.4258 0.6917 0.6245 0.169 Uiso 1 1 calc R U . . .
H10B_3 H 0.4291 0.7070 0.6381 0.169 Uiso 1 1 calc R U . . .
H10C_3 H 0.4434 0.7027 0.6238 0.169 Uiso 1 1 calc R U . . .
C11A_3 C 0.40321(17) 0.69278(12) 0.59949(16) 0.115(4) Uani 1 1 d D U . . .
H11A_3 H 0.4102 0.6854 0.6071 0.172 Uiso 1 1 calc R U . . .
H11B_3 H 0.4052 0.6895 0.5874 0.172 Uiso 1 1 calc R U . . .
H11C_3 H 0.3909 0.6913 0.6023 0.172 Uiso 1 1 calc R U . . .
C17A_3 C 0.45573(12) 0.76865(13) 0.57183(14) 0.089(3) Uani 1 1 d D U . . .
H17A_3 H 0.4567 0.7683 0.5592 0.134 Uiso 1 1 calc R U . . .
H17B_3 H 0.4653 0.7622 0.5770 0.134 Uiso 1 1 calc R U . . .
H17C_3 H 0.4561 0.7807 0.5758 0.134 Uiso 1 1 calc R U . . .
C18A_3 C 0.42913(16) 0.75356(16) 0.54429(12) 0.105(3) Uani 1 1 d D U . . .
H18A_3 H 0.4395 0.7604 0.5415 0.157 Uiso 1 1 calc R U . . .
H18B_3 H 0.4189 0.7590 0.5390 0.157 Uiso 1 1 calc R U . . .
H18C_3 H 0.4305 0.7418 0.5398 0.157 Uiso 1 1 calc R U . . .
C23A_3 C 0.39219(18) 0.78455(17) 0.63282(15) 0.110(4) Uani 1 1 d D U . . .
H23A_3 H 0.3809 0.7901 0.6315 0.164 Uiso 1 1 calc R U . . .
H23B_3 H 0.4014 0.7933 0.6318 0.164 Uiso 1 1 calc R U . . .
H23C_3 H 0.3928 0.7790 0.6442 0.164 Uiso 1 1 calc R U . . .
C24A_3 C 0.36373(12) 0.77315(17) 0.60471(19) 0.106(3) Uani 1 1 d D U . . .
H24A_3 H 0.3618 0.7809 0.6146 0.159 Uiso 1 1 calc R U . . .
H24B_3 H 0.3556 0.7634 0.6053 0.159 Uiso 1 1 calc R U . . .
H24C_3 H 0.3620 0.7796 0.5939 0.159 Uiso 1 1 calc R U . . .
C1_4 C 0.38335(11) 0.76859(13) 0.69785(12) 0.100(2) Uani 1 1 d D U . . .
C2_4 C 0.38461(11) 0.76025(13) 0.71373(12) 0.095(3) Uani 1 1 d D U . . .
H2_4 H 0.3759 0.7519 0.7163 0.113 Uiso 1 1 calc R U . . .
N3_4 N 0.39695(9) 0.76279(11) 0.72593(11) 0.093(2) Uani 1 1 d D U . . .
C4_4 C 0.40880(10) 0.77506(13) 0.72304(15) 0.091(2) Uani 1 1 d D U . . .
H4_4 H 0.4173 0.7774 0.7316 0.109 Uiso 1 1 calc R U . . .
C5_4 C 0.40897(10) 0.78462(13) 0.70758(13) 0.093(3) Uani 1 1 d D U . . .
H5_4 H 0.4175 0.7932 0.7055 0.111 Uiso 1 1 calc R U . . .
C6_4 C 0.39618(11) 0.78104(14) 0.69551(14) 0.100(3) Uani 1 1 d D U . . .
H6_4 H 0.3962 0.7875 0.6850 0.120 Uiso 1 1 calc R U . . .
B7_4 B 0.36919(17) 0.7640(2) 0.68330(19) 0.122(3) Uani 1 1 d D U . . .
O8_4 O 0.37664(13) 0.75026(18) 0.67254(16) 0.148(3) Uani 1 1 d D U . . .
N9_4 N 0.36671(13) 0.74475(18) 0.65860(17) 0.133(3) Uani 1 1 d D U . . .
C10_4 C 0.37312(13) 0.73409(17) 0.64729(16) 0.118(3) Uani 1 1 d D U . . .
C11_4 C 0.36005(14) 0.72938(17) 0.63407(15) 0.118(3) Uani 1 1 d D U . . .
N12_4 N 0.34640(12) 0.73893(17) 0.63693(13) 0.117(3) Uani 1 1 d D U . . .
O13_4 O 0.33392(12) 0.73578(18) 0.62452(14) 0.139(3) Uani 1 1 d D U . . .
B14_4 B 0.31583(18) 0.7413(2) 0.62912(18) 0.120(3) Uani 1 1 d D U . . .
O15_4 O 0.36533(13) 0.77912(15) 0.67267(13) 0.131(3) Uani 1 1 d D U . . .
N16_4 N 0.35189(15) 0.77573(15) 0.66086(15) 0.121(3) Uani 1 1 d D U . . .
C17_4 C 0.34479(15) 0.78890(15) 0.65289(15) 0.116(3) Uani 1 1 d D U . . .
C18_4 C 0.33141(16) 0.78365(17) 0.63989(15) 0.118(3) Uani 1 1 d D U . . .
N19_4 N 0.32862(16) 0.76726(17) 0.64079(17) 0.135(3) Uani 1 1 d D U . . .
O20_4 O 0.31561(15) 0.76017(16) 0.63034(16) 0.145(3) Uani 1 1 d D U . . .
O21_4 O 0.35315(12) 0.75815(19) 0.69183(12) 0.154(3) Uani 1 1 d D U . . .
N22_4 N 0.34067(14) 0.7515(2) 0.68098(13) 0.151(4) Uani 1 1 d D U . . .
C23_4 C 0.32728(15) 0.7439(2) 0.68789(13) 0.143(4) Uani 1 1 d D U . . .
C24_4 C 0.31451(15) 0.7378(2) 0.67501(13) 0.138(4) Uani 1 1 d D U . . .
N25_4 N 0.32084(16) 0.7406(2) 0.65970(12) 0.136(3) Uani 1 1 d D U . . .
O26_4 O 0.31038(12) 0.73491(16) 0.64632(11) 0.132(3) Uani 1 1 d D U . . .
C27_4 C 0.30211(11) 0.73484(15) 0.61516(13) 0.113(3) Uani 1 1 d D U . . .
C28_4 C 0.28588(10) 0.74260(15) 0.61431(12) 0.100(3) Uani 1 1 d D U . . .
H28_4 H 0.2835 0.7517 0.6222 0.120 Uiso 1 1 calc R U . . .
N29_4 N 0.27332(10) 0.73804(13) 0.60309(10) 0.098(2) Uani 1 1 d D U . . .
C30_4 C 0.27686(14) 0.72518(16) 0.59196(13) 0.106(3) Uani 1 1 d D U . . .
H30_4 H 0.2682 0.7220 0.5839 0.128 Uiso 1 1 calc R U . . .
C31_4 C 0.29212(14) 0.71653(17) 0.59162(14) 0.116(3) Uani 1 1 d D U . . .
H31_4 H 0.2940 0.7074 0.5836 0.139 Uiso 1 1 calc R U . . .
C32_4 C 0.30492(14) 0.72131(17) 0.60340(14) 0.116(3) Uani 1 1 d D U . . .
H32_4 H 0.3157 0.7153 0.6035 0.139 Uiso 1 1 calc R U . . .
C10A_4 C 0.39106(14) 0.7270(2) 0.6484(2) 0.124(4) Uani 1 1 d D U . . .
H10A_4 H 0.3931 0.7191 0.6387 0.186 Uiso 1 1 calc R U . . .
H10B_4 H 0.3925 0.7208 0.6594 0.186 Uiso 1 1 calc R U . . .
H10C_4 H 0.3994 0.7366 0.6479 0.186 Uiso 1 1 calc R U . . .
C11A_4 C 0.36392(19) 0.7170(2) 0.62011(16) 0.125(4) Uani 1 1 d D U . . .
H11A_4 H 0.3755 0.7121 0.6219 0.187 Uiso 1 1 calc R U . . .
H11B_4 H 0.3635 0.7230 0.6089 0.187 Uiso 1 1 calc R U . . .
H11C_4 H 0.3553 0.7077 0.6202 0.187 Uiso 1 1 calc R U . . .
C17A_4 C 0.3501(2) 0.80699(16) 0.65676(18) 0.128(4) Uani 1 1 d D U . . .
H17A_4 H 0.3430 0.8150 0.6500 0.192 Uiso 1 1 calc R U . . .
H17B_4 H 0.3623 0.8085 0.6537 0.192 Uiso 1 1 calc R U . . .
H17C_4 H 0.3485 0.8093 0.6691 0.192 Uiso 1 1 calc R U . . .
C18A_4 C 0.32207(18) 0.79538(19) 0.62736(16) 0.119(4) Uani 1 1 d D U . . .
H18A_4 H 0.3259 0.8074 0.6291 0.179 Uiso 1 1 calc R U . . .
H18B_4 H 0.3096 0.7946 0.6294 0.179 Uiso 1 1 calc R U . . .
H18C_4 H 0.3247 0.7918 0.6155 0.179 Uiso 1 1 calc R U . . .
C23A_4 C 0.3244(2) 0.7413(3) 0.70707(14) 0.159(7) Uani 1 1 d D U . . .
H23A_4 H 0.3136 0.7350 0.7089 0.239 Uiso 1 1 calc R U . . .
H23B_4 H 0.3238 0.7526 0.7128 0.239 Uiso 1 1 calc R U . . .
H23C_4 H 0.3341 0.7346 0.7119 0.239 Uiso 1 1 calc R U . . .
C24A_4 C 0.29707(17) 0.7298(3) 0.67904(16) 0.152(6) Uani 1 1 d D U . . .
H24A_4 H 0.2954 0.7294 0.6916 0.228 Uiso 1 1 calc R U . . .
H24B_4 H 0.2966 0.7181 0.6743 0.228 Uiso 1 1 calc R U . . .
H24C_4 H 0.2879 0.7369 0.6738 0.228 Uiso 1 1 calc R U . . .
B1_11 B 0.50137(15) 0.75387(12) 0.59704(11) 0.0748(19) Uani 1 1 d D U . . .
F2_11 F 0.51795(9) 0.75978(10) 0.60262(8) 0.1049(18) Uani 1 1 d D U . . .
F3_11 F 0.49029(8) 0.76784(7) 0.60213(7) 0.0872(14) Uani 1 1 d D U . . .
F4_11 F 0.49705(13) 0.73940(8) 0.60556(7) 0.116(2) Uani 1 1 d D U . . .
F5_11 F 0.50106(10) 0.75181(6) 0.57908(6) 0.0900(15) Uani 1 1 d D U . . .
B1_12 B 0.42664(14) 0.57336(14) 0.57336(14) 0.100(4) Uani 1 3 d DS TU P . .
F2_12 F 0.43697(12) 0.58656(12) 0.58081(13) 0.141(3) Uani 1 1 d D U . . .
F3_12 F 0.43677(8) 0.56323(8) 0.56323(8) 0.098(3) Uani 1 3 d DS TU P . .
B1_13a B 0.4275(5) 0.6787(5) 0.6751(5) 0.184(13) Uiso 0.5 1 d D U P A 1
F2_13a F 0.4388(3) 0.6868(3) 0.6844(3) 0.176(8) Uiso 0.5 1 d D U P A 1
F3_13a F 0.4201(3) 0.6679(4) 0.6862(3) 0.182(9) Uiso 0.5 1 d D U P A 1
F4_13a F 0.4167(5) 0.6914(5) 0.6692(5) 0.261(15) Uiso 0.5 1 d D U P A 1
F5_13a F 0.4360(4) 0.6693(4) 0.6635(4) 0.225(12) Uiso 0.5 1 d D U P A 1
O1_21b O 0.4440(2) 0.7284(2) 0.6917(2) 0.116(5) Uiso 0.5 1 d D U P B 2
C2_21b C 0.4581(3) 0.7299(3) 0.7016(3) 0.100(5) Uiso 0.5 1 d D U P B 2
H2A_21b H 0.4564 0.7393 0.7101 0.120 Uiso 0.5 1 calc R U P B 2
H2B_21b H 0.4682 0.7328 0.6943 0.120 Uiso 0.5 1 calc R U P B 2
C3_21b C 0.4615(3) 0.7135(3) 0.7109(3) 0.104(6) Uiso 0.5 1 d D U P B 2
H3A_21b H 0.4715 0.7150 0.7186 0.155 Uiso 0.5 1 calc R U P B 2
H3B_21b H 0.4641 0.7043 0.7025 0.155 Uiso 0.5 1 calc R U P B 2
H3C_21b H 0.4514 0.7103 0.7177 0.155 Uiso 0.5 1 calc R U P B 2
C4_21b C 0.4393(4) 0.7451(3) 0.6844(4) 0.116(7) Uiso 0.5 1 d D U P B 2
H4A_21b H 0.4369 0.7536 0.6938 0.139 Uiso 0.5 1 calc R U P B 2
H4B_21b H 0.4488 0.7497 0.6771 0.139 Uiso 0.5 1 calc R U P B 2
C5_21b C 0.4251(4) 0.7424(5) 0.6749(5) 0.148(11) Uiso 0.5 1 d D U P B 2
H5A_21b H 0.4222 0.7530 0.6685 0.221 Uiso 0.5 1 calc R U P B 2
H5B_21b H 0.4154 0.7392 0.6824 0.221 Uiso 0.5 1 calc R U P B 2
H5C_21b H 0.4273 0.7329 0.6667 0.221 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3_1 2.071(5) 9_656 ?
Pd1 N3_1 2.071(5) 21_556 ?
Pd1 N3_1 2.071(5) 5_655 ?
Pd1 N3_1 2.071(5) . ?
Fe1 N9_1 1.928(6) . ?
Fe1 N16_1 1.940(6) . ?
Fe1 N19_1 1.943(6) . ?
Fe1 N22_1 1.947(5) . ?
Fe1 N12_1 1.952(6) . ?
Fe1 N25_1 1.954(6) . ?
Pd2 N3_2 2.065(6) . ?
Pd2 N3_3 2.070(6) . ?
Pd2 N29_3 2.078(6) 21_556 ?
Pd2 N29_1 2.083(5) . ?
Fe2 N19_2 1.915(8) . ?
Fe2 N22_2 1.928(7) . ?
Fe2 N12_2 1.944(8) . ?
Fe2 N25_2 1.948(7) . ?
Fe2 N9_2 1.963(8) . ?
Fe2 N16_2 1.974(9) . ?
Pd3 N29_2 2.057(6) 9_656 ?
Pd3 N29_2 2.057(6) 21_556 ?
Pd3 N29_2 2.057(6) 5_655 ?
Pd3 N29_2 2.058(6) . ?
Fe3 N25_3 1.909(8) . ?
Fe3 N16_3 1.910(8) . ?
Fe3 N12_3 1.916(9) . ?
Fe3 N9_3 1.937(8) . ?
Fe3 N22_3 1.947(9) . ?
Fe3 N19_3 1.999(9) . ?
Pd4 N29_4 2.023(9) 11_665 ?
Pd4 N29_4 2.023(9) 32_656 ?
Pd4 N3_4 2.103(8) 47_566 ?
Pd4 N3_4 2.103(8) . ?
Fe4 N12_4 1.856(11) . ?
Fe4 N22_4 1.908(10) . ?
Fe4 N25_4 1.939(11) . ?
Fe4 N16_4 1.954(12) . ?
Fe4 N9_4 1.960(10) . ?
Fe4 N19_4 1.975(12) . ?
C1_1 C2_1 1.390(5) . ?
C1_1 C6_1 1.394(7) . ?
C1_1 B7_1 1.612(7) . ?
C2_1 N3_1 1.344(7) . ?
C2_1 H2_1 0.9500 . ?
N3_1 C4_1 1.342(7) . ?
C4_1 C5_1 1.409(9) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.382(8) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
B7_1 O21_1 1.487(8) . ?
B7_1 O15_1 1.525(8) . ?
B7_1 O8_1 1.568(8) . ?
O8_1 N9_1 1.416(7) . ?
N9_1 C10_1 1.299(8) . ?
C10_1 C10A_1 1.491(9) . ?
C10_1 C11_1 1.502(9) . ?
C11_1 N12_1 1.297(8) . ?
C11_1 C11A_1 1.527(9) . ?
N12_1 O13_1 1.379(7) . ?
O13_1 B14_1 1.556(8) . ?
B14_1 O20_1 1.497(10) . ?
B14_1 O26_1 1.497(9) . ?
B14_1 C27_1 1.637(7) . ?
O15_1 N16_1 1.402(7) . ?
N16_1 C17_1 1.313(8) . ?
C17_1 C17A_1 1.497(9) . ?
C17_1 C18_1 1.501(9) . ?
C18_1 N19_1 1.306(8) . ?
C18_1 C18A_1 1.499(9) . ?
N19_1 O20_1 1.411(7) . ?
O21_1 N22_1 1.412(7) . ?
N22_1 C23_1 1.313(8) . ?
C23_1 C24_1 1.477(8) . ?
C23_1 C23A_1 1.510(8) . ?
C24_1 N25_1 1.313(8) . ?
C24_1 C24A_1 1.493(8) . ?
N25_1 O26_1 1.387(7) . ?
C27_1 C32_1 1.391(8) . ?
C27_1 C28_1 1.396(5) . ?
C28_1 N29_1 1.358(7) . ?
C28_1 H28_1 0.9500 . ?
N29_1 C30_1 1.335(8) . ?
C30_1 C31_1 1.413(10) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.404(8) . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
C10A_1 H10A_1 0.9800 . ?
C10A_1 H10B_1 0.9800 . ?
C10A_1 H10C_1 0.9800 . ?
C11A_1 H11A_1 0.9800 . ?
C11A_1 H11B_1 0.9800 . ?
C11A_1 H11C_1 0.9800 . ?
C17A_1 H17A_1 0.9800 . ?
C17A_1 H17B_1 0.9800 . ?
C17A_1 H17C_1 0.9800 . ?
C18A_1 H18A_1 0.9800 . ?
C18A_1 H18B_1 0.9800 . ?
C18A_1 H18C_1 0.9800 . ?
C23A_1 H23A_1 0.9800 . ?
C23A_1 H23B_1 0.9800 . ?
C23A_1 H23C_1 0.9800 . ?
C24A_1 H24A_1 0.9800 . ?
C24A_1 H24B_1 0.9800 . ?
C24A_1 H24C_1 0.9800 . ?
C1_2 C2_2 1.387(5) . ?
C1_2 C6_2 1.417(9) . ?
C1_2 B7_2 1.613(9) . ?
C2_2 N3_2 1.366(8) . ?
C2_2 H2_2 0.9500 . ?
N3_2 C4_2 1.325(9) . ?
C4_2 C5_2 1.403(11) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.378(10) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
B7_2 O15_2 1.436(15) . ?
B7_2 O21_2 1.449(12) . ?
B7_2 O8_2 1.548(13) . ?
O8_2 N9_2 1.355(10) . ?
N9_2 C10_2 1.317(10) . ?
C10_2 C11_2 1.470(11) . ?
C10_2 C10A_2 1.516(10) . ?
C11_2 N12_2 1.304(10) . ?
C11_2 C11A_2 1.530(10) . ?
N12_2 O13_2 1.437(10) . ?
O13_2 B14_2 1.512(13) . ?
B14_2 O20_2 1.464(12) . ?
B14_2 O26_2 1.481(11) . ?
B14_2 C27_2 1.610(9) . ?
O15_2 N16_2 1.408(11) . ?
N16_2 C17_2 1.301(11) . ?
C17_2 C18_2 1.474(11) . ?
C17_2 C17A_2 1.479(10) . ?
C18_2 N19_2 1.311(10) . ?
C18_2 C18A_2 1.527(10) . ?
N19_2 O20_2 1.366(10) . ?
O21_2 N22_2 1.443(10) . ?
N22_2 C23_2 1.309(9) . ?
C23_2 C24_2 1.481(10) . ?
C23_2 C23A_2 1.536(9) . ?
C24_2 N25_2 1.332(9) . ?
C24_2 C24A_2 1.499(9) . ?
N25_2 O26_2 1.398(9) . ?
C27_2 C32_2 1.399(8) . ?
C27_2 C28_2 1.399(5) . ?
C28_2 N29_2 1.360(7) . ?
C28_2 H28_2 0.9500 . ?
N29_2 C30_2 1.375(8) . ?
C30_2 C31_2 1.384(11) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.401(9) . ?
C31_2 H31_2 0.9500 . ?
C32_2 H32_2 0.9500 . ?
C10A_2 H10A_2 0.9800 . ?
C10A_2 H10B_2 0.9800 . ?
C10A_2 H10C_2 0.9800 . ?
C11A_2 H11A_2 0.9800 . ?
C11A_2 H11B_2 0.9800 . ?
C11A_2 H11C_2 0.9800 . ?
C17A_2 H17A_2 0.9800 . ?
C17A_2 H17B_2 0.9800 . ?
C17A_2 H17C_2 0.9800 . ?
C18A_2 H18A_2 0.9800 . ?
C18A_2 H18B_2 0.9800 . ?
C18A_2 H18C_2 0.9800 . ?
C23A_2 H23A_2 0.9800 . ?
C23A_2 H23B_2 0.9800 . ?
C23A_2 H23C_2 0.9800 . ?
C24A_2 H24A_2 0.9800 . ?
C24A_2 H24B_2 0.9800 . ?
C24A_2 H24C_2 0.9800 . ?
C1_3 C2_3 1.392(5) . ?
C1_3 C6_3 1.415(9) . ?
C1_3 B7_3 1.601(9) . ?
C2_3 N3_3 1.362(8) . ?
C2_3 H2_3 0.9500 . ?
N3_3 C4_3 1.356(9) . ?
C4_3 C5_3 1.402(11) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.384(9) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
B7_3 O15_3 1.460(16) . ?
B7_3 O21_3 1.485(15) . ?
B7_3 O8_3 1.505(15) . ?
O8_3 N9_3 1.383(10) . ?
N9_3 C10_3 1.309(11) . ?
C10_3 C11_3 1.488(10) . ?
C10_3 C10A_3 1.509(10) . ?
C11_3 N12_3 1.300(10) . ?
C11_3 C11A_3 1.474(11) . ?
N12_3 O13_3 1.422(9) . ?
O13_3 B14_3 1.505(15) . ?
B14_3 O26_3 1.442(15) . ?
B14_3 O20_3 1.526(15) . ?
B14_3 C27_3 1.610(9) . ?
O15_3 N16_3 1.403(9) . ?
N16_3 C17_3 1.254(10) . ?
C17_3 C17A_3 1.496(10) . ?
C17_3 C18_3 1.530(10) . ?
C18_3 N19_3 1.287(10) . ?
C18_3 C18A_3 1.500(11) . ?
N19_3 O20_3 1.383(10) . ?
O21_3 N22_3 1.422(11) . ?
N22_3 C23_3 1.280(10) . ?
C23_3 C24_3 1.470(11) . ?
C23_3 C23A_3 1.513(11) . ?
C24_3 N25_3 1.345(11) . ?
C24_3 C24A_3 1.500(10) . ?
N25_3 O26_3 1.394(10) . ?
C27_3 C28_3 1.394(5) . ?
C27_3 C32_3 1.423(9) . ?
C28_3 N29_3 1.357(8) . ?
C28_3 H28_3 0.9500 . ?
N29_3 C30_3 1.351(9) . ?
N29_3 Pd2 2.078(6) 5_655 ?
C30_3 C31_3 1.388(11) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.398(9) . ?
C31_3 H31_3 0.9500 . ?
C32_3 H32_3 0.9500 . ?
C10A_3 H10A_3 0.9800 . ?
C10A_3 H10B_3 0.9800 . ?
C10A_3 H10C_3 0.9800 . ?
C11A_3 H11A_3 0.9800 . ?
C11A_3 H11B_3 0.9800 . ?
C11A_3 H11C_3 0.9800 . ?
C17A_3 H17A_3 0.9800 . ?
C17A_3 H17B_3 0.9800 . ?
C17A_3 H17C_3 0.9800 . ?
C18A_3 H18A_3 0.9800 . ?
C18A_3 H18B_3 0.9800 . ?
C18A_3 H18C_3 0.9800 . ?
C23A_3 H23A_3 0.9800 . ?
C23A_3 H23B_3 0.9800 . ?
C23A_3 H23C_3 0.9800 . ?
C24A_3 H24A_3 0.9800 . ?
C24A_3 H24B_3 0.9800 . ?
C24A_3 H24C_3 0.9800 . ?
C1_4 C2_4 1.388(5) . ?
C1_4 C6_4 1.391(9) . ?
C1_4 B7_4 1.606(10) . ?
C2_4 N3_4 1.354(9) . ?
C2_4 H2_4 0.9500 . ?
N3_4 C4_4 1.335(9) . ?
C4_4 C5_4 1.403(12) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.385(10) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
B7_4 O15_4 1.455(18) . ?
B7_4 O8_4 1.47(2) . ?
B7_4 O21_4 1.474(17) . ?
O8_4 N9_4 1.388(14) . ?
N9_4 C10_4 1.297(12) . ?
C10_4 C11_4 1.480(13) . ?
C10_4 C10A_4 1.490(11) . ?
C11_4 N12_4 1.305(12) . ?
C11_4 C11A_4 1.471(12) . ?
N12_4 O13_4 1.380(13) . ?
O13_4 B14_4 1.502(18) . ?
B14_4 O20_4 1.461(19) . ?
B14_4 O26_4 1.477(18) . ?
B14_4 C27_4 1.590(10) . ?
O15_4 N16_4 1.406(13) . ?
N16_4 C17_4 1.308(12) . ?
C17_4 C17A_4 1.486(12) . ?
C17_4 C18_4 1.496(13) . ?
C18_4 N19_4 1.285(13) . ?
C18_4 C18A_4 1.508(12) . ?
N19_4 O20_4 1.400(14) . ?
O21_4 N22_4 1.376(13) . ?
N22_4 C23_4 1.303(11) . ?
C23_4 C24_4 1.475(12) . ?
C23_4 C23A_4 1.510(11) . ?
C24_4 N25_4 1.296(11) . ?
C24_4 C24A_4 1.514(12) . ?
N25_4 O26_4 1.382(13) . ?
C27_4 C28_4 1.390(5) . ?
C27_4 C32_4 1.401(10) . ?
C28_4 N29_4 1.346(9) . ?
C28_4 H28_4 0.9500 . ?
N29_4 C30_4 1.341(11) . ?
N29_4 Pd4 2.023(9) 91_466 ?
C30_4 C31_4 1.354(13) . ?
C30_4 H30_4 0.9500 . ?
C31_4 C32_4 1.392(11) . ?
C31_4 H31_4 0.9500 . ?
C32_4 H32_4 0.9500 . ?
C10A_4 H10A_4 0.9800 . ?
C10A_4 H10B_4 0.9800 . ?
C10A_4 H10C_4 0.9800 . ?
C11A_4 H11A_4 0.9800 . ?
C11A_4 H11B_4 0.9800 . ?
C11A_4 H11C_4 0.9800 . ?
C17A_4 H17A_4 0.9800 . ?
C17A_4 H17B_4 0.9800 . ?
C17A_4 H17C_4 0.9800 . ?
C18A_4 H18A_4 0.9800 . ?
C18A_4 H18B_4 0.9800 . ?
C18A_4 H18C_4 0.9800 . ?
C23A_4 H23A_4 0.9800 . ?
C23A_4 H23B_4 0.9800 . ?
C23A_4 H23C_4 0.9800 . ?
C24A_4 H24A_4 0.9800 . ?
C24A_4 H24B_4 0.9800 . ?
C24A_4 H24C_4 0.9800 . ?
B1_11 F4_11 1.338(12) . ?
B1_11 F5_11 1.396(10) . ?
B1_11 F2_11 1.425(13) . ?
B1_11 F3_11 1.431(11) . ?
B1_12 F3_12 1.35(2) . ?
B1_12 F2_12 1.416(10) . ?
B1_12 F2_12 1.416(10) 15_656 ?
B1_12 F2_12 1.416(10) 11_665 ?
B1_13a F2_13a 1.29(3) . ?
B1_13a F3_13a 1.32(3) . ?
B1_13a F5_13a 1.33(3) . ?
B1_13a F4_13a 1.36(3) . ?
O1_21b C2_21b 1.34(3) . ?
O1_21b C4_21b 1.45(3) . ?
C2_21b C3_21b 1.47(3) . ?
C2_21b H2A_21b 0.9900 . ?
C2_21b H2B_21b 0.9900 . ?
C3_21b H3A_21b 0.9800 . ?
C3_21b H3B_21b 0.9800 . ?
C3_21b H3C_21b 0.9800 . ?
C4_21b C5_21b 1.34(4) . ?
C4_21b H4A_21b 0.9900 . ?
C4_21b H4B_21b 0.9900 . ?
C5_21b H5A_21b 0.9800 . ?
C5_21b H5B_21b 0.9800 . ?
C5_21b H5C_21b 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
N3_1 Pd1 N3_1 89.989(4) 9_656 21_556 ?
N3_1 Pd1 N3_1 89.989(5) 9_656 5_655 ?
N3_1 Pd1 N3_1 178.4(3) 21_556 5_655 ?
N3_1 Pd1 N3_1 178.4(3) 9_656 . ?
N3_1 Pd1 N3_1 89.991(5) 21_556 . ?
N3_1 Pd1 N3_1 89.987(4) 5_655 . ?
N9_1 Fe1 N16_1 86.8(2) . . ?
N9_1 Fe1 N19_1 149.7(3) . . ?
N16_1 Fe1 N19_1 77.5(2) . . ?
N9_1 Fe1 N22_1 86.9(2) . . ?
N16_1 Fe1 N22_1 86.9(2) . . ?
N19_1 Fe1 N22_1 117.4(2) . . ?
N9_1 Fe1 N12_1 77.8(2) . . ?
N16_1 Fe1 N12_1 117.8(2) . . ?
N19_1 Fe1 N12_1 86.8(2) . . ?
N22_1 Fe1 N12_1 149.7(2) . . ?
N9_1 Fe1 N25_1 116.9(3) . . ?
N16_1 Fe1 N25_1 150.5(2) . . ?
N19_1 Fe1 N25_1 87.5(2) . . ?
N22_1 Fe1 N25_1 77.6(2) . . ?
N12_1 Fe1 N25_1 86.0(2) . . ?
N3_2 Pd2 N3_3 90.5(3) . . ?
N3_2 Pd2 N29_3 90.3(3) . 21_556 ?
N3_3 Pd2 N29_3 178.8(3) . 21_556 ?
N3_2 Pd2 N29_1 178.4(2) . . ?
N3_3 Pd2 N29_1 89.2(2) . . ?
N29_3 Pd2 N29_1 90.0(2) 21_556 . ?
N19_2 Fe2 N22_2 142.2(5) . . ?
N19_2 Fe2 N12_2 87.4(4) . . ?
N22_2 Fe2 N12_2 123.9(4) . . ?
N19_2 Fe2 N25_2 86.6(3) . . ?
N22_2 Fe2 N25_2 77.0(3) . . ?
N12_2 Fe2 N25_2 84.6(4) . . ?
N19_2 Fe2 N9_2 125.1(4) . . ?
N22_2 Fe2 N9_2 85.7(4) . . ?
N12_2 Fe2 N9_2 77.2(3) . . ?
N25_2 Fe2 N9_2 141.9(4) . . ?
N19_2 Fe2 N16_2 78.4(3) . . ?
N22_2 Fe2 N16_2 83.8(4) . . ?
N12_2 Fe2 N16_2 145.1(4) . . ?
N25_2 Fe2 N16_2 125.4(4) . . ?
N9_2 Fe2 N16_2 85.1(4) . . ?
N29_2 Pd3 N29_2 89.870(15) 9_656 21_556 ?
N29_2 Pd3 N29_2 89.870(15) 9_656 5_655 ?
N29_2 Pd3 N29_2 174.5(3) 21_556 5_655 ?
N29_2 Pd3 N29_2 174.5(3) 9_656 . ?
N29_2 Pd3 N29_2 89.871(14) 21_556 . ?
N29_2 Pd3 N29_2 89.870(14) 5_655 . ?
N25_3 Fe3 N16_3 129.0(4) . . ?
N25_3 Fe3 N12_3 84.8(3) . . ?
N16_3 Fe3 N12_3 139.6(4) . . ?
N25_3 Fe3 N9_3 140.8(4) . . ?
N16_3 Fe3 N9_3 84.6(4) . . ?
N12_3 Fe3 N9_3 76.6(3) . . ?
N25_3 Fe3 N22_3 75.7(3) . . ?
N16_3 Fe3 N22_3 90.3(4) . . ?
N12_3 Fe3 N22_3 123.0(5) . . ?
N9_3 Fe3 N22_3 85.9(4) . . ?
N25_3 Fe3 N19_3 90.2(4) . . ?
N16_3 Fe3 N19_3 77.5(3) . . ?
N12_3 Fe3 N19_3 81.6(4) . . ?
N9_3 Fe3 N19_3 120.1(4) . . ?
N22_3 Fe3 N19_3 149.4(5) . . ?
N29_4 Pd4 N29_4 179.5(5) 11_665 32_656 ?
N29_4 Pd4 N3_4 89.2(4) 11_665 47_566 ?
N29_4 Pd4 N3_4 90.8(4) 32_656 47_566 ?
N29_4 Pd4 N3_4 90.8(4) 11_665 . ?
N29_4 Pd4 N3_4 89.2(4) 32_656 . ?
N3_4 Pd4 N3_4 179.7(4) 47_566 . ?
N12_4 Fe4 N22_4 142.4(7) . . ?
N12_4 Fe4 N25_4 88.3(5) . . ?
N22_4 Fe4 N25_4 77.1(4) . . ?
N12_4 Fe4 N16_4 127.3(6) . . ?
N22_4 Fe4 N16_4 83.9(6) . . ?
N25_4 Fe4 N16_4 136.9(6) . . ?
N12_4 Fe4 N9_4 75.4(4) . . ?
N22_4 Fe4 N9_4 88.5(6) . . ?
N25_4 Fe4 N9_4 131.5(6) . . ?
N16_4 Fe4 N9_4 85.5(5) . . ?
N12_4 Fe4 N19_4 85.4(5) . . ?
N22_4 Fe4 N19_4 126.0(7) . . ?
N25_4 Fe4 N19_4 83.0(5) . . ?
N16_4 Fe4 N19_4 77.5(4) . . ?
N9_4 Fe4 N19_4 138.6(6) . . ?
C2_1 C1_1 C6_1 113.4(5) . . ?
C2_1 C1_1 B7_1 122.8(5) . . ?
C6_1 C1_1 B7_1 123.7(5) . . ?
N3_1 C2_1 C1_1 126.8(5) . . ?
N3_1 C2_1 H2_1 116.6 . . ?
C1_1 C2_1 H2_1 116.6 . . ?
C4_1 N3_1 C2_1 117.2(5) . . ?
C4_1 N3_1 Pd1 122.0(4) . . ?
C2_1 N3_1 Pd1 120.8(4) . . ?
N3_1 C4_1 C5_1 122.1(6) . . ?
N3_1 C4_1 H4_1 118.9 . . ?
C5_1 C4_1 H4_1 118.9 . . ?
C6_1 C5_1 C4_1 117.3(6) . . ?
C6_1 C5_1 H5_1 121.4 . . ?
C4_1 C5_1 H5_1 121.4 . . ?
C5_1 C6_1 C1_1 123.1(6) . . ?
C5_1 C6_1 H6_1 118.4 . . ?
C1_1 C6_1 H6_1 118.4 . . ?
O21_1 B7_1 O15_1 111.4(5) . . ?
O21_1 B7_1 O8_1 110.4(5) . . ?
O15_1 B7_1 O8_1 109.8(5) . . ?
O21_1 B7_1 C1_1 109.1(5) . . ?
O15_1 B7_1 C1_1 107.6(5) . . ?
O8_1 B7_1 C1_1 108.5(5) . . ?
N9_1 O8_1 B7_1 110.8(4) . . ?
C10_1 N9_1 O8_1 115.6(5) . . ?
C10_1 N9_1 Fe1 120.9(5) . . ?
O8_1 N9_1 Fe1 123.1(4) . . ?
N9_1 C10_1 C10A_1 125.2(6) . . ?
N9_1 C10_1 C11_1 110.0(6) . . ?
C10A_1 C10_1 C11_1 124.8(6) . . ?
N12_1 C11_1 C10_1 112.0(6) . . ?
N12_1 C11_1 C11A_1 125.4(7) . . ?
C10_1 C11_1 C11A_1 122.6(6) . . ?
C11_1 N12_1 O13_1 117.0(6) . . ?
C11_1 N12_1 Fe1 118.7(5) . . ?
O13_1 N12_1 Fe1 123.1(4) . . ?
N12_1 O13_1 B14_1 110.7(4) . . ?
O20_1 B14_1 O26_1 113.9(5) . . ?
O20_1 B14_1 O13_1 108.9(5) . . ?
O26_1 B14_1 O13_1 110.1(6) . . ?
O20_1 B14_1 C27_1 107.2(5) . . ?
O26_1 B14_1 C27_1 108.9(5) . . ?
O13_1 B14_1 C27_1 107.7(5) . . ?
N16_1 O15_1 B7_1 111.3(4) . . ?
C17_1 N16_1 O15_1 114.5(5) . . ?
C17_1 N16_1 Fe1 120.0(5) . . ?
O15_1 N16_1 Fe1 123.6(4) . . ?
N16_1 C17_1 C17A_1 125.2(6) . . ?
N16_1 C17_1 C18_1 110.8(5) . . ?
C17A_1 C17_1 C18_1 124.0(6) . . ?
N19_1 C18_1 C18A_1 123.7(6) . . ?
N19_1 C18_1 C17_1 110.5(6) . . ?
C18A_1 C18_1 C17_1 125.7(6) . . ?
C18_1 N19_1 O20_1 116.3(6) . . ?
C18_1 N19_1 Fe1 120.5(5) . . ?
O20_1 N19_1 Fe1 122.5(4) . . ?
N19_1 O20_1 B14_1 111.7(5) . . ?
N22_1 O21_1 B7_1 112.2(4) . . ?
C23_1 N22_1 O21_1 116.8(5) . . ?
C23_1 N22_1 Fe1 119.4(4) . . ?
O21_1 N22_1 Fe1 122.5(4) . . ?
N22_1 C23_1 C24_1 111.5(5) . . ?
N22_1 C23_1 C23A_1 124.8(6) . . ?
C24_1 C23_1 C23A_1 123.6(5) . . ?
N25_1 C24_1 C23_1 111.4(5) . . ?
N25_1 C24_1 C24A_1 123.5(6) . . ?
C23_1 C24_1 C24A_1 125.0(5) . . ?
C24_1 N25_1 O26_1 117.7(5) . . ?
C24_1 N25_1 Fe1 119.4(4) . . ?
O26_1 N25_1 Fe1 122.1(4) . . ?
N25_1 O26_1 B14_1 112.4(4) . . ?
C32_1 C27_1 C28_1 116.6(5) . . ?
C32_1 C27_1 B14_1 122.0(5) . . ?
C28_1 C27_1 B14_1 121.2(5) . . ?
N29_1 C28_1 C27_1 123.5(5) . . ?
N29_1 C28_1 H28_1 118.3 . . ?
C27_1 C28_1 H28_1 118.3 . . ?
C30_1 N29_1 C28_1 119.2(6) . . ?
C30_1 N29_1 Pd2 120.3(4) . . ?
C28_1 N29_1 Pd2 120.4(4) . . ?
N29_1 C30_1 C31_1 121.9(6) . . ?
N29_1 C30_1 H30_1 119.0 . . ?
C31_1 C30_1 H30_1 119.0 . . ?
C32_1 C31_1 C30_1 117.6(6) . . ?
C32_1 C31_1 H31_1 121.2 . . ?
C30_1 C31_1 H31_1 121.2 . . ?
C27_1 C32_1 C31_1 121.2(6) . . ?
C27_1 C32_1 H32_1 119.4 . . ?
C31_1 C32_1 H32_1 119.4 . . ?
C10_1 C10A_1 H10A_1 109.5 . . ?
C10_1 C10A_1 H10B_1 109.5 . . ?
H10A_1 C10A_1 H10B_1 109.5 . . ?
C10_1 C10A_1 H10C_1 109.5 . . ?
H10A_1 C10A_1 H10C_1 109.5 . . ?
H10B_1 C10A_1 H10C_1 109.5 . . ?
C11_1 C11A_1 H11A_1 109.5 . . ?
C11_1 C11A_1 H11B_1 109.5 . . ?
H11A_1 C11A_1 H11B_1 109.5 . . ?
C11_1 C11A_1 H11C_1 109.5 . . ?
H11A_1 C11A_1 H11C_1 109.5 . . ?
H11B_1 C11A_1 H11C_1 109.5 . . ?
C17_1 C17A_1 H17A_1 109.5 . . ?
C17_1 C17A_1 H17B_1 109.5 . . ?
H17A_1 C17A_1 H17B_1 109.5 . . ?
C17_1 C17A_1 H17C_1 109.5 . . ?
H17A_1 C17A_1 H17C_1 109.5 . . ?
H17B_1 C17A_1 H17C_1 109.5 . . ?
C18_1 C18A_1 H18A_1 109.5 . . ?
C18_1 C18A_1 H18B_1 109.5 . . ?
H18A_1 C18A_1 H18B_1 109.5 . . ?
C18_1 C18A_1 H18C_1 109.5 . . ?
H18A_1 C18A_1 H18C_1 109.5 . . ?
H18B_1 C18A_1 H18C_1 109.5 . . ?
C23_1 C23A_1 H23A_1 109.5 . . ?
C23_1 C23A_1 H23B_1 109.5 . . ?
H23A_1 C23A_1 H23B_1 109.5 . . ?
C23_1 C23A_1 H23C_1 109.5 . . ?
H23A_1 C23A_1 H23C_1 109.5 . . ?
H23B_1 C23A_1 H23C_1 109.5 . . ?
C24_1 C24A_1 H24A_1 109.5 . . ?
C24_1 C24A_1 H24B_1 109.5 . . ?
H24A_1 C24A_1 H24B_1 109.5 . . ?
C24_1 C24A_1 H24C_1 109.5 . . ?
H24A_1 C24A_1 H24C_1 109.5 . . ?
H24B_1 C24A_1 H24C_1 109.5 . . ?
C2_2 C1_2 C6_2 115.8(7) . . ?
C2_2 C1_2 B7_2 124.3(6) . . ?
C6_2 C1_2 B7_2 119.8(6) . . ?
N3_2 C2_2 C1_2 124.3(6) . . ?
N3_2 C2_2 H2_2 117.9 . . ?
C1_2 C2_2 H2_2 117.9 . . ?
C4_2 N3_2 C2_2 118.4(6) . . ?
C4_2 N3_2 Pd2 120.0(5) . . ?
C2_2 N3_2 Pd2 121.6(4) . . ?
N3_2 C4_2 C5_2 121.9(7) . . ?
N3_2 C4_2 H4_2 119.0 . . ?
C5_2 C4_2 H4_2 119.0 . . ?
C6_2 C5_2 C4_2 119.2(8) . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C1_2 120.2(8) . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C1_2 C6_2 H6_2 119.9 . . ?
O15_2 B7_2 O21_2 110.2(8) . . ?
O15_2 B7_2 O8_2 112.0(8) . . ?
O21_2 B7_2 O8_2 110.4(9) . . ?
O15_2 B7_2 C1_2 108.2(8) . . ?
O21_2 B7_2 C1_2 110.1(7) . . ?
O8_2 B7_2 C1_2 105.8(7) . . ?
N9_2 O8_2 B7_2 108.9(7) . . ?
C10_2 N9_2 O8_2 116.0(8) . . ?
C10_2 N9_2 Fe2 117.4(6) . . ?
O8_2 N9_2 Fe2 126.5(6) . . ?
N9_2 C10_2 C11_2 114.1(7) . . ?
N9_2 C10_2 C10A_2 122.8(8) . . ?
C11_2 C10_2 C10A_2 123.0(8) . . ?
N12_2 C11_2 C10_2 109.0(7) . . ?
N12_2 C11_2 C11A_2 125.1(8) . . ?
C10_2 C11_2 C11A_2 125.7(8) . . ?
C11_2 N12_2 O13_2 115.6(7) . . ?
C11_2 N12_2 Fe2 121.8(6) . . ?
O13_2 N12_2 Fe2 122.5(6) . . ?
N12_2 O13_2 B14_2 110.5(7) . . ?
O20_2 B14_2 O26_2 111.3(8) . . ?
O20_2 B14_2 O13_2 111.2(8) . . ?
O26_2 B14_2 O13_2 108.3(7) . . ?
O20_2 B14_2 C27_2 111.0(6) . . ?
O26_2 B14_2 C27_2 111.0(7) . . ?
O13_2 B14_2 C27_2 103.7(7) . . ?
N16_2 O15_2 B7_2 113.8(8) . . ?
C17_2 N16_2 O15_2 121.9(8) . . ?
C17_2 N16_2 Fe2 116.7(7) . . ?
O15_2 N16_2 Fe2 121.3(7) . . ?
N16_2 C17_2 C18_2 113.8(8) . . ?
N16_2 C17_2 C17A_2 126.1(10) . . ?
C18_2 C17_2 C17A_2 120.1(9) . . ?
N19_2 C18_2 C17_2 110.4(7) . . ?
N19_2 C18_2 C18A_2 122.4(8) . . ?
C17_2 C18_2 C18A_2 127.2(8) . . ?
C18_2 N19_2 O20_2 117.8(8) . . ?
C18_2 N19_2 Fe2 120.4(6) . . ?
O20_2 N19_2 Fe2 121.7(6) . . ?
N19_2 O20_2 B14_2 115.4(6) . . ?
N22_2 O21_2 B7_2 113.1(7) . . ?
C23_2 N22_2 O21_2 118.2(7) . . ?
C23_2 N22_2 Fe2 120.7(6) . . ?
O21_2 N22_2 Fe2 121.0(5) . . ?
N22_2 C23_2 C24_2 111.6(6) . . ?
N22_2 C23_2 C23A_2 126.0(7) . . ?
C24_2 C23_2 C23A_2 122.3(7) . . ?
N25_2 C24_2 C23_2 109.6(6) . . ?
N25_2 C24_2 C24A_2 126.7(7) . . ?
C23_2 C24_2 C24A_2 123.7(7) . . ?
C24_2 N25_2 O26_2 117.2(6) . . ?
C24_2 N25_2 Fe2 120.4(5) . . ?
O26_2 N25_2 Fe2 122.3(5) . . ?
N25_2 O26_2 B14_2 112.6(6) . . ?
C32_2 C27_2 C28_2 114.5(6) . . ?
C32_2 C27_2 B14_2 119.2(6) . . ?
C28_2 C27_2 B14_2 126.3(6) . . ?
N29_2 C28_2 C27_2 125.2(6) . . ?
N29_2 C28_2 H28_2 117.4 . . ?
C27_2 C28_2 H28_2 117.4 . . ?
C28_2 N29_2 C30_2 117.3(6) . . ?
C28_2 N29_2 Pd3 126.4(4) . . ?
C30_2 N29_2 Pd3 116.2(5) . . ?
N29_2 C30_2 C31_2 122.6(7) . . ?
N29_2 C30_2 H30_2 118.7 . . ?
C31_2 C30_2 H30_2 118.7 . . ?
C30_2 C31_2 C32_2 117.2(7) . . ?
C30_2 C31_2 H31_2 121.4 . . ?
C32_2 C31_2 H31_2 121.4 . . ?
C27_2 C32_2 C31_2 123.0(7) . . ?
C27_2 C32_2 H32_2 118.5 . . ?
C31_2 C32_2 H32_2 118.5 . . ?
C10_2 C10A_2 H10A_2 109.5 . . ?
C10_2 C10A_2 H10B_2 109.5 . . ?
H10A_2 C10A_2 H10B_2 109.5 . . ?
C10_2 C10A_2 H10C_2 109.5 . . ?
H10A_2 C10A_2 H10C_2 109.5 . . ?
H10B_2 C10A_2 H10C_2 109.5 . . ?
C11_2 C11A_2 H11A_2 109.5 . . ?
C11_2 C11A_2 H11B_2 109.5 . . ?
H11A_2 C11A_2 H11B_2 109.5 . . ?
C11_2 C11A_2 H11C_2 109.5 . . ?
H11A_2 C11A_2 H11C_2 109.5 . . ?
H11B_2 C11A_2 H11C_2 109.5 . . ?
C17_2 C17A_2 H17A_2 109.5 . . ?
C17_2 C17A_2 H17B_2 109.5 . . ?
H17A_2 C17A_2 H17B_2 109.5 . . ?
C17_2 C17A_2 H17C_2 109.5 . . ?
H17A_2 C17A_2 H17C_2 109.5 . . ?
H17B_2 C17A_2 H17C_2 109.5 . . ?
C18_2 C18A_2 H18A_2 109.5 . . ?
C18_2 C18A_2 H18B_2 109.5 . . ?
H18A_2 C18A_2 H18B_2 109.5 . . ?
C18_2 C18A_2 H18C_2 109.5 . . ?
H18A_2 C18A_2 H18C_2 109.5 . . ?
H18B_2 C18A_2 H18C_2 109.5 . . ?
C23_2 C23A_2 H23A_2 109.5 . . ?
C23_2 C23A_2 H23B_2 109.5 . . ?
H23A_2 C23A_2 H23B_2 109.5 . . ?
C23_2 C23A_2 H23C_2 109.5 . . ?
H23A_2 C23A_2 H23C_2 109.5 . . ?
H23B_2 C23A_2 H23C_2 109.5 . . ?
C24_2 C24A_2 H24A_2 109.5 . . ?
C24_2 C24A_2 H24B_2 109.5 . . ?
H24A_2 C24A_2 H24B_2 109.5 . . ?
C24_2 C24A_2 H24C_2 109.5 . . ?
H24A_2 C24A_2 H24C_2 109.5 . . ?
H24B_2 C24A_2 H24C_2 109.5 . . ?
C2_3 C1_3 C6_3 114.7(6) . . ?
C2_3 C1_3 B7_3 122.4(7) . . ?
C6_3 C1_3 B7_3 122.9(7) . . ?
N3_3 C2_3 C1_3 125.4(6) . . ?
N3_3 C2_3 H2_3 117.3 . . ?
C1_3 C2_3 H2_3 117.3 . . ?
C4_3 N3_3 C2_3 118.7(6) . . ?
C4_3 N3_3 Pd2 122.0(5) . . ?
C2_3 N3_3 Pd2 119.2(4) . . ?
N3_3 C4_3 C5_3 119.6(7) . . ?
N3_3 C4_3 H4_3 120.2 . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C6_3 C5_3 C4_3 120.7(8) . . ?
C6_3 C5_3 H5_3 119.7 . . ?
C4_3 C5_3 H5_3 119.7 . . ?
C5_3 C6_3 C1_3 120.7(8) . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C1_3 C6_3 H6_3 119.7 . . ?
O15_3 B7_3 O21_3 116.5(10) . . ?
O15_3 B7_3 O8_3 108.1(9) . . ?
O21_3 B7_3 O8_3 105.1(11) . . ?
O15_3 B7_3 C1_3 109.3(9) . . ?
O21_3 B7_3 C1_3 109.4(8) . . ?
O8_3 B7_3 C1_3 108.1(8) . . ?
N9_3 O8_3 B7_3 114.2(7) . . ?
C10_3 N9_3 O8_3 116.0(8) . . ?
C10_3 N9_3 Fe3 122.3(6) . . ?
O8_3 N9_3 Fe3 121.6(7) . . ?
N9_3 C10_3 C11_3 107.9(7) . . ?
N9_3 C10_3 C10A_3 129.0(8) . . ?
C11_3 C10_3 C10A_3 123.1(9) . . ?
N12_3 C11_3 C11A_3 126.6(8) . . ?
N12_3 C11_3 C10_3 112.3(8) . . ?
C11A_3 C11_3 C10_3 120.9(8) . . ?
C11_3 N12_3 O13_3 114.4(8) . . ?
C11_3 N12_3 Fe3 120.7(6) . . ?
O13_3 N12_3 Fe3 124.6(6) . . ?
N12_3 O13_3 B14_3 110.6(8) . . ?
O26_3 B14_3 O13_3 107.6(10) . . ?
O26_3 B14_3 O20_3 121.7(9) . . ?
O13_3 B14_3 O20_3 101.7(8) . . ?
O26_3 B14_3 C27_3 106.4(8) . . ?
O13_3 B14_3 C27_3 109.5(8) . . ?
O20_3 B14_3 C27_3 109.6(8) . . ?
N16_3 O15_3 B7_3 113.3(7) . . ?
C17_3 N16_3 O15_3 115.8(8) . . ?
C17_3 N16_3 Fe3 121.7(5) . . ?
O15_3 N16_3 Fe3 122.5(6) . . ?
N16_3 C17_3 C17A_3 127.9(8) . . ?
N16_3 C17_3 C18_3 112.1(7) . . ?
C17A_3 C17_3 C18_3 119.9(8) . . ?
N19_3 C18_3 C18A_3 123.1(8) . . ?
N19_3 C18_3 C17_3 110.1(7) . . ?
C18A_3 C18_3 C17_3 126.7(8) . . ?
C18_3 N19_3 O20_3 118.1(8) . . ?
C18_3 N19_3 Fe3 118.1(6) . . ?
O20_3 N19_3 Fe3 123.4(7) . . ?
N19_3 O20_3 B14_3 110.0(8) . . ?
N22_3 O21_3 B7_3 114.0(8) . . ?
C23_3 N22_3 O21_3 116.1(8) . . ?
C23_3 N22_3 Fe3 123.5(7) . . ?
O21_3 N22_3 Fe3 119.8(6) . . ?
N22_3 C23_3 C24_3 108.1(8) . . ?
N22_3 C23_3 C23A_3 125.3(9) . . ?
C24_3 C23_3 C23A_3 126.6(9) . . ?
N25_3 C24_3 C23_3 111.5(7) . . ?
N25_3 C24_3 C24A_3 124.7(9) . . ?
C23_3 C24_3 C24A_3 123.7(9) . . ?
C24_3 N25_3 O26_3 118.1(7) . . ?
C24_3 N25_3 Fe3 120.2(6) . . ?
O26_3 N25_3 Fe3 121.7(6) . . ?
N25_3 O26_3 B14_3 116.1(7) . . ?
C28_3 C27_3 C32_3 115.2(6) . . ?
C28_3 C27_3 B14_3 122.1(7) . . ?
C32_3 C27_3 B14_3 122.5(7) . . ?
N29_3 C28_3 C27_3 124.6(6) . . ?
N29_3 C28_3 H28_3 117.7 . . ?
C27_3 C28_3 H28_3 117.7 . . ?
C30_3 N29_3 C28_3 119.6(6) . . ?
C30_3 N29_3 Pd2 119.2(5) . 5_655 ?
C28_3 N29_3 Pd2 121.1(5) . 5_655 ?
N29_3 C30_3 C31_3 119.9(7) . . ?
N29_3 C30_3 H30_3 120.0 . . ?
C31_3 C30_3 H30_3 120.0 . . ?
C30_3 C31_3 C32_3 120.5(8) . . ?
C30_3 C31_3 H31_3 119.7 . . ?
C32_3 C31_3 H31_3 119.7 . . ?
C31_3 C32_3 C27_3 120.0(8) . . ?
C31_3 C32_3 H32_3 120.0 . . ?
C27_3 C32_3 H32_3 120.0 . . ?
C10_3 C10A_3 H10A_3 109.5 . . ?
C10_3 C10A_3 H10B_3 109.5 . . ?
H10A_3 C10A_3 H10B_3 109.5 . . ?
C10_3 C10A_3 H10C_3 109.5 . . ?
H10A_3 C10A_3 H10C_3 109.5 . . ?
H10B_3 C10A_3 H10C_3 109.5 . . ?
C11_3 C11A_3 H11A_3 109.5 . . ?
C11_3 C11A_3 H11B_3 109.5 . . ?
H11A_3 C11A_3 H11B_3 109.5 . . ?
C11_3 C11A_3 H11C_3 109.5 . . ?
H11A_3 C11A_3 H11C_3 109.5 . . ?
H11B_3 C11A_3 H11C_3 109.5 . . ?
C17_3 C17A_3 H17A_3 109.5 . . ?
C17_3 C17A_3 H17B_3 109.5 . . ?
H17A_3 C17A_3 H17B_3 109.5 . . ?
C17_3 C17A_3 H17C_3 109.5 . . ?
H17A_3 C17A_3 H17C_3 109.5 . . ?
H17B_3 C17A_3 H17C_3 109.5 . . ?
C18_3 C18A_3 H18A_3 109.5 . . ?
C18_3 C18A_3 H18B_3 109.5 . . ?
H18A_3 C18A_3 H18B_3 109.5 . . ?
C18_3 C18A_3 H18C_3 109.5 . . ?
H18A_3 C18A_3 H18C_3 109.5 . . ?
H18B_3 C18A_3 H18C_3 109.5 . . ?
C23_3 C23A_3 H23A_3 109.5 . . ?
C23_3 C23A_3 H23B_3 109.5 . . ?
H23A_3 C23A_3 H23B_3 109.5 . . ?
C23_3 C23A_3 H23C_3 109.5 . . ?
H23A_3 C23A_3 H23C_3 109.5 . . ?
H23B_3 C23A_3 H23C_3 109.5 . . ?
C24_3 C24A_3 H24A_3 109.5 . . ?
C24_3 C24A_3 H24B_3 109.5 . . ?
H24A_3 C24A_3 H24B_3 109.5 . . ?
C24_3 C24A_3 H24C_3 109.5 . . ?
H24A_3 C24A_3 H24C_3 109.5 . . ?
H24B_3 C24A_3 H24C_3 109.5 . . ?
C2_4 C1_4 C6_4 112.7(7) . . ?
C2_4 C1_4 B7_4 124.3(8) . . ?
C6_4 C1_4 B7_4 123.0(8) . . ?
N3_4 C2_4 C1_4 126.6(8) . . ?
N3_4 C2_4 H2_4 116.7 . . ?
C1_4 C2_4 H2_4 116.7 . . ?
C4_4 N3_4 C2_4 117.9(8) . . ?
C4_4 N3_4 Pd4 118.6(7) . . ?
C2_4 N3_4 Pd4 123.3(6) . . ?
N3_4 C4_4 C5_4 121.4(8) . . ?
N3_4 C4_4 H4_4 119.3 . . ?
C5_4 C4_4 H4_4 119.3 . . ?
C6_4 C5_4 C4_4 117.5(8) . . ?
C6_4 C5_4 H5_4 121.3 . . ?
C4_4 C5_4 H5_4 121.3 . . ?
C5_4 C6_4 C1_4 123.9(9) . . ?
C5_4 C6_4 H6_4 118.1 . . ?
C1_4 C6_4 H6_4 118.1 . . ?
O15_4 B7_4 O8_4 110.0(12) . . ?
O15_4 B7_4 O21_4 109.1(12) . . ?
O8_4 B7_4 O21_4 111.0(13) . . ?
O15_4 B7_4 C1_4 111.0(10) . . ?
O8_4 B7_4 C1_4 106.7(11) . . ?
O21_4 B7_4 C1_4 109.1(10) . . ?
N9_4 O8_4 B7_4 116.4(10) . . ?
C10_4 N9_4 O8_4 120.4(10) . . ?
C10_4 N9_4 Fe4 119.8(8) . . ?
O8_4 N9_4 Fe4 119.8(9) . . ?
N9_4 C10_4 C11_4 111.1(9) . . ?
N9_4 C10_4 C10A_4 123.1(11) . . ?
C11_4 C10_4 C10A_4 125.7(12) . . ?
N12_4 C11_4 C11A_4 130.9(11) . . ?
N12_4 C11_4 C10_4 107.2(10) . . ?
C11A_4 C11_4 C10_4 121.8(10) . . ?
C11_4 N12_4 O13_4 110.3(10) . . ?
C11_4 N12_4 Fe4 125.7(8) . . ?
O13_4 N12_4 Fe4 123.5(7) . . ?
N12_4 O13_4 B14_4 115.8(9) . . ?
O20_4 B14_4 O26_4 105.7(12) . . ?
O20_4 B14_4 O13_4 107.9(12) . . ?
O26_4 B14_4 O13_4 112.5(12) . . ?
O20_4 B14_4 C27_4 110.3(11) . . ?
O26_4 B14_4 C27_4 108.4(10) . . ?
O13_4 B14_4 C27_4 111.8(10) . . ?
N16_4 O15_4 B7_4 111.6(10) . . ?
C17_4 N16_4 O15_4 118.0(11) . . ?
C17_4 N16_4 Fe4 118.3(8) . . ?
O15_4 N16_4 Fe4 123.7(8) . . ?
N16_4 C17_4 C17A_4 121.3(10) . . ?
N16_4 C17_4 C18_4 113.2(10) . . ?
C17A_4 C17_4 C18_4 125.4(11) . . ?
N19_4 C18_4 C17_4 110.2(10) . . ?
N19_4 C18_4 C18A_4 123.1(11) . . ?
C17_4 C18_4 C18A_4 126.7(11) . . ?
C18_4 N19_4 O20_4 118.3(11) . . ?
C18_4 N19_4 Fe4 120.4(8) . . ?
O20_4 N19_4 Fe4 121.3(9) . . ?
N19_4 O20_4 B14_4 114.8(11) . . ?
N22_4 O21_4 B7_4 115.5(9) . . ?
C23_4 N22_4 O21_4 118.3(9) . . ?
C23_4 N22_4 Fe4 119.4(8) . . ?
O21_4 N22_4 Fe4 122.2(7) . . ?
N22_4 C23_4 C24_4 113.4(9) . . ?
N22_4 C23_4 C23A_4 125.2(10) . . ?
C24_4 C23_4 C23A_4 121.4(10) . . ?
N25_4 C24_4 C23_4 108.1(9) . . ?
N25_4 C24_4 C24A_4 126.1(10) . . ?
C23_4 C24_4 C24A_4 125.8(9) . . ?
C24_4 N25_4 O26_4 114.2(10) . . ?
C24_4 N25_4 Fe4 121.8(8) . . ?
O26_4 N25_4 Fe4 124.0(7) . . ?
N25_4 O26_4 B14_4 113.6(9) . . ?
C28_4 C27_4 C32_4 115.5(9) . . ?
C28_4 C27_4 B14_4 119.8(9) . . ?
C32_4 C27_4 B14_4 124.7(9) . . ?
N29_4 C28_4 C27_4 124.5(9) . . ?
N29_4 C28_4 H28_4 117.7 . . ?
C27_4 C28_4 H28_4 117.7 . . ?
C30_4 N29_4 C28_4 117.3(9) . . ?
C30_4 N29_4 Pd4 121.1(7) . 91_466 ?
C28_4 N29_4 Pd4 121.6(7) . 91_466 ?
N29_4 C30_4 C31_4 123.7(10) . . ?
N29_4 C30_4 H30_4 118.2 . . ?
C31_4 C30_4 H30_4 118.2 . . ?
C30_4 C31_4 C32_4 118.3(10) . . ?
C30_4 C31_4 H31_4 120.9 . . ?
C32_4 C31_4 H31_4 120.9 . . ?
C31_4 C32_4 C27_4 120.7(10) . . ?
C31_4 C32_4 H32_4 119.6 . . ?
C27_4 C32_4 H32_4 119.6 . . ?
C10_4 C10A_4 H10A_4 109.5 . . ?
C10_4 C10A_4 H10B_4 109.5 . . ?
H10A_4 C10A_4 H10B_4 109.5 . . ?
C10_4 C10A_4 H10C_4 109.5 . . ?
H10A_4 C10A_4 H10C_4 109.5 . . ?
H10B_4 C10A_4 H10C_4 109.5 . . ?
C11_4 C11A_4 H11A_4 109.5 . . ?
C11_4 C11A_4 H11B_4 109.5 . . ?
H11A_4 C11A_4 H11B_4 109.5 . . ?
C11_4 C11A_4 H11C_4 109.5 . . ?
H11A_4 C11A_4 H11C_4 109.5 . . ?
H11B_4 C11A_4 H11C_4 109.5 . . ?
C17_4 C17A_4 H17A_4 109.5 . . ?
C17_4 C17A_4 H17B_4 109.5 . . ?
H17A_4 C17A_4 H17B_4 109.5 . . ?
C17_4 C17A_4 H17C_4 109.5 . . ?
H17A_4 C17A_4 H17C_4 109.5 . . ?
H17B_4 C17A_4 H17C_4 109.5 . . ?
C18_4 C18A_4 H18A_4 109.5 . . ?
C18_4 C18A_4 H18B_4 109.5 . . ?
H18A_4 C18A_4 H18B_4 109.5 . . ?
C18_4 C18A_4 H18C_4 109.5 . . ?
H18A_4 C18A_4 H18C_4 109.5 . . ?
H18B_4 C18A_4 H18C_4 109.5 . . ?
C23_4 C23A_4 H23A_4 109.5 . . ?
C23_4 C23A_4 H23B_4 109.5 . . ?
H23A_4 C23A_4 H23B_4 109.5 . . ?
C23_4 C23A_4 H23C_4 109.5 . . ?
H23A_4 C23A_4 H23C_4 109.5 . . ?
H23B_4 C23A_4 H23C_4 109.5 . . ?
C24_4 C24A_4 H24A_4 109.5 . . ?
C24_4 C24A_4 H24B_4 109.5 . . ?
H24A_4 C24A_4 H24B_4 109.5 . . ?
C24_4 C24A_4 H24C_4 109.5 . . ?
H24A_4 C24A_4 H24C_4 109.5 . . ?
H24B_4 C24A_4 H24C_4 109.5 . . ?
F4_11 B1_11 F5_11 112.8(7) . . ?
F4_11 B1_11 F2_11 110.0(8) . . ?
F5_11 B1_11 F2_11 110.6(9) . . ?
F4_11 B1_11 F3_11 110.2(9) . . ?
F5_11 B1_11 F3_11 110.4(7) . . ?
F2_11 B1_11 F3_11 102.3(7) . . ?
F3_12 B1_12 F2_12 109.0(8) . . ?
F3_12 B1_12 F2_12 108.9(8) . 15_656 ?
F2_12 B1_12 F2_12 110.0(8) . 15_656 ?
F3_12 B1_12 F2_12 108.9(8) . 11_665 ?
F2_12 B1_12 F2_12 110.0(8) . 11_665 ?
F2_12 B1_12 F2_12 110.0(8) 15_656 11_665 ?
F2_13a B1_13a F3_13a 104(3) . . ?
F2_13a B1_13a F5_13a 108(3) . . ?
F3_13a B1_13a F5_13a 108(3) . . ?
F2_13a B1_13a F4_13a 105(3) . . ?
F3_13a B1_13a F4_13a 114(3) . . ?
F5_13a B1_13a F4_13a 118(4) . . ?
C2_21b O1_21b C4_21b 110.4(19) . . ?
O1_21b C2_21b C3_21b 111(2) . . ?
O1_21b C2_21b H2A_21b 109.5 . . ?
C3_21b C2_21b H2A_21b 109.5 . . ?
O1_21b C2_21b H2B_21b 109.5 . . ?
C3_21b C2_21b H2B_21b 109.5 . . ?
H2A_21b C2_21b H2B_21b 108.1 . . ?
C2_21b C3_21b H3A_21b 109.5 . . ?
C2_21b C3_21b H3B_21b 109.5 . . ?
H3A_21b C3_21b H3B_21b 109.5 . . ?
C2_21b C3_21b H3C_21b 109.5 . . ?
H3A_21b C3_21b H3C_21b 109.5 . . ?
H3B_21b C3_21b H3C_21b 109.5 . . ?
C5_21b C4_21b O1_21b 106(3) . . ?
C5_21b C4_21b H4A_21b 110.5 . . ?
O1_21b C4_21b H4A_21b 110.5 . . ?
C5_21b C4_21b H4B_21b 110.5 . . ?
O1_21b C4_21b H4B_21b 110.5 . . ?
H4A_21b C4_21b H4B_21b 108.7 . . ?
C4_21b C5_21b H5A_21b 109.5 . . ?
C4_21b C5_21b H5B_21b 109.5 . . ?
H5A_21b C5_21b H5B_21b 109.5 . . ?
C4_21b C5_21b H5C_21b 109.5 . . ?
H5A_21b C5_21b H5C_21b 109.5 . . ?
H5B_21b C5_21b H5C_21b 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 C1_1 C2_1 N3_1 1.6(9) . . . . ?
B7_1 C1_1 C2_1 N3_1 -176.4(6) . . . . ?
C1_1 C2_1 N3_1 C4_1 -1.5(9) . . . . ?
C1_1 C2_1 N3_1 Pd1 179.3(5) . . . . ?
C2_1 N3_1 C4_1 C5_1 1.4(10) . . . . ?
Pd1 N3_1 C4_1 C5_1 -179.5(5) . . . . ?
N3_1 C4_1 C5_1 C6_1 -1.4(11) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.6(10) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.7(9) . . . . ?
B7_1 C1_1 C6_1 C5_1 176.3(6) . . . . ?
C2_1 C1_1 B7_1 O21_1 139.0(6) . . . . ?
C6_1 C1_1 B7_1 O21_1 -38.8(8) . . . . ?
C2_1 C1_1 B7_1 O15_1 18.0(7) . . . . ?
C6_1 C1_1 B7_1 O15_1 -159.7(5) . . . . ?
C2_1 C1_1 B7_1 O8_1 -100.7(6) . . . . ?
C6_1 C1_1 B7_1 O8_1 81.5(7) . . . . ?
O21_1 B7_1 O8_1 N9_1 -69.7(6) . . . . ?
O15_1 B7_1 O8_1 N9_1 53.5(6) . . . . ?
C1_1 B7_1 O8_1 N9_1 170.8(5) . . . . ?
B7_1 O8_1 N9_1 C10_1 -158.1(6) . . . . ?
B7_1 O8_1 N9_1 Fe1 14.6(7) . . . . ?
O8_1 N9_1 C10_1 C10A_1 -3.9(11) . . . . ?
Fe1 N9_1 C10_1 C10A_1 -176.7(7) . . . . ?
O8_1 N9_1 C10_1 C11_1 176.6(6) . . . . ?
Fe1 N9_1 C10_1 C11_1 3.8(8) . . . . ?
N9_1 C10_1 C11_1 N12_1 -7.9(9) . . . . ?
C10A_1 C10_1 C11_1 N12_1 172.6(8) . . . . ?
N9_1 C10_1 C11_1 C11A_1 171.8(8) . . . . ?
C10A_1 C10_1 C11_1 C11A_1 -7.7(12) . . . . ?
C10_1 C11_1 N12_1 O13_1 176.4(6) . . . . ?
C11A_1 C11_1 N12_1 O13_1 -3.3(11) . . . . ?
C10_1 C11_1 N12_1 Fe1 8.9(8) . . . . ?
C11A_1 C11_1 N12_1 Fe1 -170.8(7) . . . . ?
C11_1 N12_1 O13_1 B14_1 -150.6(7) . . . . ?
Fe1 N12_1 O13_1 B14_1 16.3(8) . . . . ?
N12_1 O13_1 B14_1 O20_1 -72.6(7) . . . . ?
N12_1 O13_1 B14_1 O26_1 52.9(7) . . . . ?
N12_1 O13_1 B14_1 C27_1 171.5(5) . . . . ?
O21_1 B7_1 O15_1 N16_1 53.6(6) . . . . ?
O8_1 B7_1 O15_1 N16_1 -69.0(6) . . . . ?
C1_1 B7_1 O15_1 N16_1 173.2(4) . . . . ?
B7_1 O15_1 N16_1 C17_1 -150.2(5) . . . . ?
B7_1 O15_1 N16_1 Fe1 13.9(6) . . . . ?
O15_1 N16_1 C17_1 C17A_1 -3.7(9) . . . . ?
Fe1 N16_1 C17_1 C17A_1 -168.4(6) . . . . ?
O15_1 N16_1 C17_1 C18_1 174.4(5) . . . . ?
Fe1 N16_1 C17_1 C18_1 9.7(7) . . . . ?
N16_1 C17_1 C18_1 N19_1 -8.4(8) . . . . ?
C17A_1 C17_1 C18_1 N19_1 169.7(7) . . . . ?
N16_1 C17_1 C18_1 C18A_1 168.3(7) . . . . ?
C17A_1 C17_1 C18_1 C18A_1 -13.6(11) . . . . ?
C18A_1 C18_1 N19_1 O20_1 -1.8(10) . . . . ?
C17_1 C18_1 N19_1 O20_1 175.0(5) . . . . ?
C18A_1 C18_1 N19_1 Fe1 -172.7(6) . . . . ?
C17_1 C18_1 N19_1 Fe1 4.1(8) . . . . ?
C18_1 N19_1 O20_1 B14_1 -159.4(6) . . . . ?
Fe1 N19_1 O20_1 B14_1 11.3(7) . . . . ?
O26_1 B14_1 O20_1 N19_1 -66.7(6) . . . . ?
O13_1 B14_1 O20_1 N19_1 56.6(6) . . . . ?
C27_1 B14_1 O20_1 N19_1 172.8(5) . . . . ?
O15_1 B7_1 O21_1 N22_1 -69.4(6) . . . . ?
O8_1 B7_1 O21_1 N22_1 52.8(6) . . . . ?
C1_1 B7_1 O21_1 N22_1 171.9(5) . . . . ?
B7_1 O21_1 N22_1 C23_1 -152.2(5) . . . . ?
B7_1 O21_1 N22_1 Fe1 14.8(6) . . . . ?
O21_1 N22_1 C23_1 C24_1 175.6(5) . . . . ?
Fe1 N22_1 C23_1 C24_1 8.2(7) . . . . ?
O21_1 N22_1 C23_1 C23A_1 -5.3(9) . . . . ?
Fe1 N22_1 C23_1 C23A_1 -172.7(5) . . . . ?
N22_1 C23_1 C24_1 N25_1 -8.3(8) . . . . ?
C23A_1 C23_1 C24_1 N25_1 172.6(6) . . . . ?
N22_1 C23_1 C24_1 C24A_1 174.6(6) . . . . ?
C23A_1 C23_1 C24_1 C24A_1 -4.5(10) . . . . ?
C23_1 C24_1 N25_1 O26_1 174.6(5) . . . . ?
C24A_1 C24_1 N25_1 O26_1 -8.2(9) . . . . ?
C23_1 C24_1 N25_1 Fe1 5.2(7) . . . . ?
C24A_1 C24_1 N25_1 Fe1 -177.6(5) . . . . ?
C24_1 N25_1 O26_1 B14_1 -154.2(6) . . . . ?
Fe1 N25_1 O26_1 B14_1 14.9(7) . . . . ?
O20_1 B14_1 O26_1 N25_1 52.2(7) . . . . ?
O13_1 B14_1 O26_1 N25_1 -70.4(6) . . . . ?
C27_1 B14_1 O26_1 N25_1 171.7(5) . . . . ?
O20_1 B14_1 C27_1 C32_1 33.7(8) . . . . ?
O26_1 B14_1 C27_1 C32_1 -89.9(8) . . . . ?
O13_1 B14_1 C27_1 C32_1 150.8(6) . . . . ?
O20_1 B14_1 C27_1 C28_1 -150.7(6) . . . . ?
O26_1 B14_1 C27_1 C28_1 85.6(7) . . . . ?
O13_1 B14_1 C27_1 C28_1 -33.7(8) . . . . ?
C32_1 C27_1 C28_1 N29_1 0.0(9) . . . . ?
B14_1 C27_1 C28_1 N29_1 -175.7(6) . . . . ?
C27_1 C28_1 N29_1 C30_1 0.5(9) . . . . ?
C27_1 C28_1 N29_1 Pd2 -176.1(5) . . . . ?
C28_1 N29_1 C30_1 C31_1 -0.5(10) . . . . ?
Pd2 N29_1 C30_1 C31_1 176.1(6) . . . . ?
N29_1 C30_1 C31_1 C32_1 0.1(11) . . . . ?
C28_1 C27_1 C32_1 C31_1 -0.5(10) . . . . ?
B14_1 C27_1 C32_1 C31_1 175.2(7) . . . . ?
C30_1 C31_1 C32_1 C27_1 0.4(11) . . . . ?
C6_2 C1_2 C2_2 N3_2 1.1(13) . . . . ?
B7_2 C1_2 C2_2 N3_2 -177.9(9) . . . . ?
C1_2 C2_2 N3_2 C4_2 0.2(13) . . . . ?
C1_2 C2_2 N3_2 Pd2 178.7(7) . . . . ?
C2_2 N3_2 C4_2 C5_2 -2.8(15) . . . . ?
Pd2 N3_2 C4_2 C5_2 178.7(9) . . . . ?
N3_2 C4_2 C5_2 C6_2 4.0(18) . . . . ?
C4_2 C5_2 C6_2 C1_2 -2.5(18) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.1(15) . . . . ?
B7_2 C1_2 C6_2 C5_2 179.2(12) . . . . ?
C2_2 C1_2 B7_2 O15_2 73.5(11) . . . . ?
C6_2 C1_2 B7_2 O15_2 -105.5(11) . . . . ?
C2_2 C1_2 B7_2 O21_2 -47.0(14) . . . . ?
C6_2 C1_2 B7_2 O21_2 133.9(11) . . . . ?
C2_2 C1_2 B7_2 O8_2 -166.4(9) . . . . ?
C6_2 C1_2 B7_2 O8_2 14.6(13) . . . . ?
O15_2 B7_2 O8_2 N9_2 -71.0(10) . . . . ?
O21_2 B7_2 O8_2 N9_2 52.2(11) . . . . ?
C1_2 B7_2 O8_2 N9_2 171.3(8) . . . . ?
B7_2 O8_2 N9_2 C10_2 -159.5(9) . . . . ?
B7_2 O8_2 N9_2 Fe2 17.5(12) . . . . ?
O8_2 N9_2 C10_2 C11_2 -176.9(8) . . . . ?
Fe2 N9_2 C10_2 C11_2 5.9(11) . . . . ?
O8_2 N9_2 C10_2 C10A_2 0.5(13) . . . . ?
Fe2 N9_2 C10_2 C10A_2 -176.8(8) . . . . ?
N9_2 C10_2 C11_2 N12_2 -7.0(11) . . . . ?
C10A_2 C10_2 C11_2 N12_2 175.6(9) . . . . ?
N9_2 C10_2 C11_2 C11A_2 168.7(9) . . . . ?
C10A_2 C10_2 C11_2 C11A_2 -8.6(14) . . . . ?
C10_2 C11_2 N12_2 O13_2 -179.1(8) . . . . ?
C11A_2 C11_2 N12_2 O13_2 5.1(14) . . . . ?
C10_2 C11_2 N12_2 Fe2 5.4(11) . . . . ?
C11A_2 C11_2 N12_2 Fe2 -170.4(8) . . . . ?
C11_2 N12_2 O13_2 B14_2 -160.9(8) . . . . ?
Fe2 N12_2 O13_2 B14_2 14.6(11) . . . . ?
N12_2 O13_2 B14_2 O20_2 50.9(10) . . . . ?
N12_2 O13_2 B14_2 O26_2 -71.7(9) . . . . ?
N12_2 O13_2 B14_2 C27_2 170.3(7) . . . . ?
O21_2 B7_2 O15_2 N16_2 -70.6(10) . . . . ?
O8_2 B7_2 O15_2 N16_2 52.7(10) . . . . ?
C1_2 B7_2 O15_2 N16_2 168.9(7) . . . . ?
B7_2 O15_2 N16_2 C17_2 -160.8(10) . . . . ?
B7_2 O15_2 N16_2 Fe2 15.4(11) . . . . ?
O15_2 N16_2 C17_2 C18_2 -179.8(9) . . . . ?
Fe2 N16_2 C17_2 C18_2 3.9(11) . . . . ?
O15_2 N16_2 C17_2 C17A_2 2.9(16) . . . . ?
Fe2 N16_2 C17_2 C17A_2 -173.5(8) . . . . ?
N16_2 C17_2 C18_2 N19_2 -6.1(11) . . . . ?
C17A_2 C17_2 C18_2 N19_2 171.5(9) . . . . ?
N16_2 C17_2 C18_2 C18A_2 172.4(9) . . . . ?
C17A_2 C17_2 C18_2 C18A_2 -10.1(13) . . . . ?
C17_2 C18_2 N19_2 O20_2 -178.6(8) . . . . ?
C18A_2 C18_2 N19_2 O20_2 2.9(13) . . . . ?
C17_2 C18_2 N19_2 Fe2 5.8(10) . . . . ?
C18A_2 C18_2 N19_2 Fe2 -172.7(7) . . . . ?
C18_2 N19_2 O20_2 B14_2 -159.0(9) . . . . ?
Fe2 N19_2 O20_2 B14_2 16.5(13) . . . . ?
O26_2 B14_2 O20_2 N19_2 50.4(11) . . . . ?
O13_2 B14_2 O20_2 N19_2 -70.5(10) . . . . ?
C27_2 B14_2 O20_2 N19_2 174.6(8) . . . . ?
O15_2 B7_2 O21_2 N22_2 51.3(11) . . . . ?
O8_2 B7_2 O21_2 N22_2 -72.9(12) . . . . ?
C1_2 B7_2 O21_2 N22_2 170.6(9) . . . . ?
B7_2 O21_2 N22_2 C23_2 -156.4(11) . . . . ?
B7_2 O21_2 N22_2 Fe2 19.6(13) . . . . ?
O21_2 N22_2 C23_2 C24_2 -174.7(10) . . . . ?
Fe2 N22_2 C23_2 C24_2 9.3(13) . . . . ?
O21_2 N22_2 C23_2 C23A_2 4.9(17) . . . . ?
Fe2 N22_2 C23_2 C23A_2 -171.1(10) . . . . ?
N22_2 C23_2 C24_2 N25_2 -5.4(13) . . . . ?
C23A_2 C23_2 C24_2 N25_2 175.0(10) . . . . ?
N22_2 C23_2 C24_2 C24A_2 172.4(12) . . . . ?
C23A_2 C23_2 C24_2 C24A_2 -7.2(16) . . . . ?
C23_2 C24_2 N25_2 O26_2 -176.2(9) . . . . ?
C24A_2 C24_2 N25_2 O26_2 6.1(16) . . . . ?
C23_2 C24_2 N25_2 Fe2 -0.4(12) . . . . ?
C24A_2 C24_2 N25_2 Fe2 -178.1(10) . . . . ?
C24_2 N25_2 O26_2 B14_2 -169.6(9) . . . . ?
Fe2 N25_2 O26_2 B14_2 14.6(12) . . . . ?
O20_2 B14_2 O26_2 N25_2 -66.6(11) . . . . ?
O13_2 B14_2 O26_2 N25_2 55.9(10) . . . . ?
C27_2 B14_2 O26_2 N25_2 169.2(8) . . . . ?
O20_2 B14_2 C27_2 C32_2 49.5(12) . . . . ?
O26_2 B14_2 C27_2 C32_2 173.9(9) . . . . ?
O13_2 B14_2 C27_2 C32_2 -70.0(10) . . . . ?
O20_2 B14_2 C27_2 C28_2 -131.6(9) . . . . ?
O26_2 B14_2 C27_2 C28_2 -7.2(13) . . . . ?
O13_2 B14_2 C27_2 C28_2 108.9(9) . . . . ?
C32_2 C27_2 C28_2 N29_2 -0.3(11) . . . . ?
B14_2 C27_2 C28_2 N29_2 -179.3(8) . . . . ?
C27_2 C28_2 N29_2 C30_2 1.7(11) . . . . ?
C27_2 C28_2 N29_2 Pd3 177.9(6) . . . . ?
C28_2 N29_2 C30_2 C31_2 0.8(12) . . . . ?
Pd3 N29_2 C30_2 C31_2 -175.8(7) . . . . ?
N29_2 C30_2 C31_2 C32_2 -4.4(13) . . . . ?
C28_2 C27_2 C32_2 C31_2 -3.6(13) . . . . ?
B14_2 C27_2 C32_2 C31_2 175.4(9) . . . . ?
C30_2 C31_2 C32_2 C27_2 5.9(14) . . . . ?
C6_3 C1_3 C2_3 N3_3 1.8(13) . . . . ?
B7_3 C1_3 C2_3 N3_3 -177.5(10) . . . . ?
C1_3 C2_3 N3_3 C4_3 -4.7(13) . . . . ?
C1_3 C2_3 N3_3 Pd2 178.2(7) . . . . ?
C2_3 N3_3 C4_3 C5_3 4.7(13) . . . . ?
Pd2 N3_3 C4_3 C5_3 -178.3(8) . . . . ?
N3_3 C4_3 C5_3 C6_3 -2.1(15) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.8(16) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.0(14) . . . . ?
B7_3 C1_3 C6_3 C5_3 -179.8(11) . . . . ?
C2_3 C1_3 B7_3 O15_3 -70.1(13) . . . . ?
C6_3 C1_3 B7_3 O15_3 110.7(11) . . . . ?
C2_3 C1_3 B7_3 O21_3 161.2(10) . . . . ?
C6_3 C1_3 B7_3 O21_3 -17.9(15) . . . . ?
C2_3 C1_3 B7_3 O8_3 47.3(14) . . . . ?
C6_3 C1_3 B7_3 O8_3 -131.9(11) . . . . ?
O15_3 B7_3 O8_3 N9_3 -67.7(12) . . . . ?
O21_3 B7_3 O8_3 N9_3 57.4(12) . . . . ?
C1_3 B7_3 O8_3 N9_3 174.1(9) . . . . ?
B7_3 O8_3 N9_3 C10_3 -165.7(11) . . . . ?
B7_3 O8_3 N9_3 Fe3 10.7(14) . . . . ?
O8_3 N9_3 C10_3 C11_3 179.6(10) . . . . ?
Fe3 N9_3 C10_3 C11_3 3.3(13) . . . . ?
O8_3 N9_3 C10_3 C10A_3 1.8(18) . . . . ?
Fe3 N9_3 C10_3 C10A_3 -174.5(10) . . . . ?
N9_3 C10_3 C11_3 N12_3 -4.9(13) . . . . ?
C10A_3 C10_3 C11_3 N12_3 173.1(11) . . . . ?
N9_3 C10_3 C11_3 C11A_3 172.0(11) . . . . ?
C10A_3 C10_3 C11_3 C11A_3 -10.0(17) . . . . ?
C11A_3 C11_3 N12_3 O13_3 2.3(16) . . . . ?
C10_3 C11_3 N12_3 O13_3 178.9(9) . . . . ?
C11A_3 C11_3 N12_3 Fe3 -171.8(10) . . . . ?
C10_3 C11_3 N12_3 Fe3 4.9(12) . . . . ?
C11_3 N12_3 O13_3 B14_3 -164.1(10) . . . . ?
Fe3 N12_3 O13_3 B14_3 9.7(13) . . . . ?
N12_3 O13_3 B14_3 O26_3 -66.5(10) . . . . ?
N12_3 O13_3 B14_3 O20_3 62.5(10) . . . . ?
N12_3 O13_3 B14_3 C27_3 178.4(9) . . . . ?
O21_3 B7_3 O15_3 N16_3 -64.5(13) . . . . ?
O8_3 B7_3 O15_3 N16_3 53.5(12) . . . . ?
C1_3 B7_3 O15_3 N16_3 170.9(9) . . . . ?
B7_3 O15_3 N16_3 C17_3 -165.5(10) . . . . ?
B7_3 O15_3 N16_3 Fe3 13.9(13) . . . . ?
O15_3 N16_3 C17_3 C17A_3 2.8(15) . . . . ?
Fe3 N16_3 C17_3 C17A_3 -176.6(8) . . . . ?
O15_3 N16_3 C17_3 C18_3 179.4(9) . . . . ?
Fe3 N16_3 C17_3 C18_3 0.1(11) . . . . ?
N16_3 C17_3 C18_3 N19_3 -5.4(12) . . . . ?
C17A_3 C17_3 C18_3 N19_3 171.6(9) . . . . ?
N16_3 C17_3 C18_3 C18A_3 177.3(11) . . . . ?
C17A_3 C17_3 C18_3 C18A_3 -5.8(15) . . . . ?
C18A_3 C18_3 N19_3 O20_3 -1.7(15) . . . . ?
C17_3 C18_3 N19_3 O20_3 -179.1(8) . . . . ?
C18A_3 C18_3 N19_3 Fe3 -174.3(9) . . . . ?
C17_3 C18_3 N19_3 Fe3 8.2(11) . . . . ?
C18_3 N19_3 O20_3 B14_3 -153.3(10) . . . . ?
Fe3 N19_3 O20_3 B14_3 18.9(11) . . . . ?
O26_3 B14_3 O20_3 N19_3 41.6(12) . . . . ?
O13_3 B14_3 O20_3 N19_3 -77.7(9) . . . . ?
C27_3 B14_3 O20_3 N19_3 166.5(8) . . . . ?
O15_3 B7_3 O21_3 N22_3 47.2(15) . . . . ?
O8_3 B7_3 O21_3 N22_3 -72.4(13) . . . . ?
C1_3 B7_3 O21_3 N22_3 171.7(10) . . . . ?
B7_3 O21_3 N22_3 C23_3 -154.4(12) . . . . ?
B7_3 O21_3 N22_3 Fe3 16.2(16) . . . . ?
O21_3 N22_3 C23_3 C24_3 -178.5(11) . . . . ?
Fe3 N22_3 C23_3 C24_3 11.3(14) . . . . ?
O21_3 N22_3 C23_3 C23A_3 0.5(18) . . . . ?
Fe3 N22_3 C23_3 C23A_3 -169.7(10) . . . . ?
N22_3 C23_3 C24_3 N25_3 -7.6(13) . . . . ?
C23A_3 C23_3 C24_3 N25_3 173.4(11) . . . . ?
N22_3 C23_3 C24_3 C24A_3 171.7(11) . . . . ?
C23A_3 C23_3 C24_3 C24A_3 -7.3(17) . . . . ?
C23_3 C24_3 N25_3 O26_3 179.7(9) . . . . ?
C24A_3 C24_3 N25_3 O26_3 0.4(15) . . . . ?
C23_3 C24_3 N25_3 Fe3 1.7(12) . . . . ?
C24A_3 C24_3 N25_3 Fe3 -177.6(9) . . . . ?
C24_3 N25_3 O26_3 B14_3 -169.5(10) . . . . ?
Fe3 N25_3 O26_3 B14_3 8.5(13) . . . . ?
O13_3 B14_3 O26_3 N25_3 58.0(12) . . . . ?
O20_3 B14_3 O26_3 N25_3 -58.5(14) . . . . ?
C27_3 B14_3 O26_3 N25_3 175.1(9) . . . . ?
O26_3 B14_3 C27_3 C28_3 84.6(12) . . . . ?
O13_3 B14_3 C27_3 C28_3 -159.5(9) . . . . ?
O20_3 B14_3 C27_3 C28_3 -48.7(13) . . . . ?
O26_3 B14_3 C27_3 C32_3 -88.8(12) . . . . ?
O13_3 B14_3 C27_3 C32_3 27.1(14) . . . . ?
O20_3 B14_3 C27_3 C32_3 137.9(10) . . . . ?
C32_3 C27_3 C28_3 N29_3 0.8(13) . . . . ?
B14_3 C27_3 C28_3 N29_3 -173.1(9) . . . . ?
C27_3 C28_3 N29_3 C30_3 -1.2(13) . . . . ?
C27_3 C28_3 N29_3 Pd2 -177.6(7) . . . 5_655 ?
C28_3 N29_3 C30_3 C31_3 -1.5(13) . . . . ?
Pd2 N29_3 C30_3 C31_3 174.9(8) 5_655 . . . ?
N29_3 C30_3 C31_3 C32_3 4.5(16) . . . . ?
C30_3 C31_3 C32_3 C27_3 -4.9(16) . . . . ?
C28_3 C27_3 C32_3 C31_3 2.3(14) . . . . ?
B14_3 C27_3 C32_3 C31_3 176.1(11) . . . . ?
C6_4 C1_4 C2_4 N3_4 -2.4(15) . . . . ?
B7_4 C1_4 C2_4 N3_4 175.4(13) . . . . ?
C1_4 C2_4 N3_4 C4_4 3.3(16) . . . . ?
C1_4 C2_4 N3_4 Pd4 177.6(9) . . . . ?
C2_4 N3_4 C4_4 C5_4 -2.4(15) . . . . ?
Pd4 N3_4 C4_4 C5_4 -177.1(8) . . . . ?
N3_4 C4_4 C5_4 C6_4 1.0(15) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.1(16) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.7(15) . . . . ?
B7_4 C1_4 C6_4 C5_4 -177.0(13) . . . . ?
C2_4 C1_4 B7_4 O15_4 152.1(12) . . . . ?
C6_4 C1_4 B7_4 O15_4 -30.4(17) . . . . ?
C2_4 C1_4 B7_4 O8_4 -88.1(14) . . . . ?
C6_4 C1_4 B7_4 O8_4 89.4(15) . . . . ?
C2_4 C1_4 B7_4 O21_4 31.9(18) . . . . ?
C6_4 C1_4 B7_4 O21_4 -150.6(13) . . . . ?
O15_4 B7_4 O8_4 N9_4 -57.1(15) . . . . ?
O21_4 B7_4 O8_4 N9_4 63.6(16) . . . . ?
C1_4 B7_4 O8_4 N9_4 -177.6(11) . . . . ?
B7_4 O8_4 N9_4 C10_4 172.0(14) . . . . ?
B7_4 O8_4 N9_4 Fe4 -9.8(18) . . . . ?
O8_4 N9_4 C10_4 C11_4 177.4(13) . . . . ?
Fe4 N9_4 C10_4 C11_4 -0.8(15) . . . . ?
O8_4 N9_4 C10_4 C10A_4 0(2) . . . . ?
Fe4 N9_4 C10_4 C10A_4 -177.7(11) . . . . ?
N9_4 C10_4 C11_4 N12_4 6.4(15) . . . . ?
C10A_4 C10_4 C11_4 N12_4 -176.8(13) . . . . ?
N9_4 C10_4 C11_4 C11A_4 -178.0(13) . . . . ?
C10A_4 C10_4 C11_4 C11A_4 -1(2) . . . . ?
C11A_4 C11_4 N12_4 O13_4 2.2(19) . . . . ?
C10_4 C11_4 N12_4 O13_4 177.2(12) . . . . ?
C11A_4 C11_4 N12_4 Fe4 174.2(12) . . . . ?
C10_4 C11_4 N12_4 Fe4 -10.7(15) . . . . ?
N22_4 Fe4 N12_4 C11_4 -59.2(15) . . . . ?
N25_4 Fe4 N12_4 C11_4 -125.4(12) . . . . ?
N16_4 Fe4 N12_4 C11_4 81.0(13) . . . . ?
N9_4 Fe4 N12_4 C11_4 8.5(11) . . . . ?
N19_4 Fe4 N12_4 C11_4 151.5(12) . . . . ?
N22_4 Fe4 N12_4 O13_4 111.9(11) . . . . ?
N25_4 Fe4 N12_4 O13_4 45.7(12) . . . . ?
N16_4 Fe4 N12_4 O13_4 -108.0(12) . . . . ?
N19_4 Fe4 N12_4 O13_4 -37.4(12) . . . . ?
C11_4 N12_4 O13_4 B14_4 161.2(13) . . . . ?
Fe4 N12_4 O13_4 B14_4 -11.1(18) . . . . ?
N12_4 O13_4 B14_4 O20_4 66.2(16) . . . . ?
N12_4 O13_4 B14_4 O26_4 -50.1(17) . . . . ?
N12_4 O13_4 B14_4 C27_4 -172.4(12) . . . . ?
O8_4 B7_4 O15_4 N16_4 67.2(13) . . . . ?
O21_4 B7_4 O15_4 N16_4 -54.7(15) . . . . ?
C1_4 B7_4 O15_4 N16_4 -174.9(11) . . . . ?
B7_4 O15_4 N16_4 C17_4 166.9(13) . . . . ?
B7_4 O15_4 N16_4 Fe4 -10.7(16) . . . . ?
O15_4 N16_4 C17_4 C17A_4 -2.9(17) . . . . ?
Fe4 N16_4 C17_4 C17A_4 174.8(11) . . . . ?
O15_4 N16_4 C17_4 C18_4 176.5(11) . . . . ?
Fe4 N16_4 C17_4 C18_4 -5.8(14) . . . . ?
N16_4 C17_4 C18_4 N19_4 6.8(15) . . . . ?
C17A_4 C17_4 C18_4 N19_4 -173.8(14) . . . . ?
N16_4 C17_4 C18_4 C18A_4 -173.7(13) . . . . ?
C17A_4 C17_4 C18_4 C18A_4 6(2) . . . . ?
C17_4 C18_4 N19_4 O20_4 175.8(12) . . . . ?
C18A_4 C18_4 N19_4 O20_4 -4(2) . . . . ?
C17_4 C18_4 N19_4 Fe4 -5.1(15) . . . . ?
C18A_4 C18_4 N19_4 Fe4 175.4(11) . . . . ?
C18_4 N19_4 O20_4 B14_4 166.7(14) . . . . ?
Fe4 N19_4 O20_4 B14_4 -12.4(18) . . . . ?
O26_4 B14_4 O20_4 N19_4 70.1(15) . . . . ?
O13_4 B14_4 O20_4 N19_4 -50.5(16) . . . . ?
C27_4 B14_4 O20_4 N19_4 -172.9(11) . . . . ?
O15_4 B7_4 O21_4 N22_4 67.3(18) . . . . ?
O8_4 B7_4 O21_4 N22_4 -53.9(18) . . . . ?
C1_4 B7_4 O21_4 N22_4 -171.2(13) . . . . ?
B7_4 O21_4 N22_4 C23_4 170.7(15) . . . . ?
B7_4 O21_4 N22_4 Fe4 -8(2) . . . . ?
O21_4 N22_4 C23_4 C24_4 177.9(16) . . . . ?
Fe4 N22_4 C23_4 C24_4 -3.4(19) . . . . ?
O21_4 N22_4 C23_4 C23A_4 -2(2) . . . . ?
Fe4 N22_4 C23_4 C23A_4 176.8(15) . . . . ?
N22_4 C23_4 C24_4 N25_4 5.0(19) . . . . ?
C23A_4 C23_4 C24_4 N25_4 -175.2(16) . . . . ?
N22_4 C23_4 C24_4 C24A_4 -175.0(17) . . . . ?
C23A_4 C23_4 C24_4 C24A_4 5(2) . . . . ?
C23_4 C24_4 N25_4 O26_4 177.9(15) . . . . ?
C24A_4 C24_4 N25_4 O26_4 -2(2) . . . . ?
C23_4 C24_4 N25_4 Fe4 -4.9(17) . . . . ?
C24A_4 C24_4 N25_4 Fe4 175.2(14) . . . . ?
C24_4 N25_4 O26_4 B14_4 167.8(14) . . . . ?
Fe4 N25_4 O26_4 B14_4 -9.4(19) . . . . ?
O20_4 B14_4 O26_4 N25_4 -58.2(15) . . . . ?
O13_4 B14_4 O26_4 N25_4 59.4(17) . . . . ?
C27_4 B14_4 O26_4 N25_4 -176.5(12) . . . . ?
O20_4 B14_4 C27_4 C28_4 -41.4(16) . . . . ?
O26_4 B14_4 C27_4 C28_4 73.9(16) . . . . ?
O13_4 B14_4 C27_4 C28_4 -161.5(12) . . . . ?
O20_4 B14_4 C27_4 C32_4 139.9(13) . . . . ?
O26_4 B14_4 C27_4 C32_4 -104.8(14) . . . . ?
O13_4 B14_4 C27_4 C32_4 19.8(18) . . . . ?
C32_4 C27_4 C28_4 N29_4 -0.7(15) . . . . ?
B14_4 C27_4 C28_4 N29_4 -179.5(12) . . . . ?
C27_4 C28_4 N29_4 C30_4 -0.4(15) . . . . ?
C27_4 C28_4 N29_4 Pd4 179.5(8) . . . 91_466 ?
C28_4 N29_4 C30_4 C31_4 0.9(16) . . . . ?
Pd4 N29_4 C30_4 C31_4 -178.9(9) 91_466 . . . ?
N29_4 C30_4 C31_4 C32_4 -0.4(17) . . . . ?
C30_4 C31_4 C32_4 C27_4 -0.7(17) . . . . ?
C28_4 C27_4 C32_4 C31_4 1.2(15) . . . . ?
B14_4 C27_4 C32_4 C31_4 179.9(13) . . . . ?
C4_21b O1_21b C2_21b C3_21b 172(2) . . . . ?
C2_21b O1_21b C4_21b C5_21b -180(3) . . . . ?

_refine_diff_density_max         3.178
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.118


_database_code_depnum_ccdc_archive 'CCDC 1024737'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cage5

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C264 H312 B24 Fe12 N96 O72 Pd6, 14(C7 H8), 10(N O3), 12(C2 H3 N), 4(O)'
_chemical_formula_sum            'C193 H230 B12 Fe6 N59 O53 Pd3'
_chemical_formula_weight         5008.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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                   24.070(5)
_cell_length_b                   25.090(5)
_cell_length_c                   26.260(5)
_cell_angle_alpha                111.25(3)
_cell_angle_beta                 101.84(3)
_cell_angle_gamma                110.60(3)
_cell_volume                     12790(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    877170
_cell_measurement_theta_min      0.905
_cell_measurement_theta_max      28.755

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             5158
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.715
_diffrn_radiation_type           synchrotron
_diffrn_source                   
'Swiss Norwegian beamline @ ESRF, Grenoble, France'
_diffrn_measurement_device_type  
'Pilatus 2M, Dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            877170
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.905
_diffrn_reflns_theta_max         28.755
_diffrn_reflns_theta_full        25.077
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             60736
_reflns_number_gt                57514
_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       'Pylatus software (Dyadkin 2013)'
_computing_cell_refinement       
'XDS (Kabsch 2013) and autoPROC (Vonrhein 2013)'
_computing_data_reduction        
'XDS (Kabsch 2013) and autoPROC (Vonrhein 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_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)+(0.0928P)²+26.2909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         60736
_refine_ls_number_parameters     3304
_refine_ls_number_restraints     9072
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.006
_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
Pd1 Pd 1.15304(2) 0.98633(2) 0.92887(2) 0.02340(5) Uani 1 1 d . . . . .
Pd2 Pd 0.49518(2) 0.70523(2) 0.42842(2) 0.02649(5) Uani 1 1 d . . . . .
Pd3 Pd 1.00731(2) 0.54560(2) 0.26070(2) 0.02426(5) Uani 1 1 d . . . . .
Fe1_1 Fe 1.30491(2) 0.90157(2) 0.40888(2) 0.02916(9) Uani 1 1 d . . . . .
C1_1 C 1.41670(14) 1.10273(13) 0.42872(12) 0.0345(6) Uani 1 1 d D U . . .
C2_1 C 1.43924(13) 1.15806(13) 0.48213(12) 0.0310(6) Uani 1 1 d D U . . .
H2_1 H 1.4276 1.1533 0.5133 0.037 Uiso 1 1 calc R U . . .
N3_1 N 1.47644(12) 1.21761(12) 0.49189(11) 0.0305(5) Uani 1 1 d D U . . .
C4_1 C 1.49349(15) 1.22499(16) 0.44832(14) 0.0355(6) Uani 1 1 d D U . . .
H4_1 H 1.5212 1.2671 0.4557 0.043 Uiso 1 1 calc R U . . .
C5_1 C 1.47209(17) 1.17339(16) 0.39319(15) 0.0414(7) Uani 1 1 d D U . . .
H5_1 H 1.4838 1.1798 0.3627 0.050 Uiso 1 1 calc R U . . .
C6_1 C 1.43296(17) 1.11177(16) 0.38346(15) 0.0400(7) Uani 1 1 d D U . . .
H6_1 H 1.4172 1.0756 0.3457 0.048 Uiso 1 1 calc R U . . .
B7_1 B 1.37663(17) 1.03318(17) 0.42217(16) 0.0347(7) Uani 1 1 d D U . . .
O8_1 O 1.40416(11) 1.03426(11) 0.47942(10) 0.0362(5) Uani 1 1 d D U . . .
N9_1 N 1.37904(12) 0.97389(13) 0.47491(12) 0.0329(5) Uani 1 1 d D U . . .
C10_1 C 1.41352(14) 0.96427(15) 0.51248(13) 0.0322(6) Uani 1 1 d D U . . .
C11_1 C 1.38491(14) 0.89656(15) 0.49854(13) 0.0325(6) Uani 1 1 d D U . . .
N12_1 N 1.33567(12) 0.86090(12) 0.44819(11) 0.0303(5) Uani 1 1 d D U . . .
O13_1 O 1.30195(10) 0.79641(11) 0.43233(10) 0.0332(4) Uani 1 1 d D U . . .
B14_1 B 1.23277(16) 0.76928(17) 0.39505(16) 0.0325(6) Uani 1 1 d D U . . .
O15_1 O 1.38464(10) 0.98605(11) 0.37355(10) 0.0344(4) Uani 1 1 d D U . . .
N16_1 N 1.34506(12) 0.92331(12) 0.35890(11) 0.0309(5) Uani 1 1 d D U . . .
C17_1 C 1.32627(14) 0.87971(15) 0.30429(13) 0.0316(6) Uani 1 1 d D U . . .
C18_1 C 1.28009(14) 0.81718(15) 0.29292(13) 0.0317(6) Uani 1 1 d D U . . .
N19_1 N 1.26364(11) 0.82145(12) 0.33812(11) 0.0302(5) Uani 1 1 d D U . . .
O20_1 O 1.22535(10) 0.76396(10) 0.33513(10) 0.0329(4) Uani 1 1 d D U . . .
O21_1 O 1.30819(11) 1.01781(11) 0.40838(11) 0.0369(5) Uani 1 1 d D U . . .
N22_1 N 1.27380(13) 0.96209(13) 0.41077(13) 0.0353(5) Uani 1 1 d D U . . .
C23_1 C 1.22526(16) 0.95871(16) 0.42612(17) 0.0416(7) Uani 1 1 d D U . . .
C24_1 C 1.19624(16) 0.90031(17) 0.43163(18) 0.0432(7) Uani 1 1 d D U . . .
N25_1 N 1.23033(13) 0.86992(13) 0.42644(13) 0.0351(5) Uani 1 1 d D U . . .
O26_1 O 1.20550(11) 0.81080(10) 0.42497(11) 0.0349(5) Uani 1 1 d D U . . .
C27_1 C 1.19413(12) 0.69756(14) 0.38369(12) 0.0318(6) Uani 1 1 d D U . . .
C28_1 C 1.13185(12) 0.65940(13) 0.34094(12) 0.0267(5) Uani 1 1 d D U . . .
H28_1 H 1.1130 0.6792 0.3235 0.032 Uiso 1 1 calc R U . . .
N29_1 N 1.09736(11) 0.59652(12) 0.32323(10) 0.0277(5) Uani 1 1 d D U . . .
C30_1 C 1.12310(14) 0.56790(14) 0.34782(13) 0.0290(5) Uani 1 1 d D U . . .
H30_1 H 1.0992 0.5229 0.3344 0.035 Uiso 1 1 calc R U . . .
C31_1 C 1.18377(14) 0.60247(15) 0.39233(14) 0.0333(6) Uani 1 1 d D U . . .
H31_1 H 1.2007 0.5818 0.4102 0.040 Uiso 1 1 calc R U . . .
C32_1 C 1.21930(14) 0.66753(15) 0.41025(14) 0.0327(6) Uani 1 1 d D U . . .
H32_1 H 1.2609 0.6918 0.4407 0.039 Uiso 1 1 calc R U . . .
C10A_1 C 1.47506(15) 1.01634(17) 0.56276(14) 0.0391(7) Uani 1 1 d D U . . .
H10A_1 H 1.5016 0.9972 0.5737 0.059 Uiso 1 1 calc R U . . .
H10B_1 H 1.4659 1.0385 0.5967 0.059 Uiso 1 1 calc R U . . .
H10C_1 H 1.4981 1.0475 0.5509 0.059 Uiso 1 1 calc R U . . .
C11A_1 C 1.40773(16) 0.87096(17) 0.53706(15) 0.0385(7) Uani 1 1 d D U . . .
H11A_1 H 1.3866 0.8731 0.5654 0.058 Uiso 1 1 calc R U . . .
H11B_1 H 1.4543 0.8970 0.5585 0.058 Uiso 1 1 calc R U . . .
H11C_1 H 1.3972 0.8259 0.5126 0.058 Uiso 1 1 calc R U . . .
C17A_1 C 1.35070(16) 0.89540(17) 0.26100(15) 0.0381(7) Uani 1 1 d D U . . .
H17A_1 H 1.3276 0.8573 0.2218 0.057 Uiso 1 1 calc R U . . .
H17B_1 H 1.3967 0.9081 0.2735 0.057 Uiso 1 1 calc R U . . .
H17C_1 H 1.3439 0.9311 0.2593 0.057 Uiso 1 1 calc R U . . .
C18A_1 C 1.25508(17) 0.75464(16) 0.23819(14) 0.0387(7) Uani 1 1 d D U . . .
H18A_1 H 1.2084 0.7360 0.2191 0.058 Uiso 1 1 calc R U . . .
H18B_1 H 1.2652 0.7245 0.2486 0.058 Uiso 1 1 calc R U . . .
H18C_1 H 1.2752 0.7624 0.2110 0.058 Uiso 1 1 calc R U . . .
C23A_1 C 1.2026(2) 1.0087(2) 0.4376(3) 0.0603(11) Uani 1 1 d D U . . .
H23A_1 H 1.1740 1.0006 0.4001 0.090 Uiso 1 1 calc R U . . .
H23B_1 H 1.2396 1.0518 0.4563 0.090 Uiso 1 1 calc R U . . .
H23C_1 H 1.1793 1.0066 0.4639 0.090 Uiso 1 1 calc R U . . .
C24A_1 C 1.1348(2) 0.8782(2) 0.4415(3) 0.0617(12) Uani 1 1 d D U . . .
H24A_1 H 1.1059 0.8900 0.4214 0.092 Uiso 1 1 calc R U . . .
H24B_1 H 1.1440 0.8990 0.4839 0.092 Uiso 1 1 calc R U . . .
H24C_1 H 1.1145 0.8311 0.4256 0.092 Uiso 1 1 calc R U . . .
C1_2 C 0.94110(16) 0.89658(16) 0.03142(13) 0.0359(6) Uani 1 1 d D U . . .
C17_2 C 0.9370(2) 0.8142(2) 0.16817(17) 0.0502(9) Uani 1 1 d D U . . .
Fe2_2 Fe 0.99488(2) 0.76663(2) 0.09381(2) 0.02944(9) Uani 1 1 d . . . . .
C2_2 C 0.91138(14) 0.93178(14) 0.05597(12) 0.0289(5) Uani 1 1 d D U . . .
H2_2 H 0.9050 0.9325 0.0907 0.035 Uiso 1 1 calc R U . . .
N3_2 N 0.89125(12) 0.96480(12) 0.03315(10) 0.0276(5) Uani 1 1 d D U . . .
C4_2 C 0.8997(2) 0.9643(2) -0.01575(15) 0.0439(8) Uani 1 1 d D U . . .
H4_2 H 0.8852 0.9874 -0.0320 0.053 Uiso 1 1 calc R U . . .
C5_2 C 0.9292(3) 0.9310(2) -0.04316(18) 0.0607(11) Uani 1 1 d D U . . .
H5_2 H 0.9351 0.9311 -0.0778 0.073 Uiso 1 1 calc R U . . .
C6_2 C 0.9500(2) 0.8975(2) -0.01911(17) 0.0550(10) Uani 1 1 d D U . . .
H6_2 H 0.9707 0.8747 -0.0373 0.066 Uiso 1 1 calc R U . . .
B7_2 B 0.9608(2) 0.85332(19) 0.05572(16) 0.0359(7) Uani 1 1 d D U . . .
O8_2 O 0.91175(12) 0.78470(12) 0.01236(10) 0.0392(5) Uani 1 1 d D U . . .
N9_2 N 0.93064(14) 0.74194(14) 0.02173(12) 0.0346(5) Uani 1 1 d D U . . .
C10_2 C 0.91239(15) 0.68768(15) -0.02453(13) 0.0329(6) Uani 1 1 d D U . . .
C11_2 C 0.93859(15) 0.64897(15) -0.00936(13) 0.0323(6) Uani 1 1 d D U . . .
N12_2 N 0.98044(13) 0.68162(13) 0.04478(11) 0.0323(5) Uani 1 1 d D U . . .
O13_2 O 1.00484(11) 0.64826(11) 0.06605(10) 0.0345(5) Uani 1 1 d D U . . .
B14_2 B 1.02875(18) 0.67959(18) 0.13167(16) 0.0333(6) Uani 1 1 d D U . . .
O15_2 O 0.95800(14) 0.86873(13) 0.11511(11) 0.0437(6) Uani 1 1 d D U . . .
N16_2 N 0.96351(16) 0.82357(15) 0.13149(12) 0.0402(6) Uani 1 1 d D U . . .
C18_2 C 0.9410(2) 0.7614(2) 0.17770(18) 0.0524(9) Uani 1 1 d D U . . .
N19_2 N 0.96466(16) 0.73326(16) 0.14340(13) 0.0413(6) Uani 1 1 d D U . . .
O20_2 O 0.97727(13) 0.68702(13) 0.15215(11) 0.0413(5) Uani 1 1 d D U . . .
O21_2 O 1.02532(12) 0.86501(12) 0.05656(11) 0.0389(5) Uani 1 1 d D U . . .
N22_2 N 1.04855(13) 0.83366(14) 0.08189(12) 0.0351(5) Uani 1 1 d D U . . .
C23_2 C 1.11051(16) 0.85897(16) 0.10649(15) 0.0376(7) Uani 1 1 d D U . . .
C24_2 C 1.12746(16) 0.82366(17) 0.13518(16) 0.0416(7) Uani 1 1 d D U . . .
N25_2 N 1.07762(14) 0.78213(13) 0.13628(12) 0.0358(6) Uani 1 1 d D U . . .
O26_2 O 1.08751(12) 0.74241(12) 0.15801(10) 0.0384(5) Uani 1 1 d D U . . .
C27_2 C 1.04905(14) 0.63397(14) 0.15185(12) 0.0308(6) Uani 1 1 d D U . . .
C28_2 C 1.02512(15) 0.61134(15) 0.18787(12) 0.0307(6) Uani 1 1 d D U . . .
H28_2 H 0.9953 0.6235 0.2009 0.037 Uiso 1 1 calc R U . . .
N29_2 N 1.04194(11) 0.57307(12) 0.20533(10) 0.0264(4) Uani 1 1 d D U . . .
C30_2 C 1.08413(14) 0.55561(14) 0.18768(13) 0.0289(5) Uani 1 1 d D U . . .
H30_2 H 1.0959 0.5285 0.1999 0.035 Uiso 1 1 calc R U . . .
C31_2 C 1.11104(15) 0.57601(15) 0.15205(13) 0.0316(6) Uani 1 1 d D U . . .
H31_2 H 1.1411 0.5635 0.1402 0.038 Uiso 1 1 calc R U . . .
C32_2 C 1.09299(15) 0.61507(15) 0.13419(13) 0.0329(6) Uani 1 1 d D U . . .
H32_2 H 1.1108 0.6292 0.1095 0.040 Uiso 1 1 calc R U . . .
C10A_2 C 0.86985(17) 0.66713(17) -0.08503(14) 0.0399(7) Uani 1 1 d D U . . .
H10A_2 H 0.8830 0.6424 -0.1141 0.060 Uiso 1 1 calc R U . . .
H10B_2 H 0.8732 0.7054 -0.0889 0.060 Uiso 1 1 calc R U . . .
H10C_2 H 0.8253 0.6400 -0.0920 0.060 Uiso 1 1 calc R U . . .
C11A_2 C 0.91928(18) 0.58068(17) -0.05100(15) 0.0424(7) Uani 1 1 d D U . . .
H11A_2 H 0.8759 0.5525 -0.0561 0.064 Uiso 1 1 calc R U . . .
H11B_2 H 0.9495 0.5675 -0.0350 0.064 Uiso 1 1 calc R U . . .
H11C_2 H 0.9197 0.5771 -0.0893 0.064 Uiso 1 1 calc R U . . .
C17A_2 C 0.9046(3) 0.8511(3) 0.1962(2) 0.0705(14) Uani 1 1 d D U . . .
H17A_2 H 0.8915 0.8701 0.1724 0.106 Uiso 1 1 calc R U . . .
H17B_2 H 0.9345 0.8856 0.2362 0.106 Uiso 1 1 calc R U . . .
H17C_2 H 0.8667 0.8217 0.1985 0.106 Uiso 1 1 calc R U . . .
C18A_2 C 0.9201(3) 0.7430(3) 0.2215(2) 0.0702(14) Uani 1 1 d D U . . .
H18A_2 H 0.8731 0.7192 0.2059 0.105 Uiso 1 1 calc R U . . .
H18B_2 H 0.9353 0.7822 0.2588 0.105 Uiso 1 1 calc R U . . .
H18C_2 H 0.9380 0.7156 0.2284 0.105 Uiso 1 1 calc R U . . .
C23A_2 C 1.15814(19) 0.91582(19) 0.1062(2) 0.0502(9) Uani 1 1 d D U . . .
H23A_2 H 1.1792 0.9015 0.0798 0.075 Uiso 1 1 calc R U . . .
H23B_2 H 1.1904 0.9463 0.1463 0.075 Uiso 1 1 calc R U . . .
H23C_2 H 1.1362 0.9371 0.0922 0.075 Uiso 1 1 calc R U . . .
C24A_2 C 1.19403(19) 0.8332(2) 0.1590(2) 0.0596(11) Uani 1 1 d D U . . .
H24A_2 H 1.1950 0.7923 0.1392 0.089 Uiso 1 1 calc R U . . .
H24B_2 H 1.2076 0.8477 0.2016 0.089 Uiso 1 1 calc R U . . .
H24C_2 H 1.2233 0.8659 0.1520 0.089 Uiso 1 1 calc R U . . .
C1_3 C 0.50026(14) 0.56734(14) 0.27809(12) 0.0337(6) Uani 1 1 d D U . . .
C2_3 C 0.51477(14) 0.61778(14) 0.33234(12) 0.0316(6) Uani 1 1 d D U . . .
H2_3 H 0.5585 0.6449 0.3585 0.038 Uiso 1 1 calc R U . . .
Fe3_3 Fe 0.65436(2) 0.52043(2) 0.22674(2) 0.03297(10) Uani 1 1 d . . . . .
N3_3 N 0.46943(11) 0.62990(12) 0.34943(11) 0.0288(5) Uani 1 1 d D U . . .
C4_3 C 0.40728(14) 0.59191(15) 0.31329(13) 0.0320(6) Uani 1 1 d D U . . .
H4_3 H 0.3754 0.5999 0.3258 0.038 Uiso 1 1 calc R U . . .
C5_3 C 0.38894(15) 0.54153(17) 0.25838(15) 0.0395(7) Uani 1 1 d D U . . .
H5_3 H 0.3449 0.5154 0.2330 0.047 Uiso 1 1 calc R U . . .
C6_3 C 0.43552(15) 0.52955(17) 0.24078(15) 0.0397(7) Uani 1 1 d D U . . .
H6_3 H 0.4233 0.4952 0.2028 0.048 Uiso 1 1 calc R U . . .
B7_3 B 0.55449(17) 0.55177(19) 0.26050(16) 0.0362(7) Uani 1 1 d D U . . .
O8_3 O 0.53656(12) 0.52899(14) 0.19627(11) 0.0435(6) Uani 1 1 d D U . . .
N9_3 N 0.58525(14) 0.52306(15) 0.17898(12) 0.0393(6) Uani 1 1 d D U . . .
C10_3 C 0.58834(17) 0.52938(19) 0.13245(15) 0.0434(7) Uani 1 1 d D U . . .
C11_3 C 0.64477(19) 0.5277(2) 0.12245(16) 0.0469(8) Uani 1 1 d D U . . .
N12_3 N 0.68142(15) 0.52608(16) 0.16527(14) 0.0430(6) Uani 1 1 d D U . . .
O13_3 O 0.73378(13) 0.51836(14) 0.15839(12) 0.0476(6) Uani 1 1 d D U . . .
B14_3 B 0.75447(18) 0.4893(2) 0.19360(18) 0.0425(8) Uani 1 1 d D U . . .
O15_3 O 0.61707(11) 0.61067(12) 0.29583(11) 0.0382(5) Uani 1 1 d D U . . .
N16_3 N 0.66710(12) 0.59883(13) 0.28786(12) 0.0337(5) Uani 1 1 d D U . . .
C17_3 C 0.72349(16) 0.63981(17) 0.32902(15) 0.0407(7) Uani 1 1 d D U . . .
C18_3 C 0.77072(16) 0.61758(18) 0.31934(16) 0.0470(8) Uani 1 1 d D U . . .
N19_3 N 0.74306(14) 0.55923(15) 0.27485(13) 0.0419(6) Uani 1 1 d D U . . .
O20_3 O 0.78320(12) 0.53501(14) 0.25797(11) 0.0469(6) Uani 1 1 d D U . . .
O21_3 O 0.55538(12) 0.49957(13) 0.27478(12) 0.0428(5) Uani 1 1 d D U . . .
N22_3 N 0.59488(14) 0.47686(14) 0.25427(14) 0.0394(6) Uani 1 1 d D U . . .
C23_3 C 0.58415(17) 0.41974(17) 0.24613(17) 0.0443(7) Uani 1 1 d D U . . .
C24_3 C 0.62476(18) 0.39887(18) 0.21909(18) 0.0465(8) Uani 1 1 d D U . . .
N25_3 N 0.65662(14) 0.44012(15) 0.20364(14) 0.0429(6) Uani 1 1 d D U . . .
O26_3 O 0.69982(12) 0.42796(13) 0.18069(12) 0.0467(6) Uani 1 1 d D U . . .
C27_3 C 0.80689(13) 0.47095(16) 0.17497(14) 0.0412(7) Uani 1 1 d D U . . .
C28_3 C 0.87163(12) 0.50903(14) 0.21075(13) 0.0308(6) Uani 1 1 d D U . . .
H28_3 H 0.8843 0.5477 0.2455 0.037 Uiso 1 1 calc R U . . .
N29_3 N 0.91724(12) 0.49375(13) 0.19856(11) 0.0303(5) Uani 1 1 d D U . . .
C30_3 C 0.90031(16) 0.43968(16) 0.14950(14) 0.0373(7) Uani 1 1 d D U . . .
H30_3 H 0.9327 0.4293 0.1406 0.045 Uiso 1 1 calc R U . . .
C31_3 C 0.83684(17) 0.39858(19) 0.11159(16) 0.0486(9) Uani 1 1 d D U . . .
H31_3 H 0.8255 0.3603 0.0771 0.058 Uiso 1 1 calc R U . . .
C32_3 C 0.79004(17) 0.4142(2) 0.12477(16) 0.0498(9) Uani 1 1 d D U . . .
H32_3 H 0.7462 0.3861 0.0995 0.060 Uiso 1 1 calc R U . . .
C10A_3 C 0.5396(2) 0.5378(3) 0.09493(19) 0.0596(11) Uani 1 1 d D U . . .
H10A_3 H 0.5615 0.5739 0.0878 0.089 Uiso 1 1 calc R U . . .
H10B_3 H 0.5116 0.5470 0.1153 0.089 Uiso 1 1 calc R U . . .
H10C_3 H 0.5137 0.4981 0.0571 0.089 Uiso 1 1 calc R U . . .
C11A_3 C 0.6590(3) 0.5289(3) 0.0700(2) 0.0647(12) Uani 1 1 d D U . . .
H11A_3 H 0.6920 0.5151 0.0663 0.097 Uiso 1 1 calc R U . . .
H11B_3 H 0.6745 0.5729 0.0751 0.097 Uiso 1 1 calc R U . . .
H11C_3 H 0.6198 0.4995 0.0342 0.097 Uiso 1 1 calc R U . . .
C17A_3 C 0.73773(19) 0.70082(19) 0.38058(17) 0.0492(9) Uani 1 1 d D U . . .
H17A_3 H 0.7335 0.7312 0.3669 0.074 Uiso 1 1 calc R U . . .
H17B_3 H 0.7816 0.7202 0.4089 0.074 Uiso 1 1 calc R U . . .
H17C_3 H 0.7074 0.6911 0.3998 0.074 Uiso 1 1 calc R U . . .
C18A_3 C 0.84124(19) 0.6562(2) 0.3537(2) 0.0681(14) Uani 1 1 d D U . . .
H18A_3 H 0.8609 0.6817 0.3356 0.102 Uiso 1 1 calc R U . . .
H18B_3 H 0.8596 0.6270 0.3537 0.102 Uiso 1 1 calc R U . . .
H18C_3 H 0.8496 0.6853 0.3945 0.102 Uiso 1 1 calc R U . . .
C23A_3 C 0.5338(2) 0.3778(2) 0.2595(3) 0.0626(12) Uani 1 1 d D U . . .
H23A_3 H 0.4968 0.3448 0.2227 0.094 Uiso 1 1 calc R U . . .
H23B_3 H 0.5202 0.4044 0.2864 0.094 Uiso 1 1 calc R U . . .
H23C_3 H 0.5515 0.3567 0.2781 0.094 Uiso 1 1 calc R U . . .
C24A_3 C 0.6299(2) 0.3391(2) 0.2109(2) 0.0598(11) Uani 1 1 d D U . . .
H24A_3 H 0.6003 0.3038 0.1712 0.090 Uiso 1 1 calc R U . . .
H24B_3 H 0.6189 0.3272 0.2405 0.090 Uiso 1 1 calc R U . . .
H24C_3 H 0.6740 0.3470 0.2156 0.090 Uiso 1 1 calc R U . . .
C1_4 C 1.18983(13) 0.85292(13) 0.80340(12) 0.0300(6) Uani 1 1 d D U . . .
C2_4 C 1.16593(13) 0.89249(13) 0.83236(11) 0.0272(5) Uani 1 1 d D U . . .
H2_4 H 1.1273 0.8894 0.8102 0.033 Uiso 1 1 calc R U . . .
N3_4 N 1.19492(11) 0.93502(12) 0.89039(10) 0.0273(5) Uani 1 1 d D U . . .
Fe4_4 Fe 1.07973(2) 0.69885(2) 0.60890(2) 0.02534(8) Uani 1 1 d . . . . .
C4_4 C 1.24930(15) 0.94055(16) 0.92268(13) 0.0361(7) Uani 1 1 d D U . . .
H4_4 H 1.2694 0.9706 0.9637 0.043 Uiso 1 1 calc R U . . .
C5_4 C 1.27681(17) 0.90346(19) 0.89764(15) 0.0474(9) Uani 1 1 d D U . . .
H5_4 H 1.3155 0.9078 0.9210 0.057 Uiso 1 1 calc R U . . .
C6_4 C 1.24685(16) 0.85972(17) 0.83771(14) 0.0420(8) Uani 1 1 d D U . . .
H6_4 H 1.2654 0.8341 0.8199 0.050 Uiso 1 1 calc R U . . .
B7_4 B 1.15078(16) 0.80028(16) 0.73536(13) 0.0298(6) Uani 1 1 d D U . . .
O8_4 O 1.08335(10) 0.76065(10) 0.72773(9) 0.0326(4) Uani 1 1 d D U . . .
N9_4 N 1.04999(12) 0.70726(12) 0.67218(10) 0.0292(5) Uani 1 1 d D U . . .
C10_4 C 1.00182(13) 0.65819(14) 0.66673(12) 0.0282(5) Uani 1 1 d D U . . .
C11_4 C 0.97481(13) 0.60339(14) 0.60797(12) 0.0277(5) Uani 1 1 d D U . . .
N12_4 N 1.00966(12) 0.61454(12) 0.57748(10) 0.0273(5) Uani 1 1 d D U . . .
O13_4 O 0.98636(10) 0.56793(10) 0.51971(9) 0.0305(4) Uani 1 1 d D U . . .
B14_4 B 1.00863(16) 0.59701(16) 0.48252(13) 0.0304(6) Uani 1 1 d D U . . .
O15_4 O 1.15038(11) 0.83332(10) 0.69857(9) 0.0336(4) Uani 1 1 d D U . . .
N16_4 N 1.10988(13) 0.78973(13) 0.64028(11) 0.0321(5) Uani 1 1 d D U . . .
C17_4 C 1.08153(16) 0.81107(15) 0.61064(14) 0.0362(6) Uani 1 1 d D U . . .
C18_4 C 1.03758(17) 0.75955(16) 0.55126(14) 0.0380(7) Uani 1 1 d D U . . .
N19_4 N 1.03000(13) 0.70353(12) 0.54556(11) 0.0315(5) Uani 1 1 d D U . . .
O20_4 O 0.99297(11) 0.65117(11) 0.49009(9) 0.0339(4) Uani 1 1 d D U . . .
O21_4 O 1.18341(11) 0.75957(11) 0.72134(9) 0.0327(4) Uani 1 1 d D U . . .
N22_4 N 1.15877(12) 0.71740(12) 0.66213(10) 0.0292(5) Uani 1 1 d D U . . .
C23_4 C 1.19667(14) 0.69729(15) 0.64199(13) 0.0320(6) Uani 1 1 d D U . . .
C24_4 C 1.16752(14) 0.65794(14) 0.57812(13) 0.0307(6) Uani 1 1 d D U . . .
N25_4 N 1.11412(12) 0.65854(12) 0.55670(10) 0.0291(5) Uani 1 1 d D U . . .
O26_4 O 1.07874(10) 0.61903(11) 0.49688(9) 0.0325(4) Uani 1 1 d D U . . .
C27_4 C 0.97466(13) 0.54338(13) 0.41471(11) 0.0287(5) Uani 1 1 d D U . . .
C28_4 C 0.99236(13) 0.56033(14) 0.37336(11) 0.0274(5) Uani 1 1 d D U . . .
H28_4 H 1.0196 0.6046 0.3861 0.033 Uiso 1 1 calc R U . . .
N29_4 N 0.97305(11) 0.51745(11) 0.31636(10) 0.0257(4) Uani 1 1 d D U . . .
C30_4 C 0.93289(14) 0.45520(14) 0.29757(12) 0.0289(5) Uani 1 1 d D U . . .
H30_4 H 0.9190 0.4247 0.2573 0.035 Uiso 1 1 calc R U . . .
C31_4 C 0.91107(15) 0.43409(15) 0.33496(13) 0.0332(6) Uani 1 1 d D U . . .
H31_4 H 0.8817 0.3900 0.3205 0.040 Uiso 1 1 calc R U . . .
C32_4 C 0.93281(14) 0.47851(14) 0.39409(13) 0.0319(6) Uani 1 1 d D U . . .
H32_4 H 0.9191 0.4646 0.4206 0.038 Uiso 1 1 calc R U . . .
C10A_4 C 0.97698(16) 0.65723(17) 0.71437(14) 0.0362(7) Uani 1 1 d D U . . .
H10A_4 H 0.9302 0.6392 0.6982 0.054 Uiso 1 1 calc R U . . .
H10B_4 H 0.9961 0.7014 0.7467 0.054 Uiso 1 1 calc R U . . .
H10C_4 H 0.9884 0.6304 0.7293 0.054 Uiso 1 1 calc R U . . .
C11A_4 C 0.91548(14) 0.54144(15) 0.58436(14) 0.0332(6) Uani 1 1 d D U . . .
H11A_4 H 0.8886 0.5296 0.5446 0.050 Uiso 1 1 calc R U . . .
H11B_4 H 0.8916 0.5466 0.6103 0.050 Uiso 1 1 calc R U . . .
H11C_4 H 0.9271 0.5073 0.5826 0.050 Uiso 1 1 calc R U . . .
C17A_4 C 1.0908(2) 0.87852(17) 0.63439(18) 0.0493(9) Uani 1 1 d D U . . .
H17A_4 H 1.1202 0.9023 0.6204 0.074 Uiso 1 1 calc R U . . .
H17B_4 H 1.1089 0.8999 0.6777 0.074 Uiso 1 1 calc R U . . .
H17C_4 H 1.0493 0.8777 0.6207 0.074 Uiso 1 1 calc R U . . .
C18A_4 C 1.0059(2) 0.7692(2) 0.50262(18) 0.0576(11) Uani 1 1 d D U . . .
H18A_4 H 1.0153 0.7495 0.4680 0.086 Uiso 1 1 calc R U . . .
H18B_4 H 1.0223 0.8156 0.5157 0.086 Uiso 1 1 calc R U . . .
H18C_4 H 0.9594 0.7488 0.4922 0.086 Uiso 1 1 calc R U . . .
C23A_4 C 1.26179(16) 0.7141(2) 0.68029(16) 0.0453(8) Uani 1 1 d D U . . .
H23A_4 H 1.2825 0.6956 0.6556 0.068 Uiso 1 1 calc R U . . .
H23B_4 H 1.2578 0.6964 0.7078 0.068 Uiso 1 1 calc R U . . .
H23C_4 H 1.2879 0.7612 0.7026 0.068 Uiso 1 1 calc R U . . .
C24A_4 C 1.19552(16) 0.62153(17) 0.54284(15) 0.0405(7) Uani 1 1 d D U . . .
H24A_4 H 1.1708 0.6030 0.5006 0.061 Uiso 1 1 calc R U . . .
H24B_4 H 1.1939 0.5867 0.5521 0.061 Uiso 1 1 calc R U . . .
H24C_4 H 1.2402 0.6510 0.5526 0.061 Uiso 1 1 calc R U . . .
C1_5 C 0.97234(12) 0.81442(12) 0.84012(11) 0.0266(5) Uani 1 1 d D U . . .
C2_5 C 1.02233(12) 0.87644(12) 0.86232(11) 0.0258(5) Uani 1 1 d D U . . .
H2_5 H 1.0163 0.9026 0.8454 0.031 Uiso 1 1 calc R U . . .
N3_5 N 1.07860(10) 0.90108(11) 0.90653(10) 0.0240(4) Uani 1 1 d D U . . .
C4_5 C 1.08750(14) 0.86510(15) 0.93193(13) 0.0310(6) Uani 1 1 d D U . . .
H4_5 H 1.1269 0.8827 0.9636 0.037 Uiso 1 1 calc R U . . .
Fe5_5 Fe 0.78088(2) 0.73361(2) 0.69016(2) 0.02594(8) Uani 1 1 d . . . . .
C5_5 C 1.04075(14) 0.80351(16) 0.91288(14) 0.0342(6) Uani 1 1 d D U . . .
H5_5 H 1.0476 0.7789 0.9315 0.041 Uiso 1 1 calc R U . . .
C6_5 C 0.98352(14) 0.77769(15) 0.86624(13) 0.0332(6) Uani 1 1 d D U . . .
H6_5 H 0.9516 0.7346 0.8519 0.040 Uiso 1 1 calc R U . . .
B7_5 B 0.90621(15) 0.78748(16) 0.78747(14) 0.0283(6) Uani 1 1 d D U . . .
O8_5 O 0.89178(10) 0.84201(11) 0.79321(10) 0.0350(5) Uani 1 1 d D U . . .
N9_5 N 0.83072(12) 0.81979(13) 0.75458(12) 0.0335(5) Uani 1 1 d D U . . .
C10_5 C 0.80371(15) 0.85665(15) 0.76798(14) 0.0362(6) Uani 1 1 d D U . . .
C11_5 C 0.73752(15) 0.82487(16) 0.72708(14) 0.0375(7) Uani 1 1 d D U . . .
N12_5 N 0.71929(12) 0.76485(13) 0.69072(12) 0.0344(5) Uani 1 1 d D U . . .
O13_5 O 0.65876(10) 0.73061(12) 0.64670(10) 0.0379(5) Uani 1 1 d D U . . .
B14_5 B 0.65506(15) 0.67908(17) 0.59307(15) 0.0323(6) Uani 1 1 d D U . . .
O15_5 O 0.85642(10) 0.73817(11) 0.79415(9) 0.0345(5) Uani 1 1 d D U . . .
N16_5 N 0.79920(12) 0.70466(13) 0.74626(11) 0.0320(5) Uani 1 1 d D U . . .
C17_5 C 0.76109(15) 0.64722(15) 0.73557(13) 0.0338(6) Uani 1 1 d D U . . .
C18_5 C 0.70477(15) 0.61598(15) 0.68229(14) 0.0365(7) Uani 1 1 d D U . . .
N19_5 N 0.71044(12) 0.64895(13) 0.65363(12) 0.0336(5) Uani 1 1 d D U . . .
O20_5 O 0.65834(11) 0.62572(11) 0.60353(10) 0.0367(5) Uani 1 1 d D U . . .
O21_5 O 0.91310(10) 0.75894(12) 0.73013(9) 0.0341(5) Uani 1 1 d D U . . .
N22_5 N 0.86005(12) 0.74114(13) 0.68314(11) 0.0317(5) Uani 1 1 d D U . . .
C23_5 C 0.86945(15) 0.74201(17) 0.63617(14) 0.0350(6) Uani 1 1 d D U . . .
C24_5 C 0.81126(15) 0.72771(17) 0.59209(14) 0.0370(6) Uani 1 1 d D U . . .
N25_5 N 0.76609(12) 0.72501(14) 0.61278(11) 0.0333(5) Uani 1 1 d D U . . .
O26_5 O 0.70675(10) 0.70641(12) 0.57338(10) 0.0366(5) Uani 1 1 d D U . . .
C27_5 C 0.58593(13) 0.64898(14) 0.54315(13) 0.0323(6) Uani 1 1 d D U . . .
C28_5 C 0.57342(13) 0.67794(14) 0.50910(12) 0.0302(6) Uani 1 1 d D U . . .
H28_5 H 0.6080 0.7151 0.5139 0.036 Uiso 1 1 calc R U . . .
N29_5 N 0.51479(11) 0.65593(12) 0.46968(11) 0.0291(5) Uani 1 1 d D U . . .
C30_5 C 0.46539(13) 0.60275(15) 0.46099(14) 0.0330(6) Uani 1 1 d D U . . .
H30_5 H 0.4242 0.5870 0.4326 0.040 Uiso 1 1 calc R U . . .
C31_5 C 0.47325(15) 0.57036(16) 0.49260(16) 0.0398(7) Uani 1 1 d D U . . .
H31_5 H 0.4380 0.5327 0.4861 0.048 Uiso 1 1 calc R U . . .
C32_5 C 0.53354(15) 0.59405(16) 0.53392(16) 0.0402(7) Uani 1 1 d D U . . .
H32_5 H 0.5394 0.5727 0.5564 0.048 Uiso 1 1 calc R U . . .
C10A_5 C 0.8357(2) 0.92378(18) 0.81839(17) 0.0511(9) Uani 1 1 d D U . . .
H10A_5 H 0.8271 0.9525 0.8045 0.077 Uiso 1 1 calc R U . . .
H10B_5 H 0.8822 0.9392 0.8343 0.077 Uiso 1 1 calc R U . . .
H10C_5 H 0.8190 0.9237 0.8494 0.077 Uiso 1 1 calc R U . . .
C11A_5 C 0.69674(19) 0.8579(2) 0.72862(18) 0.0511(9) Uani 1 1 d D U . . .
H11A_5 H 0.7169 0.8957 0.7231 0.077 Uiso 1 1 calc R U . . .
H11B_5 H 0.6922 0.8718 0.7669 0.077 Uiso 1 1 calc R U . . .
H11C_5 H 0.6543 0.8279 0.6969 0.077 Uiso 1 1 calc R U . . .
C17A_5 C 0.77341(17) 0.61667(17) 0.77305(15) 0.0394(7) Uani 1 1 d D U . . .
H17A_5 H 0.7484 0.5695 0.7494 0.059 Uiso 1 1 calc R U . . .
H17B_5 H 0.7607 0.6315 0.8066 0.059 Uiso 1 1 calc R U . . .
H17C_5 H 0.8192 0.6289 0.7878 0.059 Uiso 1 1 calc R U . . .
C18A_5 C 0.64709(17) 0.55346(18) 0.66320(18) 0.0505(10) Uani 1 1 d D U . . .
H18A_5 H 0.6090 0.5514 0.6386 0.076 Uiso 1 1 calc R U . . .
H18B_5 H 0.6408 0.5509 0.6981 0.076 Uiso 1 1 calc R U . . .
H18C_5 H 0.6537 0.5172 0.6404 0.076 Uiso 1 1 calc R U . . .
C23A_5 C 0.93248(17) 0.7572(2) 0.62896(17) 0.0501(9) Uani 1 1 d D U . . .
H23A_5 H 0.9290 0.7187 0.5974 0.075 Uiso 1 1 calc R U . . .
H23B_5 H 0.9658 0.7705 0.6661 0.075 Uiso 1 1 calc R U . . .
H23C_5 H 0.9439 0.7924 0.6186 0.075 Uiso 1 1 calc R U . . .
C24A_5 C 0.80350(19) 0.7171(2) 0.53079(16) 0.0504(9) Uani 1 1 d D U . . .
H24A_5 H 0.7893 0.6714 0.5048 0.076 Uiso 1 1 calc R U . . .
H24B_5 H 0.8447 0.7438 0.5309 0.076 Uiso 1 1 calc R U . . .
H24C_5 H 0.7714 0.7293 0.5165 0.076 Uiso 1 1 calc R U . . .
C1_6 C 0.48805(14) 0.80153(15) 0.32352(14) 0.0335(6) Uani 1 1 d D U . . .
C2_6 C 0.50179(14) 0.76850(15) 0.35274(14) 0.0330(6) Uani 1 1 d D U . . .
H2_6 H 0.5349 0.7570 0.3489 0.040 Uiso 1 1 calc R U . . .
N3_6 N 0.47073(11) 0.75199(12) 0.38611(11) 0.0286(5) Uani 1 1 d D U . . .
C4_6 C 0.42372(14) 0.76775(15) 0.39191(13) 0.0303(6) Uani 1 1 d D U . . .
H4_6 H 0.4016 0.7560 0.4153 0.036 Uiso 1 1 calc R U . . .
C5_6 C 0.40689(15) 0.80052(17) 0.36464(14) 0.0360(6) Uani 1 1 d D U . . .
H5_6 H 0.3735 0.8114 0.3692 0.043 Uiso 1 1 calc R U . . .
Fe6_6 Fe 0.58880(2) 0.84000(2) 0.20062(2) 0.03593(10) Uani 1 1 d . . . . .
C6_6 C 0.43932(15) 0.81755(16) 0.33041(14) 0.0345(6) Uani 1 1 d D U . . .
H6_6 H 0.4281 0.8403 0.3116 0.041 Uiso 1 1 calc R U . . .
B7_6 B 0.52393(18) 0.81665(19) 0.28156(17) 0.0371(7) Uani 1 1 d D U . . .
B14_6 B 0.6537(2) 0.8623(2) 0.11955(18) 0.0467(8) Uani 1 1 d D U . . .
C27_6 C 0.68623(17) 0.87035(16) 0.07358(15) 0.0471(8) Uani 1 1 d D U . . .
C28_6 C 0.74289(14) 0.92369(14) 0.08806(13) 0.0337(6) Uani 1 1 d D U . . .
H28_6 H 0.7642 0.9574 0.1278 0.040 Uiso 1 1 calc R U . . .
N29_6 N 0.76933(12) 0.93022(12) 0.04868(11) 0.0300(5) Uani 1 1 d D U . . .
C30_6 C 0.74037(17) 0.88346(16) -0.00741(14) 0.0412(8) Uani 1 1 d D U . . .
H30_6 H 0.7588 0.8885 -0.0351 0.049 Uiso 1 1 calc R U . . .
C31_6 C 0.6837(2) 0.82746(19) -0.02641(17) 0.0610(12) Uani 1 1 d D U . . .
H31_6 H 0.6638 0.7942 -0.0663 0.073 Uiso 1 1 calc R U . . .
C32_6 C 0.6576(2) 0.8220(2) 0.01467(18) 0.0669(13) Uani 1 1 d D U . . .
H32_6 H 0.6191 0.7842 0.0026 0.080 Uiso 1 1 calc R U . . .
O8_6a O 0.57385(19) 0.7950(2) 0.28639(18) 0.0375(7) Uani 0.652(3) 1 d D U P A 1
N9_6a N 0.6003(3) 0.7967(3) 0.2447(2) 0.0399(10) Uani 0.652(3) 1 d D U P A 1
C10_6a C 0.6227(4) 0.7556(4) 0.2279(3) 0.0475(14) Uani 0.652(3) 1 d D U P A 1
C11_6a C 0.6406(4) 0.7550(4) 0.1778(3) 0.0481(14) Uani 0.652(3) 1 d D U P A 1
N12_6a N 0.6254(3) 0.7919(3) 0.1602(3) 0.0432(11) Uani 0.652(3) 1 d D U P A 1
O13_6a O 0.6473(2) 0.8018(2) 0.1183(2) 0.0452(9) Uani 0.652(3) 1 d D U P A 1
O15_6a O 0.5532(2) 0.88747(19) 0.30157(19) 0.0394(8) Uani 0.652(3) 1 d D U P A
1
N16_6a N 0.5911(3) 0.9036(3) 0.2709(3) 0.0416(12) Uani 0.652(3) 1 d D U P A 1
C17_6a C 0.6418(5) 0.9611(4) 0.2997(4) 0.0560(19) Uani 0.652(3) 1 d D U P A 1
C18_6a C 0.6800(4) 0.9709(4) 0.2643(4) 0.0465(17) Uani 0.652(3) 1 d D U P A 1
N19_6a N 0.6632(3) 0.9165(4) 0.2191(3) 0.0439(16) Uani 0.652(3) 1 d D U P A 1
O20_6a O 0.6944(2) 0.9185(2) 0.1802(2) 0.0462(10) Uani 0.652(3) 1 d D U P A 1
O21_6a O 0.47421(17) 0.7800(2) 0.22125(17) 0.0369(8) Uani 0.652(3) 1 d D U P A
1
N22_6a N 0.4982(3) 0.7956(3) 0.1826(3) 0.0399(12) Uani 0.652(3) 1 d D U P A 1
C23_6a C 0.4586(4) 0.7947(5) 0.1401(4) 0.0484(15) Uani 0.652(3) 1 d D U P A 1
C24_6a C 0.4913(3) 0.8163(4) 0.1045(3) 0.0439(14) Uani 0.652(3) 1 d D U P A 1
N25_6a N 0.5531(3) 0.8417(3) 0.1300(2) 0.0394(11) Uani 0.652(3) 1 d D U P A 1
O26_6a O 0.5890(2) 0.8596(2) 0.09885(18) 0.0446(9) Uani 0.652(3) 1 d D U P A 1
C10A_6a C 0.6262(6) 0.7134(5) 0.2551(5) 0.058(2) Uani 0.652(3) 1 d D U P A 1
H10A_6a H 0.5835 0.6768 0.2399 0.087 Uiso 0.652(3) 1 calc R U P A 1
H10B_6a H 0.6412 0.7385 0.2981 0.087 Uiso 0.652(3) 1 calc R U P A 1
H10C_6a H 0.6562 0.6973 0.2452 0.087 Uiso 0.652(3) 1 calc R U P A 1
C11A_6a C 0.6757(5) 0.7205(5) 0.1521(5) 0.056(2) Uani 0.652(3) 1 d D U P A 1
H11A_6a H 0.6560 0.6991 0.1088 0.083 Uiso 0.652(3) 1 calc R U P A 1
H11B_6a H 0.6732 0.6880 0.1651 0.083 Uiso 0.652(3) 1 calc R U P A 1
H11C_6a H 0.7207 0.7517 0.1655 0.083 Uiso 0.652(3) 1 calc R U P A 1
C17A_6a C 0.6588(6) 1.0122(6) 0.3612(5) 0.060(3) Uani 0.652(3) 1 d D U P A 1
H17A_6a H 0.6544 1.0489 0.3592 0.090 Uiso 0.652(3) 1 calc R U P A 1
H17B_6a H 0.7032 1.0270 0.3857 0.090 Uiso 0.652(3) 1 calc R U P A 1
H17C_6a H 0.6299 0.9940 0.3785 0.090 Uiso 0.652(3) 1 calc R U P A 1
C18A_6a C 0.7316(6) 1.0356(6) 0.2801(6) 0.062(3) Uani 0.652(3) 1 d D U P A 1
H18A_6a H 0.7472 1.0320 0.2480 0.093 Uiso 0.652(3) 1 calc R U P A 1
H18B_6a H 0.7672 1.0508 0.3165 0.093 Uiso 0.652(3) 1 calc R U P A 1
H18C_6a H 0.7144 1.0665 0.2862 0.093 Uiso 0.652(3) 1 calc R U P A 1
C23A_6a C 0.3895(5) 0.7769(10) 0.1295(7) 0.059(3) Uani 0.652(3) 1 d D U P A 1
H23A_6a H 0.3623 0.7382 0.0912 0.088 Uiso 0.652(3) 1 calc R U P A 1
H23B_6a H 0.3817 0.8127 0.1296 0.088 Uiso 0.652(3) 1 calc R U P A 1
H23C_6a H 0.3793 0.7683 0.1609 0.088 Uiso 0.652(3) 1 calc R U P A 1
C24A_6a C 0.4582(5) 0.8104(5) 0.0464(3) 0.057(2) Uani 0.652(3) 1 d D U P A 1
H24A_6a H 0.4471 0.7682 0.0145 0.086 Uiso 0.652(3) 1 calc R U P A 1
H24B_6a H 0.4868 0.8449 0.0408 0.086 Uiso 0.652(3) 1 calc R U P A 1
H24C_6a H 0.4189 0.8141 0.0460 0.086 Uiso 0.652(3) 1 calc R U P A 1
O8_6b O 0.5378(4) 0.7624(4) 0.2549(4) 0.0473(14) Uani 0.348(3) 1 d D U P A 2
N9_6b N 0.5765(5) 0.7751(6) 0.2239(5) 0.0458(18) Uani 0.348(3) 1 d D U P A 2
C10_6b C 0.6105(6) 0.7446(7) 0.2180(6) 0.047(2) Uani 0.348(3) 1 d D U P A 2
C11_6b C 0.6537(6) 0.7648(7) 0.1889(6) 0.046(2) Uani 0.348(3) 1 d D U P A 2
N12_6b N 0.6491(6) 0.8099(6) 0.1790(5) 0.0462(19) Uani 0.348(3) 1 d D U P A 2
O13_6b O 0.6813(4) 0.8281(4) 0.1458(4) 0.0504(15) Uani 0.348(3) 1 d D U P A 2
O15_6b O 0.5809(4) 0.8786(4) 0.3150(4) 0.0501(17) Uani 0.348(3) 1 d D U P A 2
N16_6b N 0.6109(6) 0.8986(6) 0.2809(6) 0.048(2) Uani 0.348(3) 1 d D U P A 2
C17_6b C 0.6403(8) 0.9602(7) 0.2976(7) 0.054(3) Uani 0.348(3) 1 d D U P A 2
C18_6b C 0.6693(8) 0.9725(8) 0.2563(7) 0.047(3) Uani 0.348(3) 1 d D U P A 2
N19_6b N 0.6466(7) 0.9196(7) 0.2077(6) 0.045(3) Uani 0.348(3) 1 d D U P A 2
O20_6b O 0.6712(5) 0.9253(4) 0.1657(4) 0.0493(18) Uani 0.348(3) 1 d D U P A 2
O21_6b O 0.4789(4) 0.8181(5) 0.2332(4) 0.0467(15) Uani 0.348(3) 1 d D U P A 2
N22_6b N 0.5029(6) 0.8205(6) 0.1900(5) 0.046(2) Uani 0.348(3) 1 d D U P A 2
C23_6b C 0.4611(8) 0.7976(10) 0.1377(6) 0.048(2) Uani 0.348(3) 1 d D U P A 2
C24_6b C 0.4923(6) 0.8010(7) 0.0953(6) 0.048(2) Uani 0.348(3) 1 d D U P A 2
N25_6b N 0.5515(5) 0.8148(6) 0.1183(5) 0.046(2) Uani 0.348(3) 1 d D U P A 2
O26_6b O 0.5859(4) 0.8210(5) 0.0840(4) 0.0539(17) Uani 0.348(3) 1 d D U P A 2
C10A_6b C 0.6085(11) 0.6972(8) 0.2404(9) 0.050(4) Uani 0.348(3) 1 d D U P A 2
H10A_6b H 0.5663 0.6588 0.2184 0.076 Uiso 0.348(3) 1 calc R U P A 2
H10B_6b H 0.6160 0.7172 0.2825 0.076 Uiso 0.348(3) 1 calc R U P A 2
H10C_6b H 0.6419 0.6846 0.2348 0.076 Uiso 0.348(3) 1 calc R U P A 2
C11A_6b C 0.6944(8) 0.7343(10) 0.1700(9) 0.053(3) Uani 0.348(3) 1 d D U P A 2
H11A_6b H 0.6687 0.6871 0.1499 0.079 Uiso 0.348(3) 1 calc R U P A 2
H11B_6b H 0.7310 0.7478 0.2048 0.079 Uiso 0.348(3) 1 calc R U P A 2
H11C_6b H 0.7101 0.7480 0.1430 0.079 Uiso 0.348(3) 1 calc R U P A 2
C17A_6b C 0.6425(12) 1.0133(10) 0.3500(9) 0.066(5) Uani 0.348(3) 1 d D U P A 2
H17A_6b H 0.6360 1.0446 0.3389 0.099 Uiso 0.348(3) 1 calc R U P A 2
H17B_6b H 0.6843 1.0351 0.3823 0.099 Uiso 0.348(3) 1 calc R U P A 2
H17C_6b H 0.6085 0.9948 0.3629 0.099 Uiso 0.348(3) 1 calc R U P A 2
C18A_6b C 0.7177(12) 1.0371(10) 0.2681(12) 0.060(5) Uani 0.348(3) 1 d D U P A 2
H18A_6b H 0.7556 1.0342 0.2618 0.090 Uiso 0.348(3) 1 calc R U P A 2
H18B_6b H 0.7304 1.0691 0.3090 0.090 Uiso 0.348(3) 1 calc R U P A 2
H18C_6b H 0.6989 1.0502 0.2411 0.090 Uiso 0.348(3) 1 calc R U P A 2
C23A_6b C 0.3898(8) 0.7685(19) 0.1203(13) 0.061(5) Uani 0.348(3) 1 d D U P A 2
H23A_6b H 0.3693 0.7574 0.0790 0.091 Uiso 0.348(3) 1 calc R U P A 2
H23B_6b H 0.3792 0.7997 0.1458 0.091 Uiso 0.348(3) 1 calc R U P A 2
H23C_6b H 0.3743 0.7293 0.1247 0.091 Uiso 0.348(3) 1 calc R U P A 2
C24A_6b C 0.4619(12) 0.7920(11) 0.0350(7) 0.063(5) Uani 0.348(3) 1 d D U P A 2
H24A_6b H 0.4726 0.7634 0.0066 0.095 Uiso 0.348(3) 1 calc R U P A 2
H24B_6b H 0.4780 0.8341 0.0357 0.095 Uiso 0.348(3) 1 calc R U P A 2
H24C_6b H 0.4152 0.7727 0.0233 0.095 Uiso 0.348(3) 1 calc R U P A 2
O1_10 O 0.7913(6) 0.9995(7) 0.3961(5) 0.253(6) Uani 1 1 d . U . . .
O2_10 O 0.82362(15) 0.54351(15) 0.67255(14) 0.0567(7) Uani 1 1 d . U . . .
C1_20 C 0.5053(5) 0.2176(5) 0.2629(4) 0.174(4) Uani 1 1 d D U . . .
C2_20 C 0.4624(5) 0.2409(5) 0.2780(5) 0.162(3) Uani 1 1 d D U . . .
H2_20 H 0.4202 0.2238 0.2507 0.195 Uiso 1 1 calc R U . . .
C3_20 C 0.4852(5) 0.2891(4) 0.3336(5) 0.141(3) Uani 1 1 d D U . . .
H3_20 H 0.4577 0.3065 0.3445 0.169 Uiso 1 1 calc R U . . .
C4_20 C 0.5437(5) 0.3143(4) 0.3749(4) 0.125(2) Uani 1 1 d D U . . .
H4_20 H 0.5567 0.3488 0.4130 0.150 Uiso 1 1 calc R U . . .
C5_20 C 0.5851(4) 0.2893(4) 0.3612(4) 0.145(3) Uani 1 1 d D U . . .
H5_20 H 0.6256 0.3038 0.3901 0.175 Uiso 1 1 calc R U . . .
C6_20 C 0.5643(4) 0.2423(4) 0.3033(4) 0.149(3) Uani 1 1 d D U . . .
H6_20 H 0.5929 0.2268 0.2917 0.179 Uiso 1 1 calc R U . . .
C7_20 C 0.4796(8) 0.1657(8) 0.1989(5) 0.309(9) Uani 1 1 d D U . . .
H7A_20 H 0.4670 0.1823 0.1724 0.463 Uiso 1 1 calc R U . . .
H7B_20 H 0.4422 0.1273 0.1917 0.463 Uiso 1 1 calc R U . . .
H7C_20 H 0.5130 0.1541 0.1915 0.463 Uiso 1 1 calc R U . . .
C1_21c C 0.2692(6) 0.2505(6) 0.1450(6) 0.115(4) Uani 0.546(10) 1 d D U P B 3
C2_21c C 0.3329(6) 0.2976(6) 0.1782(5) 0.114(4) Uani 0.546(10) 1 d D U P B 3
H2_21c H 0.3572 0.2981 0.2120 0.136 Uiso 0.546(10) 1 calc R U P B 3
C3_21c C 0.3605(6) 0.3436(6) 0.1619(6) 0.114(4) Uani 0.546(10) 1 d D U P B 3
H3_21c H 0.4043 0.3749 0.1841 0.137 Uiso 0.546(10) 1 calc R U P B 3
C4_21c C 0.3257(7) 0.3452(7) 0.1138(6) 0.120(4) Uani 0.546(10) 1 d D U P B 3
H4_21c H 0.3455 0.3772 0.1030 0.145 Uiso 0.546(10) 1 calc R U P B 3
C5_21c C 0.2631(7) 0.3004(7) 0.0823(6) 0.123(4) Uani 0.546(10) 1 d D U P B 3
H5_21c H 0.2389 0.3007 0.0490 0.147 Uiso 0.546(10) 1 calc R U P B 3
C6_21c C 0.2344(6) 0.2542(6) 0.0987(5) 0.108(4) Uani 0.546(10) 1 d D U P B 3
H6_21c H 0.1899 0.2246 0.0777 0.130 Uiso 0.546(10) 1 calc R U P B 3
C7_21c C 0.2448(11) 0.1944(9) 0.1569(10) 0.204(9) Uani 0.546(10) 1 d D U P B 3
H7A_21c H 0.2055 0.1590 0.1234 0.306 Uiso 0.546(10) 1 calc R U P B 3
H7B_21c H 0.2356 0.2076 0.1928 0.306 Uiso 0.546(10) 1 calc R U P B 3
H7C_21c H 0.2774 0.1799 0.1622 0.306 Uiso 0.546(10) 1 calc R U P B 3
C1_22d C 0.2631(5) 0.2567(5) 0.1384(5) 0.072(3) Uani 0.454(10) 1 d D U P B 4
C2_22d C 0.3060(5) 0.2708(5) 0.1912(5) 0.077(3) Uani 0.454(10) 1 d D U P B 4
H2_22d H 0.2944 0.2419 0.2071 0.092 Uiso 0.454(10) 1 calc R U P B 4
C3_22d C 0.3653(5) 0.3255(6) 0.2217(6) 0.084(3) Uani 0.454(10) 1 d D U P B 4
H3_22d H 0.3933 0.3347 0.2585 0.101 Uiso 0.454(10) 1 calc R U P B 4
C4_22d C 0.3830(6) 0.3666(6) 0.1979(7) 0.091(4) Uani 0.454(10) 1 d D U P B 4
H4_22d H 0.4232 0.4047 0.2185 0.109 Uiso 0.454(10) 1 calc R U P B 4
C5_22d C 0.3424(6) 0.3522(6) 0.1444(7) 0.094(4) Uani 0.454(10) 1 d D U P B 4
H5_22d H 0.3557 0.3796 0.1273 0.113 Uiso 0.454(10) 1 calc R U P B 4
C6_22d C 0.2826(6) 0.2988(5) 0.1149(6) 0.083(3) Uani 0.454(10) 1 d D U P B 4
H6_22d H 0.2546 0.2905 0.0786 0.100 Uiso 0.454(10) 1 calc R U P B 4
C7_22d C 0.1996(5) 0.1980(6) 0.1068(5) 0.090(4) Uani 0.454(10) 1 d D U P B 4
H7A_22d H 0.1782 0.1935 0.0684 0.135 Uiso 0.454(10) 1 calc R U P B 4
H7B_22d H 0.1732 0.2018 0.1304 0.135 Uiso 0.454(10) 1 calc R U P B 4
H7C_22d H 0.2056 0.1598 0.1008 0.135 Uiso 0.454(10) 1 calc R U P B 4
C1_28 C 0.5264(4) 0.3552(3) 0.0296(3) 0.132(3) Uani 1 1 d D U . . .
C2_28 C 0.5890(4) 0.3643(4) 0.0421(3) 0.139(3) Uani 1 1 d D U . . .
H2_28 H 0.6122 0.3695 0.0790 0.167 Uiso 1 1 calc R U . . .
C3_28 C 0.6184(4) 0.3659(4) 0.0020(3) 0.141(3) Uani 1 1 d D U . . .
H3_28 H 0.6609 0.3712 0.0106 0.170 Uiso 1 1 calc R U . . .
C4_28 C 0.5844(4) 0.3598(3) -0.0507(3) 0.133(3) Uani 1 1 d D U . . .
H4_28 H 0.6042 0.3617 -0.0783 0.160 Uiso 1 1 calc R U . . .
C5_28 C 0.5224(4) 0.3510(3) -0.0642(3) 0.128(3) Uani 1 1 d D U . . .
H5_28 H 0.4996 0.3465 -0.1009 0.154 Uiso 1 1 calc R U . . .
C6_28 C 0.4932(4) 0.3486(3) -0.0236(3) 0.135(3) Uani 1 1 d D U . . .
H6_28 H 0.4504 0.3423 -0.0328 0.163 Uiso 1 1 calc R U . . .
C7_28 C 0.4944(5) 0.3525(4) 0.0732(4) 0.158(4) Uani 1 1 d D U . . .
H7A_28 H 0.4520 0.3495 0.0583 0.237 Uiso 1 1 calc R U . . .
H7B_28 H 0.5210 0.3917 0.1114 0.237 Uiso 1 1 calc R U . . .
H7C_28 H 0.4896 0.3145 0.0783 0.237 Uiso 1 1 calc R U . . .
C1_23 C 0.8680(3) 0.3498(3) -0.0116(2) 0.0809(13) Uani 1 1 d D U . . .
C2_23 C 0.9103(3) 0.4153(3) 0.0147(3) 0.0848(14) Uani 1 1 d D U . . .
H2_23 H 0.9530 0.4310 0.0402 0.102 Uiso 1 1 calc R U . . .
C3_23 C 0.8927(3) 0.4584(3) 0.0050(3) 0.0918(16) Uani 1 1 d D U . . .
H3_23 H 0.9225 0.5031 0.0239 0.110 Uiso 1 1 calc R U . . .
C4_23 C 0.8292(3) 0.4347(3) -0.0336(3) 0.0878(15) Uani 1 1 d D U . . .
H4_23 H 0.8162 0.4637 -0.0412 0.105 Uiso 1 1 calc R U . . .
C5_23 C 0.7863(3) 0.3698(3) -0.0604(3) 0.0811(14) Uani 1 1 d D U . . .
H5_23 H 0.7436 0.3542 -0.0860 0.097 Uiso 1 1 calc R U . . .
C6_23 C 0.8047(3) 0.3276(3) -0.0504(3) 0.0826(14) Uani 1 1 d D U . . .
H6_23 H 0.7749 0.2829 -0.0696 0.099 Uiso 1 1 calc R U . . .
C7_23 C 0.8889(3) 0.3046(3) 0.0011(3) 0.0845(16) Uani 1 1 d D U . . .
H7A_23 H 0.8518 0.2685 -0.0026 0.127 Uiso 1 1 calc R U . . .
H7B_23 H 0.9214 0.3279 0.0413 0.127 Uiso 1 1 calc R U . . .
H7C_23 H 0.9071 0.2879 -0.0273 0.127 Uiso 1 1 calc R U . . .
C1_24 C 0.7587(2) 0.5266(2) 0.4832(2) 0.0676(11) Uani 1 1 d D U . . .
C2_24 C 0.8114(3) 0.5586(3) 0.4716(3) 0.0806(13) Uani 1 1 d D U . . .
H2_24 H 0.8476 0.5970 0.5029 0.097 Uiso 1 1 calc R U . . .
C3_24 C 0.8113(3) 0.5347(3) 0.4146(3) 0.0868(15) Uani 1 1 d D U . . .
H3_24 H 0.8471 0.5569 0.4072 0.104 Uiso 1 1 calc R U . . .
C4_24 C 0.7596(3) 0.4793(3) 0.3695(3) 0.0877(15) Uani 1 1 d D U . . .
H4_24 H 0.7590 0.4632 0.3305 0.105 Uiso 1 1 calc R U . . .
C5_24 C 0.7080(3) 0.4467(3) 0.3809(2) 0.0811(14) Uani 1 1 d D U . . .
H5_24 H 0.6724 0.4076 0.3498 0.097 Uiso 1 1 calc R U . . .
C6_24 C 0.7080(2) 0.4707(3) 0.4371(2) 0.0687(11) Uani 1 1 d D U . . .
H6_24 H 0.6720 0.4480 0.4441 0.082 Uiso 1 1 calc R U . . .
C7_24 C 0.7573(4) 0.5524(3) 0.5443(2) 0.0868(17) Uani 1 1 d D U . . .
H7A_24 H 0.7303 0.5741 0.5461 0.130 Uiso 1 1 calc R U . . .
H7B_24 H 0.8010 0.5834 0.5734 0.130 Uiso 1 1 calc R U . . .
H7C_24 H 0.7397 0.5166 0.5529 0.130 Uiso 1 1 calc R U . . .
C1_25e C 1.2710(2) 0.5897(2) 0.2270(2) 0.0486(13) Uani 0.759(8) 1 d D . P C 5
C2_25e C 1.3241(3) 0.6358(3) 0.2265(3) 0.0533(14) Uani 0.759(8) 1 d D . P C 5
H2_25e H 1.3460 0.6786 0.2584 0.064 Uiso 0.759(8) 1 calc R U P C 5
C3_25e C 1.3459(3) 0.6206(3) 0.1807(3) 0.0653(17) Uani 0.759(8) 1 d D . P C 5
H3_25e H 1.3822 0.6526 0.1812 0.078 Uiso 0.759(8) 1 calc R U P C 5
C4_25e C 1.3134(3) 0.5574(3) 0.1338(3) 0.0632(17) Uani 0.759(8) 1 d D . P C 5
H4_25e H 1.3275 0.5462 0.1021 0.076 Uiso 0.759(8) 1 calc R U P C 5
C5_25e C 1.2611(3) 0.5115(3) 0.1337(2) 0.0561(15) Uani 0.759(8) 1 d D . P C 5
H5_25e H 1.2393 0.4687 0.1017 0.067 Uiso 0.759(8) 1 calc R U P C 5
C6_25e C 1.2396(2) 0.5266(3) 0.1798(2) 0.0479(13) Uani 0.759(8) 1 d D . P C 5
H6_25e H 1.2036 0.4941 0.1792 0.057 Uiso 0.759(8) 1 calc R U P C 5
C7_25e C 1.2495(3) 0.6071(3) 0.2783(2) 0.0552(15) Uani 0.759(8) 1 d D . P C 5
H7A_25e H 1.2283 0.6337 0.2761 0.083 Uiso 0.759(8) 1 calc R U P C 5
H7B_25e H 1.2869 0.6315 0.3156 0.083 Uiso 0.759(8) 1 calc R U P C 5
H7C_25e H 1.2193 0.5675 0.2764 0.083 Uiso 0.759(8) 1 calc R U P C 5
C1_26a C 0.5729(4) 1.0320(4) 0.2044(4) 0.088(2) Uani 0.652(3) 1 d D U P A 1
C2_26a C 0.5250(4) 0.9752(4) 0.1935(4) 0.086(2) Uani 0.652(3) 1 d D U P A 1
H2_26a H 0.5103 0.9370 0.1576 0.103 Uiso 0.652(3) 1 calc R U P A 1
C3_26a C 0.4978(4) 0.9731(4) 0.2341(4) 0.090(2) Uani 0.652(3) 1 d D U P A 1
H3_26a H 0.4671 0.9323 0.2271 0.108 Uiso 0.652(3) 1 calc R U P A 1
C4_26a C 0.5130(4) 1.0271(4) 0.2844(4) 0.0722(18) Uani 0.652(3) 1 d D U P A 1
H4_26a H 0.4918 1.0243 0.3109 0.087 Uiso 0.652(3) 1 calc R U P A 1
C5_26a C 0.5589(4) 1.0844(4) 0.2954(4) 0.082(2) Uani 0.652(3) 1 d D U P A 1
H5_26a H 0.5703 1.1230 0.3298 0.099 Uiso 0.652(3) 1 calc R U P A 1
C6_26a C 0.5893(4) 1.0866(4) 0.2559(4) 0.096(3) Uani 0.652(3) 1 d D U P A 1
H6_26a H 0.6225 1.1269 0.2646 0.115 Uiso 0.652(3) 1 calc R U P A 1
C7_26a C 0.6042(7) 1.0321(6) 0.1603(6) 0.124(4) Uani 0.652(3) 1 d D U P A 1
H7A_26a H 0.5902 1.0527 0.1387 0.186 Uiso 0.652(3) 1 calc R U P A 1
H7B_26a H 0.5918 0.9874 0.1325 0.186 Uiso 0.652(3) 1 calc R U P A 1
H7C_26a H 0.6510 1.0561 0.1811 0.186 Uiso 0.652(3) 1 calc R U P A 1
C1_27b C 1.1084(6) 0.8516(5) 0.2908(4) 0.107(4) Uani 0.348(3) 1 d D U P A 2
C2_27b C 1.0684(7) 0.8804(7) 0.2980(6) 0.125(5) Uani 0.348(3) 1 d D U P A 2
H2_27b H 1.0349 0.8631 0.3102 0.150 Uiso 0.348(3) 1 calc R U P A 2
C3_27b C 1.0743(8) 0.9324(8) 0.2884(7) 0.131(5) Uani 0.348(3) 1 d D U P A 2
H3_27b H 1.0446 0.9488 0.2924 0.158 Uiso 0.348(3) 1 calc R U P A 2
C4_27b C 1.1256(9) 0.9609(8) 0.2724(8) 0.137(5) Uani 0.348(3) 1 d D U P A 2
H4_27b H 1.1293 0.9942 0.2621 0.164 Uiso 0.348(3) 1 calc R U P A 2
C5_27b C 1.1699(8) 0.9378(7) 0.2726(6) 0.122(5) Uani 0.348(3) 1 d D U P A 2
H5_27b H 1.2074 0.9592 0.2667 0.147 Uiso 0.348(3) 1 calc R U P A 2
C6_27b C 1.1619(6) 0.8841(6) 0.2811(4) 0.099(4) Uani 0.348(3) 1 d D U P A 2
H6_27b H 1.1934 0.8696 0.2803 0.119 Uiso 0.348(3) 1 calc R U P A 2
C7_27b C 1.0945(4) 0.7902(4) 0.2927(3) 0.0264(15) Uiso 0.348(3) 1 d D U P A 2
H7A_27b H 1.0486 0.7664 0.2839 0.040 Uiso 0.348(3) 1 calc R U P A 2
H7B_27b H 1.1196 0.7995 0.3322 0.040 Uiso 0.348(3) 1 calc R U P A 2
H7C_27b H 1.1062 0.7639 0.2633 0.040 Uiso 0.348(3) 1 calc R U P A 2
N1_30 N 1.27100(18) 1.0371(2) 0.08105(16) 0.0638(10) Uani 1 1 d D U . . .
O2_30 O 1.21631(15) 1.00180(18) 0.04608(14) 0.0632(8) Uani 1 1 d D U . . .
O3_30 O 1.3159(2) 1.0316(4) 0.0694(2) 0.134(2) Uani 1 1 d D U . . .
O4_30g O 1.2828(3) 1.0849(3) 0.1248(2) 0.148(3) Uani 1 1 d D U . D 7
N1_31 N 1.32924(14) 0.61521(17) 0.43306(17) 0.0477(7) Uani 1 1 d D U . . .
O2_31 O 1.30763(15) 0.56351(17) 0.38537(16) 0.0619(8) Uani 1 1 d D U . . .
O3_31 O 1.31213(17) 0.61230(19) 0.47375(15) 0.0657(8) Uani 1 1 d D U . . .
O4_31 O 1.36617(14) 0.66563(17) 0.43763(19) 0.0699(9) Uani 1 1 d D U . . .
N1_32 N 1.04521(15) 0.40438(15) 0.18595(13) 0.0397(6) Uani 1 1 d D U . . .
O2_32 O 1.02001(15) 0.42808(14) 0.21828(14) 0.0514(6) Uani 1 1 d D U . . .
O3_32 O 1.01106(16) 0.35984(16) 0.13460(14) 0.0654(8) Uani 1 1 d D U . . .
O4_32 O 1.10454(15) 0.4276(2) 0.20443(15) 0.0697(9) Uani 1 1 d D U . . .
N1_33 N 0.6722(4) 0.7969(5) 0.4451(4) 0.189(4) Uani 1 1 d D U . . .
O2_33 O 0.6411(5) 0.7850(6) 0.4006(5) 0.248(4) Uani 1 1 d D U . . .
O3_33 O 0.6436(4) 0.7527(5) 0.4476(4) 0.214(4) Uani 1 1 d D U . . .
O4_33 O 0.7294(3) 0.8298(4) 0.4677(4) 0.197(4) Uani 1 1 d D U . . .
N1_34 N 0.9969(2) 0.7045(2) 0.3412(2) 0.0651(10) Uani 1 1 d D U . . .
O2_34 O 0.9745(3) 0.6591(2) 0.2951(2) 0.1123(17) Uani 1 1 d D U . . .
O3_34 O 0.9819(2) 0.74840(18) 0.35536(18) 0.0749(10) Uani 1 1 d D U . . .
O4_34 O 1.0411(2) 0.7107(2) 0.3848(2) 0.0973(13) Uani 1 1 d D U . . .
N1_40 N 0.8988(4) 1.0114(3) 0.1962(3) 0.1033(19) Uani 1 1 d D U . . .
C2_40 C 0.9511(5) 1.0335(5) 0.2256(4) 0.128(3) Uani 1 1 d D U . . .
C3_40 C 1.0224(6) 1.0527(8) 0.2589(7) 0.215(6) Uani 1 1 d D U . . .
H3A_40 H 1.0362 1.0257 0.2326 0.323 Uiso 1 1 calc R U . . .
H3B_40 H 1.0260 1.0462 0.2938 0.323 Uiso 1 1 calc R U . . .
H3C_40 H 1.0498 1.0983 0.2713 0.323 Uiso 1 1 calc R U . . .
N1_41 N 0.7970(3) 0.3137(3) 0.1977(3) 0.0977(16) Uani 1 1 d D U . . .
C2_41 C 0.8287(3) 0.2940(3) 0.1740(3) 0.0799(15) Uani 1 1 d D U . . .
C3_41 C 0.8666(3) 0.2700(3) 0.1463(4) 0.0954(19) Uani 1 1 d D U . . .
H3A_41 H 0.8401 0.2384 0.1046 0.143 Uiso 1 1 calc R U . . .
H3B_41 H 0.8827 0.2491 0.1664 0.143 Uiso 1 1 calc R U . . .
H3C_41 H 0.9030 0.3060 0.1489 0.143 Uiso 1 1 calc R U . . .
N1_42 N 0.4916(4) 0.2139(5) 0.0876(4) 0.187(4) Uani 1 1 d D U . . .
C2_42 C 0.4608(5) 0.1597(6) 0.0560(5) 0.155(4) Uani 1 1 d D U . . .
C3_42 C 0.4220(5) 0.0887(6) 0.0151(5) 0.185(5) Uani 1 1 d D U . . .
H3A_42 H 0.4039 0.0813 -0.0253 0.278 Uiso 1 1 calc R U . . .
H3B_42 H 0.3870 0.0704 0.0272 0.278 Uiso 1 1 calc R U . . .
H3C_42 H 0.4494 0.0679 0.0167 0.278 Uiso 1 1 calc R U . . .
N1_43 N 0.5281(3) 0.4841(3) 0.3961(3) 0.108(2) Uani 1 1 d D U . . .
C2_43 C 0.5765(3) 0.5239(3) 0.4068(2) 0.0693(13) Uani 1 1 d D U . . .
C3_43 C 0.6379(2) 0.5757(3) 0.4197(2) 0.0641(11) Uani 1 1 d D U . . .
H3A_43 H 0.6660 0.5575 0.4079 0.096 Uiso 1 1 calc R U . . .
H3B_43 H 0.6581 0.6060 0.4622 0.096 Uiso 1 1 calc R U . . .
H3C_43 H 0.6311 0.5986 0.3977 0.096 Uiso 1 1 calc R U . . .
C3_44 C 1.1803(5) 0.7849(5) 0.5299(4) 0.129(3) Uani 1 1 d D U . . .
H3A_44 H 1.1747 0.7703 0.4883 0.154 Uiso 1 1 calc R U . . .
H3B_44 H 1.1803 0.8268 0.5463 0.154 Uiso 1 1 calc R U . . .
H3C_44 H 1.1450 0.7532 0.5329 0.154 Uiso 1 1 calc R U . . .
C2_44 C 1.2367(6) 0.7912(4) 0.5606(5) 0.125(3) Uani 1 1 d D U . . .
N1_44 N 1.2842(5) 0.7949(4) 0.5864(5) 0.161(4) Uani 1 1 d D U . . .
N1_47 N 0.8129(4) 0.5990(5) 0.0208(4) 0.151(3) Uani 1 1 d D U . . .
C3_47 C 0.8376(4) 0.5630(4) 0.0987(4) 0.125(3) Uani 1 1 d D U . . .
H3A_47 H 0.8763 0.5983 0.1330 0.187 Uiso 1 1 calc R U . . .
H3B_47 H 0.8446 0.5252 0.0819 0.187 Uiso 1 1 calc R U . . .
H3C_47 H 0.8013 0.5516 0.1110 0.187 Uiso 1 1 calc R U . . .
C2_47 C 0.8244(4) 0.5827(5) 0.0560(4) 0.119(3) Uani 1 1 d D U . . .
C1_25f C 1.3027(9) 0.5969(9) 0.1872(8) 0.086(8) Uiso 0.241(8) 1 d D . P C 6
C2_25f C 1.2552(9) 0.5340(8) 0.1649(7) 0.066(7) Uiso 0.241(8) 1 d D . P C 6
H2_25f H 1.2459 0.5025 0.1264 0.079 Uiso 0.241(8) 1 calc R U P C 6
C3_25f C 1.2211(7) 0.5163(7) 0.1976(7) 0.052(4) Uiso 0.241(8) 1 d D . P C 6
H3_25f H 1.1896 0.4728 0.1824 0.062 Uiso 0.241(8) 1 calc R U P C 6
C4_25f C 1.2336(8) 0.5632(9) 0.2529(7) 0.064(5) Uiso 0.241(8) 1 d D . P C 6
H4_25f H 1.2106 0.5518 0.2758 0.077 Uiso 0.241(8) 1 calc R U P C 6
C5_25f C 1.2793(10) 0.6264(9) 0.2751(8) 0.089(9) Uiso 0.241(8) 1 d D . P C 6
H5_25f H 1.2868 0.6584 0.3127 0.106 Uiso 0.241(8) 1 calc R U P C 6
C6_25f C 1.3141(10) 0.6431(8) 0.2425(9) 0.083(10) Uiso 0.241(8) 1 d D . P C 6
H6_25f H 1.3461 0.6865 0.2582 0.100 Uiso 0.241(8) 1 calc R U P C 6
C7_25f C 1.3438(18) 0.6136(17) 0.1531(15) 0.17(2) Uiso 0.241(8) 1 d D . P C 6
H7A_25f H 1.3299 0.5749 0.1159 0.249 Uiso 0.241(8) 1 calc R U P C 6
H7B_25f H 1.3889 0.6296 0.1768 0.249 Uiso 0.241(8) 1 calc R U P C 6
H7C_25f H 1.3392 0.6472 0.1447 0.249 Uiso 0.241(8) 1 calc R U P C 6


_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
Pd1 N3_4 2.021(2) . ?
Pd1 N3_5 2.023(3) . ?
Pd1 N3_2 2.026(2) 2_776 ?
Pd1 N29_6 2.030(3) 2_776 ?
Pd2 N3_3 2.016(3) . ?
Pd2 N29_5 2.025(2) . ?
Pd2 N3_6 2.029(2) . ?
Pd2 N3_1 2.035(3) 2_776 ?
Pd3 N29_3 2.020(3) . ?
Pd3 N29_1 2.024(3) . ?
Pd3 N29_2 2.026(2) . ?
Pd3 N29_4 2.037(2) . ?
Fe1_1 N19_1 1.900(3) . ?
Fe1_1 N16_1 1.903(3) . ?
Fe1_1 N22_1 1.905(3) . ?
Fe1_1 N12_1 1.907(3) . ?
Fe1_1 N9_1 1.911(3) . ?
Fe1_1 N25_1 1.915(3) . ?
C1_1 C2_1 1.391(3) . ?
C1_1 C6_1 1.393(4) . ?
C1_1 B7_1 1.592(4) . ?
C2_1 N3_1 1.337(4) . ?
C2_1 H2_1 0.9500 . ?
N3_1 C4_1 1.343(4) . ?
N3_1 Pd2 2.035(3) 2_776 ?
C4_1 C5_1 1.380(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.390(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
B7_1 O21_1 1.483(4) . ?
B7_1 O15_1 1.494(4) . ?
B7_1 O8_1 1.500(4) . ?
O8_1 N9_1 1.367(4) . ?
N9_1 C10_1 1.303(4) . ?
C10_1 C11_1 1.455(4) . ?
C10_1 C10A_1 1.493(4) . ?
C11_1 N12_1 1.306(4) . ?
C11_1 C11A_1 1.493(4) . ?
N12_1 O13_1 1.378(3) . ?
O13_1 B14_1 1.498(4) . ?
B14_1 O26_1 1.494(4) . ?
B14_1 O20_1 1.497(4) . ?
B14_1 C27_1 1.585(4) . ?
O15_1 N16_1 1.374(3) . ?
N16_1 C17_1 1.306(4) . ?
C17_1 C18_1 1.444(4) . ?
C17_1 C17A_1 1.493(4) . ?
C18_1 N19_1 1.307(4) . ?
C18_1 C18A_1 1.495(4) . ?
N19_1 O20_1 1.374(3) . ?
O21_1 N22_1 1.384(4) . ?
N22_1 C23_1 1.297(4) . ?
C23_1 C24_1 1.459(5) . ?
C23_1 C23A_1 1.497(5) . ?
C24_1 N25_1 1.298(4) . ?
C24_1 C24A_1 1.498(5) . ?
N25_1 O26_1 1.372(4) . ?
C27_1 C28_1 1.394(3) . ?
C27_1 C32_1 1.396(4) . ?
C28_1 N29_1 1.335(4) . ?
C28_1 H28_1 0.9500 . ?
N29_1 C30_1 1.342(3) . ?
C30_1 C31_1 1.387(4) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.383(4) . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
C10A_1 H10A_1 0.9800 . ?
C10A_1 H10B_1 0.9800 . ?
C10A_1 H10C_1 0.9800 . ?
C11A_1 H11A_1 0.9800 . ?
C11A_1 H11B_1 0.9800 . ?
C11A_1 H11C_1 0.9800 . ?
C17A_1 H17A_1 0.9800 . ?
C17A_1 H17B_1 0.9800 . ?
C17A_1 H17C_1 0.9800 . ?
C18A_1 H18A_1 0.9800 . ?
C18A_1 H18B_1 0.9800 . ?
C18A_1 H18C_1 0.9800 . ?
C23A_1 H23A_1 0.9800 . ?
C23A_1 H23B_1 0.9800 . ?
C23A_1 H23C_1 0.9800 . ?
C24A_1 H24A_1 0.9800 . ?
C24A_1 H24B_1 0.9800 . ?
C24A_1 H24C_1 0.9800 . ?
C1_2 C2_2 1.389(3) . ?
C1_2 C6_2 1.394(4) . ?
C1_2 B7_2 1.597(4) . ?
C17_2 N16_2 1.304(4) . ?
C17_2 C18_2 1.467(5) . ?
C17_2 C17A_2 1.502(5) . ?
Fe2_2 N25_2 1.895(3) . ?
Fe2_2 N22_2 1.901(3) . ?
Fe2_2 N12_2 1.906(3) . ?
Fe2_2 N16_2 1.906(3) . ?
Fe2_2 N9_2 1.906(3) . ?
Fe2_2 N19_2 1.917(3) . ?
C2_2 N3_2 1.343(3) . ?
C2_2 H2_2 0.9500 . ?
N3_2 C4_2 1.338(4) . ?
N3_2 Pd1 2.026(2) 2_776 ?
C4_2 C5_2 1.384(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.379(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
B7_2 O21_2 1.469(5) . ?
B7_2 O15_2 1.487(4) . ?
B7_2 O8_2 1.501(5) . ?
O8_2 N9_2 1.381(3) . ?
N9_2 C10_2 1.297(4) . ?
C10_2 C11_2 1.452(4) . ?
C10_2 C10A_2 1.485(4) . ?
C11_2 N12_2 1.302(4) . ?
C11_2 C11A_2 1.490(4) . ?
N12_2 O13_2 1.381(3) . ?
O13_2 B14_2 1.487(4) . ?
B14_2 O26_2 1.484(5) . ?
B14_2 O20_2 1.491(4) . ?
B14_2 C27_2 1.599(4) . ?
O15_2 N16_2 1.386(3) . ?
C18_2 N19_2 1.290(4) . ?
C18_2 C18A_2 1.500(5) . ?
N19_2 O20_2 1.380(4) . ?
O21_2 N22_2 1.382(3) . ?
N22_2 C23_2 1.298(4) . ?
C23_2 C24_2 1.460(4) . ?
C23_2 C23A_2 1.487(5) . ?
C24_2 N25_2 1.297(4) . ?
C24_2 C24A_2 1.492(5) . ?
N25_2 O26_2 1.378(3) . ?
C27_2 C28_2 1.390(3) . ?
C27_2 C32_2 1.398(4) . ?
C28_2 N29_2 1.346(3) . ?
C28_2 H28_2 0.9500 . ?
N29_2 C30_2 1.341(3) . ?
C30_2 C31_2 1.386(4) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.385(4) . ?
C31_2 H31_2 0.9500 . ?
C32_2 H32_2 0.9500 . ?
C10A_2 H10A_2 0.9800 . ?
C10A_2 H10B_2 0.9800 . ?
C10A_2 H10C_2 0.9800 . ?
C11A_2 H11A_2 0.9800 . ?
C11A_2 H11B_2 0.9800 . ?
C11A_2 H11C_2 0.9800 . ?
C17A_2 H17A_2 0.9800 . ?
C17A_2 H17B_2 0.9800 . ?
C17A_2 H17C_2 0.9800 . ?
C18A_2 H18A_2 0.9800 . ?
C18A_2 H18B_2 0.9800 . ?
C18A_2 H18C_2 0.9800 . ?
C23A_2 H23A_2 0.9800 . ?
C23A_2 H23B_2 0.9800 . ?
C23A_2 H23C_2 0.9800 . ?
C24A_2 H24A_2 0.9800 . ?
C24A_2 H24B_2 0.9800 . ?
C24A_2 H24C_2 0.9800 . ?
C1_3 C2_3 1.390(3) . ?
C1_3 C6_3 1.396(4) . ?
C1_3 B7_3 1.595(4) . ?
C2_3 N3_3 1.349(3) . ?
C2_3 H2_3 0.9500 . ?
Fe3_3 N12_3 1.893(3) . ?
Fe3_3 N16_3 1.904(3) . ?
Fe3_3 N9_3 1.904(3) . ?
Fe3_3 N25_3 1.907(3) . ?
Fe3_3 N19_3 1.908(3) . ?
Fe3_3 N22_3 1.914(3) . ?
N3_3 C4_3 1.344(4) . ?
C4_3 C5_3 1.377(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.382(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
B7_3 O15_3 1.477(5) . ?
B7_3 O8_3 1.479(4) . ?
B7_3 O21_3 1.493(5) . ?
O8_3 N9_3 1.376(3) . ?
N9_3 C10_3 1.301(4) . ?
C10_3 C11_3 1.447(5) . ?
C10_3 C10A_3 1.498(5) . ?
C11_3 N12_3 1.302(4) . ?
C11_3 C11A_3 1.494(5) . ?
N12_3 O13_3 1.378(4) . ?
O13_3 B14_3 1.481(5) . ?
B14_3 O20_3 1.486(5) . ?
B14_3 O26_3 1.492(5) . ?
B14_3 C27_3 1.594(4) . ?
O15_3 N16_3 1.375(3) . ?
N16_3 C17_3 1.295(4) . ?
C17_3 C18_3 1.459(5) . ?
C17_3 C17A_3 1.494(4) . ?
C18_3 N19_3 1.306(4) . ?
C18_3 C18A_3 1.488(5) . ?
N19_3 O20_3 1.376(4) . ?
O21_3 N22_3 1.374(4) . ?
N22_3 C23_3 1.289(5) . ?
C23_3 C24_3 1.452(5) . ?
C23_3 C23A_3 1.497(5) . ?
C24_3 N25_3 1.303(5) . ?
C24_3 C24A_3 1.490(5) . ?
N25_3 O26_3 1.373(4) . ?
C27_3 C28_3 1.387(3) . ?
C27_3 C32_3 1.394(4) . ?
C28_3 N29_3 1.344(3) . ?
C28_3 H28_3 0.9500 . ?
N29_3 C30_3 1.340(4) . ?
C30_3 C31_3 1.383(5) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.384(4) . ?
C31_3 H31_3 0.9500 . ?
C32_3 H32_3 0.9500 . ?
C10A_3 H10A_3 0.9800 . ?
C10A_3 H10B_3 0.9800 . ?
C10A_3 H10C_3 0.9800 . ?
C11A_3 H11A_3 0.9800 . ?
C11A_3 H11B_3 0.9800 . ?
C11A_3 H11C_3 0.9800 . ?
C17A_3 H17A_3 0.9800 . ?
C17A_3 H17B_3 0.9800 . ?
C17A_3 H17C_3 0.9800 . ?
C18A_3 H18A_3 0.9800 . ?
C18A_3 H18B_3 0.9800 . ?
C18A_3 H18C_3 0.9800 . ?
C23A_3 H23A_3 0.9800 . ?
C23A_3 H23B_3 0.9800 . ?
C23A_3 H23C_3 0.9800 . ?
C24A_3 H24A_3 0.9800 . ?
C24A_3 H24B_3 0.9800 . ?
C24A_3 H24C_3 0.9800 . ?
C1_4 C2_4 1.389(3) . ?
C1_4 C6_4 1.393(4) . ?
C1_4 B7_4 1.596(4) . ?
C2_4 N3_4 1.345(3) . ?
C2_4 H2_4 0.9500 . ?
N3_4 C4_4 1.335(4) . ?
Fe4_4 N22_4 1.898(3) . ?
Fe4_4 N16_4 1.906(3) . ?
Fe4_4 N19_4 1.907(3) . ?
Fe4_4 N25_4 1.907(2) . ?
Fe4_4 N12_4 1.911(3) . ?
Fe4_4 N9_4 1.913(2) . ?
C4_4 C5_4 1.381(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.388(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
B7_4 O15_4 1.485(4) . ?
B7_4 O21_4 1.485(4) . ?
B7_4 O8_4 1.500(4) . ?
O8_4 N9_4 1.383(3) . ?
N9_4 C10_4 1.296(4) . ?
C10_4 C11_4 1.455(4) . ?
C10_4 C10A_4 1.497(4) . ?
C11_4 N12_4 1.302(3) . ?
C11_4 C11A_4 1.489(4) . ?
N12_4 O13_4 1.374(3) . ?
O13_4 B14_4 1.493(4) . ?
B14_4 O20_4 1.491(4) . ?
B14_4 O26_4 1.492(4) . ?
B14_4 C27_4 1.594(4) . ?
O15_4 N16_4 1.383(3) . ?
N16_4 C17_4 1.304(4) . ?
C17_4 C18_4 1.456(4) . ?
C17_4 C17A_4 1.489(4) . ?
C18_4 N19_4 1.299(4) . ?
C18_4 C18A_4 1.491(4) . ?
N19_4 O20_4 1.378(3) . ?
O21_4 N22_4 1.370(3) . ?
N22_4 C23_4 1.302(4) . ?
C23_4 C24_4 1.452(4) . ?
C23_4 C23A_4 1.492(4) . ?
C24_4 N25_4 1.301(4) . ?
C24_4 C24A_4 1.491(4) . ?
N25_4 O26_4 1.380(3) . ?
C27_4 C28_4 1.393(3) . ?
C27_4 C32_4 1.393(4) . ?
C28_4 N29_4 1.345(3) . ?
C28_4 H28_4 0.9500 . ?
N29_4 C30_4 1.342(4) . ?
C30_4 C31_4 1.383(4) . ?
C30_4 H30_4 0.9500 . ?
C31_4 C32_4 1.389(4) . ?
C31_4 H31_4 0.9500 . ?
C32_4 H32_4 0.9500 . ?
C10A_4 H10A_4 0.9800 . ?
C10A_4 H10B_4 0.9800 . ?
C10A_4 H10C_4 0.9800 . ?
C11A_4 H11A_4 0.9800 . ?
C11A_4 H11B_4 0.9800 . ?
C11A_4 H11C_4 0.9800 . ?
C17A_4 H17A_4 0.9800 . ?
C17A_4 H17B_4 0.9800 . ?
C17A_4 H17C_4 0.9800 . ?
C18A_4 H18A_4 0.9800 . ?
C18A_4 H18B_4 0.9800 . ?
C18A_4 H18C_4 0.9800 . ?
C23A_4 H23A_4 0.9800 . ?
C23A_4 H23B_4 0.9800 . ?
C23A_4 H23C_4 0.9800 . ?
C24A_4 H24A_4 0.9800 . ?
C24A_4 H24B_4 0.9800 . ?
C24A_4 H24C_4 0.9800 . ?
C1_5 C2_5 1.395(3) . ?
C1_5 C6_5 1.396(4) . ?
C1_5 B7_5 1.601(4) . ?
C2_5 N3_5 1.345(3) . ?
C2_5 H2_5 0.9500 . ?
N3_5 C4_5 1.349(4) . ?
C4_5 C5_5 1.375(4) . ?
C4_5 H4_5 0.9500 . ?
Fe5_5 N22_5 1.902(3) . ?
Fe5_5 N16_5 1.904(3) . ?
Fe5_5 N19_5 1.905(3) . ?
Fe5_5 N12_5 1.905(3) . ?
Fe5_5 N25_5 1.906(3) . ?
Fe5_5 N9_5 1.915(3) . ?
C5_5 C6_5 1.386(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
B7_5 O15_5 1.483(4) . ?
B7_5 O21_5 1.487(4) . ?
B7_5 O8_5 1.491(4) . ?
O8_5 N9_5 1.379(3) . ?
N9_5 C10_5 1.297(4) . ?
C10_5 C11_5 1.453(4) . ?
C10_5 C10A_5 1.495(4) . ?
C11_5 N12_5 1.301(4) . ?
C11_5 C11A_5 1.489(4) . ?
N12_5 O13_5 1.380(3) . ?
O13_5 B14_5 1.487(4) . ?
B14_5 O20_5 1.485(4) . ?
B14_5 O26_5 1.485(4) . ?
B14_5 C27_5 1.600(4) . ?
O15_5 N16_5 1.376(3) . ?
N16_5 C17_5 1.292(4) . ?
C17_5 C18_5 1.445(4) . ?
C17_5 C17A_5 1.494(4) . ?
C18_5 N19_5 1.297(4) . ?
C18_5 C18A_5 1.500(4) . ?
N19_5 O20_5 1.377(3) . ?
O21_5 N22_5 1.380(3) . ?
N22_5 C23_5 1.305(4) . ?
C23_5 C24_5 1.453(4) . ?
C23_5 C23A_5 1.499(4) . ?
C24_5 N25_5 1.303(4) . ?
C24_5 C24A_5 1.493(4) . ?
N25_5 O26_5 1.380(3) . ?
C27_5 C28_5 1.390(3) . ?
C27_5 C32_5 1.399(4) . ?
C28_5 N29_5 1.344(3) . ?
C28_5 H28_5 0.9500 . ?
N29_5 C30_5 1.341(4) . ?
C30_5 C31_5 1.385(4) . ?
C30_5 H30_5 0.9500 . ?
C31_5 C32_5 1.384(4) . ?
C31_5 H31_5 0.9500 . ?
C32_5 H32_5 0.9500 . ?
C10A_5 H10A_5 0.9800 . ?
C10A_5 H10B_5 0.9800 . ?
C10A_5 H10C_5 0.9800 . ?
C11A_5 H11A_5 0.9800 . ?
C11A_5 H11B_5 0.9800 . ?
C11A_5 H11C_5 0.9800 . ?
C17A_5 H17A_5 0.9800 . ?
C17A_5 H17B_5 0.9800 . ?
C17A_5 H17C_5 0.9800 . ?
C18A_5 H18A_5 0.9800 . ?
C18A_5 H18B_5 0.9800 . ?
C18A_5 H18C_5 0.9800 . ?
C23A_5 H23A_5 0.9800 . ?
C23A_5 H23B_5 0.9800 . ?
C23A_5 H23C_5 0.9800 . ?
C24A_5 H24A_5 0.9800 . ?
C24A_5 H24B_5 0.9800 . ?
C24A_5 H24C_5 0.9800 . ?
C1_6 C2_6 1.391(3) . ?
C1_6 C6_6 1.391(4) . ?
C1_6 B7_6 1.602(4) . ?
C2_6 N3_6 1.346(3) . ?
C2_6 H2_6 0.9500 . ?
N3_6 C4_6 1.342(4) . ?
C4_6 C5_6 1.377(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.390(4) . ?
C5_6 H5_6 0.9500 . ?
Fe6_6 N22_6b 1.882(13) . ?
Fe6_6 N12_6a 1.888(6) . ?
Fe6_6 N9_6b 1.890(12) . ?
Fe6_6 N9_6a 1.894(6) . ?
Fe6_6 N25_6a 1.899(6) . ?
Fe6_6 N19_6b 1.904(15) . ?
Fe6_6 N16_6b 1.905(13) . ?
Fe6_6 N19_6a 1.918(7) . ?
Fe6_6 N25_6b 1.922(11) . ?
Fe6_6 N22_6a 1.925(6) . ?
Fe6_6 N16_6a 1.926(6) . ?
Fe6_6 N12_6b 1.948(12) . ?
C6_6 H6_6 0.9500 . ?
B7_6 O15_6b 1.445(9) . ?
B7_6 O8_6b 1.476(9) . ?
B7_6 O21_6a 1.476(5) . ?
B7_6 O8_6a 1.483(5) . ?
B7_6 O15_6a 1.490(6) . ?
B7_6 O21_6b 1.511(8) . ?
B14_6 O20_6b 1.442(10) . ?
B14_6 O26_6b 1.447(9) . ?
B14_6 O13_6a 1.457(6) . ?
B14_6 O20_6a 1.499(6) . ?
B14_6 O26_6a 1.509(7) . ?
B14_6 O13_6b 1.515(10) . ?
B14_6 C27_6 1.601(4) . ?
C27_6 C28_6 1.389(3) . ?
C27_6 C32_6 1.398(5) . ?
C28_6 N29_6 1.349(3) . ?
C28_6 H28_6 0.9500 . ?
N29_6 C30_6 1.335(4) . ?
N29_6 Pd1 2.031(3) 2_776 ?
C30_6 C31_6 1.395(5) . ?
C30_6 H30_6 0.9500 . ?
C31_6 C32_6 1.379(5) . ?
C31_6 H31_6 0.9500 . ?
C32_6 H32_6 0.9500 . ?
O8_6a N9_6a 1.381(6) . ?
N9_6a C10_6a 1.307(7) . ?
C10_6a C11_6a 1.462(8) . ?
C10_6a C10A_6a 1.490(7) . ?
C11_6a N12_6a 1.298(7) . ?
C11_6a C11A_6a 1.499(7) . ?
N12_6a O13_6a 1.376(6) . ?
O15_6a N16_6a 1.387(6) . ?
N16_6a C17_6a 1.318(8) . ?
C17_6a C18_6a 1.457(8) . ?
C17_6a C17A_6a 1.508(8) . ?
C18_6a N19_6a 1.295(7) . ?
C18_6a C18A_6a 1.495(7) . ?
N19_6a O20_6a 1.390(7) . ?
O21_6a N22_6a 1.373(6) . ?
N22_6a C23_6a 1.298(8) . ?
C23_6a C24_6a 1.467(8) . ?
C23_6a C23A_6a 1.497(8) . ?
C24_6a N25_6a 1.297(7) . ?
C24_6a C24A_6a 1.495(7) . ?
N25_6a O26_6a 1.380(6) . ?
C10A_6a H10A_6a 0.9800 . ?
C10A_6a H10B_6a 0.9800 . ?
C10A_6a H10C_6a 0.9800 . ?
C11A_6a H11A_6a 0.9800 . ?
C11A_6a H11B_6a 0.9800 . ?
C11A_6a H11C_6a 0.9800 . ?
C17A_6a H17A_6a 0.9800 . ?
C17A_6a H17B_6a 0.9800 . ?
C17A_6a H17C_6a 0.9800 . ?
C18A_6a H18A_6a 0.9800 . ?
C18A_6a H18B_6a 0.9800 . ?
C18A_6a H18C_6a 0.9800 . ?
C23A_6a H23A_6a 0.9800 . ?
C23A_6a H23B_6a 0.9800 . ?
C23A_6a H23C_6a 0.9800 . ?
C24A_6a H24A_6a 0.9800 . ?
C24A_6a H24B_6a 0.9800 . ?
C24A_6a H24C_6a 0.9800 . ?
O8_6b N9_6b 1.389(12) . ?
N9_6b C10_6b 1.298(10) . ?
C10_6b C11_6b 1.468(12) . ?
C10_6b C10A_6b 1.497(10) . ?
C11_6b N12_6b 1.287(10) . ?
C11_6b C11A_6b 1.496(10) . ?
N12_6b O13_6b 1.372(12) . ?
O15_6b N16_6b 1.382(12) . ?
N16_6b C17_6b 1.300(11) . ?
C17_6b C18_6b 1.471(12) . ?
C17_6b C17A_6b 1.505(10) . ?
C18_6b N19_6b 1.290(10) . ?
C18_6b C18A_6b 1.497(10) . ?
N19_6b O20_6b 1.383(14) . ?
O21_6b N22_6b 1.385(13) . ?
N22_6b C23_6b 1.298(10) . ?
C23_6b C24_6b 1.473(12) . ?
C23_6b C23A_6b 1.497(10) . ?
C24_6b N25_6b 1.291(10) . ?
C24_6b C24A_6b 1.498(10) . ?
N25_6b O26_6b 1.354(12) . ?
C10A_6b H10A_6b 0.9800 . ?
C10A_6b H10B_6b 0.9800 . ?
C10A_6b H10C_6b 0.9800 . ?
C11A_6b H11A_6b 0.9800 . ?
C11A_6b H11B_6b 0.9800 . ?
C11A_6b H11C_6b 0.9800 . ?
C17A_6b H17A_6b 0.9800 . ?
C17A_6b H17B_6b 0.9800 . ?
C17A_6b H17C_6b 0.9800 . ?
C18A_6b H18A_6b 0.9800 . ?
C18A_6b H18B_6b 0.9800 . ?
C18A_6b H18C_6b 0.9800 . ?
C23A_6b H23A_6b 0.9800 . ?
C23A_6b H23B_6b 0.9800 . ?
C23A_6b H23C_6b 0.9800 . ?
C24A_6b H24A_6b 0.9800 . ?
C24A_6b H24B_6b 0.9800 . ?
C24A_6b H24C_6b 0.9800 . ?
C1_20 C6_20 1.348(9) . ?
C1_20 C2_20 1.410(9) . ?
C1_20 C7_20 1.524(9) . ?
C2_20 C3_20 1.349(8) . ?
C2_20 H2_20 0.9500 . ?
C3_20 C4_20 1.344(10) . ?
C3_20 H3_20 0.9500 . ?
C4_20 C5_20 1.391(10) . ?
C4_20 H4_20 0.9500 . ?
C5_20 C6_20 1.389(8) . ?
C5_20 H5_20 0.9500 . ?
C6_20 H6_20 0.9500 . ?
C7_20 H7A_20 0.9800 . ?
C7_20 H7B_20 0.9800 . ?
C7_20 H7C_20 0.9800 . ?
C1_21c C6_21c 1.382(10) . ?
C1_21c C2_21c 1.392(10) . ?
C1_21c C7_21c 1.493(9) . ?
C2_21c C3_21c 1.375(9) . ?
C2_21c H2_21c 0.9500 . ?
C3_21c C4_21c 1.388(11) . ?
C3_21c H3_21c 0.9500 . ?
C4_21c C5_21c 1.357(12) . ?
C4_21c H4_21c 0.9500 . ?
C5_21c C6_21c 1.388(9) . ?
C5_21c H5_21c 0.9500 . ?
C6_21c H6_21c 0.9500 . ?
C7_21c H7A_21c 0.9800 . ?
C7_21c H7B_21c 0.9800 . ?
C7_21c H7C_21c 0.9800 . ?
C1_22d C2_22d 1.385(10) . ?
C1_22d C6_22d 1.399(10) . ?
C1_22d C7_22d 1.483(9) . ?
C2_22d C3_22d 1.386(9) . ?
C2_22d H2_22d 0.9500 . ?
C3_22d C4_22d 1.380(11) . ?
C3_22d H3_22d 0.9500 . ?
C4_22d C5_22d 1.371(12) . ?
C4_22d H4_22d 0.9500 . ?
C5_22d C6_22d 1.379(9) . ?
C5_22d H5_22d 0.9500 . ?
C6_22d H6_22d 0.9500 . ?
C7_22d H7A_22d 0.9800 . ?
C7_22d H7B_22d 0.9800 . ?
C7_22d H7C_22d 0.9800 . ?
C1_28 C6_28 1.378(8) . ?
C1_28 C2_28 1.390(8) . ?
C1_28 C7_28 1.513(8) . ?
C2_28 C3_28 1.391(8) . ?
C2_28 H2_28 0.9500 . ?
C3_28 C4_28 1.378(9) . ?
C3_28 H3_28 0.9500 . ?
C4_28 C5_28 1.376(9) . ?
C4_28 H4_28 0.9500 . ?
C5_28 C6_28 1.400(8) . ?
C5_28 H5_28 0.9500 . ?
C6_28 H6_28 0.9500 . ?
C7_28 H7A_28 0.9800 . ?
C7_28 H7B_28 0.9800 . ?
C7_28 H7C_28 0.9800 . ?
C1_23 C2_23 1.389(7) . ?
C1_23 C6_23 1.423(7) . ?
C1_23 C7_23 1.500(7) . ?
C2_23 C3_23 1.374(7) . ?
C2_23 H2_23 0.9500 . ?
C3_23 C4_23 1.417(8) . ?
C3_23 H3_23 0.9500 . ?
C4_23 C5_23 1.380(8) . ?
C4_23 H4_23 0.9500 . ?
C5_23 C6_23 1.369(7) . ?
C5_23 H5_23 0.9500 . ?
C6_23 H6_23 0.9500 . ?
C7_23 H7A_23 0.9800 . ?
C7_23 H7B_23 0.9800 . ?
C7_23 H7C_23 0.9800 . ?
C1_24 C6_24 1.371(6) . ?
C1_24 C2_24 1.403(7) . ?
C1_24 C7_24 1.510(6) . ?
C2_24 C3_24 1.394(7) . ?
C2_24 H2_24 0.9500 . ?
C3_24 C4_24 1.368(8) . ?
C3_24 H3_24 0.9500 . ?
C4_24 C5_24 1.384(8) . ?
C4_24 H4_24 0.9500 . ?
C5_24 C6_24 1.376(6) . ?
C5_24 H5_24 0.9500 . ?
C6_24 H6_24 0.9500 . ?
C7_24 H7A_24 0.9800 . ?
C7_24 H7B_24 0.9800 . ?
C7_24 H7C_24 0.9800 . ?
C1_25e C2_25e 1.395(7) . ?
C1_25e C6_25e 1.403(6) . ?
C1_25e C7_25e 1.515(6) . ?
C2_25e C3_25e 1.393(7) . ?
C2_25e H2_25e 0.9500 . ?
C3_25e C4_25e 1.399(8) . ?
C3_25e H3_25e 0.9500 . ?
C4_25e C5_25e 1.374(7) . ?
C4_25e H4_25e 0.9500 . ?
C5_25e C6_25e 1.393(7) . ?
C5_25e H5_25e 0.9500 . ?
C6_25e H6_25e 0.9500 . ?
C7_25e H7A_25e 0.9800 . ?
C7_25e H7B_25e 0.9800 . ?
C7_25e H7C_25e 0.9800 . ?
C1_26a C2_26a 1.363(8) . ?
C1_26a C6_26a 1.385(9) . ?
C1_26a C7_26a 1.503(8) . ?
C2_26a C3_26a 1.368(7) . ?
C2_26a H2_26a 0.9500 . ?
C3_26a C4_26a 1.368(9) . ?
C3_26a H3_26a 0.9500 . ?
C4_26a C5_26a 1.351(9) . ?
C4_26a H4_26a 0.9500 . ?
C5_26a C6_26a 1.395(8) . ?
C5_26a H5_26a 0.9500 . ?
C6_26a H6_26a 0.9500 . ?
C7_26a H7A_26a 0.9800 . ?
C7_26a H7B_26a 0.9800 . ?
C7_26a H7C_26a 0.9800 . ?
C1_27b C6_27b 1.390(10) . ?
C1_27b C2_27b 1.396(10) . ?
C1_27b C7_27b 1.480(9) . ?
C2_27b C3_27b 1.381(9) . ?
C2_27b H2_27b 0.9500 . ?
C3_27b C4_27b 1.422(13) . ?
C3_27b H3_27b 0.9500 . ?
C4_27b C5_27b 1.382(13) . ?
C4_27b H4_27b 0.9500 . ?
C5_27b C6_27b 1.397(9) . ?
C5_27b H5_27b 0.9500 . ?
C6_27b H6_27b 0.9500 . ?
C7_27b H7A_27b 0.9800 . ?
C7_27b H7B_27b 0.9800 . ?
C7_27b H7C_27b 0.9800 . ?
N1_30 O2_30 1.206(5) . ?
N1_30 O4_30g 1.212(6) . ?
N1_30 O3_30 1.221(6) . ?
N1_31 O4_31 1.208(4) . ?
N1_31 O3_31 1.238(5) . ?
N1_31 O2_31 1.266(5) . ?
N1_32 O4_32 1.241(4) . ?
N1_32 O2_32 1.242(4) . ?
N1_32 O3_32 1.245(4) . ?
N1_33 O3_33 1.115(13) . ?
N1_33 O2_33 1.117(14) . ?
N1_33 O4_33 1.200(9) . ?
O2_33 O3_33 1.707(16) . ?
N1_34 O2_34 1.163(6) . ?
N1_34 O3_34 1.233(5) . ?
N1_34 O4_34 1.314(6) . ?
N1_40 C2_40 1.134(10) . ?
C2_40 C3_40 1.562(13) . ?
C3_40 H3A_40 0.9800 . ?
C3_40 H3B_40 0.9800 . ?
C3_40 H3C_40 0.9800 . ?
N1_41 C2_41 1.205(9) . ?
C2_41 C3_41 1.438(10) . ?
C3_41 H3A_41 0.9800 . ?
C3_41 H3B_41 0.9800 . ?
C3_41 H3C_41 0.9800 . ?
N1_42 C2_42 1.144(13) . ?
C2_42 C3_42 1.492(14) . ?
C3_42 H3A_42 0.9800 . ?
C3_42 H3B_42 0.9800 . ?
C3_42 H3C_42 0.9800 . ?
N1_43 C2_43 1.131(7) . ?
C2_43 C3_43 1.454(7) . ?
C3_43 H3A_43 0.9800 . ?
C3_43 H3B_43 0.9800 . ?
C3_43 H3C_43 0.9800 . ?
C3_44 C2_44 1.352(13) . ?
C3_44 H3A_44 0.9800 . ?
C3_44 H3B_44 0.9800 . ?
C3_44 H3C_44 0.9800 . ?
C2_44 N1_44 1.155(13) . ?
N1_47 C2_47 1.163(11) . ?
C3_47 C2_47 1.402(12) . ?
C3_47 H3A_47 0.9800 . ?
C3_47 H3B_47 0.9800 . ?
C3_47 H3C_47 0.9800 . ?
C1_25f C6_25f 1.386(10) . ?
C1_25f C2_25f 1.388(10) . ?
C1_25f C7_25f 1.516(10) . ?
C2_25f C3_25f 1.387(9) . ?
C2_25f H2_25f 0.9500 . ?
C3_25f C4_25f 1.384(12) . ?
C3_25f H3_25f 0.9500 . ?
C4_25f C5_25f 1.379(13) . ?
C4_25f H4_25f 0.9500 . ?
C5_25f C6_25f 1.385(9) . ?
C5_25f H5_25f 0.9500 . ?
C6_25f H6_25f 0.9500 . ?
C7_25f H7A_25f 0.9800 . ?
C7_25f H7B_25f 0.9800 . ?
C7_25f H7C_25f 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
N3_4 Pd1 N3_5 87.47(10) . . ?
N3_4 Pd1 N3_2 178.23(10) . 2_776 ?
N3_5 Pd1 N3_2 90.76(10) . 2_776 ?
N3_4 Pd1 N29_6 89.95(11) . 2_776 ?
N3_5 Pd1 N29_6 177.12(10) . 2_776 ?
N3_2 Pd1 N29_6 91.81(11) 2_776 2_776 ?
N3_3 Pd2 N29_5 90.10(10) . . ?
N3_3 Pd2 N3_6 89.36(10) . . ?
N29_5 Pd2 N3_6 177.10(10) . . ?
N3_3 Pd2 N3_1 178.45(10) . 2_776 ?
N29_5 Pd2 N3_1 90.08(10) . 2_776 ?
N3_6 Pd2 N3_1 90.54(10) . 2_776 ?
N29_3 Pd3 N29_1 179.20(10) . . ?
N29_3 Pd3 N29_2 90.97(10) . . ?
N29_1 Pd3 N29_2 89.61(10) . . ?
N29_3 Pd3 N29_4 89.29(10) . . ?
N29_1 Pd3 N29_4 90.12(10) . . ?
N29_2 Pd3 N29_4 179.38(9) . . ?
N19_1 Fe1_1 N16_1 77.73(11) . . ?
N19_1 Fe1_1 N22_1 116.52(12) . . ?
N16_1 Fe1_1 N22_1 87.35(12) . . ?
N19_1 Fe1_1 N12_1 88.06(11) . . ?
N16_1 Fe1_1 N12_1 117.68(11) . . ?
N22_1 Fe1_1 N12_1 149.04(12) . . ?
N19_1 Fe1_1 N9_1 152.68(12) . . ?
N16_1 Fe1_1 N9_1 87.86(12) . . ?
N22_1 Fe1_1 N9_1 85.41(12) . . ?
N12_1 Fe1_1 N9_1 78.16(11) . . ?
N19_1 Fe1_1 N25_1 87.06(12) . . ?
N16_1 Fe1_1 N25_1 151.47(12) . . ?
N22_1 Fe1_1 N25_1 77.96(12) . . ?
N12_1 Fe1_1 N25_1 85.32(12) . . ?
N9_1 Fe1_1 N25_1 114.78(12) . . ?
C2_1 C1_1 C6_1 116.7(3) . . ?
C2_1 C1_1 B7_1 120.1(3) . . ?
C6_1 C1_1 B7_1 123.1(3) . . ?
N3_1 C2_1 C1_1 123.3(3) . . ?
N3_1 C2_1 H2_1 118.3 . . ?
C1_1 C2_1 H2_1 118.3 . . ?
C2_1 N3_1 C4_1 118.9(3) . . ?
C2_1 N3_1 Pd2 119.5(2) . 2_776 ?
C4_1 N3_1 Pd2 121.6(2) . 2_776 ?
N3_1 C4_1 C5_1 122.2(3) . . ?
N3_1 C4_1 H4_1 118.9 . . ?
C5_1 C4_1 H4_1 118.9 . . ?
C4_1 C5_1 C6_1 118.3(3) . . ?
C4_1 C5_1 H5_1 120.9 . . ?
C6_1 C5_1 H5_1 120.9 . . ?
C5_1 C6_1 C1_1 120.4(3) . . ?
C5_1 C6_1 H6_1 119.8 . . ?
C1_1 C6_1 H6_1 119.8 . . ?
O21_1 B7_1 O15_1 111.4(3) . . ?
O21_1 B7_1 O8_1 110.2(3) . . ?
O15_1 B7_1 O8_1 110.3(3) . . ?
O21_1 B7_1 C1_1 109.8(3) . . ?
O15_1 B7_1 C1_1 106.8(3) . . ?
O8_1 B7_1 C1_1 108.2(3) . . ?
N9_1 O8_1 B7_1 112.0(2) . . ?
C10_1 N9_1 O8_1 117.1(3) . . ?
C10_1 N9_1 Fe1_1 119.4(2) . . ?
O8_1 N9_1 Fe1_1 122.6(2) . . ?
N9_1 C10_1 C11_1 111.4(3) . . ?
N9_1 C10_1 C10A_1 123.9(3) . . ?
C11_1 C10_1 C10A_1 124.7(3) . . ?
N12_1 C11_1 C10_1 111.2(3) . . ?
N12_1 C11_1 C11A_1 124.1(3) . . ?
C10_1 C11_1 C11A_1 124.7(3) . . ?
C11_1 N12_1 O13_1 116.3(3) . . ?
C11_1 N12_1 Fe1_1 119.4(2) . . ?
O13_1 N12_1 Fe1_1 123.15(18) . . ?
N12_1 O13_1 B14_1 110.9(2) . . ?
O26_1 B14_1 O20_1 110.3(3) . . ?
O26_1 B14_1 O13_1 110.1(3) . . ?
O20_1 B14_1 O13_1 110.9(2) . . ?
O26_1 B14_1 C27_1 110.7(2) . . ?
O20_1 B14_1 C27_1 105.5(3) . . ?
O13_1 B14_1 C27_1 109.4(2) . . ?
N16_1 O15_1 B7_1 111.5(2) . . ?
C17_1 N16_1 O15_1 116.5(3) . . ?
C17_1 N16_1 Fe1_1 119.7(2) . . ?
O15_1 N16_1 Fe1_1 122.60(19) . . ?
N16_1 C17_1 C18_1 111.2(3) . . ?
N16_1 C17_1 C17A_1 122.4(3) . . ?
C18_1 C17_1 C17A_1 126.5(3) . . ?
N19_1 C18_1 C17_1 110.9(3) . . ?
N19_1 C18_1 C18A_1 123.2(3) . . ?
C17_1 C18_1 C18A_1 125.8(3) . . ?
C18_1 N19_1 O20_1 116.2(3) . . ?
C18_1 N19_1 Fe1_1 120.0(2) . . ?
O20_1 N19_1 Fe1_1 122.65(19) . . ?
N19_1 O20_1 B14_1 112.3(2) . . ?
N22_1 O21_1 B7_1 111.2(2) . . ?
C23_1 N22_1 O21_1 116.5(3) . . ?
C23_1 N22_1 Fe1_1 119.6(2) . . ?
O21_1 N22_1 Fe1_1 122.52(19) . . ?
N22_1 C23_1 C24_1 111.3(3) . . ?
N22_1 C23_1 C23A_1 124.3(3) . . ?
C24_1 C23_1 C23A_1 124.4(3) . . ?
N25_1 C24_1 C23_1 111.2(3) . . ?
N25_1 C24_1 C24A_1 124.5(3) . . ?
C23_1 C24_1 C24A_1 124.3(3) . . ?
C24_1 N25_1 O26_1 117.4(3) . . ?
C24_1 N25_1 Fe1_1 119.4(2) . . ?
O26_1 N25_1 Fe1_1 122.4(2) . . ?
N25_1 O26_1 B14_1 112.3(2) . . ?
C28_1 C27_1 C32_1 116.7(3) . . ?
C28_1 C27_1 B14_1 118.3(3) . . ?
C32_1 C27_1 B14_1 124.9(3) . . ?
N29_1 C28_1 C27_1 123.5(3) . . ?
N29_1 C28_1 H28_1 118.2 . . ?
C27_1 C28_1 H28_1 118.2 . . ?
C28_1 N29_1 C30_1 119.0(2) . . ?
C28_1 N29_1 Pd3 120.25(19) . . ?
C30_1 N29_1 Pd3 120.7(2) . . ?
N29_1 C30_1 C31_1 121.6(3) . . ?
N29_1 C30_1 H30_1 119.2 . . ?
C31_1 C30_1 H30_1 119.2 . . ?
C32_1 C31_1 C30_1 119.0(3) . . ?
C32_1 C31_1 H31_1 120.5 . . ?
C30_1 C31_1 H31_1 120.5 . . ?
C31_1 C32_1 C27_1 120.1(3) . . ?
C31_1 C32_1 H32_1 119.9 . . ?
C27_1 C32_1 H32_1 119.9 . . ?
C10_1 C10A_1 H10A_1 109.5 . . ?
C10_1 C10A_1 H10B_1 109.5 . . ?
H10A_1 C10A_1 H10B_1 109.5 . . ?
C10_1 C10A_1 H10C_1 109.5 . . ?
H10A_1 C10A_1 H10C_1 109.5 . . ?
H10B_1 C10A_1 H10C_1 109.5 . . ?
C11_1 C11A_1 H11A_1 109.5 . . ?
C11_1 C11A_1 H11B_1 109.5 . . ?
H11A_1 C11A_1 H11B_1 109.5 . . ?
C11_1 C11A_1 H11C_1 109.5 . . ?
H11A_1 C11A_1 H11C_1 109.5 . . ?
H11B_1 C11A_1 H11C_1 109.5 . . ?
C17_1 C17A_1 H17A_1 109.5 . . ?
C17_1 C17A_1 H17B_1 109.5 . . ?
H17A_1 C17A_1 H17B_1 109.5 . . ?
C17_1 C17A_1 H17C_1 109.5 . . ?
H17A_1 C17A_1 H17C_1 109.5 . . ?
H17B_1 C17A_1 H17C_1 109.5 . . ?
C18_1 C18A_1 H18A_1 109.5 . . ?
C18_1 C18A_1 H18B_1 109.5 . . ?
H18A_1 C18A_1 H18B_1 109.5 . . ?
C18_1 C18A_1 H18C_1 109.5 . . ?
H18A_1 C18A_1 H18C_1 109.5 . . ?
H18B_1 C18A_1 H18C_1 109.5 . . ?
C23_1 C23A_1 H23A_1 109.5 . . ?
C23_1 C23A_1 H23B_1 109.5 . . ?
H23A_1 C23A_1 H23B_1 109.5 . . ?
C23_1 C23A_1 H23C_1 109.5 . . ?
H23A_1 C23A_1 H23C_1 109.5 . . ?
H23B_1 C23A_1 H23C_1 109.5 . . ?
C24_1 C24A_1 H24A_1 109.5 . . ?
C24_1 C24A_1 H24B_1 109.5 . . ?
H24A_1 C24A_1 H24B_1 109.5 . . ?
C24_1 C24A_1 H24C_1 109.5 . . ?
H24A_1 C24A_1 H24C_1 109.5 . . ?
H24B_1 C24A_1 H24C_1 109.5 . . ?
C2_2 C1_2 C6_2 116.1(3) . . ?
C2_2 C1_2 B7_2 123.6(3) . . ?
C6_2 C1_2 B7_2 120.1(3) . . ?
N16_2 C17_2 C18_2 111.4(3) . . ?
N16_2 C17_2 C17A_2 125.0(3) . . ?
C18_2 C17_2 C17A_2 123.5(3) . . ?
N25_2 Fe2_2 N22_2 78.48(12) . . ?
N25_2 Fe2_2 N12_2 86.30(13) . . ?
N22_2 Fe2_2 N12_2 116.15(12) . . ?
N25_2 Fe2_2 N16_2 117.92(14) . . ?
N22_2 Fe2_2 N16_2 87.41(13) . . ?
N12_2 Fe2_2 N16_2 150.09(14) . . ?
N25_2 Fe2_2 N9_2 150.44(12) . . ?
N22_2 Fe2_2 N9_2 86.27(13) . . ?
N12_2 Fe2_2 N9_2 77.86(12) . . ?
N16_2 Fe2_2 N9_2 86.12(12) . . ?
N25_2 Fe2_2 N19_2 87.58(13) . . ?
N22_2 Fe2_2 N19_2 152.22(14) . . ?
N12_2 Fe2_2 N19_2 86.39(12) . . ?
N16_2 Fe2_2 N19_2 77.99(12) . . ?
N9_2 Fe2_2 N19_2 115.73(14) . . ?
N3_2 C2_2 C1_2 123.4(3) . . ?
N3_2 C2_2 H2_2 118.3 . . ?
C1_2 C2_2 H2_2 118.3 . . ?
C4_2 N3_2 C2_2 119.3(2) . . ?
C4_2 N3_2 Pd1 120.0(2) . 2_776 ?
C2_2 N3_2 Pd1 120.71(18) . 2_776 ?
N3_2 C4_2 C5_2 121.5(3) . . ?
N3_2 C4_2 H4_2 119.3 . . ?
C5_2 C4_2 H4_2 119.3 . . ?
C6_2 C5_2 C4_2 118.6(3) . . ?
C6_2 C5_2 H5_2 120.7 . . ?
C4_2 C5_2 H5_2 120.7 . . ?
C5_2 C6_2 C1_2 121.0(3) . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C1_2 C6_2 H6_2 119.5 . . ?
O21_2 B7_2 O15_2 112.2(3) . . ?
O21_2 B7_2 O8_2 111.2(3) . . ?
O15_2 B7_2 O8_2 109.6(3) . . ?
O21_2 B7_2 C1_2 107.7(3) . . ?
O15_2 B7_2 C1_2 110.6(2) . . ?
O8_2 B7_2 C1_2 105.3(3) . . ?
N9_2 O8_2 B7_2 110.8(2) . . ?
C10_2 N9_2 O8_2 116.5(3) . . ?
C10_2 N9_2 Fe2_2 119.6(2) . . ?
O8_2 N9_2 Fe2_2 122.5(2) . . ?
N9_2 C10_2 C11_2 111.0(3) . . ?
N9_2 C10_2 C10A_2 124.9(3) . . ?
C11_2 C10_2 C10A_2 124.1(3) . . ?
N12_2 C11_2 C10_2 111.2(3) . . ?
N12_2 C11_2 C11A_2 125.1(3) . . ?
C10_2 C11_2 C11A_2 123.6(3) . . ?
C11_2 N12_2 O13_2 116.6(3) . . ?
C11_2 N12_2 Fe2_2 119.5(2) . . ?
O13_2 N12_2 Fe2_2 123.08(19) . . ?
N12_2 O13_2 B14_2 111.1(2) . . ?
O26_2 B14_2 O13_2 110.5(3) . . ?
O26_2 B14_2 O20_2 111.9(3) . . ?
O13_2 B14_2 O20_2 110.3(3) . . ?
O26_2 B14_2 C27_2 106.8(3) . . ?
O13_2 B14_2 C27_2 107.6(2) . . ?
O20_2 B14_2 C27_2 109.5(2) . . ?
N16_2 O15_2 B7_2 110.5(2) . . ?
C17_2 N16_2 O15_2 116.8(3) . . ?
C17_2 N16_2 Fe2_2 119.5(2) . . ?
O15_2 N16_2 Fe2_2 123.0(2) . . ?
N19_2 C18_2 C17_2 110.9(3) . . ?
N19_2 C18_2 C18A_2 125.2(4) . . ?
C17_2 C18_2 C18A_2 124.0(3) . . ?
C18_2 N19_2 O20_2 116.7(3) . . ?
C18_2 N19_2 Fe2_2 120.0(3) . . ?
O20_2 N19_2 Fe2_2 122.3(2) . . ?
N19_2 O20_2 B14_2 111.7(2) . . ?
N22_2 O21_2 B7_2 111.5(2) . . ?
C23_2 N22_2 O21_2 116.7(3) . . ?
C23_2 N22_2 Fe2_2 119.7(2) . . ?
O21_2 N22_2 Fe2_2 122.6(2) . . ?
N22_2 C23_2 C24_2 110.2(3) . . ?
N22_2 C23_2 C23A_2 125.6(3) . . ?
C24_2 C23_2 C23A_2 124.1(3) . . ?
N25_2 C24_2 C23_2 111.9(3) . . ?
N25_2 C24_2 C24A_2 124.2(3) . . ?
C23_2 C24_2 C24A_2 123.9(3) . . ?
C24_2 N25_2 O26_2 116.6(3) . . ?
C24_2 N25_2 Fe2_2 118.9(2) . . ?
O26_2 N25_2 Fe2_2 123.0(2) . . ?
N25_2 O26_2 B14_2 111.5(2) . . ?
C28_2 C27_2 C32_2 116.2(2) . . ?
C28_2 C27_2 B14_2 122.8(3) . . ?
C32_2 C27_2 B14_2 121.0(2) . . ?
N29_2 C28_2 C27_2 123.4(3) . . ?
N29_2 C28_2 H28_2 118.3 . . ?
C27_2 C28_2 H28_2 118.3 . . ?
C30_2 N29_2 C28_2 119.1(2) . . ?
C30_2 N29_2 Pd3 120.25(19) . . ?
C28_2 N29_2 Pd3 120.54(19) . . ?
N29_2 C30_2 C31_2 121.8(3) . . ?
N29_2 C30_2 H30_2 119.1 . . ?
C31_2 C30_2 H30_2 119.1 . . ?
C32_2 C31_2 C30_2 118.4(3) . . ?
C32_2 C31_2 H31_2 120.8 . . ?
C30_2 C31_2 H31_2 120.8 . . ?
C31_2 C32_2 C27_2 121.1(3) . . ?
C31_2 C32_2 H32_2 119.5 . . ?
C27_2 C32_2 H32_2 119.5 . . ?
C10_2 C10A_2 H10A_2 109.5 . . ?
C10_2 C10A_2 H10B_2 109.5 . . ?
H10A_2 C10A_2 H10B_2 109.5 . . ?
C10_2 C10A_2 H10C_2 109.5 . . ?
H10A_2 C10A_2 H10C_2 109.5 . . ?
H10B_2 C10A_2 H10C_2 109.5 . . ?
C11_2 C11A_2 H11A_2 109.5 . . ?
C11_2 C11A_2 H11B_2 109.5 . . ?
H11A_2 C11A_2 H11B_2 109.5 . . ?
C11_2 C11A_2 H11C_2 109.5 . . ?
H11A_2 C11A_2 H11C_2 109.5 . . ?
H11B_2 C11A_2 H11C_2 109.5 . . ?
C17_2 C17A_2 H17A_2 109.5 . . ?
C17_2 C17A_2 H17B_2 109.5 . . ?
H17A_2 C17A_2 H17B_2 109.5 . . ?
C17_2 C17A_2 H17C_2 109.5 . . ?
H17A_2 C17A_2 H17C_2 109.5 . . ?
H17B_2 C17A_2 H17C_2 109.5 . . ?
C18_2 C18A_2 H18A_2 109.5 . . ?
C18_2 C18A_2 H18B_2 109.5 . . ?
H18A_2 C18A_2 H18B_2 109.5 . . ?
C18_2 C18A_2 H18C_2 109.5 . . ?
H18A_2 C18A_2 H18C_2 109.5 . . ?
H18B_2 C18A_2 H18C_2 109.5 . . ?
C23_2 C23A_2 H23A_2 109.5 . . ?
C23_2 C23A_2 H23B_2 109.5 . . ?
H23A_2 C23A_2 H23B_2 109.5 . . ?
C23_2 C23A_2 H23C_2 109.5 . . ?
H23A_2 C23A_2 H23C_2 109.5 . . ?
H23B_2 C23A_2 H23C_2 109.5 . . ?
C24_2 C24A_2 H24A_2 109.5 . . ?
C24_2 C24A_2 H24B_2 109.5 . . ?
H24A_2 C24A_2 H24B_2 109.5 . . ?
C24_2 C24A_2 H24C_2 109.5 . . ?
H24A_2 C24A_2 H24C_2 109.5 . . ?
H24B_2 C24A_2 H24C_2 109.5 . . ?
C2_3 C1_3 C6_3 116.5(3) . . ?
C2_3 C1_3 B7_3 121.7(3) . . ?
C6_3 C1_3 B7_3 121.8(3) . . ?
N3_3 C2_3 C1_3 122.8(3) . . ?
N3_3 C2_3 H2_3 118.6 . . ?
C1_3 C2_3 H2_3 118.6 . . ?
N12_3 Fe3_3 N16_3 116.77(14) . . ?
N12_3 Fe3_3 N9_3 78.18(13) . . ?
N16_3 Fe3_3 N9_3 86.31(13) . . ?
N12_3 Fe3_3 N25_3 87.78(14) . . ?
N16_3 Fe3_3 N25_3 149.13(13) . . ?
N9_3 Fe3_3 N25_3 118.59(14) . . ?
N12_3 Fe3_3 N19_3 86.78(14) . . ?
N16_3 Fe3_3 N19_3 77.85(13) . . ?
N9_3 Fe3_3 N19_3 150.39(14) . . ?
N25_3 Fe3_3 N19_3 85.72(14) . . ?
N12_3 Fe3_3 N22_3 151.37(14) . . ?
N16_3 Fe3_3 N22_3 86.45(13) . . ?
N9_3 Fe3_3 N22_3 87.48(13) . . ?
N25_3 Fe3_3 N22_3 77.43(13) . . ?
N19_3 Fe3_3 N22_3 115.91(14) . . ?
C4_3 N3_3 C2_3 119.6(3) . . ?
C4_3 N3_3 Pd2 120.4(2) . . ?
C2_3 N3_3 Pd2 120.00(19) . . ?
N3_3 C4_3 C5_3 121.2(3) . . ?
N3_3 C4_3 H4_3 119.4 . . ?
C5_3 C4_3 H4_3 119.4 . . ?
C4_3 C5_3 C6_3 119.1(3) . . ?
C4_3 C5_3 H5_3 120.5 . . ?
C6_3 C5_3 H5_3 120.5 . . ?
C5_3 C6_3 C1_3 120.8(3) . . ?
C5_3 C6_3 H6_3 119.6 . . ?
C1_3 C6_3 H6_3 119.6 . . ?
O15_3 B7_3 O8_3 112.4(3) . . ?
O15_3 B7_3 O21_3 110.0(3) . . ?
O8_3 B7_3 O21_3 110.4(3) . . ?
O15_3 B7_3 C1_3 108.9(3) . . ?
O8_3 B7_3 C1_3 107.7(3) . . ?
O21_3 B7_3 C1_3 107.2(3) . . ?
N9_3 O8_3 B7_3 111.3(2) . . ?
C10_3 N9_3 O8_3 117.2(3) . . ?
C10_3 N9_3 Fe3_3 119.3(2) . . ?
O8_3 N9_3 Fe3_3 122.7(2) . . ?
N9_3 C10_3 C11_3 111.2(3) . . ?
N9_3 C10_3 C10A_3 123.7(3) . . ?
C11_3 C10_3 C10A_3 125.1(3) . . ?
N12_3 C11_3 C10_3 111.3(3) . . ?
N12_3 C11_3 C11A_3 125.0(4) . . ?
C10_3 C11_3 C11A_3 123.7(3) . . ?
C11_3 N12_3 O13_3 116.9(3) . . ?
C11_3 N12_3 Fe3_3 119.7(2) . . ?
O13_3 N12_3 Fe3_3 122.6(2) . . ?
N12_3 O13_3 B14_3 111.7(3) . . ?
O13_3 B14_3 O20_3 111.4(3) . . ?
O13_3 B14_3 O26_3 111.1(3) . . ?
O20_3 B14_3 O26_3 109.9(3) . . ?
O13_3 B14_3 C27_3 108.5(3) . . ?
O20_3 B14_3 C27_3 108.8(3) . . ?
O26_3 B14_3 C27_3 106.9(3) . . ?
N16_3 O15_3 B7_3 112.0(2) . . ?
C17_3 N16_3 O15_3 116.5(3) . . ?
C17_3 N16_3 Fe3_3 120.2(2) . . ?
O15_3 N16_3 Fe3_3 122.7(2) . . ?
N16_3 C17_3 C18_3 111.1(3) . . ?
N16_3 C17_3 C17A_3 124.3(3) . . ?
C18_3 C17_3 C17A_3 124.5(3) . . ?
N19_3 C18_3 C17_3 110.8(3) . . ?
N19_3 C18_3 C18A_3 123.8(3) . . ?
C17_3 C18_3 C18A_3 125.3(3) . . ?
C18_3 N19_3 O20_3 116.4(3) . . ?
C18_3 N19_3 Fe3_3 119.5(2) . . ?
O20_3 N19_3 Fe3_3 122.6(2) . . ?
N19_3 O20_3 B14_3 111.1(2) . . ?
N22_3 O21_3 B7_3 111.7(2) . . ?
C23_3 N22_3 O21_3 117.0(3) . . ?
C23_3 N22_3 Fe3_3 119.8(2) . . ?
O21_3 N22_3 Fe3_3 122.5(2) . . ?
N22_3 C23_3 C24_3 111.7(3) . . ?
N22_3 C23_3 C23A_3 125.0(3) . . ?
C24_3 C23_3 C23A_3 123.3(3) . . ?
N25_3 C24_3 C23_3 110.5(3) . . ?
N25_3 C24_3 C24A_3 124.7(4) . . ?
C23_3 C24_3 C24A_3 124.7(4) . . ?
C24_3 N25_3 O26_3 116.3(3) . . ?
C24_3 N25_3 Fe3_3 120.0(3) . . ?
O26_3 N25_3 Fe3_3 122.6(2) . . ?
N25_3 O26_3 B14_3 111.1(3) . . ?
C28_3 C27_3 C32_3 116.8(3) . . ?
C28_3 C27_3 B14_3 120.9(3) . . ?
C32_3 C27_3 B14_3 122.1(3) . . ?
N29_3 C28_3 C27_3 123.1(3) . . ?
N29_3 C28_3 H28_3 118.5 . . ?
C27_3 C28_3 H28_3 118.5 . . ?
C30_3 N29_3 C28_3 119.3(3) . . ?
C30_3 N29_3 Pd3 121.4(2) . . ?
C28_3 N29_3 Pd3 118.7(2) . . ?
N29_3 C30_3 C31_3 121.5(3) . . ?
N29_3 C30_3 H30_3 119.2 . . ?
C31_3 C30_3 H30_3 119.2 . . ?
C30_3 C31_3 C32_3 118.8(3) . . ?
C30_3 C31_3 H31_3 120.6 . . ?
C32_3 C31_3 H31_3 120.6 . . ?
C31_3 C32_3 C27_3 120.4(3) . . ?
C31_3 C32_3 H32_3 119.8 . . ?
C27_3 C32_3 H32_3 119.8 . . ?
C10_3 C10A_3 H10A_3 109.5 . . ?
C10_3 C10A_3 H10B_3 109.5 . . ?
H10A_3 C10A_3 H10B_3 109.5 . . ?
C10_3 C10A_3 H10C_3 109.5 . . ?
H10A_3 C10A_3 H10C_3 109.5 . . ?
H10B_3 C10A_3 H10C_3 109.5 . . ?
C11_3 C11A_3 H11A_3 109.5 . . ?
C11_3 C11A_3 H11B_3 109.5 . . ?
H11A_3 C11A_3 H11B_3 109.5 . . ?
C11_3 C11A_3 H11C_3 109.5 . . ?
H11A_3 C11A_3 H11C_3 109.5 . . ?
H11B_3 C11A_3 H11C_3 109.5 . . ?
C17_3 C17A_3 H17A_3 109.5 . . ?
C17_3 C17A_3 H17B_3 109.5 . . ?
H17A_3 C17A_3 H17B_3 109.5 . . ?
C17_3 C17A_3 H17C_3 109.5 . . ?
H17A_3 C17A_3 H17C_3 109.5 . . ?
H17B_3 C17A_3 H17C_3 109.5 . . ?
C18_3 C18A_3 H18A_3 109.5 . . ?
C18_3 C18A_3 H18B_3 109.5 . . ?
H18A_3 C18A_3 H18B_3 109.5 . . ?
C18_3 C18A_3 H18C_3 109.5 . . ?
H18A_3 C18A_3 H18C_3 109.5 . . ?
H18B_3 C18A_3 H18C_3 109.5 . . ?
C23_3 C23A_3 H23A_3 109.5 . . ?
C23_3 C23A_3 H23B_3 109.5 . . ?
H23A_3 C23A_3 H23B_3 109.5 . . ?
C23_3 C23A_3 H23C_3 109.5 . . ?
H23A_3 C23A_3 H23C_3 109.5 . . ?
H23B_3 C23A_3 H23C_3 109.5 . . ?
C24_3 C24A_3 H24A_3 109.5 . . ?
C24_3 C24A_3 H24B_3 109.5 . . ?
H24A_3 C24A_3 H24B_3 109.5 . . ?
C24_3 C24A_3 H24C_3 109.5 . . ?
H24A_3 C24A_3 H24C_3 109.5 . . ?
H24B_3 C24A_3 H24C_3 109.5 . . ?
C2_4 C1_4 C6_4 116.4(3) . . ?
C2_4 C1_4 B7_4 120.5(2) . . ?
C6_4 C1_4 B7_4 123.0(2) . . ?
N3_4 C2_4 C1_4 123.0(3) . . ?
N3_4 C2_4 H2_4 118.5 . . ?
C1_4 C2_4 H2_4 118.5 . . ?
C4_4 N3_4 C2_4 119.8(2) . . ?
C4_4 N3_4 Pd1 120.5(2) . . ?
C2_4 N3_4 Pd1 119.58(18) . . ?
N22_4 Fe4_4 N16_4 88.02(12) . . ?
N22_4 Fe4_4 N19_4 152.68(11) . . ?
N16_4 Fe4_4 N19_4 78.13(12) . . ?
N22_4 Fe4_4 N25_4 77.71(11) . . ?
N16_4 Fe4_4 N25_4 118.63(12) . . ?
N19_4 Fe4_4 N25_4 88.35(11) . . ?
N22_4 Fe4_4 N12_4 116.82(12) . . ?
N16_4 Fe4_4 N12_4 148.69(11) . . ?
N19_4 Fe4_4 N12_4 85.24(12) . . ?
N25_4 Fe4_4 N12_4 86.81(11) . . ?
N22_4 Fe4_4 N9_4 86.76(11) . . ?
N16_4 Fe4_4 N9_4 85.46(11) . . ?
N19_4 Fe4_4 N9_4 115.04(11) . . ?
N25_4 Fe4_4 N9_4 150.33(11) . . ?
N12_4 Fe4_4 N9_4 77.79(11) . . ?
N3_4 C4_4 C5_4 121.3(3) . . ?
N3_4 C4_4 H4_4 119.4 . . ?
C5_4 C4_4 H4_4 119.4 . . ?
C4_4 C5_4 C6_4 118.8(3) . . ?
C4_4 C5_4 H5_4 120.6 . . ?
C6_4 C5_4 H5_4 120.6 . . ?
C5_4 C6_4 C1_4 120.8(3) . . ?
C5_4 C6_4 H6_4 119.6 . . ?
C1_4 C6_4 H6_4 119.6 . . ?
O15_4 B7_4 O21_4 111.9(2) . . ?
O15_4 B7_4 O8_4 109.8(2) . . ?
O21_4 B7_4 O8_4 110.8(3) . . ?
O15_4 B7_4 C1_4 109.6(2) . . ?
O21_4 B7_4 C1_4 106.5(2) . . ?
O8_4 B7_4 C1_4 108.0(2) . . ?
N9_4 O8_4 B7_4 110.9(2) . . ?
C10_4 N9_4 O8_4 116.6(2) . . ?
C10_4 N9_4 Fe4_4 119.9(2) . . ?
O8_4 N9_4 Fe4_4 122.77(18) . . ?
N9_4 C10_4 C11_4 111.1(2) . . ?
N9_4 C10_4 C10A_4 125.0(3) . . ?
C11_4 C10_4 C10A_4 123.9(3) . . ?
N12_4 C11_4 C10_4 111.4(2) . . ?
N12_4 C11_4 C11A_4 122.9(3) . . ?
C10_4 C11_4 C11A_4 125.7(2) . . ?
C11_4 N12_4 O13_4 116.6(2) . . ?
C11_4 N12_4 Fe4_4 119.4(2) . . ?
O13_4 N12_4 Fe4_4 122.92(18) . . ?
N12_4 O13_4 B14_4 111.0(2) . . ?
O20_4 B14_4 O26_4 111.3(3) . . ?
O20_4 B14_4 O13_4 110.1(2) . . ?
O26_4 B14_4 O13_4 110.9(2) . . ?
O20_4 B14_4 C27_4 109.5(2) . . ?
O26_4 B14_4 C27_4 105.0(2) . . ?
O13_4 B14_4 C27_4 109.9(2) . . ?
N16_4 O15_4 B7_4 111.2(2) . . ?
C17_4 N16_4 O15_4 116.7(3) . . ?
C17_4 N16_4 Fe4_4 119.1(2) . . ?
O15_4 N16_4 Fe4_4 122.53(19) . . ?
N16_4 C17_4 C18_4 111.1(3) . . ?
N16_4 C17_4 C17A_4 125.0(3) . . ?
C18_4 C17_4 C17A_4 123.9(3) . . ?
N19_4 C18_4 C17_4 111.1(3) . . ?
N19_4 C18_4 C18A_4 123.9(3) . . ?
C17_4 C18_4 C18A_4 125.0(3) . . ?
C18_4 N19_4 O20_4 116.8(3) . . ?
C18_4 N19_4 Fe4_4 119.6(2) . . ?
O20_4 N19_4 Fe4_4 122.90(19) . . ?
N19_4 O20_4 B14_4 111.4(2) . . ?
N22_4 O21_4 B7_4 111.8(2) . . ?
C23_4 N22_4 O21_4 116.3(2) . . ?
C23_4 N22_4 Fe4_4 120.1(2) . . ?
O21_4 N22_4 Fe4_4 122.93(18) . . ?
N22_4 C23_4 C24_4 111.1(3) . . ?
N22_4 C23_4 C23A_4 123.6(3) . . ?
C24_4 C23_4 C23A_4 125.3(3) . . ?
N25_4 C24_4 C23_4 110.8(2) . . ?
N25_4 C24_4 C24A_4 125.4(3) . . ?
C23_4 C24_4 C24A_4 123.8(3) . . ?
C24_4 N25_4 O26_4 117.0(2) . . ?
C24_4 N25_4 Fe4_4 119.9(2) . . ?
O26_4 N25_4 Fe4_4 122.02(18) . . ?
N25_4 O26_4 B14_4 111.8(2) . . ?
C28_4 C27_4 C32_4 116.7(2) . . ?
C28_4 C27_4 B14_4 118.4(2) . . ?
C32_4 C27_4 B14_4 124.6(2) . . ?
N29_4 C28_4 C27_4 123.5(3) . . ?
N29_4 C28_4 H28_4 118.2 . . ?
C27_4 C28_4 H28_4 118.2 . . ?
C30_4 N29_4 C28_4 118.6(2) . . ?
C30_4 N29_4 Pd3 120.64(18) . . ?
C28_4 N29_4 Pd3 120.70(19) . . ?
N29_4 C30_4 C31_4 122.0(3) . . ?
N29_4 C30_4 H30_4 119.0 . . ?
C31_4 C30_4 H30_4 119.0 . . ?
C30_4 C31_4 C32_4 118.8(3) . . ?
C30_4 C31_4 H31_4 120.6 . . ?
C32_4 C31_4 H31_4 120.6 . . ?
C31_4 C32_4 C27_4 120.2(3) . . ?
C31_4 C32_4 H32_4 119.9 . . ?
C27_4 C32_4 H32_4 119.9 . . ?
C10_4 C10A_4 H10A_4 109.5 . . ?
C10_4 C10A_4 H10B_4 109.5 . . ?
H10A_4 C10A_4 H10B_4 109.5 . . ?
C10_4 C10A_4 H10C_4 109.5 . . ?
H10A_4 C10A_4 H10C_4 109.5 . . ?
H10B_4 C10A_4 H10C_4 109.5 . . ?
C11_4 C11A_4 H11A_4 109.5 . . ?
C11_4 C11A_4 H11B_4 109.5 . . ?
H11A_4 C11A_4 H11B_4 109.5 . . ?
C11_4 C11A_4 H11C_4 109.5 . . ?
H11A_4 C11A_4 H11C_4 109.5 . . ?
H11B_4 C11A_4 H11C_4 109.5 . . ?
C17_4 C17A_4 H17A_4 109.5 . . ?
C17_4 C17A_4 H17B_4 109.5 . . ?
H17A_4 C17A_4 H17B_4 109.5 . . ?
C17_4 C17A_4 H17C_4 109.5 . . ?
H17A_4 C17A_4 H17C_4 109.5 . . ?
H17B_4 C17A_4 H17C_4 109.5 . . ?
C18_4 C18A_4 H18A_4 109.5 . . ?
C18_4 C18A_4 H18B_4 109.5 . . ?
H18A_4 C18A_4 H18B_4 109.5 . . ?
C18_4 C18A_4 H18C_4 109.5 . . ?
H18A_4 C18A_4 H18C_4 109.5 . . ?
H18B_4 C18A_4 H18C_4 109.5 . . ?
C23_4 C23A_4 H23A_4 109.5 . . ?
C23_4 C23A_4 H23B_4 109.5 . . ?
H23A_4 C23A_4 H23B_4 109.5 . . ?
C23_4 C23A_4 H23C_4 109.5 . . ?
H23A_4 C23A_4 H23C_4 109.5 . . ?
H23B_4 C23A_4 H23C_4 109.5 . . ?
C24_4 C24A_4 H24A_4 109.5 . . ?
C24_4 C24A_4 H24B_4 109.5 . . ?
H24A_4 C24A_4 H24B_4 109.5 . . ?
C24_4 C24A_4 H24C_4 109.5 . . ?
H24A_4 C24A_4 H24C_4 109.5 . . ?
H24B_4 C24A_4 H24C_4 109.5 . . ?
C2_5 C1_5 C6_5 116.2(2) . . ?
C2_5 C1_5 B7_5 121.3(2) . . ?
C6_5 C1_5 B7_5 122.4(2) . . ?
N3_5 C2_5 C1_5 123.3(2) . . ?
N3_5 C2_5 H2_5 118.3 . . ?
C1_5 C2_5 H2_5 118.3 . . ?
C2_5 N3_5 C4_5 119.2(2) . . ?
C2_5 N3_5 Pd1 120.95(18) . . ?
C4_5 N3_5 Pd1 119.51(19) . . ?
N3_5 C4_5 C5_5 121.4(3) . . ?
N3_5 C4_5 H4_5 119.3 . . ?
C5_5 C4_5 H4_5 119.3 . . ?
N22_5 Fe5_5 N16_5 87.14(11) . . ?
N22_5 Fe5_5 N19_5 117.70(13) . . ?
N16_5 Fe5_5 N19_5 77.92(12) . . ?
N22_5 Fe5_5 N12_5 149.34(12) . . ?
N16_5 Fe5_5 N12_5 117.39(12) . . ?
N19_5 Fe5_5 N12_5 86.98(12) . . ?
N22_5 Fe5_5 N25_5 78.39(11) . . ?
N16_5 Fe5_5 N25_5 151.15(12) . . ?
N19_5 Fe5_5 N25_5 86.84(13) . . ?
N12_5 Fe5_5 N25_5 85.65(12) . . ?
N22_5 Fe5_5 N9_5 85.82(12) . . ?
N16_5 Fe5_5 N9_5 86.90(12) . . ?
N19_5 Fe5_5 N9_5 150.82(13) . . ?
N12_5 Fe5_5 N9_5 78.02(12) . . ?
N25_5 Fe5_5 N9_5 116.36(13) . . ?
C4_5 C5_5 C6_5 119.2(3) . . ?
C4_5 C5_5 H5_5 120.4 . . ?
C6_5 C5_5 H5_5 120.4 . . ?
C5_5 C6_5 C1_5 120.6(3) . . ?
C5_5 C6_5 H6_5 119.7 . . ?
C1_5 C6_5 H6_5 119.7 . . ?
O15_5 B7_5 O21_5 111.6(2) . . ?
O15_5 B7_5 O8_5 111.1(2) . . ?
O21_5 B7_5 O8_5 110.0(2) . . ?
O15_5 B7_5 C1_5 106.2(2) . . ?
O21_5 B7_5 C1_5 108.8(2) . . ?
O8_5 B7_5 C1_5 109.0(2) . . ?
N9_5 O8_5 B7_5 111.1(2) . . ?
C10_5 N9_5 O8_5 117.1(3) . . ?
C10_5 N9_5 Fe5_5 119.3(2) . . ?
O8_5 N9_5 Fe5_5 122.90(19) . . ?
N9_5 C10_5 C11_5 111.5(3) . . ?
N9_5 C10_5 C10A_5 125.2(3) . . ?
C11_5 C10_5 C10A_5 123.3(3) . . ?
N12_5 C11_5 C10_5 111.3(3) . . ?
N12_5 C11_5 C11A_5 125.6(3) . . ?
C10_5 C11_5 C11A_5 123.1(3) . . ?
C11_5 N12_5 O13_5 117.0(3) . . ?
C11_5 N12_5 Fe5_5 119.4(2) . . ?
O13_5 N12_5 Fe5_5 122.4(2) . . ?
N12_5 O13_5 B14_5 111.6(2) . . ?
O20_5 B14_5 O26_5 110.6(3) . . ?
O20_5 B14_5 O13_5 111.4(3) . . ?
O26_5 B14_5 O13_5 110.6(3) . . ?
O20_5 B14_5 C27_5 106.9(2) . . ?
O26_5 B14_5 C27_5 110.6(2) . . ?
O13_5 B14_5 C27_5 106.7(3) . . ?
N16_5 O15_5 B7_5 111.5(2) . . ?
C17_5 N16_5 O15_5 116.8(2) . . ?
C17_5 N16_5 Fe5_5 119.6(2) . . ?
O15_5 N16_5 Fe5_5 122.89(19) . . ?
N16_5 C17_5 C18_5 111.2(3) . . ?
N16_5 C17_5 C17A_5 124.7(3) . . ?
C18_5 C17_5 C17A_5 124.2(3) . . ?
N19_5 C18_5 C17_5 111.5(3) . . ?
N19_5 C18_5 C18A_5 124.7(3) . . ?
C17_5 C18_5 C18A_5 123.8(3) . . ?
C18_5 N19_5 O20_5 116.9(3) . . ?
C18_5 N19_5 Fe5_5 119.0(2) . . ?
O20_5 N19_5 Fe5_5 122.8(2) . . ?
N19_5 O20_5 B14_5 111.3(2) . . ?
N22_5 O21_5 B7_5 111.5(2) . . ?
C23_5 N22_5 O21_5 116.8(2) . . ?
C23_5 N22_5 Fe5_5 119.2(2) . . ?
O21_5 N22_5 Fe5_5 122.67(18) . . ?
N22_5 C23_5 C24_5 111.4(3) . . ?
N22_5 C23_5 C23A_5 124.5(3) . . ?
C24_5 C23_5 C23A_5 124.1(3) . . ?
N25_5 C24_5 C23_5 111.3(3) . . ?
N25_5 C24_5 C24A_5 123.9(3) . . ?
C23_5 C24_5 C24A_5 124.8(3) . . ?
C24_5 N25_5 O26_5 116.6(3) . . ?
C24_5 N25_5 Fe5_5 119.3(2) . . ?
O26_5 N25_5 Fe5_5 123.4(2) . . ?
N25_5 O26_5 B14_5 110.9(2) . . ?
C28_5 C27_5 C32_5 116.2(3) . . ?
C28_5 C27_5 B14_5 122.2(3) . . ?
C32_5 C27_5 B14_5 121.6(3) . . ?
N29_5 C28_5 C27_5 123.2(3) . . ?
N29_5 C28_5 H28_5 118.4 . . ?
C27_5 C28_5 H28_5 118.4 . . ?
C30_5 N29_5 C28_5 119.7(3) . . ?
C30_5 N29_5 Pd2 117.51(19) . . ?
C28_5 N29_5 Pd2 122.5(2) . . ?
N29_5 C30_5 C31_5 121.3(3) . . ?
N29_5 C30_5 H30_5 119.4 . . ?
C31_5 C30_5 H30_5 119.4 . . ?
C32_5 C31_5 C30_5 118.7(3) . . ?
C32_5 C31_5 H31_5 120.7 . . ?
C30_5 C31_5 H31_5 120.7 . . ?
C31_5 C32_5 C27_5 121.0(3) . . ?
C31_5 C32_5 H32_5 119.5 . . ?
C27_5 C32_5 H32_5 119.5 . . ?
C10_5 C10A_5 H10A_5 109.5 . . ?
C10_5 C10A_5 H10B_5 109.5 . . ?
H10A_5 C10A_5 H10B_5 109.5 . . ?
C10_5 C10A_5 H10C_5 109.5 . . ?
H10A_5 C10A_5 H10C_5 109.5 . . ?
H10B_5 C10A_5 H10C_5 109.5 . . ?
C11_5 C11A_5 H11A_5 109.5 . . ?
C11_5 C11A_5 H11B_5 109.5 . . ?
H11A_5 C11A_5 H11B_5 109.5 . . ?
C11_5 C11A_5 H11C_5 109.5 . . ?
H11A_5 C11A_5 H11C_5 109.5 . . ?
H11B_5 C11A_5 H11C_5 109.5 . . ?
C17_5 C17A_5 H17A_5 109.5 . . ?
C17_5 C17A_5 H17B_5 109.5 . . ?
H17A_5 C17A_5 H17B_5 109.5 . . ?
C17_5 C17A_5 H17C_5 109.5 . . ?
H17A_5 C17A_5 H17C_5 109.5 . . ?
H17B_5 C17A_5 H17C_5 109.5 . . ?
C18_5 C18A_5 H18A_5 109.5 . . ?
C18_5 C18A_5 H18B_5 109.5 . . ?
H18A_5 C18A_5 H18B_5 109.5 . . ?
C18_5 C18A_5 H18C_5 109.5 . . ?
H18A_5 C18A_5 H18C_5 109.5 . . ?
H18B_5 C18A_5 H18C_5 109.5 . . ?
C23_5 C23A_5 H23A_5 109.5 . . ?
C23_5 C23A_5 H23B_5 109.5 . . ?
H23A_5 C23A_5 H23B_5 109.5 . . ?
C23_5 C23A_5 H23C_5 109.5 . . ?
H23A_5 C23A_5 H23C_5 109.5 . . ?
H23B_5 C23A_5 H23C_5 109.5 . . ?
C24_5 C24A_5 H24A_5 109.5 . . ?
C24_5 C24A_5 H24B_5 109.5 . . ?
H24A_5 C24A_5 H24B_5 109.5 . . ?
C24_5 C24A_5 H24C_5 109.5 . . ?
H24A_5 C24A_5 H24C_5 109.5 . . ?
H24B_5 C24A_5 H24C_5 109.5 . . ?
C2_6 C1_6 C6_6 116.3(3) . . ?
C2_6 C1_6 B7_6 121.5(3) . . ?
C6_6 C1_6 B7_6 122.2(3) . . ?
N3_6 C2_6 C1_6 123.6(3) . . ?
N3_6 C2_6 H2_6 118.2 . . ?
C1_6 C2_6 H2_6 118.2 . . ?
C4_6 N3_6 C2_6 119.1(2) . . ?
C4_6 N3_6 Pd2 120.1(2) . . ?
C2_6 N3_6 Pd2 120.85(19) . . ?
N3_6 C4_6 C5_6 121.4(3) . . ?
N3_6 C4_6 H4_6 119.3 . . ?
C5_6 C4_6 H4_6 119.3 . . ?
C4_6 C5_6 C6_6 119.2(3) . . ?
C4_6 C5_6 H5_6 120.4 . . ?
C6_6 C5_6 H5_6 120.4 . . ?
N22_6b Fe6_6 N9_6b 87.0(5) . . ?
N12_6a Fe6_6 N9_6a 78.4(2) . . ?
N12_6a Fe6_6 N25_6a 87.8(2) . . ?
N9_6a Fe6_6 N25_6a 152.9(3) . . ?
N22_6b Fe6_6 N19_6b 120.6(6) . . ?
N9_6b Fe6_6 N19_6b 147.6(6) . . ?
N22_6b Fe6_6 N16_6b 86.8(5) . . ?
N9_6b Fe6_6 N16_6b 87.3(5) . . ?
N19_6b Fe6_6 N16_6b 78.4(5) . . ?
N12_6a Fe6_6 N19_6a 87.4(3) . . ?
N9_6a Fe6_6 N19_6a 116.1(3) . . ?
N25_6a Fe6_6 N19_6a 86.2(3) . . ?
N22_6b Fe6_6 N25_6b 78.3(5) . . ?
N9_6b Fe6_6 N25_6b 119.0(5) . . ?
N19_6b Fe6_6 N25_6b 85.5(5) . . ?
N16_6b Fe6_6 N25_6b 148.5(5) . . ?
N12_6a Fe6_6 N22_6a 117.5(3) . . ?
N9_6a Fe6_6 N22_6a 87.5(2) . . ?
N25_6a Fe6_6 N22_6a 78.2(2) . . ?
N19_6a Fe6_6 N22_6a 149.6(3) . . ?
N12_6a Fe6_6 N16_6a 151.8(3) . . ?
N9_6a Fe6_6 N16_6a 86.5(2) . . ?
N25_6a Fe6_6 N16_6a 114.7(3) . . ?
N19_6a Fe6_6 N16_6a 78.0(3) . . ?
N22_6a Fe6_6 N16_6a 85.0(2) . . ?
N22_6b Fe6_6 N12_6b 147.9(5) . . ?
N9_6b Fe6_6 N12_6b 77.1(4) . . ?
N19_6b Fe6_6 N12_6b 84.9(5) . . ?
N16_6b Fe6_6 N12_6b 119.6(5) . . ?
N25_6b Fe6_6 N12_6b 85.3(5) . . ?
C5_6 C6_6 C1_6 120.6(3) . . ?
C5_6 C6_6 H6_6 119.7 . . ?
C1_6 C6_6 H6_6 119.7 . . ?
O15_6b B7_6 O8_6b 113.1(6) . . ?
O21_6a B7_6 O8_6a 112.2(3) . . ?
O21_6a B7_6 O15_6a 110.8(3) . . ?
O8_6a B7_6 O15_6a 111.0(3) . . ?
O15_6b B7_6 O21_6b 109.0(6) . . ?
O8_6b B7_6 O21_6b 109.1(6) . . ?
O15_6b B7_6 C1_6 110.4(4) . . ?
O8_6b B7_6 C1_6 106.3(4) . . ?
O21_6a B7_6 C1_6 106.3(3) . . ?
O8_6a B7_6 C1_6 107.4(3) . . ?
O15_6a B7_6 C1_6 108.9(3) . . ?
O21_6b B7_6 C1_6 108.8(4) . . ?
O20_6b B14_6 O26_6b 116.2(7) . . ?
O13_6a B14_6 O20_6a 111.4(4) . . ?
O13_6a B14_6 O26_6a 111.3(4) . . ?
O20_6a B14_6 O26_6a 109.5(4) . . ?
O20_6b B14_6 O13_6b 109.4(6) . . ?
O26_6b B14_6 O13_6b 110.3(6) . . ?
O20_6b B14_6 C27_6 109.3(4) . . ?
O26_6b B14_6 C27_6 105.0(4) . . ?
O13_6a B14_6 C27_6 106.2(3) . . ?
O20_6a B14_6 C27_6 110.6(3) . . ?
O26_6a B14_6 C27_6 107.7(3) . . ?
O13_6b B14_6 C27_6 106.0(4) . . ?
C28_6 C27_6 C32_6 115.6(3) . . ?
C28_6 C27_6 B14_6 124.1(3) . . ?
C32_6 C27_6 B14_6 120.2(3) . . ?
N29_6 C28_6 C27_6 123.5(3) . . ?
N29_6 C28_6 H28_6 118.2 . . ?
C27_6 C28_6 H28_6 118.2 . . ?
C30_6 N29_6 C28_6 119.3(3) . . ?
C30_6 N29_6 Pd1 119.3(2) . 2_776 ?
C28_6 N29_6 Pd1 121.1(2) . 2_776 ?
N29_6 C30_6 C31_6 121.8(3) . . ?
N29_6 C30_6 H30_6 119.1 . . ?
C31_6 C30_6 H30_6 119.1 . . ?
C32_6 C31_6 C30_6 117.8(3) . . ?
C32_6 C31_6 H31_6 121.1 . . ?
C30_6 C31_6 H31_6 121.1 . . ?
C31_6 C32_6 C27_6 122.0(3) . . ?
C31_6 C32_6 H32_6 119.0 . . ?
C27_6 C32_6 H32_6 119.0 . . ?
N9_6a O8_6a B7_6 111.3(4) . . ?
C10_6a N9_6a O8_6a 115.6(5) . . ?
C10_6a N9_6a Fe6_6 119.6(5) . . ?
O8_6a N9_6a Fe6_6 123.3(4) . . ?
N9_6a C10_6a C11_6a 110.6(7) . . ?
N9_6a C10_6a C10A_6a 123.7(7) . . ?
C11_6a C10_6a C10A_6a 125.6(8) . . ?
N12_6a C11_6a C10_6a 111.0(7) . . ?
N12_6a C11_6a C11A_6a 123.5(7) . . ?
C10_6a C11_6a C11A_6a 125.4(8) . . ?
C11_6a N12_6a O13_6a 116.2(6) . . ?
C11_6a N12_6a Fe6_6 120.1(5) . . ?
O13_6a N12_6a Fe6_6 122.8(4) . . ?
N12_6a O13_6a B14_6 112.3(4) . . ?
N16_6a O15_6a B7_6 110.6(4) . . ?
C17_6a N16_6a O15_6a 116.6(6) . . ?
C17_6a N16_6a Fe6_6 117.8(6) . . ?
O15_6a N16_6a Fe6_6 122.9(4) . . ?
N16_6a C17_6a C18_6a 111.6(7) . . ?
N16_6a C17_6a C17A_6a 125.4(8) . . ?
C18_6a C17_6a C17A_6a 123.0(8) . . ?
N19_6a C18_6a C17_6a 110.7(7) . . ?
N19_6a C18_6a C18A_6a 126.1(8) . . ?
C17_6a C18_6a C18A_6a 123.2(8) . . ?
C18_6a N19_6a O20_6a 117.3(6) . . ?
C18_6a N19_6a Fe6_6 120.0(5) . . ?
O20_6a N19_6a Fe6_6 121.9(5) . . ?
N19_6a O20_6a B14_6 111.4(4) . . ?
N22_6a O21_6a B7_6 111.2(4) . . ?
C23_6a N22_6a O21_6a 116.4(6) . . ?
C23_6a N22_6a Fe6_6 118.5(5) . . ?
O21_6a N22_6a Fe6_6 122.7(4) . . ?
N22_6a C23_6a C24_6a 110.8(7) . . ?
N22_6a C23_6a C23A_6a 125.3(9) . . ?
C24_6a C23_6a C23A_6a 123.8(9) . . ?
N25_6a C24_6a C23_6a 111.2(6) . . ?
N25_6a C24_6a C24A_6a 124.0(7) . . ?
C23_6a C24_6a C24A_6a 124.8(7) . . ?
C24_6a N25_6a O26_6a 116.7(5) . . ?
C24_6a N25_6a Fe6_6 119.8(4) . . ?
O26_6a N25_6a Fe6_6 122.7(4) . . ?
N25_6a O26_6a B14_6 111.5(4) . . ?
C10_6a C10A_6a H10A_6a 109.5 . . ?
C10_6a C10A_6a H10B_6a 109.5 . . ?
H10A_6a C10A_6a H10B_6a 109.5 . . ?
C10_6a C10A_6a H10C_6a 109.5 . . ?
H10A_6a C10A_6a H10C_6a 109.5 . . ?
H10B_6a C10A_6a H10C_6a 109.5 . . ?
C11_6a C11A_6a H11A_6a 109.5 . . ?
C11_6a C11A_6a H11B_6a 109.5 . . ?
H11A_6a C11A_6a H11B_6a 109.5 . . ?
C11_6a C11A_6a H11C_6a 109.5 . . ?
H11A_6a C11A_6a H11C_6a 109.5 . . ?
H11B_6a C11A_6a H11C_6a 109.5 . . ?
C17_6a C17A_6a H17A_6a 109.5 . . ?
C17_6a C17A_6a H17B_6a 109.5 . . ?
H17A_6a C17A_6a H17B_6a 109.5 . . ?
C17_6a C17A_6a H17C_6a 109.5 . . ?
H17A_6a C17A_6a H17C_6a 109.5 . . ?
H17B_6a C17A_6a H17C_6a 109.5 . . ?
C18_6a C18A_6a H18A_6a 109.5 . . ?
C18_6a C18A_6a H18B_6a 109.5 . . ?
H18A_6a C18A_6a H18B_6a 109.5 . . ?
C18_6a C18A_6a H18C_6a 109.5 . . ?
H18A_6a C18A_6a H18C_6a 109.5 . . ?
H18B_6a C18A_6a H18C_6a 109.5 . . ?
C23_6a C23A_6a H23A_6a 109.5 . . ?
C23_6a C23A_6a H23B_6a 109.5 . . ?
H23A_6a C23A_6a H23B_6a 109.5 . . ?
C23_6a C23A_6a H23C_6a 109.5 . . ?
H23A_6a C23A_6a H23C_6a 109.5 . . ?
H23B_6a C23A_6a H23C_6a 109.5 . . ?
C24_6a C24A_6a H24A_6a 109.5 . . ?
C24_6a C24A_6a H24B_6a 109.5 . . ?
H24A_6a C24A_6a H24B_6a 109.5 . . ?
C24_6a C24A_6a H24C_6a 109.5 . . ?
H24A_6a C24A_6a H24C_6a 109.5 . . ?
H24B_6a C24A_6a H24C_6a 109.5 . . ?
N9_6b O8_6b B7_6 110.7(7) . . ?
C10_6b N9_6b O8_6b 115.1(10) . . ?
C10_6b N9_6b Fe6_6 121.0(9) . . ?
O8_6b N9_6b Fe6_6 123.4(8) . . ?
N9_6b C10_6b C11_6b 111.4(12) . . ?
N9_6b C10_6b C10A_6b 124.6(13) . . ?
C11_6b C10_6b C10A_6b 124.0(14) . . ?
N12_6b C11_6b C10_6b 110.5(11) . . ?
N12_6b C11_6b C11A_6b 124.6(12) . . ?
C10_6b C11_6b C11A_6b 124.8(13) . . ?
C11_6b N12_6b O13_6b 116.5(10) . . ?
C11_6b N12_6b Fe6_6 119.9(9) . . ?
O13_6b N12_6b Fe6_6 123.0(8) . . ?
N12_6b O13_6b B14_6 110.4(8) . . ?
N16_6b O15_6b B7_6 114.1(7) . . ?
C17_6b N16_6b O15_6b 118.6(12) . . ?
C17_6b N16_6b Fe6_6 117.7(10) . . ?
O15_6b N16_6b Fe6_6 120.9(8) . . ?
N16_6b C17_6b C18_6b 111.2(13) . . ?
N16_6b C17_6b C17A_6b 126.1(15) . . ?
C18_6b C17_6b C17A_6b 122.7(14) . . ?
N19_6b C18_6b C17_6b 110.4(12) . . ?
N19_6b C18_6b C18A_6b 124.4(14) . . ?
C17_6b C18_6b C18A_6b 125.3(14) . . ?
C18_6b N19_6b O20_6b 115.3(12) . . ?
C18_6b N19_6b Fe6_6 119.7(10) . . ?
O20_6b N19_6b Fe6_6 124.8(9) . . ?
N19_6b O20_6b B14_6 110.3(8) . . ?
N22_6b O21_6b B7_6 111.7(7) . . ?
C23_6b N22_6b O21_6b 116.6(11) . . ?
C23_6b N22_6b Fe6_6 119.7(10) . . ?
O21_6b N22_6b Fe6_6 122.7(8) . . ?
N22_6b C23_6b C24_6b 111.5(12) . . ?
N22_6b C23_6b C23A_6b 125.6(15) . . ?
C24_6b C23_6b C23A_6b 122.9(15) . . ?
N25_6b C24_6b C23_6b 109.9(11) . . ?
N25_6b C24_6b C24A_6b 123.6(13) . . ?
C23_6b C24_6b C24A_6b 126.4(13) . . ?
C24_6b N25_6b O26_6b 115.5(10) . . ?
C24_6b N25_6b Fe6_6 119.5(9) . . ?
O26_6b N25_6b Fe6_6 124.0(8) . . ?
N25_6b O26_6b B14_6 111.1(7) . . ?
C10_6b C10A_6b H10A_6b 109.5 . . ?
C10_6b C10A_6b H10B_6b 109.5 . . ?
H10A_6b C10A_6b H10B_6b 109.5 . . ?
C10_6b C10A_6b H10C_6b 109.5 . . ?
H10A_6b C10A_6b H10C_6b 109.5 . . ?
H10B_6b C10A_6b H10C_6b 109.5 . . ?
C11_6b C11A_6b H11A_6b 109.5 . . ?
C11_6b C11A_6b H11B_6b 109.5 . . ?
H11A_6b C11A_6b H11B_6b 109.5 . . ?
C11_6b C11A_6b H11C_6b 109.5 . . ?
H11A_6b C11A_6b H11C_6b 109.5 . . ?
H11B_6b C11A_6b H11C_6b 109.5 . . ?
C17_6b C17A_6b H17A_6b 109.5 . . ?
C17_6b C17A_6b H17B_6b 109.5 . . ?
H17A_6b C17A_6b H17B_6b 109.5 . . ?
C17_6b C17A_6b H17C_6b 109.5 . . ?
H17A_6b C17A_6b H17C_6b 109.5 . . ?
H17B_6b C17A_6b H17C_6b 109.5 . . ?
C18_6b C18A_6b H18A_6b 109.5 . . ?
C18_6b C18A_6b H18B_6b 109.5 . . ?
H18A_6b C18A_6b H18B_6b 109.5 . . ?
C18_6b C18A_6b H18C_6b 109.5 . . ?
H18A_6b C18A_6b H18C_6b 109.5 . . ?
H18B_6b C18A_6b H18C_6b 109.5 . . ?
C23_6b C23A_6b H23A_6b 109.5 . . ?
C23_6b C23A_6b H23B_6b 109.5 . . ?
H23A_6b C23A_6b H23B_6b 109.5 . . ?
C23_6b C23A_6b H23C_6b 109.5 . . ?
H23A_6b C23A_6b H23C_6b 109.5 . . ?
H23B_6b C23A_6b H23C_6b 109.5 . . ?
C24_6b C24A_6b H24A_6b 109.5 . . ?
C24_6b C24A_6b H24B_6b 109.5 . . ?
H24A_6b C24A_6b H24B_6b 109.5 . . ?
C24_6b C24A_6b H24C_6b 109.5 . . ?
H24A_6b C24A_6b H24C_6b 109.5 . . ?
H24B_6b C24A_6b H24C_6b 109.5 . . ?
C6_20 C1_20 C2_20 120.2(8) . . ?
C6_20 C1_20 C7_20 125.1(10) . . ?
C2_20 C1_20 C7_20 114.7(10) . . ?
C3_20 C2_20 C1_20 115.8(9) . . ?
C3_20 C2_20 H2_20 122.1 . . ?
C1_20 C2_20 H2_20 122.1 . . ?
C4_20 C3_20 C2_20 125.2(10) . . ?
C4_20 C3_20 H3_20 117.4 . . ?
C2_20 C3_20 H3_20 117.4 . . ?
C3_20 C4_20 C5_20 119.4(9) . . ?
C3_20 C4_20 H4_20 120.3 . . ?
C5_20 C4_20 H4_20 120.3 . . ?
C6_20 C5_20 C4_20 116.6(9) . . ?
C6_20 C5_20 H5_20 121.7 . . ?
C4_20 C5_20 H5_20 121.7 . . ?
C1_20 C6_20 C5_20 122.7(9) . . ?
C1_20 C6_20 H6_20 118.7 . . ?
C5_20 C6_20 H6_20 118.7 . . ?
C1_20 C7_20 H7A_20 109.5 . . ?
C1_20 C7_20 H7B_20 109.5 . . ?
H7A_20 C7_20 H7B_20 109.5 . . ?
C1_20 C7_20 H7C_20 109.5 . . ?
H7A_20 C7_20 H7C_20 109.5 . . ?
H7B_20 C7_20 H7C_20 109.5 . . ?
C6_21c C1_21c C2_21c 118.3(9) . . ?
C6_21c C1_21c C7_21c 123.4(11) . . ?
C2_21c C1_21c C7_21c 117.9(10) . . ?
C3_21c C2_21c C1_21c 119.6(10) . . ?
C3_21c C2_21c H2_21c 120.2 . . ?
C1_21c C2_21c H2_21c 120.2 . . ?
C2_21c C3_21c C4_21c 121.5(11) . . ?
C2_21c C3_21c H3_21c 119.2 . . ?
C4_21c C3_21c H3_21c 119.2 . . ?
C5_21c C4_21c C3_21c 118.9(11) . . ?
C5_21c C4_21c H4_21c 120.5 . . ?
C3_21c C4_21c H4_21c 120.5 . . ?
C4_21c C5_21c C6_21c 120.2(10) . . ?
C4_21c C5_21c H5_21c 119.9 . . ?
C6_21c C5_21c H5_21c 119.9 . . ?
C1_21c C6_21c C5_21c 121.2(10) . . ?
C1_21c C6_21c H6_21c 119.4 . . ?
C5_21c C6_21c H6_21c 119.4 . . ?
C1_21c C7_21c H7A_21c 109.5 . . ?
C1_21c C7_21c H7B_21c 109.5 . . ?
H7A_21c C7_21c H7B_21c 109.5 . . ?
C1_21c C7_21c H7C_21c 109.5 . . ?
H7A_21c C7_21c H7C_21c 109.5 . . ?
H7B_21c C7_21c H7C_21c 109.5 . . ?
C2_22d C1_22d C6_22d 117.4(8) . . ?
C2_22d C1_22d C7_22d 121.3(9) . . ?
C6_22d C1_22d C7_22d 121.3(9) . . ?
C1_22d C2_22d C3_22d 122.4(9) . . ?
C1_22d C2_22d H2_22d 118.8 . . ?
C3_22d C2_22d H2_22d 118.8 . . ?
C4_22d C3_22d C2_22d 118.9(10) . . ?
C4_22d C3_22d H3_22d 120.6 . . ?
C2_22d C3_22d H3_22d 120.6 . . ?
C5_22d C4_22d C3_22d 119.8(10) . . ?
C5_22d C4_22d H4_22d 120.1 . . ?
C3_22d C4_22d H4_22d 120.1 . . ?
C4_22d C5_22d C6_22d 121.3(10) . . ?
C4_22d C5_22d H5_22d 119.4 . . ?
C6_22d C5_22d H5_22d 119.4 . . ?
C5_22d C6_22d C1_22d 120.2(9) . . ?
C5_22d C6_22d H6_22d 119.9 . . ?
C1_22d C6_22d H6_22d 119.9 . . ?
C1_22d C7_22d H7A_22d 109.5 . . ?
C1_22d C7_22d H7B_22d 109.5 . . ?
H7A_22d C7_22d H7B_22d 109.5 . . ?
C1_22d C7_22d H7C_22d 109.5 . . ?
H7A_22d C7_22d H7C_22d 109.5 . . ?
H7B_22d C7_22d H7C_22d 109.5 . . ?
C6_28 C1_28 C2_28 119.0(7) . . ?
C6_28 C1_28 C7_28 119.9(8) . . ?
C2_28 C1_28 C7_28 121.2(7) . . ?
C1_28 C2_28 C3_28 121.6(7) . . ?
C1_28 C2_28 H2_28 119.2 . . ?
C3_28 C2_28 H2_28 119.2 . . ?
C4_28 C3_28 C2_28 118.3(8) . . ?
C4_28 C3_28 H3_28 120.9 . . ?
C2_28 C3_28 H3_28 120.9 . . ?
C5_28 C4_28 C3_28 121.4(8) . . ?
C5_28 C4_28 H4_28 119.3 . . ?
C3_28 C4_28 H4_28 119.3 . . ?
C4_28 C5_28 C6_28 119.6(7) . . ?
C4_28 C5_28 H5_28 120.2 . . ?
C6_28 C5_28 H5_28 120.2 . . ?
C1_28 C6_28 C5_28 120.2(7) . . ?
C1_28 C6_28 H6_28 119.9 . . ?
C5_28 C6_28 H6_28 119.9 . . ?
C1_28 C7_28 H7A_28 109.5 . . ?
C1_28 C7_28 H7B_28 109.5 . . ?
H7A_28 C7_28 H7B_28 109.5 . . ?
C1_28 C7_28 H7C_28 109.5 . . ?
H7A_28 C7_28 H7C_28 109.5 . . ?
H7B_28 C7_28 H7C_28 109.5 . . ?
C2_23 C1_23 C6_23 117.5(5) . . ?
C2_23 C1_23 C7_23 120.7(5) . . ?
C6_23 C1_23 C7_23 121.8(5) . . ?
C3_23 C2_23 C1_23 122.5(6) . . ?
C3_23 C2_23 H2_23 118.8 . . ?
C1_23 C2_23 H2_23 118.8 . . ?
C2_23 C3_23 C4_23 118.5(6) . . ?
C2_23 C3_23 H3_23 120.7 . . ?
C4_23 C3_23 H3_23 120.7 . . ?
C5_23 C4_23 C3_23 120.2(6) . . ?
C5_23 C4_23 H4_23 119.9 . . ?
C3_23 C4_23 H4_23 119.9 . . ?
C6_23 C5_23 C4_23 120.4(6) . . ?
C6_23 C5_23 H5_23 119.8 . . ?
C4_23 C5_23 H5_23 119.8 . . ?
C5_23 C6_23 C1_23 120.9(6) . . ?
C5_23 C6_23 H6_23 119.6 . . ?
C1_23 C6_23 H6_23 119.6 . . ?
C1_23 C7_23 H7A_23 109.5 . . ?
C1_23 C7_23 H7B_23 109.5 . . ?
H7A_23 C7_23 H7B_23 109.5 . . ?
C1_23 C7_23 H7C_23 109.5 . . ?
H7A_23 C7_23 H7C_23 109.5 . . ?
H7B_23 C7_23 H7C_23 109.5 . . ?
C6_24 C1_24 C2_24 117.9(5) . . ?
C6_24 C1_24 C7_24 120.7(5) . . ?
C2_24 C1_24 C7_24 121.4(5) . . ?
C3_24 C2_24 C1_24 120.6(5) . . ?
C3_24 C2_24 H2_24 119.7 . . ?
C1_24 C2_24 H2_24 119.7 . . ?
C4_24 C3_24 C2_24 119.9(6) . . ?
C4_24 C3_24 H3_24 120.0 . . ?
C2_24 C3_24 H3_24 120.0 . . ?
C3_24 C4_24 C5_24 119.7(6) . . ?
C3_24 C4_24 H4_24 120.1 . . ?
C5_24 C4_24 H4_24 120.1 . . ?
C6_24 C5_24 C4_24 120.2(6) . . ?
C6_24 C5_24 H5_24 119.9 . . ?
C4_24 C5_24 H5_24 119.9 . . ?
C1_24 C6_24 C5_24 121.6(5) . . ?
C1_24 C6_24 H6_24 119.2 . . ?
C5_24 C6_24 H6_24 119.2 . . ?
C1_24 C7_24 H7A_24 109.5 . . ?
C1_24 C7_24 H7B_24 109.5 . . ?
H7A_24 C7_24 H7B_24 109.5 . . ?
C1_24 C7_24 H7C_24 109.5 . . ?
H7A_24 C7_24 H7C_24 109.5 . . ?
H7B_24 C7_24 H7C_24 109.5 . . ?
C2_25e C1_25e C6_25e 118.3(5) . . ?
C2_25e C1_25e C7_25e 120.6(5) . . ?
C6_25e C1_25e C7_25e 121.1(5) . . ?
C3_25e C2_25e C1_25e 121.8(5) . . ?
C3_25e C2_25e H2_25e 119.1 . . ?
C1_25e C2_25e H2_25e 119.1 . . ?
C2_25e C3_25e C4_25e 118.8(5) . . ?
C2_25e C3_25e H3_25e 120.6 . . ?
C4_25e C3_25e H3_25e 120.6 . . ?
C5_25e C4_25e C3_25e 120.1(5) . . ?
C5_25e C4_25e H4_25e 120.0 . . ?
C3_25e C4_25e H4_25e 120.0 . . ?
C4_25e C5_25e C6_25e 121.1(5) . . ?
C4_25e C5_25e H5_25e 119.5 . . ?
C6_25e C5_25e H5_25e 119.5 . . ?
C5_25e C6_25e C1_25e 120.0(5) . . ?
C5_25e C6_25e H6_25e 120.0 . . ?
C1_25e C6_25e H6_25e 120.0 . . ?
C1_25e C7_25e H7A_25e 109.5 . . ?
C1_25e C7_25e H7B_25e 109.5 . . ?
H7A_25e C7_25e H7B_25e 109.5 . . ?
C1_25e C7_25e H7C_25e 109.5 . . ?
H7A_25e C7_25e H7C_25e 109.5 . . ?
H7B_25e C7_25e H7C_25e 109.5 . . ?
C2_26a C1_26a C6_26a 116.9(6) . . ?
C2_26a C1_26a C7_26a 118.9(8) . . ?
C6_26a C1_26a C7_26a 124.2(8) . . ?
C1_26a C2_26a C3_26a 120.2(7) . . ?
C1_26a C2_26a H2_26a 119.9 . . ?
C3_26a C2_26a H2_26a 119.9 . . ?
C2_26a C3_26a C4_26a 122.9(7) . . ?
C2_26a C3_26a H3_26a 118.6 . . ?
C4_26a C3_26a H3_26a 118.6 . . ?
C5_26a C4_26a C3_26a 118.1(7) . . ?
C5_26a C4_26a H4_26a 120.9 . . ?
C3_26a C4_26a H4_26a 120.9 . . ?
C4_26a C5_26a C6_26a 119.4(8) . . ?
C4_26a C5_26a H5_26a 120.3 . . ?
C6_26a C5_26a H5_26a 120.3 . . ?
C1_26a C6_26a C5_26a 122.3(7) . . ?
C1_26a C6_26a H6_26a 118.8 . . ?
C5_26a C6_26a H6_26a 118.8 . . ?
C1_26a C7_26a H7A_26a 109.5 . . ?
C1_26a C7_26a H7B_26a 109.5 . . ?
H7A_26a C7_26a H7B_26a 109.5 . . ?
C1_26a C7_26a H7C_26a 109.5 . . ?
H7A_26a C7_26a H7C_26a 109.5 . . ?
H7B_26a C7_26a H7C_26a 109.5 . . ?
C6_27b C1_27b C2_27b 115.5(9) . . ?
C6_27b C1_27b C7_27b 122.1(10) . . ?
C2_27b C1_27b C7_27b 122.3(11) . . ?
C3_27b C2_27b C1_27b 124.2(11) . . ?
C3_27b C2_27b H2_27b 117.9 . . ?
C1_27b C2_27b H2_27b 117.9 . . ?
C2_27b C3_27b C4_27b 119.0(12) . . ?
C2_27b C3_27b H3_27b 120.5 . . ?
C4_27b C3_27b H3_27b 120.5 . . ?
C5_27b C4_27b C3_27b 116.7(11) . . ?
C5_27b C4_27b H4_27b 121.6 . . ?
C3_27b C4_27b H4_27b 121.6 . . ?
C4_27b C5_27b C6_27b 122.7(12) . . ?
C4_27b C5_27b H5_27b 118.7 . . ?
C6_27b C5_27b H5_27b 118.7 . . ?
C1_27b C6_27b C5_27b 120.9(11) . . ?
C1_27b C6_27b H6_27b 119.5 . . ?
C5_27b C6_27b H6_27b 119.5 . . ?
C1_27b C7_27b H7A_27b 109.5 . . ?
C1_27b C7_27b H7B_27b 109.5 . . ?
H7A_27b C7_27b H7B_27b 109.5 . . ?
C1_27b C7_27b H7C_27b 109.5 . . ?
H7A_27b C7_27b H7C_27b 109.5 . . ?
H7B_27b C7_27b H7C_27b 109.5 . . ?
O2_30 N1_30 O4_30g 119.3(5) . . ?
O2_30 N1_30 O3_30 121.6(5) . . ?
O4_30g N1_30 O3_30 118.2(5) . . ?
O4_31 N1_31 O3_31 122.1(4) . . ?
O4_31 N1_31 O2_31 119.1(4) . . ?
O3_31 N1_31 O2_31 118.7(4) . . ?
O4_32 N1_32 O2_32 119.3(3) . . ?
O4_32 N1_32 O3_32 120.8(3) . . ?
O2_32 N1_32 O3_32 119.8(3) . . ?
O3_33 N1_33 O2_33 99.8(10) . . ?
O3_33 N1_33 O4_33 126.9(16) . . ?
O2_33 N1_33 O4_33 125.2(14) . . ?
N1_33 O2_33 O3_33 40.0(7) . . ?
N1_33 O3_33 O2_33 40.1(7) . . ?
O2_34 N1_34 O3_34 126.7(6) . . ?
O2_34 N1_34 O4_34 119.5(5) . . ?
O3_34 N1_34 O4_34 113.8(5) . . ?
N1_40 C2_40 C3_40 170.2(12) . . ?
C2_40 C3_40 H3A_40 109.5 . . ?
C2_40 C3_40 H3B_40 109.5 . . ?
H3A_40 C3_40 H3B_40 109.5 . . ?
C2_40 C3_40 H3C_40 109.5 . . ?
H3A_40 C3_40 H3C_40 109.5 . . ?
H3B_40 C3_40 H3C_40 109.5 . . ?
N1_41 C2_41 C3_41 178.9(7) . . ?
C2_41 C3_41 H3A_41 109.5 . . ?
C2_41 C3_41 H3B_41 109.5 . . ?
H3A_41 C3_41 H3B_41 109.5 . . ?
C2_41 C3_41 H3C_41 109.5 . . ?
H3A_41 C3_41 H3C_41 109.5 . . ?
H3B_41 C3_41 H3C_41 109.5 . . ?
N1_42 C2_42 C3_42 178.7(15) . . ?
C2_42 C3_42 H3A_42 109.5 . . ?
C2_42 C3_42 H3B_42 109.5 . . ?
H3A_42 C3_42 H3B_42 109.5 . . ?
C2_42 C3_42 H3C_42 109.5 . . ?
H3A_42 C3_42 H3C_42 109.5 . . ?
H3B_42 C3_42 H3C_42 109.5 . . ?
N1_43 C2_43 C3_43 178.3(7) . . ?
C2_43 C3_43 H3A_43 109.5 . . ?
C2_43 C3_43 H3B_43 109.5 . . ?
H3A_43 C3_43 H3B_43 109.5 . . ?
C2_43 C3_43 H3C_43 109.5 . . ?
H3A_43 C3_43 H3C_43 109.5 . . ?
H3B_43 C3_43 H3C_43 109.5 . . ?
C2_44 C3_44 H3A_44 109.5 . . ?
C2_44 C3_44 H3B_44 109.5 . . ?
H3A_44 C3_44 H3B_44 109.5 . . ?
C2_44 C3_44 H3C_44 109.5 . . ?
H3A_44 C3_44 H3C_44 109.5 . . ?
H3B_44 C3_44 H3C_44 109.5 . . ?
N1_44 C2_44 C3_44 178.3(10) . . ?
C2_47 C3_47 H3A_47 109.5 . . ?
C2_47 C3_47 H3B_47 109.5 . . ?
H3A_47 C3_47 H3B_47 109.5 . . ?
C2_47 C3_47 H3C_47 109.5 . . ?
H3A_47 C3_47 H3C_47 109.5 . . ?
H3B_47 C3_47 H3C_47 109.5 . . ?
N1_47 C2_47 C3_47 179.3(10) . . ?
C6_25f C1_25f C2_25f 118.7(10) . . ?
C6_25f C1_25f C7_25f 120.8(12) . . ?
C2_25f C1_25f C7_25f 120.4(12) . . ?
C3_25f C2_25f C1_25f 121.4(11) . . ?
C3_25f C2_25f H2_25f 119.3 . . ?
C1_25f C2_25f H2_25f 119.3 . . ?
C4_25f C3_25f C2_25f 118.7(11) . . ?
C4_25f C3_25f H3_25f 120.6 . . ?
C2_25f C3_25f H3_25f 120.6 . . ?
C5_25f C4_25f C3_25f 120.7(11) . . ?
C5_25f C4_25f H4_25f 119.6 . . ?
C3_25f C4_25f H4_25f 119.6 . . ?
C4_25f C5_25f C6_25f 119.9(12) . . ?
C4_25f C5_25f H5_25f 120.0 . . ?
C6_25f C5_25f H5_25f 120.0 . . ?
C5_25f C6_25f C1_25f 120.5(11) . . ?
C5_25f C6_25f H6_25f 119.8 . . ?
C1_25f C6_25f H6_25f 119.8 . . ?
C1_25f C7_25f H7A_25f 109.5 . . ?
C1_25f C7_25f H7B_25f 109.5 . . ?
H7A_25f C7_25f H7B_25f 109.5 . . ?
C1_25f C7_25f H7C_25f 109.5 . . ?
H7A_25f C7_25f H7C_25f 109.5 . . ?
H7B_25f C7_25f H7C_25f 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 C1_1 C2_1 N3_1 -2.1(5) . . . . ?
B7_1 C1_1 C2_1 N3_1 175.8(3) . . . . ?
C1_1 C2_1 N3_1 C4_1 -0.3(4) . . . . ?
C1_1 C2_1 N3_1 Pd2 178.9(2) . . . 2_776 ?
C2_1 N3_1 C4_1 C5_1 2.3(5) . . . . ?
Pd2 N3_1 C4_1 C5_1 -176.9(3) 2_776 . . . ?
N3_1 C4_1 C5_1 C6_1 -1.7(5) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.8(5) . . . . ?
C2_1 C1_1 C6_1 C5_1 2.6(5) . . . . ?
B7_1 C1_1 C6_1 C5_1 -175.2(3) . . . . ?
C2_1 C1_1 B7_1 O21_1 83.7(4) . . . . ?
C6_1 C1_1 B7_1 O21_1 -98.6(4) . . . . ?
C2_1 C1_1 B7_1 O15_1 -155.4(3) . . . . ?
C6_1 C1_1 B7_1 O15_1 22.3(4) . . . . ?
C2_1 C1_1 B7_1 O8_1 -36.6(4) . . . . ?
C6_1 C1_1 B7_1 O8_1 141.0(3) . . . . ?
O21_1 B7_1 O8_1 N9_1 69.2(3) . . . . ?
O15_1 B7_1 O8_1 N9_1 -54.3(3) . . . . ?
C1_1 B7_1 O8_1 N9_1 -170.7(2) . . . . ?
B7_1 O8_1 N9_1 C10_1 156.0(3) . . . . ?
B7_1 O8_1 N9_1 Fe1_1 -12.7(3) . . . . ?
O8_1 N9_1 C10_1 C11_1 -173.3(3) . . . . ?
Fe1_1 N9_1 C10_1 C11_1 -4.2(4) . . . . ?
O8_1 N9_1 C10_1 C10A_1 5.8(5) . . . . ?
Fe1_1 N9_1 C10_1 C10A_1 174.9(2) . . . . ?
N9_1 C10_1 C11_1 N12_1 7.1(4) . . . . ?
C10A_1 C10_1 C11_1 N12_1 -172.0(3) . . . . ?
N9_1 C10_1 C11_1 C11A_1 -171.8(3) . . . . ?
C10A_1 C10_1 C11_1 C11A_1 9.1(5) . . . . ?
C10_1 C11_1 N12_1 O13_1 -175.7(2) . . . . ?
C11A_1 C11_1 N12_1 O13_1 3.2(4) . . . . ?
C10_1 C11_1 N12_1 Fe1_1 -7.3(3) . . . . ?
C11A_1 C11_1 N12_1 Fe1_1 171.6(2) . . . . ?
C11_1 N12_1 O13_1 B14_1 150.5(3) . . . . ?
Fe1_1 N12_1 O13_1 B14_1 -17.4(3) . . . . ?
N12_1 O13_1 B14_1 O26_1 -51.9(3) . . . . ?
N12_1 O13_1 B14_1 O20_1 70.3(3) . . . . ?
N12_1 O13_1 B14_1 C27_1 -173.8(2) . . . . ?
O21_1 B7_1 O15_1 N16_1 -52.1(3) . . . . ?
O8_1 B7_1 O15_1 N16_1 70.7(3) . . . . ?
C1_1 B7_1 O15_1 N16_1 -171.9(2) . . . . ?
B7_1 O15_1 N16_1 C17_1 151.0(3) . . . . ?
B7_1 O15_1 N16_1 Fe1_1 -16.5(3) . . . . ?
O15_1 N16_1 C17_1 C18_1 -174.2(2) . . . . ?
Fe1_1 N16_1 C17_1 C18_1 -6.3(3) . . . . ?
O15_1 N16_1 C17_1 C17A_1 5.4(4) . . . . ?
Fe1_1 N16_1 C17_1 C17A_1 173.3(2) . . . . ?
N16_1 C17_1 C18_1 N19_1 6.8(4) . . . . ?
C17A_1 C17_1 C18_1 N19_1 -172.7(3) . . . . ?
N16_1 C17_1 C18_1 C18A_1 -171.2(3) . . . . ?
C17A_1 C17_1 C18_1 C18A_1 9.2(5) . . . . ?
C17_1 C18_1 N19_1 O20_1 -173.0(2) . . . . ?
C18A_1 C18_1 N19_1 O20_1 5.1(4) . . . . ?
C17_1 C18_1 N19_1 Fe1_1 -4.8(3) . . . . ?
C18A_1 C18_1 N19_1 Fe1_1 173.3(2) . . . . ?
C18_1 N19_1 O20_1 B14_1 154.1(3) . . . . ?
Fe1_1 N19_1 O20_1 B14_1 -13.7(3) . . . . ?
O26_1 B14_1 O20_1 N19_1 68.8(3) . . . . ?
O13_1 B14_1 O20_1 N19_1 -53.4(3) . . . . ?
C27_1 B14_1 O20_1 N19_1 -171.7(2) . . . . ?
O15_1 B7_1 O21_1 N22_1 70.5(3) . . . . ?
O8_1 B7_1 O21_1 N22_1 -52.3(3) . . . . ?
C1_1 B7_1 O21_1 N22_1 -171.4(2) . . . . ?
B7_1 O21_1 N22_1 C23_1 149.8(3) . . . . ?
B7_1 O21_1 N22_1 Fe1_1 -16.9(3) . . . . ?
O21_1 N22_1 C23_1 C24_1 -175.4(3) . . . . ?
Fe1_1 N22_1 C23_1 C24_1 -8.3(4) . . . . ?
O21_1 N22_1 C23_1 C23A_1 3.7(5) . . . . ?
Fe1_1 N22_1 C23_1 C23A_1 170.8(3) . . . . ?
N22_1 C23_1 C24_1 N25_1 7.3(5) . . . . ?
C23A_1 C23_1 C24_1 N25_1 -171.8(4) . . . . ?
N22_1 C23_1 C24_1 C24A_1 -172.3(4) . . . . ?
C23A_1 C23_1 C24_1 C24A_1 8.6(7) . . . . ?
C23_1 C24_1 N25_1 O26_1 -173.8(3) . . . . ?
C24A_1 C24_1 N25_1 O26_1 5.7(6) . . . . ?
C23_1 C24_1 N25_1 Fe1_1 -3.5(4) . . . . ?
C24A_1 C24_1 N25_1 Fe1_1 176.0(4) . . . . ?
C24_1 N25_1 O26_1 B14_1 156.5(3) . . . . ?
Fe1_1 N25_1 O26_1 B14_1 -13.5(3) . . . . ?
O20_1 B14_1 O26_1 N25_1 -53.2(3) . . . . ?
O13_1 B14_1 O26_1 N25_1 69.4(3) . . . . ?
C27_1 B14_1 O26_1 N25_1 -169.6(2) . . . . ?
O26_1 B14_1 C27_1 C28_1 70.6(4) . . . . ?
O20_1 B14_1 C27_1 C28_1 -48.6(3) . . . . ?
O13_1 B14_1 C27_1 C28_1 -167.9(3) . . . . ?
O26_1 B14_1 C27_1 C32_1 -114.4(3) . . . . ?
O20_1 B14_1 C27_1 C32_1 126.3(3) . . . . ?
O13_1 B14_1 C27_1 C32_1 7.1(4) . . . . ?
C32_1 C27_1 C28_1 N29_1 -2.7(4) . . . . ?
B14_1 C27_1 C28_1 N29_1 172.7(3) . . . . ?
C27_1 C28_1 N29_1 C30_1 0.6(4) . . . . ?
C27_1 C28_1 N29_1 Pd3 -179.9(2) . . . . ?
C28_1 N29_1 C30_1 C31_1 2.0(4) . . . . ?
Pd3 N29_1 C30_1 C31_1 -177.5(2) . . . . ?
N29_1 C30_1 C31_1 C32_1 -2.3(4) . . . . ?
C30_1 C31_1 C32_1 C27_1 0.0(4) . . . . ?
C28_1 C27_1 C32_1 C31_1 2.3(4) . . . . ?
B14_1 C27_1 C32_1 C31_1 -172.7(3) . . . . ?
C6_2 C1_2 C2_2 N3_2 0.6(5) . . . . ?
B7_2 C1_2 C2_2 N3_2 -175.7(3) . . . . ?
C1_2 C2_2 N3_2 C4_2 0.1(5) . . . . ?
C1_2 C2_2 N3_2 Pd1 179.0(2) . . . 2_776 ?
C2_2 N3_2 C4_2 C5_2 -0.5(6) . . . . ?
Pd1 N3_2 C4_2 C5_2 -179.4(4) 2_776 . . . ?
N3_2 C4_2 C5_2 C6_2 0.1(7) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.6(8) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.0(6) . . . . ?
B7_2 C1_2 C6_2 C5_2 175.5(4) . . . . ?
C2_2 C1_2 B7_2 O21_2 -136.9(3) . . . . ?
C6_2 C1_2 B7_2 O21_2 47.0(5) . . . . ?
C2_2 C1_2 B7_2 O15_2 -13.9(5) . . . . ?
C6_2 C1_2 B7_2 O15_2 169.9(4) . . . . ?
C2_2 C1_2 B7_2 O8_2 104.4(4) . . . . ?
C6_2 C1_2 B7_2 O8_2 -71.8(4) . . . . ?
O21_2 B7_2 O8_2 N9_2 51.6(3) . . . . ?
O15_2 B7_2 O8_2 N9_2 -73.1(3) . . . . ?
C1_2 B7_2 O8_2 N9_2 167.9(2) . . . . ?
B7_2 O8_2 N9_2 C10_2 -148.5(3) . . . . ?
B7_2 O8_2 N9_2 Fe2_2 18.0(3) . . . . ?
O8_2 N9_2 C10_2 C11_2 176.4(3) . . . . ?
Fe2_2 N9_2 C10_2 C11_2 9.5(4) . . . . ?
O8_2 N9_2 C10_2 C10A_2 -4.1(5) . . . . ?
Fe2_2 N9_2 C10_2 C10A_2 -171.1(3) . . . . ?
N9_2 C10_2 C11_2 N12_2 -8.5(4) . . . . ?
C10A_2 C10_2 C11_2 N12_2 172.0(3) . . . . ?
N9_2 C10_2 C11_2 C11A_2 171.3(3) . . . . ?
C10A_2 C10_2 C11_2 C11A_2 -8.1(5) . . . . ?
C10_2 C11_2 N12_2 O13_2 174.7(2) . . . . ?
C11A_2 C11_2 N12_2 O13_2 -5.1(5) . . . . ?
C10_2 C11_2 N12_2 Fe2_2 4.3(4) . . . . ?
C11A_2 C11_2 N12_2 Fe2_2 -175.5(3) . . . . ?
C11_2 N12_2 O13_2 B14_2 -156.1(3) . . . . ?
Fe2_2 N12_2 O13_2 B14_2 13.9(3) . . . . ?
N12_2 O13_2 B14_2 O26_2 -69.6(3) . . . . ?
N12_2 O13_2 B14_2 O20_2 54.7(3) . . . . ?
N12_2 O13_2 B14_2 C27_2 174.1(2) . . . . ?
O21_2 B7_2 O15_2 N16_2 -70.7(4) . . . . ?
O8_2 B7_2 O15_2 N16_2 53.4(3) . . . . ?
C1_2 B7_2 O15_2 N16_2 169.1(3) . . . . ?
C18_2 C17_2 N16_2 O15_2 174.8(3) . . . . ?
C17A_2 C17_2 N16_2 O15_2 -3.6(6) . . . . ?
C18_2 C17_2 N16_2 Fe2_2 4.7(5) . . . . ?
C17A_2 C17_2 N16_2 Fe2_2 -173.7(4) . . . . ?
B7_2 O15_2 N16_2 C17_2 -153.0(4) . . . . ?
B7_2 O15_2 N16_2 Fe2_2 16.7(4) . . . . ?
N16_2 C17_2 C18_2 N19_2 -5.8(6) . . . . ?
C17A_2 C17_2 C18_2 N19_2 172.6(5) . . . . ?
N16_2 C17_2 C18_2 C18A_2 174.4(5) . . . . ?
C17A_2 C17_2 C18_2 C18A_2 -7.2(8) . . . . ?
C17_2 C18_2 N19_2 O20_2 173.5(3) . . . . ?
C18A_2 C18_2 N19_2 O20_2 -6.7(7) . . . . ?
C17_2 C18_2 N19_2 Fe2_2 4.7(5) . . . . ?
C18A_2 C18_2 N19_2 Fe2_2 -175.5(4) . . . . ?
C18_2 N19_2 O20_2 B14_2 -154.4(4) . . . . ?
Fe2_2 N19_2 O20_2 B14_2 14.1(4) . . . . ?
O26_2 B14_2 O20_2 N19_2 52.9(3) . . . . ?
O13_2 B14_2 O20_2 N19_2 -70.5(3) . . . . ?
C27_2 B14_2 O20_2 N19_2 171.2(3) . . . . ?
O15_2 B7_2 O21_2 N22_2 52.9(4) . . . . ?
O8_2 B7_2 O21_2 N22_2 -70.3(3) . . . . ?
C1_2 B7_2 O21_2 N22_2 174.8(2) . . . . ?
B7_2 O21_2 N22_2 C23_2 -153.2(3) . . . . ?
B7_2 O21_2 N22_2 Fe2_2 15.6(3) . . . . ?
O21_2 N22_2 C23_2 C24_2 175.5(3) . . . . ?
Fe2_2 N22_2 C23_2 C24_2 6.4(4) . . . . ?
O21_2 N22_2 C23_2 C23A_2 -4.3(5) . . . . ?
Fe2_2 N22_2 C23_2 C23A_2 -173.4(3) . . . . ?
N22_2 C23_2 C24_2 N25_2 -8.9(4) . . . . ?
C23A_2 C23_2 C24_2 N25_2 170.9(4) . . . . ?
N22_2 C23_2 C24_2 C24A_2 169.7(4) . . . . ?
C23A_2 C23_2 C24_2 C24A_2 -10.5(6) . . . . ?
C23_2 C24_2 N25_2 O26_2 174.8(3) . . . . ?
C24A_2 C24_2 N25_2 O26_2 -3.8(5) . . . . ?
C23_2 C24_2 N25_2 Fe2_2 8.0(4) . . . . ?
C24A_2 C24_2 N25_2 Fe2_2 -170.6(3) . . . . ?
N22_2 Fe2_2 N25_2 C24_2 -3.8(3) . . . . ?
N12_2 Fe2_2 N25_2 C24_2 113.9(3) . . . . ?
N16_2 Fe2_2 N25_2 C24_2 -84.6(3) . . . . ?
N9_2 Fe2_2 N25_2 C24_2 56.6(4) . . . . ?
N19_2 Fe2_2 N25_2 C24_2 -159.6(3) . . . . ?
N22_2 Fe2_2 N25_2 O26_2 -169.7(3) . . . . ?
N12_2 Fe2_2 N25_2 O26_2 -52.0(2) . . . . ?
N16_2 Fe2_2 N25_2 O26_2 109.6(2) . . . . ?
N9_2 Fe2_2 N25_2 O26_2 -109.2(3) . . . . ?
N19_2 Fe2_2 N25_2 O26_2 34.5(3) . . . . ?
C24_2 N25_2 O26_2 B14_2 -151.9(3) . . . . ?
Fe2_2 N25_2 O26_2 B14_2 14.3(3) . . . . ?
O13_2 B14_2 O26_2 N25_2 54.2(3) . . . . ?
O20_2 B14_2 O26_2 N25_2 -69.1(3) . . . . ?
C27_2 B14_2 O26_2 N25_2 171.0(2) . . . . ?
O26_2 B14_2 C27_2 C28_2 115.7(3) . . . . ?
O13_2 B14_2 C27_2 C28_2 -125.6(3) . . . . ?
O20_2 B14_2 C27_2 C28_2 -5.7(4) . . . . ?
O26_2 B14_2 C27_2 C32_2 -63.7(4) . . . . ?
O13_2 B14_2 C27_2 C32_2 55.0(4) . . . . ?
O20_2 B14_2 C27_2 C32_2 174.9(3) . . . . ?
C32_2 C27_2 C28_2 N29_2 -0.4(5) . . . . ?
B14_2 C27_2 C28_2 N29_2 -179.8(3) . . . . ?
C27_2 C28_2 N29_2 C30_2 0.3(4) . . . . ?
C27_2 C28_2 N29_2 Pd3 177.4(2) . . . . ?
C28_2 N29_2 C30_2 C31_2 0.2(4) . . . . ?
Pd3 N29_2 C30_2 C31_2 -177.0(2) . . . . ?
N29_2 C30_2 C31_2 C32_2 -0.5(5) . . . . ?
C30_2 C31_2 C32_2 C27_2 0.4(5) . . . . ?
C28_2 C27_2 C32_2 C31_2 0.0(5) . . . . ?
B14_2 C27_2 C32_2 C31_2 179.4(3) . . . . ?
C6_3 C1_3 C2_3 N3_3 1.1(5) . . . . ?
B7_3 C1_3 C2_3 N3_3 -176.6(3) . . . . ?
C1_3 C2_3 N3_3 C4_3 0.5(4) . . . . ?
C1_3 C2_3 N3_3 Pd2 -178.9(2) . . . . ?
C2_3 N3_3 C4_3 C5_3 -1.5(5) . . . . ?
Pd2 N3_3 C4_3 C5_3 177.9(2) . . . . ?
N3_3 C4_3 C5_3 C6_3 0.9(5) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.7(5) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.6(5) . . . . ?
B7_3 C1_3 C6_3 C5_3 176.1(3) . . . . ?
C2_3 C1_3 B7_3 O15_3 -23.1(4) . . . . ?
C6_3 C1_3 B7_3 O15_3 159.3(3) . . . . ?
C2_3 C1_3 B7_3 O8_3 -145.3(3) . . . . ?
C6_3 C1_3 B7_3 O8_3 37.1(4) . . . . ?
C2_3 C1_3 B7_3 O21_3 95.8(4) . . . . ?
C6_3 C1_3 B7_3 O21_3 -81.7(4) . . . . ?
O15_3 B7_3 O8_3 N9_3 51.7(4) . . . . ?
O21_3 B7_3 O8_3 N9_3 -71.6(3) . . . . ?
C1_3 B7_3 O8_3 N9_3 171.6(3) . . . . ?
B7_3 O8_3 N9_3 C10_3 -152.9(3) . . . . ?
B7_3 O8_3 N9_3 Fe3_3 16.6(4) . . . . ?
O8_3 N9_3 C10_3 C11_3 175.0(3) . . . . ?
Fe3_3 N9_3 C10_3 C11_3 5.1(4) . . . . ?
O8_3 N9_3 C10_3 C10A_3 -4.6(6) . . . . ?
Fe3_3 N9_3 C10_3 C10A_3 -174.4(3) . . . . ?
N9_3 C10_3 C11_3 N12_3 -5.7(5) . . . . ?
C10A_3 C10_3 C11_3 N12_3 173.8(4) . . . . ?
N9_3 C10_3 C11_3 C11A_3 175.4(4) . . . . ?
C10A_3 C10_3 C11_3 C11A_3 -5.1(7) . . . . ?
C10_3 C11_3 N12_3 O13_3 174.2(3) . . . . ?
C11A_3 C11_3 N12_3 O13_3 -6.9(6) . . . . ?
C10_3 C11_3 N12_3 Fe3_3 4.2(5) . . . . ?
C11A_3 C11_3 N12_3 Fe3_3 -176.9(4) . . . . ?
N16_3 Fe3_3 N12_3 C11_3 -81.0(3) . . . . ?
N9_3 Fe3_3 N12_3 C11_3 -1.3(3) . . . . ?
N25_3 Fe3_3 N12_3 C11_3 118.5(3) . . . . ?
N19_3 Fe3_3 N12_3 C11_3 -155.6(3) . . . . ?
N22_3 Fe3_3 N12_3 C11_3 60.2(4) . . . . ?
N16_3 Fe3_3 N12_3 O13_3 109.6(3) . . . . ?
N9_3 Fe3_3 N12_3 O13_3 -170.7(3) . . . . ?
N25_3 Fe3_3 N12_3 O13_3 -50.9(3) . . . . ?
N19_3 Fe3_3 N12_3 O13_3 34.9(3) . . . . ?
N22_3 Fe3_3 N12_3 O13_3 -109.2(3) . . . . ?
C11_3 N12_3 O13_3 B14_3 -155.0(3) . . . . ?
Fe3_3 N12_3 O13_3 B14_3 14.7(4) . . . . ?
N12_3 O13_3 B14_3 O20_3 -69.7(4) . . . . ?
N12_3 O13_3 B14_3 O26_3 53.2(4) . . . . ?
N12_3 O13_3 B14_3 C27_3 170.5(3) . . . . ?
O8_3 B7_3 O15_3 N16_3 -67.6(3) . . . . ?
O21_3 B7_3 O15_3 N16_3 55.9(3) . . . . ?
C1_3 B7_3 O15_3 N16_3 173.1(2) . . . . ?
B7_3 O15_3 N16_3 C17_3 -158.8(3) . . . . ?
B7_3 O15_3 N16_3 Fe3_3 11.8(4) . . . . ?
O15_3 N16_3 C17_3 C18_3 172.6(3) . . . . ?
Fe3_3 N16_3 C17_3 C18_3 1.7(4) . . . . ?
O15_3 N16_3 C17_3 C17A_3 -5.7(5) . . . . ?
Fe3_3 N16_3 C17_3 C17A_3 -176.5(3) . . . . ?
N16_3 C17_3 C18_3 N19_3 -6.0(5) . . . . ?
C17A_3 C17_3 C18_3 N19_3 172.2(4) . . . . ?
N16_3 C17_3 C18_3 C18A_3 172.1(4) . . . . ?
C17A_3 C17_3 C18_3 C18A_3 -9.7(7) . . . . ?
C17_3 C18_3 N19_3 O20_3 174.5(3) . . . . ?
C18A_3 C18_3 N19_3 O20_3 -3.7(6) . . . . ?
C17_3 C18_3 N19_3 Fe3_3 8.1(5) . . . . ?
C18A_3 C18_3 N19_3 Fe3_3 -170.0(4) . . . . ?
C18_3 N19_3 O20_3 B14_3 -149.7(4) . . . . ?
Fe3_3 N19_3 O20_3 B14_3 16.2(4) . . . . ?
O13_3 B14_3 O20_3 N19_3 52.1(4) . . . . ?
O26_3 B14_3 O20_3 N19_3 -71.5(4) . . . . ?
C27_3 B14_3 O20_3 N19_3 171.8(3) . . . . ?
O15_3 B7_3 O21_3 N22_3 -69.5(3) . . . . ?
O8_3 B7_3 O21_3 N22_3 55.1(3) . . . . ?
C1_3 B7_3 O21_3 N22_3 172.2(3) . . . . ?
B7_3 O21_3 N22_3 C23_3 -157.7(3) . . . . ?
B7_3 O21_3 N22_3 Fe3_3 12.5(4) . . . . ?
O21_3 N22_3 C23_3 C24_3 174.4(3) . . . . ?
Fe3_3 N22_3 C23_3 C24_3 3.9(4) . . . . ?
O21_3 N22_3 C23_3 C23A_3 -2.4(6) . . . . ?
Fe3_3 N22_3 C23_3 C23A_3 -172.9(4) . . . . ?
N22_3 C23_3 C24_3 N25_3 -7.3(5) . . . . ?
C23A_3 C23_3 C24_3 N25_3 169.6(4) . . . . ?
N22_3 C23_3 C24_3 C24A_3 171.9(4) . . . . ?
C23A_3 C23_3 C24_3 C24A_3 -11.2(6) . . . . ?
C23_3 C24_3 N25_3 O26_3 176.2(3) . . . . ?
C24A_3 C24_3 N25_3 O26_3 -3.0(6) . . . . ?
C23_3 C24_3 N25_3 Fe3_3 8.0(4) . . . . ?
C24A_3 C24_3 N25_3 Fe3_3 -171.2(3) . . . . ?
C24_3 N25_3 O26_3 B14_3 -150.4(3) . . . . ?
Fe3_3 N25_3 O26_3 B14_3 17.4(4) . . . . ?
O13_3 B14_3 O26_3 N25_3 -71.1(4) . . . . ?
O20_3 B14_3 O26_3 N25_3 52.8(4) . . . . ?
C27_3 B14_3 O26_3 N25_3 170.7(3) . . . . ?
O13_3 B14_3 C27_3 C28_3 103.2(4) . . . . ?
O20_3 B14_3 C27_3 C28_3 -18.2(5) . . . . ?
O26_3 B14_3 C27_3 C28_3 -136.9(3) . . . . ?
O13_3 B14_3 C27_3 C32_3 -81.5(5) . . . . ?
O20_3 B14_3 C27_3 C32_3 157.1(4) . . . . ?
O26_3 B14_3 C27_3 C32_3 38.5(5) . . . . ?
C32_3 C27_3 C28_3 N29_3 0.7(5) . . . . ?
B14_3 C27_3 C28_3 N29_3 176.3(3) . . . . ?
C27_3 C28_3 N29_3 C30_3 0.6(5) . . . . ?
C27_3 C28_3 N29_3 Pd3 -170.3(3) . . . . ?
C28_3 N29_3 C30_3 C31_3 -1.1(5) . . . . ?
Pd3 N29_3 C30_3 C31_3 169.5(3) . . . . ?
N29_3 C30_3 C31_3 C32_3 0.4(6) . . . . ?
C30_3 C31_3 C32_3 C27_3 0.9(6) . . . . ?
C28_3 C27_3 C32_3 C31_3 -1.5(6) . . . . ?
B14_3 C27_3 C32_3 C31_3 -177.0(4) . . . . ?
C6_4 C1_4 C2_4 N3_4 -0.6(4) . . . . ?
B7_4 C1_4 C2_4 N3_4 176.1(3) . . . . ?
C1_4 C2_4 N3_4 C4_4 0.2(4) . . . . ?
C1_4 C2_4 N3_4 Pd1 -176.4(2) . . . . ?
C2_4 N3_4 C4_4 C5_4 0.2(5) . . . . ?
Pd1 N3_4 C4_4 C5_4 176.7(3) . . . . ?
N3_4 C4_4 C5_4 C6_4 -0.1(6) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.4(6) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.7(5) . . . . ?
B7_4 C1_4 C6_4 C5_4 -175.8(4) . . . . ?
C2_4 C1_4 B7_4 O15_4 68.1(4) . . . . ?
C6_4 C1_4 B7_4 O15_4 -115.4(3) . . . . ?
C2_4 C1_4 B7_4 O21_4 -170.6(3) . . . . ?
C6_4 C1_4 B7_4 O21_4 5.9(4) . . . . ?
C2_4 C1_4 B7_4 O8_4 -51.5(4) . . . . ?
C6_4 C1_4 B7_4 O8_4 125.0(3) . . . . ?
O15_4 B7_4 O8_4 N9_4 70.9(3) . . . . ?
O21_4 B7_4 O8_4 N9_4 -53.3(3) . . . . ?
C1_4 B7_4 O8_4 N9_4 -169.7(2) . . . . ?
B7_4 O8_4 N9_4 C10_4 155.6(3) . . . . ?
B7_4 O8_4 N9_4 Fe4_4 -14.6(3) . . . . ?
O8_4 N9_4 C10_4 C11_4 -174.6(2) . . . . ?
Fe4_4 N9_4 C10_4 C11_4 -4.1(3) . . . . ?
O8_4 N9_4 C10_4 C10A_4 5.0(4) . . . . ?
Fe4_4 N9_4 C10_4 C10A_4 175.6(2) . . . . ?
N9_4 C10_4 C11_4 N12_4 6.9(4) . . . . ?
C10A_4 C10_4 C11_4 N12_4 -172.7(3) . . . . ?
N9_4 C10_4 C11_4 C11A_4 -173.7(3) . . . . ?
C10A_4 C10_4 C11_4 C11A_4 6.6(5) . . . . ?
C10_4 C11_4 N12_4 O13_4 -175.5(2) . . . . ?
C11A_4 C11_4 N12_4 O13_4 5.2(4) . . . . ?
C10_4 C11_4 N12_4 Fe4_4 -7.2(3) . . . . ?
C11A_4 C11_4 N12_4 Fe4_4 173.5(2) . . . . ?
C11_4 N12_4 O13_4 B14_4 151.2(3) . . . . ?
Fe4_4 N12_4 O13_4 B14_4 -16.7(3) . . . . ?
N12_4 O13_4 B14_4 O20_4 -53.0(3) . . . . ?
N12_4 O13_4 B14_4 O26_4 70.7(3) . . . . ?
N12_4 O13_4 B14_4 C27_4 -173.6(2) . . . . ?
O21_4 B7_4 O15_4 N16_4 70.1(3) . . . . ?
O8_4 B7_4 O15_4 N16_4 -53.4(3) . . . . ?
C1_4 B7_4 O15_4 N16_4 -171.9(2) . . . . ?
B7_4 O15_4 N16_4 C17_4 148.4(3) . . . . ?
B7_4 O15_4 N16_4 Fe4_4 -16.8(3) . . . . ?
O15_4 N16_4 C17_4 C18_4 -176.6(3) . . . . ?
Fe4_4 N16_4 C17_4 C18_4 -10.9(4) . . . . ?
O15_4 N16_4 C17_4 C17A_4 1.5(5) . . . . ?
Fe4_4 N16_4 C17_4 C17A_4 167.2(3) . . . . ?
N16_4 C17_4 C18_4 N19_4 9.9(4) . . . . ?
C17A_4 C17_4 C18_4 N19_4 -168.3(4) . . . . ?
N16_4 C17_4 C18_4 C18A_4 -169.1(4) . . . . ?
C17A_4 C17_4 C18_4 C18A_4 12.7(6) . . . . ?
C17_4 C18_4 N19_4 O20_4 -175.6(3) . . . . ?
C18A_4 C18_4 N19_4 O20_4 3.5(5) . . . . ?
C17_4 C18_4 N19_4 Fe4_4 -5.1(4) . . . . ?
C18A_4 C18_4 N19_4 Fe4_4 173.9(3) . . . . ?
C18_4 N19_4 O20_4 B14_4 156.9(3) . . . . ?
Fe4_4 N19_4 O20_4 B14_4 -13.2(3) . . . . ?
O26_4 B14_4 O20_4 N19_4 -53.7(3) . . . . ?
O13_4 B14_4 O20_4 N19_4 69.7(3) . . . . ?
C27_4 B14_4 O20_4 N19_4 -169.4(2) . . . . ?
O15_4 B7_4 O21_4 N22_4 -52.8(3) . . . . ?
O8_4 B7_4 O21_4 N22_4 70.1(3) . . . . ?
C1_4 B7_4 O21_4 N22_4 -172.6(2) . . . . ?
B7_4 O21_4 N22_4 C23_4 155.7(3) . . . . ?
B7_4 O21_4 N22_4 Fe4_4 -14.6(3) . . . . ?
N16_4 Fe4_4 N22_4 C23_4 -119.5(3) . . . . ?
N19_4 Fe4_4 N22_4 C23_4 -60.6(4) . . . . ?
N25_4 Fe4_4 N22_4 C23_4 0.3(2) . . . . ?
N12_4 Fe4_4 N22_4 C23_4 80.3(3) . . . . ?
N9_4 Fe4_4 N22_4 C23_4 154.9(3) . . . . ?
N16_4 Fe4_4 N22_4 O21_4 50.4(2) . . . . ?
N19_4 Fe4_4 N22_4 O21_4 109.3(3) . . . . ?
N25_4 Fe4_4 N22_4 O21_4 170.3(2) . . . . ?
N12_4 Fe4_4 N22_4 O21_4 -109.7(2) . . . . ?
N9_4 Fe4_4 N22_4 O21_4 -35.2(2) . . . . ?
O21_4 N22_4 C23_4 C24_4 -174.6(2) . . . . ?
Fe4_4 N22_4 C23_4 C24_4 -4.0(4) . . . . ?
O21_4 N22_4 C23_4 C23A_4 4.4(5) . . . . ?
Fe4_4 N22_4 C23_4 C23A_4 175.0(3) . . . . ?
N22_4 C23_4 C24_4 N25_4 6.9(4) . . . . ?
C23A_4 C23_4 C24_4 N25_4 -172.1(3) . . . . ?
N22_4 C23_4 C24_4 C24A_4 -172.5(3) . . . . ?
C23A_4 C23_4 C24_4 C24A_4 8.5(5) . . . . ?
C23_4 C24_4 N25_4 O26_4 -175.1(2) . . . . ?
C24A_4 C24_4 N25_4 O26_4 4.2(4) . . . . ?
C23_4 C24_4 N25_4 Fe4_4 -7.2(3) . . . . ?
C24A_4 C24_4 N25_4 Fe4_4 172.1(3) . . . . ?
C24_4 N25_4 O26_4 B14_4 150.7(3) . . . . ?
Fe4_4 N25_4 O26_4 B14_4 -17.0(3) . . . . ?
O20_4 B14_4 O26_4 N25_4 70.9(3) . . . . ?
O13_4 B14_4 O26_4 N25_4 -52.1(3) . . . . ?
C27_4 B14_4 O26_4 N25_4 -170.7(2) . . . . ?
O20_4 B14_4 C27_4 C28_4 62.8(3) . . . . ?
O26_4 B14_4 C27_4 C28_4 -56.8(3) . . . . ?
O13_4 B14_4 C27_4 C28_4 -176.1(3) . . . . ?
O20_4 B14_4 C27_4 C32_4 -123.8(3) . . . . ?
O26_4 B14_4 C27_4 C32_4 116.6(3) . . . . ?
O13_4 B14_4 C27_4 C32_4 -2.7(4) . . . . ?
C32_4 C27_4 C28_4 N29_4 -2.4(4) . . . . ?
B14_4 C27_4 C28_4 N29_4 171.5(3) . . . . ?
C27_4 C28_4 N29_4 C30_4 2.2(4) . . . . ?
C27_4 C28_4 N29_4 Pd3 -174.9(2) . . . . ?
C28_4 N29_4 C30_4 C31_4 -0.1(4) . . . . ?
Pd3 N29_4 C30_4 C31_4 177.0(2) . . . . ?
N29_4 C30_4 C31_4 C32_4 -1.7(5) . . . . ?
C30_4 C31_4 C32_4 C27_4 1.5(5) . . . . ?
C28_4 C27_4 C32_4 C31_4 0.5(4) . . . . ?
B14_4 C27_4 C32_4 C31_4 -173.0(3) . . . . ?
C6_5 C1_5 C2_5 N3_5 -0.3(4) . . . . ?
B7_5 C1_5 C2_5 N3_5 179.9(3) . . . . ?
C1_5 C2_5 N3_5 C4_5 -1.3(4) . . . . ?
C1_5 C2_5 N3_5 Pd1 171.6(2) . . . . ?
C2_5 N3_5 C4_5 C5_5 1.2(4) . . . . ?
Pd1 N3_5 C4_5 C5_5 -171.9(2) . . . . ?
N3_5 C4_5 C5_5 C6_5 0.6(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 -2.3(5) . . . . ?
C2_5 C1_5 C6_5 C5_5 2.1(4) . . . . ?
B7_5 C1_5 C6_5 C5_5 -178.1(3) . . . . ?
C2_5 C1_5 B7_5 O15_5 -153.8(3) . . . . ?
C6_5 C1_5 B7_5 O15_5 26.4(4) . . . . ?
C2_5 C1_5 B7_5 O21_5 85.9(3) . . . . ?
C6_5 C1_5 B7_5 O21_5 -93.9(3) . . . . ?
C2_5 C1_5 B7_5 O8_5 -34.1(4) . . . . ?
C6_5 C1_5 B7_5 O8_5 146.2(3) . . . . ?
O15_5 B7_5 O8_5 N9_5 -53.9(3) . . . . ?
O21_5 B7_5 O8_5 N9_5 70.1(3) . . . . ?
C1_5 B7_5 O8_5 N9_5 -170.6(2) . . . . ?
B7_5 O8_5 N9_5 C10_5 156.5(3) . . . . ?
B7_5 O8_5 N9_5 Fe5_5 -14.0(3) . . . . ?
O8_5 N9_5 C10_5 C11_5 -174.2(3) . . . . ?
Fe5_5 N9_5 C10_5 C11_5 -3.3(4) . . . . ?
O8_5 N9_5 C10_5 C10A_5 6.6(5) . . . . ?
Fe5_5 N9_5 C10_5 C10A_5 177.5(3) . . . . ?
N9_5 C10_5 C11_5 N12_5 6.7(4) . . . . ?
C10A_5 C10_5 C11_5 N12_5 -174.0(4) . . . . ?
N9_5 C10_5 C11_5 C11A_5 -174.4(4) . . . . ?
C10A_5 C10_5 C11_5 C11A_5 4.9(6) . . . . ?
C10_5 C11_5 N12_5 O13_5 -175.3(3) . . . . ?
C11A_5 C11_5 N12_5 O13_5 5.8(5) . . . . ?
C10_5 C11_5 N12_5 Fe5_5 -7.6(4) . . . . ?
C11A_5 C11_5 N12_5 Fe5_5 173.6(3) . . . . ?
C11_5 N12_5 O13_5 B14_5 150.9(3) . . . . ?
Fe5_5 N12_5 O13_5 B14_5 -16.5(3) . . . . ?
N12_5 O13_5 B14_5 O20_5 70.4(3) . . . . ?
N12_5 O13_5 B14_5 O26_5 -52.9(3) . . . . ?
N12_5 O13_5 B14_5 C27_5 -173.3(2) . . . . ?
O21_5 B7_5 O15_5 N16_5 -52.5(3) . . . . ?
O8_5 B7_5 O15_5 N16_5 70.6(3) . . . . ?
C1_5 B7_5 O15_5 N16_5 -171.0(2) . . . . ?
B7_5 O15_5 N16_5 C17_5 154.9(3) . . . . ?
B7_5 O15_5 N16_5 Fe5_5 -15.3(3) . . . . ?
O15_5 N16_5 C17_5 C18_5 -176.5(3) . . . . ?
Fe5_5 N16_5 C17_5 C18_5 -6.0(4) . . . . ?
O15_5 N16_5 C17_5 C17A_5 3.3(5) . . . . ?
Fe5_5 N16_5 C17_5 C17A_5 173.8(3) . . . . ?
N16_5 C17_5 C18_5 N19_5 9.4(4) . . . . ?
C17A_5 C17_5 C18_5 N19_5 -170.3(3) . . . . ?
N16_5 C17_5 C18_5 C18A_5 -170.2(4) . . . . ?
C17A_5 C17_5 C18_5 C18A_5 10.0(6) . . . . ?
C17_5 C18_5 N19_5 O20_5 -176.8(3) . . . . ?
C18A_5 C18_5 N19_5 O20_5 2.9(5) . . . . ?
C17_5 C18_5 N19_5 Fe5_5 -9.3(4) . . . . ?
C18A_5 C18_5 N19_5 Fe5_5 170.3(3) . . . . ?
C18_5 N19_5 O20_5 B14_5 150.1(3) . . . . ?
Fe5_5 N19_5 O20_5 B14_5 -16.8(3) . . . . ?
O26_5 B14_5 O20_5 N19_5 71.6(3) . . . . ?
O13_5 B14_5 O20_5 N19_5 -51.7(3) . . . . ?
C27_5 B14_5 O20_5 N19_5 -168.0(2) . . . . ?
O15_5 B7_5 O21_5 N22_5 69.6(3) . . . . ?
O8_5 B7_5 O21_5 N22_5 -54.2(3) . . . . ?
C1_5 B7_5 O21_5 N22_5 -173.5(2) . . . . ?
B7_5 O21_5 N22_5 C23_5 151.6(3) . . . . ?
B7_5 O21_5 N22_5 Fe5_5 -15.1(3) . . . . ?
O21_5 N22_5 C23_5 C24_5 -175.1(3) . . . . ?
Fe5_5 N22_5 C23_5 C24_5 -8.0(4) . . . . ?
O21_5 N22_5 C23_5 C23A_5 3.6(5) . . . . ?
Fe5_5 N22_5 C23_5 C23A_5 170.8(3) . . . . ?
N22_5 C23_5 C24_5 N25_5 7.5(4) . . . . ?
C23A_5 C23_5 C24_5 N25_5 -171.3(4) . . . . ?
N22_5 C23_5 C24_5 C24A_5 -172.3(4) . . . . ?
C23A_5 C23_5 C24_5 C24A_5 8.9(6) . . . . ?
C23_5 C24_5 N25_5 O26_5 -174.8(3) . . . . ?
C24A_5 C24_5 N25_5 O26_5 5.0(5) . . . . ?
C23_5 C24_5 N25_5 Fe5_5 -4.1(4) . . . . ?
C24A_5 C24_5 N25_5 Fe5_5 175.7(3) . . . . ?
C24_5 N25_5 O26_5 B14_5 156.3(3) . . . . ?
Fe5_5 N25_5 O26_5 B14_5 -13.9(3) . . . . ?
O20_5 B14_5 O26_5 N25_5 -54.2(3) . . . . ?
O13_5 B14_5 O26_5 N25_5 69.6(3) . . . . ?
C27_5 B14_5 O26_5 N25_5 -172.4(2) . . . . ?
O20_5 B14_5 C27_5 C28_5 -158.8(3) . . . . ?
O26_5 B14_5 C27_5 C28_5 -38.4(4) . . . . ?
O13_5 B14_5 C27_5 C28_5 81.9(4) . . . . ?
O20_5 B14_5 C27_5 C32_5 25.2(4) . . . . ?
O26_5 B14_5 C27_5 C32_5 145.6(3) . . . . ?
O13_5 B14_5 C27_5 C32_5 -94.0(4) . . . . ?
C32_5 C27_5 C28_5 N29_5 0.7(5) . . . . ?
B14_5 C27_5 C28_5 N29_5 -175.5(3) . . . . ?
C27_5 C28_5 N29_5 C30_5 -1.5(5) . . . . ?
C27_5 C28_5 N29_5 Pd2 171.8(2) . . . . ?
C28_5 N29_5 C30_5 C31_5 1.0(5) . . . . ?
Pd2 N29_5 C30_5 C31_5 -172.6(3) . . . . ?
N29_5 C30_5 C31_5 C32_5 0.2(5) . . . . ?
C30_5 C31_5 C32_5 C27_5 -1.0(6) . . . . ?
C28_5 C27_5 C32_5 C31_5 0.6(5) . . . . ?
B14_5 C27_5 C32_5 C31_5 176.8(3) . . . . ?
C6_6 C1_6 C2_6 N3_6 0.1(5) . . . . ?
B7_6 C1_6 C2_6 N3_6 -176.7(3) . . . . ?
C1_6 C2_6 N3_6 C4_6 0.1(5) . . . . ?
C1_6 C2_6 N3_6 Pd2 -178.8(2) . . . . ?
C2_6 N3_6 C4_6 C5_6 -0.2(4) . . . . ?
Pd2 N3_6 C4_6 C5_6 178.8(2) . . . . ?
N3_6 C4_6 C5_6 C6_6 0.0(5) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.3(5) . . . . ?
C2_6 C1_6 C6_6 C5_6 -0.3(5) . . . . ?
B7_6 C1_6 C6_6 C5_6 176.5(3) . . . . ?
C2_6 C1_6 B7_6 O15_6b -90.8(6) . . . . ?
C6_6 C1_6 B7_6 O15_6b 92.6(6) . . . . ?
C2_6 C1_6 B7_6 O8_6b 32.2(6) . . . . ?
C6_6 C1_6 B7_6 O8_6b -144.4(5) . . . . ?
C2_6 C1_6 B7_6 O21_6a 115.2(4) . . . . ?
C6_6 C1_6 B7_6 O21_6a -61.4(4) . . . . ?
C2_6 C1_6 B7_6 O8_6a -5.1(5) . . . . ?
C6_6 C1_6 B7_6 O8_6a 178.3(3) . . . . ?
C2_6 C1_6 B7_6 O15_6a -125.4(4) . . . . ?
C6_6 C1_6 B7_6 O15_6a 58.0(4) . . . . ?
C2_6 C1_6 B7_6 O21_6b 149.6(5) . . . . ?
C6_6 C1_6 B7_6 O21_6b -27.0(6) . . . . ?
O20_6b B14_6 C27_6 C28_6 27.3(7) . . . . ?
O26_6b B14_6 C27_6 C28_6 152.6(6) . . . . ?
O13_6a B14_6 C27_6 C28_6 -123.6(4) . . . . ?
O20_6a B14_6 C27_6 C28_6 -2.6(6) . . . . ?
O26_6a B14_6 C27_6 C28_6 117.0(4) . . . . ?
O13_6b B14_6 C27_6 C28_6 -90.6(6) . . . . ?
O20_6b B14_6 C27_6 C32_6 -152.7(6) . . . . ?
O26_6b B14_6 C27_6 C32_6 -27.4(7) . . . . ?
O13_6a B14_6 C27_6 C32_6 56.4(6) . . . . ?
O20_6a B14_6 C27_6 C32_6 177.4(5) . . . . ?
O26_6a B14_6 C27_6 C32_6 -63.0(5) . . . . ?
O13_6b B14_6 C27_6 C32_6 89.4(6) . . . . ?
C32_6 C27_6 C28_6 N29_6 0.9(6) . . . . ?
B14_6 C27_6 C28_6 N29_6 -179.1(4) . . . . ?
C27_6 C28_6 N29_6 C30_6 -0.1(5) . . . . ?
C27_6 C28_6 N29_6 Pd1 173.4(3) . . . 2_776 ?
C28_6 N29_6 C30_6 C31_6 -0.8(6) . . . . ?
Pd1 N29_6 C30_6 C31_6 -174.4(4) 2_776 . . . ?
N29_6 C30_6 C31_6 C32_6 0.9(7) . . . . ?
C30_6 C31_6 C32_6 C27_6 -0.1(8) . . . . ?
C28_6 C27_6 C32_6 C31_6 -0.8(7) . . . . ?
B14_6 C27_6 C32_6 C31_6 179.2(5) . . . . ?
O21_6a B7_6 O8_6a N9_6a 54.0(5) . . . . ?
O15_6a B7_6 O8_6a N9_6a -70.6(5) . . . . ?
C1_6 B7_6 O8_6a N9_6a 170.4(4) . . . . ?
B7_6 O8_6a N9_6a C10_6a -152.3(5) . . . . ?
B7_6 O8_6a N9_6a Fe6_6 13.8(6) . . . . ?
N12_6a Fe6_6 N9_6a C10_6a -3.0(5) . . . . ?
N25_6a Fe6_6 N9_6a C10_6a 58.1(8) . . . . ?
N19_6a Fe6_6 N9_6a C10_6a -84.2(6) . . . . ?
N22_6a Fe6_6 N9_6a C10_6a 115.8(6) . . . . ?
N16_6a Fe6_6 N9_6a C10_6a -159.0(6) . . . . ?
N12_6a Fe6_6 N9_6a O8_6a -168.5(5) . . . . ?
N25_6a Fe6_6 N9_6a O8_6a -107.5(6) . . . . ?
N19_6a Fe6_6 N9_6a O8_6a 110.3(5) . . . . ?
N22_6a Fe6_6 N9_6a O8_6a -49.8(5) . . . . ?
N16_6a Fe6_6 N9_6a O8_6a 35.4(5) . . . . ?
O8_6a N9_6a C10_6a C11_6a 171.5(6) . . . . ?
Fe6_6 N9_6a C10_6a C11_6a 4.9(8) . . . . ?
O8_6a N9_6a C10_6a C10A_6a -5.8(10) . . . . ?
Fe6_6 N9_6a C10_6a C10A_6a -172.4(6) . . . . ?
N9_6a C10_6a C11_6a N12_6a -4.5(9) . . . . ?
C10A_6a C10_6a C11_6a N12_6a 172.8(7) . . . . ?
N9_6a C10_6a C11_6a C11A_6a 171.6(7) . . . . ?
C10A_6a C10_6a C11_6a C11A_6a -11.1(12) . . . . ?
C10_6a C11_6a N12_6a O13_6a 171.9(6) . . . . ?
C11A_6a C11_6a N12_6a O13_6a -4.3(9) . . . . ?
C10_6a C11_6a N12_6a Fe6_6 2.5(8) . . . . ?
C11A_6a C11_6a N12_6a Fe6_6 -173.7(6) . . . . ?
N9_6a Fe6_6 N12_6a C11_6a 0.0(5) . . . . ?
N25_6a Fe6_6 N12_6a C11_6a -156.5(6) . . . . ?
N19_6a Fe6_6 N12_6a C11_6a 117.3(6) . . . . ?
N22_6a Fe6_6 N12_6a C11_6a -81.0(6) . . . . ?
N16_6a Fe6_6 N12_6a C11_6a 59.0(8) . . . . ?
N9_6a Fe6_6 N12_6a O13_6a -168.7(5) . . . . ?
N25_6a Fe6_6 N12_6a O13_6a 34.8(5) . . . . ?
N19_6a Fe6_6 N12_6a O13_6a -51.4(5) . . . . ?
N22_6a Fe6_6 N12_6a O13_6a 110.3(5) . . . . ?
N16_6a Fe6_6 N12_6a O13_6a -109.7(6) . . . . ?
C11_6a N12_6a O13_6a B14_6 -154.8(6) . . . . ?
Fe6_6 N12_6a O13_6a B14_6 14.3(7) . . . . ?
O20_6a B14_6 O13_6a N12_6a 53.7(6) . . . . ?
O26_6a B14_6 O13_6a N12_6a -68.8(5) . . . . ?
C27_6 B14_6 O13_6a N12_6a 174.2(4) . . . . ?
O21_6a B7_6 O15_6a N16_6a -70.5(5) . . . . ?
O8_6a B7_6 O15_6a N16_6a 54.8(5) . . . . ?
C1_6 B7_6 O15_6a N16_6a 172.9(4) . . . . ?
B7_6 O15_6a N16_6a C17_6a -147.8(7) . . . . ?
B7_6 O15_6a N16_6a Fe6_6 13.2(6) . . . . ?
O15_6a N16_6a C17_6a C18_6a 176.4(7) . . . . ?
Fe6_6 N16_6a C17_6a C18_6a 14.5(10) . . . . ?
O15_6a N16_6a C17_6a C17A_6a -5.0(12) . . . . ?
Fe6_6 N16_6a C17_6a C17A_6a -166.9(8) . . . . ?
N16_6a C17_6a C18_6a N19_6a -14.3(10) . . . . ?
C17A_6a C17_6a C18_6a N19_6a 167.0(9) . . . . ?
N16_6a C17_6a C18_6a C18A_6a 166.5(9) . . . . ?
C17A_6a C17_6a C18_6a C18A_6a -12.1(13) . . . . ?
C17_6a C18_6a N19_6a O20_6a 178.3(7) . . . . ?
C18A_6a C18_6a N19_6a O20_6a -2.6(12) . . . . ?
C17_6a C18_6a N19_6a Fe6_6 8.6(9) . . . . ?
C18A_6a C18_6a N19_6a Fe6_6 -172.3(8) . . . . ?
C18_6a N19_6a O20_6a B14_6 -154.7(6) . . . . ?
Fe6_6 N19_6a O20_6a B14_6 14.8(8) . . . . ?
O13_6a B14_6 O20_6a N19_6a -69.6(6) . . . . ?
O26_6a B14_6 O20_6a N19_6a 54.0(6) . . . . ?
C27_6 B14_6 O20_6a N19_6a 172.5(5) . . . . ?
O8_6a B7_6 O21_6a N22_6a -70.2(5) . . . . ?
O15_6a B7_6 O21_6a N22_6a 54.5(5) . . . . ?
C1_6 B7_6 O21_6a N22_6a 172.7(4) . . . . ?
B7_6 O21_6a N22_6a C23_6a -146.5(7) . . . . ?
B7_6 O21_6a N22_6a Fe6_6 15.8(6) . . . . ?
O21_6a N22_6a C23_6a C24_6a 176.3(6) . . . . ?
Fe6_6 N22_6a C23_6a C24_6a 13.2(10) . . . . ?
O21_6a N22_6a C23_6a C23A_6a -1.5(11) . . . . ?
Fe6_6 N22_6a C23_6a C23A_6a -164.6(8) . . . . ?
N22_6a C23_6a C24_6a N25_6a -11.6(10) . . . . ?
C23A_6a C23_6a C24_6a N25_6a 166.2(9) . . . . ?
N22_6a C23_6a C24_6a C24A_6a 168.8(8) . . . . ?
C23A_6a C23_6a C24_6a C24A_6a -13.4(12) . . . . ?
C23_6a C24_6a N25_6a O26_6a 175.4(7) . . . . ?
C24A_6a C24_6a N25_6a O26_6a -5.0(10) . . . . ?
C23_6a C24_6a N25_6a Fe6_6 5.5(8) . . . . ?
C24A_6a C24_6a N25_6a Fe6_6 -174.9(6) . . . . ?
N12_6a Fe6_6 N25_6a C24_6a 119.6(5) . . . . ?
N9_6a Fe6_6 N25_6a C24_6a 60.6(8) . . . . ?
N19_6a Fe6_6 N25_6a C24_6a -152.9(6) . . . . ?
N22_6a Fe6_6 N25_6a C24_6a 0.9(5) . . . . ?
N16_6a Fe6_6 N25_6a C24_6a -77.9(6) . . . . ?
N12_6a Fe6_6 N25_6a O26_6a -49.7(5) . . . . ?
N9_6a Fe6_6 N25_6a O26_6a -108.8(6) . . . . ?
N19_6a Fe6_6 N25_6a O26_6a 37.8(5) . . . . ?
N22_6a Fe6_6 N25_6a O26_6a -168.4(5) . . . . ?
N16_6a Fe6_6 N25_6a O26_6a 112.8(5) . . . . ?
C24_6a N25_6a O26_6a B14_6 -156.8(5) . . . . ?
Fe6_6 N25_6a O26_6a B14_6 12.9(6) . . . . ?
O13_6a B14_6 O26_6a N25_6a 53.6(5) . . . . ?
O20_6a B14_6 O26_6a N25_6a -70.0(5) . . . . ?
C27_6 B14_6 O26_6a N25_6a 169.7(4) . . . . ?
O15_6b B7_6 O8_6b N9_6b -50.7(9) . . . . ?
O21_6b B7_6 O8_6b N9_6b 70.8(9) . . . . ?
C1_6 B7_6 O8_6b N9_6b -172.0(7) . . . . ?
B7_6 O8_6b N9_6b C10_6b 155.3(9) . . . . ?
B7_6 O8_6b N9_6b Fe6_6 -16.5(12) . . . . ?
N22_6b Fe6_6 N9_6b C10_6b 154.0(10) . . . . ?
N19_6b Fe6_6 N9_6b C10_6b -55.8(15) . . . . ?
N16_6b Fe6_6 N9_6b C10_6b -119.0(10) . . . . ?
N25_6b Fe6_6 N9_6b C10_6b 79.3(11) . . . . ?
N12_6b Fe6_6 N9_6b C10_6b 2.2(10) . . . . ?
N22_6b Fe6_6 N9_6b O8_6b -34.7(10) . . . . ?
N19_6b Fe6_6 N9_6b O8_6b 115.5(11) . . . . ?
N16_6b Fe6_6 N9_6b O8_6b 52.3(10) . . . . ?
N25_6b Fe6_6 N9_6b O8_6b -109.5(10) . . . . ?
N12_6b Fe6_6 N9_6b O8_6b 173.4(11) . . . . ?
O8_6b N9_6b C10_6b C11_6b -175.4(11) . . . . ?
Fe6_6 N9_6b C10_6b C11_6b -3.4(14) . . . . ?
O8_6b N9_6b C10_6b C10A_6b 1.9(15) . . . . ?
Fe6_6 N9_6b C10_6b C10A_6b 173.9(11) . . . . ?
N9_6b C10_6b C11_6b N12_6b 2.9(14) . . . . ?
C10A_6b C10_6b C11_6b N12_6b -174.4(12) . . . . ?
N9_6b C10_6b C11_6b C11A_6b -173.5(12) . . . . ?
C10A_6b C10_6b C11_6b C11A_6b 9.2(18) . . . . ?
C10_6b C11_6b N12_6b O13_6b -172.6(11) . . . . ?
C11A_6b C11_6b N12_6b O13_6b 3.7(16) . . . . ?
C10_6b C11_6b N12_6b Fe6_6 -1.4(13) . . . . ?
C11A_6b C11_6b N12_6b Fe6_6 175.0(11) . . . . ?
C11_6b N12_6b O13_6b B14_6 159.8(9) . . . . ?
Fe6_6 N12_6b O13_6b B14_6 -11.1(12) . . . . ?
O20_6b B14_6 O13_6b N12_6b 71.5(9) . . . . ?
O26_6b B14_6 O13_6b N12_6b -57.5(9) . . . . ?
C27_6 B14_6 O13_6b N12_6b -170.6(7) . . . . ?
O8_6b B7_6 O15_6b N16_6b 67.8(10) . . . . ?
O21_6b B7_6 O15_6b N16_6b -53.8(10) . . . . ?
C1_6 B7_6 O15_6b N16_6b -173.3(8) . . . . ?
B7_6 O15_6b N16_6b C17_6b 147.4(12) . . . . ?
B7_6 O15_6b N16_6b Fe6_6 -13.2(14) . . . . ?
O15_6b N16_6b C17_6b C18_6b 179.9(12) . . . . ?
Fe6_6 N16_6b C17_6b C18_6b -18.8(15) . . . . ?
O15_6b N16_6b C17_6b C17A_6b -3.3(18) . . . . ?
Fe6_6 N16_6b C17_6b C17A_6b 158.0(14) . . . . ?
N16_6b C17_6b C18_6b N19_6b 14.3(16) . . . . ?
C17A_6b C17_6b C18_6b N19_6b -162.6(15) . . . . ?
N16_6b C17_6b C18_6b C18A_6b -166.4(16) . . . . ?
C17A_6b C17_6b C18_6b C18A_6b 17(2) . . . . ?
C17_6b C18_6b N19_6b O20_6b -179.4(13) . . . . ?
C18A_6b C18_6b N19_6b O20_6b 1.4(17) . . . . ?
C17_6b C18_6b N19_6b Fe6_6 -4.2(15) . . . . ?
C18A_6b C18_6b N19_6b Fe6_6 176.5(15) . . . . ?
C18_6b N19_6b O20_6b B14_6 167.3(11) . . . . ?
Fe6_6 N19_6b O20_6b B14_6 -7.6(14) . . . . ?
O26_6b B14_6 O20_6b N19_6b 64.9(11) . . . . ?
O13_6b B14_6 O20_6b N19_6b -60.8(10) . . . . ?
C27_6 B14_6 O20_6b N19_6b -176.5(8) . . . . ?
O15_6b B7_6 O21_6b N22_6b 69.3(9) . . . . ?
O8_6b B7_6 O21_6b N22_6b -54.7(9) . . . . ?
C1_6 B7_6 O21_6b N22_6b -170.3(7) . . . . ?
B7_6 O21_6b N22_6b C23_6b 154.4(12) . . . . ?
B7_6 O21_6b N22_6b Fe6_6 -13.8(13) . . . . ?
N9_6b Fe6_6 N22_6b C23_6b -116.4(13) . . . . ?
N19_6b Fe6_6 N22_6b C23_6b 81.6(14) . . . . ?
N16_6b Fe6_6 N22_6b C23_6b 156.1(13) . . . . ?
N25_6b Fe6_6 N22_6b C23_6b 4.0(12) . . . . ?
N12_6b Fe6_6 N22_6b C23_6b -56.7(16) . . . . ?
N9_6b Fe6_6 N22_6b O21_6b 51.4(10) . . . . ?
N19_6b Fe6_6 N22_6b O21_6b -110.6(10) . . . . ?
N16_6b Fe6_6 N22_6b O21_6b -36.1(10) . . . . ?
N25_6b Fe6_6 N22_6b O21_6b 171.8(11) . . . . ?
N12_6b Fe6_6 N22_6b O21_6b 111.1(11) . . . . ?
O21_6b N22_6b C23_6b C24_6b -178.3(12) . . . . ?
Fe6_6 N22_6b C23_6b C24_6b -9.7(18) . . . . ?
O21_6b N22_6b C23_6b C23A_6b -0.7(18) . . . . ?
Fe6_6 N22_6b C23_6b C23A_6b 167.9(17) . . . . ?
N22_6b C23_6b C24_6b N25_6b 11.7(17) . . . . ?
C23A_6b C23_6b C24_6b N25_6b -166.0(17) . . . . ?
N22_6b C23_6b C24_6b C24A_6b -166.6(15) . . . . ?
C23A_6b C23_6b C24_6b C24A_6b 16(2) . . . . ?
C23_6b C24_6b N25_6b O26_6b -178.4(12) . . . . ?
C24A_6b C24_6b N25_6b O26_6b 0.0(16) . . . . ?
C23_6b C24_6b N25_6b Fe6_6 -9.3(14) . . . . ?
C24A_6b C24_6b N25_6b Fe6_6 169.1(12) . . . . ?
C24_6b N25_6b O26_6b B14_6 154.8(10) . . . . ?
Fe6_6 N25_6b O26_6b B14_6 -13.8(13) . . . . ?
O20_6b B14_6 O26_6b N25_6b -53.5(11) . . . . ?
O13_6b B14_6 O26_6b N25_6b 71.8(10) . . . . ?
C27_6 B14_6 O26_6b N25_6b -174.4(8) . . . . ?
C6_20 C1_20 C2_20 C3_20 1.4(12) . . . . ?
C7_20 C1_20 C2_20 C3_20 -177.0(11) . . . . ?
C1_20 C2_20 C3_20 C4_20 -1.8(12) . . . . ?
C2_20 C3_20 C4_20 C5_20 -1.3(12) . . . . ?
C3_20 C4_20 C5_20 C6_20 4.6(11) . . . . ?
C2_20 C1_20 C6_20 C5_20 2.2(12) . . . . ?
C7_20 C1_20 C6_20 C5_20 -179.6(12) . . . . ?
C4_20 C5_20 C6_20 C1_20 -5.2(12) . . . . ?
C6_21c C1_21c C2_21c C3_21c -4.3(14) . . . . ?
C7_21c C1_21c C2_21c C3_21c 168.4(15) . . . . ?
C1_21c C2_21c C3_21c C4_21c 1.7(15) . . . . ?
C2_21c C3_21c C4_21c C5_21c 0.1(16) . . . . ?
C3_21c C4_21c C5_21c C6_21c 0.7(16) . . . . ?
C2_21c C1_21c C6_21c C5_21c 5.2(14) . . . . ?
C7_21c C1_21c C6_21c C5_21c -167.1(16) . . . . ?
C4_21c C5_21c C6_21c C1_21c -3.4(15) . . . . ?
C6_22d C1_22d C2_22d C3_22d 2.6(13) . . . . ?
C7_22d C1_22d C2_22d C3_22d -179.4(11) . . . . ?
C1_22d C2_22d C3_22d C4_22d -1.9(14) . . . . ?
C2_22d C3_22d C4_22d C5_22d -0.9(15) . . . . ?
C3_22d C4_22d C5_22d C6_22d 3.0(16) . . . . ?
C4_22d C5_22d C6_22d C1_22d -2.3(16) . . . . ?
C2_22d C1_22d C6_22d C5_22d -0.5(13) . . . . ?
C7_22d C1_22d C6_22d C5_22d -178.5(12) . . . . ?
C6_28 C1_28 C2_28 C3_28 -0.8(10) . . . . ?
C7_28 C1_28 C2_28 C3_28 179.1(7) . . . . ?
C1_28 C2_28 C3_28 C4_28 1.5(11) . . . . ?
C2_28 C3_28 C4_28 C5_28 -1.3(11) . . . . ?
C3_28 C4_28 C5_28 C6_28 0.5(10) . . . . ?
C2_28 C1_28 C6_28 C5_28 0.0(10) . . . . ?
C7_28 C1_28 C6_28 C5_28 -179.9(7) . . . . ?
C4_28 C5_28 C6_28 C1_28 0.2(10) . . . . ?
C6_23 C1_23 C2_23 C3_23 1.0(7) . . . . ?
C7_23 C1_23 C2_23 C3_23 -178.9(5) . . . . ?
C1_23 C2_23 C3_23 C4_23 -0.7(8) . . . . ?
C2_23 C3_23 C4_23 C5_23 0.5(8) . . . . ?
C3_23 C4_23 C5_23 C6_23 -0.6(8) . . . . ?
C4_23 C5_23 C6_23 C1_23 1.0(8) . . . . ?
C2_23 C1_23 C6_23 C5_23 -1.1(7) . . . . ?
C7_23 C1_23 C6_23 C5_23 178.8(5) . . . . ?
C6_24 C1_24 C2_24 C3_24 1.4(7) . . . . ?
C7_24 C1_24 C2_24 C3_24 -178.7(5) . . . . ?
C1_24 C2_24 C3_24 C4_24 -0.5(8) . . . . ?
C2_24 C3_24 C4_24 C5_24 -1.0(8) . . . . ?
C3_24 C4_24 C5_24 C6_24 1.6(8) . . . . ?
C2_24 C1_24 C6_24 C5_24 -0.8(7) . . . . ?
C7_24 C1_24 C6_24 C5_24 179.3(5) . . . . ?
C4_24 C5_24 C6_24 C1_24 -0.7(8) . . . . ?
C6_25e C1_25e C2_25e C3_25e 0.4(8) . . . . ?
C7_25e C1_25e C2_25e C3_25e 178.4(5) . . . . ?
C1_25e C2_25e C3_25e C4_25e 0.1(9) . . . . ?
C2_25e C3_25e C4_25e C5_25e -0.2(9) . . . . ?
C3_25e C4_25e C5_25e C6_25e -0.1(9) . . . . ?
C4_25e C5_25e C6_25e C1_25e 0.7(8) . . . . ?
C2_25e C1_25e C6_25e C5_25e -0.8(7) . . . . ?
C7_25e C1_25e C6_25e C5_25e -178.7(5) . . . . ?
C6_26a C1_26a C2_26a C3_26a -3.7(12) . . . . ?
C7_26a C1_26a C2_26a C3_26a 176.8(10) . . . . ?
C1_26a C2_26a C3_26a C4_26a 5.3(13) . . . . ?
C2_26a C3_26a C4_26a C5_26a -3.0(13) . . . . ?
C3_26a C4_26a C5_26a C6_26a -0.6(12) . . . . ?
C2_26a C1_26a C6_26a C5_26a 0.2(12) . . . . ?
C7_26a C1_26a C6_26a C5_26a 179.7(11) . . . . ?
C4_26a C5_26a C6_26a C1_26a 2.0(13) . . . . ?
C6_27b C1_27b C2_27b C3_27b 8.8(14) . . . . ?
C7_27b C1_27b C2_27b C3_27b -170.5(12) . . . . ?
C1_27b C2_27b C3_27b C4_27b -2.6(17) . . . . ?
C2_27b C3_27b C4_27b C5_27b -5.5(16) . . . . ?
C3_27b C4_27b C5_27b C6_27b 7.4(16) . . . . ?
C2_27b C1_27b C6_27b C5_27b -6.9(13) . . . . ?
C7_27b C1_27b C6_27b C5_27b 172.4(10) . . . . ?
C4_27b C5_27b C6_27b C1_27b -1.0(16) . . . . ?
O4_33 N1_33 O2_33 O3_33 150(2) . . . . ?
O4_33 N1_33 O3_33 O2_33 -149.5(17) . . . . ?
C6_25f C1_25f C2_25f C3_25f -2.4(17) . . . . ?
C7_25f C1_25f C2_25f C3_25f 174(2) . . . . ?
C1_25f C2_25f C3_25f C4_25f 2.0(18) . . . . ?
C2_25f C3_25f C4_25f C5_25f 0.0(17) . . . . ?
C3_25f C4_25f C5_25f C6_25f -1.6(18) . . . . ?
C4_25f C5_25f C6_25f C1_25f 1.1(19) . . . . ?
C2_25f C1_25f C6_25f C5_25f 0.8(17) . . . . ?
C7_25f C1_25f C6_25f C5_25f -176(2) . . . . ?

_refine_diff_density_max         2.523
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.107

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'by layering a solution of complex 5 in MeCN onto toluene'
_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1024738'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cage5_BPh4

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C264 H312 B24 Fe12 N96 O72 Pd6), 15(C24 H20 B), 4.5(B F4), 8.5(C2 H3 N), (C2 H4 N), 23(O)'
_chemical_formula_sum            
'C907 H953.50 B67.50 F18 Fe24 N201.50 O167 Pd12'
_chemical_formula_weight         21038.03

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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   37.76(2)
_cell_length_b                   37.914(15)
_cell_length_c                   49.64(3)
_cell_angle_alpha                109.87(3)
_cell_angle_beta                 111.57(4)
_cell_angle_gamma                90.72(4)
_cell_volume                     61382(56)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             21635
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_T_max  0.6993
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            222504
_diffrn_reflns_av_unetI/netI     0.2789
_diffrn_reflns_av_R_equivalents  0.1885
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.075
_diffrn_reflns_theta_max         17.200
_diffrn_reflns_theta_full        17.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             72139
_reflns_number_gt                32996
_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.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12.00 0.00 0.00 0.0000
-8.00 -7.00 12.00 0.1230
12.00 -4.00 -1.00 0.0980
4.00 3.00 -6.00 0.0630
1.00 -7.00 9.00 0.1540
-8.00 -1.00 5.00 0.1370
-1.00 4.00 6.00 0.1720
1.00 -4.00 -9.00 0.0420
1.00 7.00 18.00 0.0180


_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_refine_special_details          '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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         72139
_refine_ls_number_parameters     5610
_refine_ls_number_restraints     42737
_refine_ls_R_factor_all          0.2907
_refine_ls_R_factor_gt           0.1670
_refine_ls_wR_factor_ref         0.4645
_refine_ls_wR_factor_gt          0.3795
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_restrained_S_all      1.824
_refine_ls_shift/su_max          0.000
_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
Pd1_101 Pd 0.41635(11) -0.07130(9) 0.27020(8) 0.0354(11) Uiso 1 1 d . . . . .
Pd2_101 Pd 0.16637(10) -0.41428(9) 0.25834(8) 0.0298(11) Uiso 1 1 d . . . . .
Pd3_101 Pd -0.17061(10) -0.16644(9) 0.26144(8) 0.0221(10) Uiso 1 1 d . . . . .
Pd4_101 Pd 0.08163(10) 0.17736(9) 0.26965(8) 0.0252(10) Uiso 1 1 d . . . . .
Pd5_101 Pd 0.25182(12) -0.00976(10) 0.52299(9) 0.0480(13) Uiso 1 1 d . . . . .
Pd6_101 Pd -0.01054(10) -0.23460(9) -0.00006(8) 0.0224(10) Uiso 1 1 d . . . . .
Fe1_102 Fe 0.33673(18) -0.27524(16) 0.26654(14) 0.0300(19) Uiso 1 1 d . . . . .
Fe2_102 Fe -0.03559(18) -0.33229(16) 0.25809(14) 0.0242(18) Uiso 1 1 d . . . .
.
Fe3_102 Fe -0.08458(18) 0.03605(16) 0.26772(14) 0.0269(19) Uiso 1 1 d . . . . .
Fe4_102 Fe 0.27893(19) 0.09463(16) 0.26976(15) 0.032(2) Uiso 1 1 d . . . . .
Fe5_102 Fe 0.4048(2) -0.05921(18) 0.43530(16) 0.043(2) Uiso 1 1 d . . . . .
Fe6_102 Fe 0.0142(2) -0.03349(18) 0.42775(16) 0.045(2) Uiso 1 1 d . . . . .
Fe7_102 Fe -0.14970(18) -0.21588(16) 0.09323(14) 0.0265(19) Uiso 1 1 d . . . .
.
Fe8_102 Fe 0.22027(19) -0.16103(16) 0.10796(15) 0.032(2) Uiso 1 1 d . . . . .
Fe9_102 Fe 0.1814(2) -0.24322(18) 0.42267(16) 0.046(2) Uiso 1 1 d . . . . .
Fe10_102 Fe 0.2206(2) 0.1428(2) 0.43117(19) 0.070(3) Uiso 1 1 d . . . . .
Fe11_102 Fe 0.01389(18) -0.00755(15) 0.10600(14) 0.0224(18) Uiso 1 1 d . . . .
.
Fe12_102 Fe 0.0674(2) -0.37502(18) 0.09604(16) 0.048(2) Uiso 1 1 d . . . . .
C1_1 C 0.2821(6) -0.3595(5) 0.2936(5) 0.040(5) Uiso 1 1 d D U . . .
C2_1 C 0.2428(6) -0.3730(6) 0.2787(5) 0.035(6) Uiso 1 1 d D U . . .
H2_1 H 0.2282 -0.3624 0.2640 0.041 Uiso 1 1 calc R U . . .
N3_1 N 0.2233(6) -0.3991(6) 0.2825(6) 0.032(5) Uiso 1 1 d D U . . .
C4_1 C 0.2432(8) -0.4136(7) 0.3035(6) 0.038(6) Uiso 1 1 d D U . . .
H4_1 H 0.2300 -0.4323 0.3068 0.046 Uiso 1 1 calc R U . . .
C5_1 C 0.2824(8) -0.4023(7) 0.3207(6) 0.039(6) Uiso 1 1 d D U . . .
H5_1 H 0.2961 -0.4128 0.3357 0.047 Uiso 1 1 calc R U . . .
C6_1 C 0.3014(6) -0.3754(7) 0.3155(6) 0.041(6) Uiso 1 1 d D U . . .
H6_1 H 0.3283 -0.3675 0.3272 0.049 Uiso 1 1 calc R U . . .
B7_1 B 0.3029(7) -0.3297(6) 0.2857(6) 0.044(5) Uiso 1 1 d D U . . .
O8_1 O 0.2817(6) -0.3409(6) 0.2514(5) 0.044(5) Uiso 1 1 d D U . . .
N9_1 N 0.2909(6) -0.3138(6) 0.2422(5) 0.046(6) Uiso 1 1 d D U . . .
C10_1 C 0.2670(6) -0.3109(6) 0.2170(5) 0.052(6) Uiso 1 1 d D U . . .
C11_1 C 0.2802(6) -0.2785(6) 0.2108(5) 0.049(6) Uiso 1 1 d D U . . .
N12_1 N 0.3123(6) -0.2588(6) 0.2325(5) 0.048(6) Uiso 1 1 d D U . . .
O13_1 O 0.3286(6) -0.2296(6) 0.2294(5) 0.049(5) Uiso 1 1 d D U . . .
B14_1 B 0.3705(8) -0.2219(6) 0.2471(6) 0.051(5) Uiso 1 1 d D U . . .
O15_1 O 0.2982(7) -0.2922(5) 0.3030(5) 0.045(5) Uiso 1 1 d D U . . .
N16_1 N 0.3182(7) -0.2651(5) 0.2997(5) 0.045(6) Uiso 1 1 d D U . . .
C17_1 C 0.3303(6) -0.2318(5) 0.3216(5) 0.048(6) Uiso 1 1 d D U . . .
C18_1 C 0.3532(6) -0.2057(6) 0.3152(5) 0.054(6) Uiso 1 1 d D U . . .
N19_1 N 0.3593(7) -0.2230(6) 0.2904(5) 0.056(6) Uiso 1 1 d D U . . .
O20_1 O 0.3779(7) -0.2036(6) 0.2801(5) 0.052(5) Uiso 1 1 d D U . . .
O21_1 O 0.3440(6) -0.3340(6) 0.2932(5) 0.048(5) Uiso 1 1 d D U . . .
N22_1 N 0.3591(6) -0.3150(6) 0.2804(6) 0.050(6) Uiso 1 1 d D U . . .
C23_1 C 0.3904(6) -0.3241(6) 0.2769(5) 0.054(6) Uiso 1 1 d D U . . .
C24_1 C 0.4029(6) -0.3022(6) 0.2613(5) 0.057(6) Uiso 1 1 d D U . . .
N25_1 N 0.3798(6) -0.2794(6) 0.2532(6) 0.056(6) Uiso 1 1 d D U . . .
O26_1 O 0.3887(7) -0.2554(6) 0.2411(6) 0.053(5) Uiso 1 1 d D U . . .
C27_1 C 0.3872(6) -0.1936(5) 0.2356(5) 0.047(5) Uiso 1 1 d D U . . .
C28_1 C 0.3968(8) -0.1546(5) 0.2517(5) 0.041(6) Uiso 1 1 d D U . . .
H28_1 H 0.3925 -0.1449 0.2704 0.049 Uiso 1 1 calc R U . . .
N29_1 N 0.4113(7) -0.1291(5) 0.2440(6) 0.039(6) Uiso 1 1 d D U . . .
C30_1 C 0.4178(8) -0.1418(7) 0.2179(7) 0.041(6) Uiso 1 1 d D U . . .
H30_1 H 0.4281 -0.1241 0.2119 0.049 Uiso 1 1 calc R U . . .
C31_1 C 0.4099(8) -0.1799(7) 0.1994(6) 0.048(6) Uiso 1 1 d D U . . .
H31_1 H 0.4149 -0.1886 0.1810 0.058 Uiso 1 1 calc R U . . .
C32_1 C 0.3946(8) -0.2051(6) 0.2085(5) 0.050(6) Uiso 1 1 d D U . . .
H32_1 H 0.3889 -0.2313 0.1958 0.060 Uiso 1 1 calc R U . . .
C10A_1 C 0.2289(7) -0.3359(9) 0.1958(7) 0.054(7) Uiso 1 1 d D U . . .
H10A_1 H 0.2113 -0.3217 0.1851 0.080 Uiso 1 1 calc R U . . .
H10B_1 H 0.2180 -0.3444 0.2080 0.080 Uiso 1 1 calc R U . . .
H10C_1 H 0.2327 -0.3581 0.1803 0.080 Uiso 1 1 calc R U . . .
C11A_1 C 0.2574(10) -0.2702(10) 0.1823(6) 0.060(8) Uiso 1 1 d D U . . .
H11A_1 H 0.2648 -0.2846 0.1652 0.090 Uiso 1 1 calc R U . . .
H11B_1 H 0.2628 -0.2430 0.1868 0.090 Uiso 1 1 calc R U . . .
H11C_1 H 0.2298 -0.2777 0.1762 0.090 Uiso 1 1 calc R U . . .
C17A_1 C 0.3226(11) -0.2206(9) 0.3509(6) 0.048(7) Uiso 1 1 d D U . . .
H17A_1 H 0.3189 -0.1940 0.3572 0.072 Uiso 1 1 calc R U . . .
H17B_1 H 0.3446 -0.2240 0.3675 0.072 Uiso 1 1 calc R U . . .
H17C_1 H 0.2993 -0.2367 0.3469 0.072 Uiso 1 1 calc R U . . .
C18A_1 C 0.3669(12) -0.1642(6) 0.3346(8) 0.068(8) Uiso 1 1 d D U . . .
H18A_1 H 0.3523 -0.1492 0.3230 0.102 Uiso 1 1 calc R U . . .
H18B_1 H 0.3943 -0.1582 0.3395 0.102 Uiso 1 1 calc R U . . .
H18C_1 H 0.3629 -0.1582 0.3540 0.102 Uiso 1 1 calc R U . . .
C23A_1 C 0.4114(9) -0.3533(9) 0.2878(9) 0.052(7) Uiso 1 1 d D U . . .
H23A_1 H 0.3941 -0.3693 0.2911 0.077 Uiso 1 1 calc R U . . .
H23B_1 H 0.4338 -0.3405 0.3074 0.077 Uiso 1 1 calc R U . . .
H23C_1 H 0.4201 -0.3692 0.2719 0.077 Uiso 1 1 calc R U . . .
C24A_1 C 0.4399(8) -0.3057(10) 0.2567(9) 0.060(8) Uiso 1 1 d D U . . .
H24A_1 H 0.4343 -0.3158 0.2343 0.090 Uiso 1 1 calc R U . . .
H24B_1 H 0.4536 -0.3230 0.2662 0.090 Uiso 1 1 calc R U . . .
H24C_1 H 0.4560 -0.2807 0.2665 0.090 Uiso 1 1 calc R U . . .
C1_2 C 0.0445(5) -0.4118(6) 0.2274(5) 0.039(7) Uiso 1 1 d D U . . .
C2_2 C 0.0845(6) -0.4036(6) 0.2414(6) 0.033(8) Uiso 1 1 d D U . . .
H2_2 H 0.0954 -0.3787 0.2564 0.040 Uiso 1 1 calc R U . . .
N3_2 N 0.1092(5) -0.4271(7) 0.2359(6) 0.036(8) Uiso 1 1 d D U . . .
C4_2 C 0.0946(8) -0.4618(7) 0.2147(7) 0.052(9) Uiso 1 1 d D U . . .
H4_2 H 0.1117 -0.4790 0.2105 0.062 Uiso 1 1 calc R U . . .
C5_2 C 0.0553(8) -0.4740(6) 0.1985(6) 0.061(9) Uiso 1 1 d D U . . .
H5_2 H 0.0454 -0.4990 0.1833 0.073 Uiso 1 1 calc R U . . .
C6_2 C 0.0309(6) -0.4486(6) 0.2051(6) 0.052(8) Uiso 1 1 d D U . . .
H6_2 H 0.0039 -0.4565 0.1941 0.062 Uiso 1 1 calc R U . . .
B7_2 B 0.0163(6) -0.3835(6) 0.2367(6) 0.031(6) Uiso 1 1 d D U . . .
O8_2 O -0.0167(6) -0.4076(5) 0.2339(5) 0.035(6) Uiso 1 1 d D U . . .
N9_2 N -0.0390(6) -0.3870(6) 0.2466(5) 0.032(7) Uiso 1 1 d D U . . .
C10_2 C -0.0607(6) -0.4031(5) 0.2555(5) 0.022(7) Uiso 1 1 d D U . . .
C11_2 C -0.0817(6) -0.3766(5) 0.2713(5) 0.023(7) Uiso 1 1 d D U . . .
N12_2 N -0.0735(6) -0.3421(5) 0.2741(5) 0.021(7) Uiso 1 1 d D U . . .
O13_2 O -0.0915(6) -0.3143(5) 0.2863(5) 0.026(6) Uiso 1 1 d D U . . .
B14_2 B -0.0873(7) -0.2806(6) 0.2794(6) 0.027(6) Uiso 1 1 d D U . . .
O15_2 O 0.0375(6) -0.3599(5) 0.2697(4) 0.025(6) Uiso 1 1 d D U . . .
N16_2 N 0.0187(6) -0.3317(5) 0.2798(5) 0.029(7) Uiso 1 1 d D U . . .
C17_2 C 0.0372(6) -0.3012(5) 0.3034(5) 0.027(7) Uiso 1 1 d D U . . .
C18_2 C 0.0127(5) -0.2726(5) 0.3115(5) 0.029(7) Uiso 1 1 d D U . . .
N19_2 N -0.0219(5) -0.2824(6) 0.2905(5) 0.031(7) Uiso 1 1 d D U . . .
O20_2 O -0.0484(5) -0.2605(5) 0.2954(5) 0.034(6) Uiso 1 1 d D U . . .
O21_2 O 0.0044(6) -0.3616(6) 0.2167(5) 0.034(6) Uiso 1 1 d D U . . .
N22_2 N -0.0232(6) -0.3415(6) 0.2214(5) 0.036(7) Uiso 1 1 d D U . . .
C23_2 C -0.0463(6) -0.3319(6) 0.1994(5) 0.034(8) Uiso 1 1 d D U . . .
C24_2 C -0.0760(6) -0.3114(6) 0.2085(4) 0.028(7) Uiso 1 1 d D U . . .
N25_2 N -0.0756(6) -0.3104(6) 0.2348(4) 0.026(7) Uiso 1 1 d D U . . .
O26_2 O -0.0996(6) -0.2914(6) 0.2458(4) 0.030(6) Uiso 1 1 d D U . . .
C27_2 C -0.1156(6) -0.2534(5) 0.2899(5) 0.024(7) Uiso 1 1 d D U . . .
C28_2 C -0.1297(7) -0.2265(6) 0.2772(5) 0.022(7) Uiso 1 1 d D U . . .
H28_2 H -0.1215 -0.2248 0.2617 0.027 Uiso 1 1 calc R U . . .
N29_2 N -0.1535(6) -0.2028(5) 0.2842(5) 0.017(7) Uiso 1 1 d D U . . .
C30_2 C -0.1650(7) -0.2047(7) 0.3062(6) 0.024(8) Uiso 1 1 d D U . . .
H30_2 H -0.1818 -0.1880 0.3119 0.029 Uiso 1 1 calc R U . . .
C31_2 C -0.1534(7) -0.2300(7) 0.3212(6) 0.028(8) Uiso 1 1 d D U . . .
H31_2 H -0.1619 -0.2309 0.3368 0.034 Uiso 1 1 calc R U . . .
C32_2 C -0.1289(7) -0.2541(6) 0.3126(5) 0.024(8) Uiso 1 1 d D U . . .
H32_2 H -0.1208 -0.2717 0.3224 0.029 Uiso 1 1 calc R U . . .
C10A_2 C -0.0635(10) -0.4443(6) 0.2515(8) 0.024(11) Uiso 1 1 d D U . . .
H10A_2 H -0.0875 -0.4524 0.2526 0.037 Uiso 1 1 calc R U . . .
H10B_2 H -0.0415 -0.4478 0.2682 0.037 Uiso 1 1 calc R U . . .
H10C_2 H -0.0633 -0.4596 0.2312 0.037 Uiso 1 1 calc R U . . .
C11A_2 C -0.1101(9) -0.3901(8) 0.2817(8) 0.033(11) Uiso 1 1 d D U . . .
H11A_2 H -0.1364 -0.3914 0.2671 0.049 Uiso 1 1 calc R U . . .
H11B_2 H -0.1062 -0.3723 0.3026 0.049 Uiso 1 1 calc R U . . .
H11C_2 H -0.1061 -0.4153 0.2823 0.049 Uiso 1 1 calc R U . . .
C17A_2 C 0.0799(6) -0.2945(9) 0.3213(7) 0.040(12) Uiso 1 1 d D U . . .
H17A_2 H 0.0873 -0.3151 0.3290 0.059 Uiso 1 1 calc R U . . .
H17B_2 H 0.0875 -0.2702 0.3390 0.059 Uiso 1 1 calc R U . . .
H17C_2 H 0.0929 -0.2939 0.3076 0.059 Uiso 1 1 calc R U . . .
C18A_2 C 0.0259(9) -0.2377(7) 0.3408(6) 0.040(11) Uiso 1 1 d D U . . .
H18A_2 H 0.0242 -0.2151 0.3353 0.061 Uiso 1 1 calc R U . . .
H18B_2 H 0.0526 -0.2375 0.3540 0.061 Uiso 1 1 calc R U . . .
H18C_2 H 0.0094 -0.2377 0.3521 0.061 Uiso 1 1 calc R U . . .
C23A_2 C -0.0440(10) -0.3405(10) 0.1684(6) 0.052(12) Uiso 1 1 d D U . . .
H23A_2 H -0.0519 -0.3678 0.1562 0.078 Uiso 1 1 calc R U . . .
H23B_2 H -0.0175 -0.3329 0.1714 0.078 Uiso 1 1 calc R U . . .
H23C_2 H -0.0613 -0.3265 0.1572 0.078 Uiso 1 1 calc R U . . .
C24A_2 C -0.1033(8) -0.2932(9) 0.1884(6) 0.021(10) Uiso 1 1 d D U . . .
H24A_2 H -0.1059 -0.3056 0.1668 0.032 Uiso 1 1 calc R U . . .
H24B_2 H -0.0932 -0.2662 0.1960 0.032 Uiso 1 1 calc R U . . .
H24C_2 H -0.1286 -0.2961 0.1894 0.032 Uiso 1 1 calc R U . . .
C1_3 C -0.1710(5) -0.0714(5) 0.2325(5) 0.022(7) Uiso 1 1 d D U . . .
C2_3 C -0.1646(6) -0.0987(6) 0.2458(5) 0.020(7) Uiso 1 1 d D U . . .
H2_3 H -0.1397 -0.0954 0.2617 0.024 Uiso 1 1 calc R U . . .
N3_3 N -0.1891(7) -0.1290(5) 0.2391(5) 0.024(7) Uiso 1 1 d D U . . .
C4_3 C -0.2241(7) -0.1340(6) 0.2168(6) 0.029(8) Uiso 1 1 d D U . . .
H4_3 H -0.2424 -0.1552 0.2116 0.035 Uiso 1 1 calc R U . . .
C5_3 C -0.2346(6) -0.1095(7) 0.2008(6) 0.029(8) Uiso 1 1 d D U . . .
H5_3 H -0.2596 -0.1138 0.1849 0.035 Uiso 1 1 calc R U . . .
C6_3 C -0.2077(6) -0.0786(6) 0.2089(5) 0.028(8) Uiso 1 1 d D U . . .
H6_3 H -0.2144 -0.0619 0.1979 0.033 Uiso 1 1 calc R U . . .
B7_3 B -0.1403(6) -0.0347(5) 0.2433(6) 0.024(6) Uiso 1 1 d D U . . .
O8_3 O -0.1619(5) -0.0031(5) 0.2437(4) 0.007(5) Uiso 1 1 d D U . . .
N9_3 N -0.1392(6) 0.0307(5) 0.2572(5) 0.012(6) Uiso 1 1 d D U . . .
C10_3 C -0.1524(5) 0.0611(5) 0.2685(5) 0.020(7) Uiso 1 1 d D U . . .
C11_3 C -0.1232(5) 0.0961(5) 0.2860(5) 0.024(7) Uiso 1 1 d D U . . .
N12_3 N -0.0891(5) 0.0892(6) 0.2883(5) 0.030(7) Uiso 1 1 d D U . . .
O13_3 O -0.0592(5) 0.1168(5) 0.3010(5) 0.030(6) Uiso 1 1 d D U . . .
B14_3 B -0.0283(6) 0.1062(5) 0.2904(6) 0.025(6) Uiso 1 1 d D U . . .
O15_3 O -0.1141(6) -0.0287(6) 0.2753(5) 0.034(6) Uiso 1 1 d D U . . .
N16_3 N -0.0848(6) 0.0000(6) 0.2867(5) 0.037(7) Uiso 1 1 d D U . . .
C17_3 C -0.0518(6) -0.0021(6) 0.3063(5) 0.045(8) Uiso 1 1 d D U . . .
C18_3 C -0.0208(6) 0.0298(6) 0.3160(5) 0.042(8) Uiso 1 1 d D U . . .
N19_3 N -0.0320(6) 0.0496(6) 0.2987(5) 0.032(7) Uiso 1 1 d D U . . .
O20_3 O -0.0072(6) 0.0797(5) 0.3043(5) 0.032(6) Uiso 1 1 d D U . . .
O21_3 O -0.1199(6) -0.0399(5) 0.2232(5) 0.024(6) Uiso 1 1 d D U . . .
N22_3 N -0.0996(6) -0.0075(6) 0.2285(5) 0.029(7) Uiso 1 1 d D U . . .
C23_3 C -0.0880(6) -0.0051(5) 0.2076(4) 0.032(7) Uiso 1 1 d D U . . .
C24_3 C -0.0659(6) 0.0328(5) 0.2174(4) 0.031(7) Uiso 1 1 d D U . . .
N25_3 N -0.0631(6) 0.0559(5) 0.2442(4) 0.025(7) Uiso 1 1 d D U . . .
O26_3 O -0.0442(6) 0.0919(5) 0.2565(4) 0.022(6) Uiso 1 1 d D U . . .
C27_3 C 0.0012(5) 0.1441(5) 0.3021(5) 0.025(7) Uiso 1 1 d D U . . .
C28_3 C 0.0254(6) 0.1488(6) 0.2878(5) 0.023(8) Uiso 1 1 d D U . . .
H28_3 H 0.0250 0.1271 0.2709 0.028 Uiso 1 1 calc R U . . .
N29_3 N 0.0490(6) 0.1799(7) 0.2950(6) 0.028(7) Uiso 1 1 d D U . . .
C30_3 C 0.0504(7) 0.2107(6) 0.3190(6) 0.036(8) Uiso 1 1 d D U . . .
H30_3 H 0.0666 0.2335 0.3244 0.043 Uiso 1 1 calc R U . . .
C31_3 C 0.0286(7) 0.2101(5) 0.3360(5) 0.042(8) Uiso 1 1 d D U . . .
H31_3 H 0.0303 0.2319 0.3533 0.050 Uiso 1 1 calc R U . . .
C32_3 C 0.0044(7) 0.1768(6) 0.3273(5) 0.038(8) Uiso 1 1 d D U . . .
H32_3 H -0.0106 0.1763 0.3389 0.046 Uiso 1 1 calc R U . . .
C10A_3 C -0.1937(6) 0.0599(8) 0.2646(8) 0.020(10) Uiso 1 1 d D U . . .
H10A_3 H -0.1994 0.0859 0.2712 0.030 Uiso 1 1 calc R U . . .
H10B_3 H -0.1983 0.0472 0.2775 0.030 Uiso 1 1 calc R U . . .
H10C_3 H -0.2105 0.0460 0.2427 0.030 Uiso 1 1 calc R U . . .
C11A_3 C -0.1329(9) 0.1350(6) 0.2989(8) 0.035(11) Uiso 1 1 d D U . . .
H11A_3 H -0.1155 0.1539 0.2984 0.053 Uiso 1 1 calc R U . . .
H11B_3 H -0.1298 0.1406 0.3205 0.053 Uiso 1 1 calc R U . . .
H11C_3 H -0.1596 0.1358 0.2863 0.053 Uiso 1 1 calc R U . . .
C17A_3 C -0.0440(9) -0.0345(8) 0.3176(8) 0.048(12) Uiso 1 1 d D U . . .
H17A_3 H -0.0676 -0.0452 0.3178 0.072 Uiso 1 1 calc R U . . .
H17B_3 H -0.0238 -0.0253 0.3388 0.072 Uiso 1 1 calc R U . . .
H17C_3 H -0.0355 -0.0542 0.3036 0.072 Uiso 1 1 calc R U . . .
C18A_3 C 0.0184(8) 0.0379(10) 0.3420(7) 0.070(13) Uiso 1 1 d D U . . .
H18A_3 H 0.0173 0.0267 0.3568 0.105 Uiso 1 1 calc R U . . .
H18B_3 H 0.0265 0.0654 0.3527 0.105 Uiso 1 1 calc R U . . .
H18C_3 H 0.0370 0.0268 0.3333 0.105 Uiso 1 1 calc R U . . .
C23A_3 C -0.0956(10) -0.0375(7) 0.1774(5) 0.039(11) Uiso 1 1 d D U . . .
H23A_3 H -0.1219 -0.0509 0.1690 0.059 Uiso 1 1 calc R U . . .
H23B_3 H -0.0772 -0.0551 0.1811 0.059 Uiso 1 1 calc R U . . .
H23C_3 H -0.0925 -0.0276 0.1624 0.059 Uiso 1 1 calc R U . . .
C24A_3 C -0.0485(10) 0.0430(8) 0.1977(7) 0.030(11) Uiso 1 1 d D U . . .
H24A_3 H -0.0525 0.0205 0.1791 0.045 Uiso 1 1 calc R U . . .
H24B_3 H -0.0209 0.0520 0.2098 0.045 Uiso 1 1 calc R U . . .
H24C_3 H -0.0610 0.0630 0.1914 0.045 Uiso 1 1 calc R U . . .
C1_4 C 0.1722(5) 0.1497(5) 0.2375(5) 0.025(7) Uiso 1 1 d D U . . .
C2_4 C 0.1460(6) 0.1563(7) 0.2517(5) 0.028(8) Uiso 1 1 d D U . . .
H2_4 H 0.1503 0.1471 0.2680 0.034 Uiso 1 1 calc R U . . .
N3_4 N 0.1157(6) 0.1742(6) 0.2450(5) 0.026(7) Uiso 1 1 d D U . . .
C4_4 C 0.1086(6) 0.1866(7) 0.2215(6) 0.024(8) Uiso 1 1 d D U . . .
H4_4 H 0.0871 0.1993 0.2162 0.028 Uiso 1 1 calc R U . . .
C5_4 C 0.1317(7) 0.1813(7) 0.2048(5) 0.023(8) Uiso 1 1 d D U . . .
H5_4 H 0.1262 0.1901 0.1882 0.028 Uiso 1 1 calc R U . . .
C6_4 C 0.1631(6) 0.1629(7) 0.2131(5) 0.031(8) Uiso 1 1 d D U . . .
H6_4 H 0.1791 0.1592 0.2017 0.037 Uiso 1 1 calc R U . . .
B7_4 B 0.2098(6) 0.1307(7) 0.2483(6) 0.030(6) Uiso 1 1 d D U . . .
O8_4 O 0.2177(6) 0.1343(6) 0.2801(5) 0.039(6) Uiso 1 1 d D U . . .
N9_4 N 0.2444(7) 0.1147(7) 0.2907(5) 0.050(8) Uiso 1 1 d D U . . .
C10_4 C 0.2436(6) 0.1008(6) 0.3108(5) 0.055(8) Uiso 1 1 d D U . . .
C11_4 C 0.2746(6) 0.0778(6) 0.3189(5) 0.055(8) Uiso 1 1 d D U . . .
N12_4 N 0.2933(6) 0.0713(7) 0.3010(5) 0.047(7) Uiso 1 1 d D U . . .
O13_4 O 0.3223(6) 0.0519(6) 0.3055(5) 0.044(7) Uiso 1 1 d D U . . .
B14_4 B 0.3481(6) 0.0584(7) 0.2910(6) 0.041(6) Uiso 1 1 d D U . . .
O15_4 O 0.2008(6) 0.0905(5) 0.2281(5) 0.032(6) Uiso 1 1 d D U . . .
N16_4 N 0.2312(6) 0.0723(5) 0.2325(5) 0.024(7) Uiso 1 1 d D U . . .
C17_4 C 0.2325(6) 0.0430(5) 0.2104(5) 0.030(7) Uiso 1 1 d D U . . .
N19_4 N 0.2946(6) 0.0512(6) 0.2460(4) 0.032(7) Uiso 1 1 d D U . . .
C18_4 C 0.2698(6) 0.0289(5) 0.2192(4) 0.034(7) Uiso 1 1 d D U . . .
O20_4 O 0.3298(6) 0.0410(6) 0.2573(5) 0.041(6) Uiso 1 1 d D U . . .
O21_4 O 0.2414(5) 0.1506(6) 0.2460(5) 0.035(6) Uiso 1 1 d D U . . .
N22_4 N 0.2751(5) 0.1399(6) 0.2604(5) 0.037(7) Uiso 1 1 d D U . . .
C23_4 C 0.3064(5) 0.1638(5) 0.2717(5) 0.040(8) Uiso 1 1 d D U . . .
C24_4 C 0.3409(6) 0.1492(6) 0.2875(5) 0.039(8) Uiso 1 1 d D U . . .
N25_4 N 0.3327(6) 0.1170(6) 0.2888(6) 0.042(7) Uiso 1 1 d D U . . .
O26_4 O 0.3599(6) 0.0987(5) 0.3016(5) 0.044(7) Uiso 1 1 d D U . . .
C27_4 C 0.3859(5) 0.0401(6) 0.3029(5) 0.036(7) Uiso 1 1 d D U . . .
C28_4 C 0.3887(7) 0.0023(5) 0.2891(6) 0.044(8) Uiso 1 1 d D U . . .
H28_4 H 0.3662 -0.0133 0.2720 0.053 Uiso 1 1 calc R U . . .
N29_4 N 0.4196(8) -0.0145(6) 0.2972(6) 0.045(8) Uiso 1 1 d D U . . .
C30_4 C 0.4516(7) 0.0069(8) 0.3207(7) 0.047(9) Uiso 1 1 d D U . . .
H30_4 H 0.4741 -0.0046 0.3266 0.056 Uiso 1 1 calc R U . . .
C31_4 C 0.4534(6) 0.0450(7) 0.3369(6) 0.044(9) Uiso 1 1 d D U . . .
H31_4 H 0.4764 0.0598 0.3537 0.053 Uiso 1 1 calc R U . . .
C32_4 C 0.4201(6) 0.0607(6) 0.3276(6) 0.040(8) Uiso 1 1 d D U . . .
H32_4 H 0.4207 0.0869 0.3386 0.048 Uiso 1 1 calc R U . . .
C10A_4 C 0.2139(10) 0.1064(11) 0.3246(9) 0.077(14) Uiso 1 1 d D U . . .
H10A_4 H 0.1884 0.0943 0.3082 0.115 Uiso 1 1 calc R U . . .
H10B_4 H 0.2139 0.1336 0.3344 0.115 Uiso 1 1 calc R U . . .
H10C_4 H 0.2200 0.0948 0.3404 0.115 Uiso 1 1 calc R U . . .
C11A_4 C 0.2820(11) 0.0633(11) 0.3448(7) 0.065(13) Uiso 1 1 d D U . . .
H11A_4 H 0.2634 0.0405 0.3374 0.097 Uiso 1 1 calc R U . . .
H11B_4 H 0.2792 0.0829 0.3625 0.097 Uiso 1 1 calc R U . . .
H11C_4 H 0.3082 0.0572 0.3513 0.097 Uiso 1 1 calc R U . . .
C17A_4 C 0.2007(8) 0.0254(8) 0.1787(5) 0.035(11) Uiso 1 1 d D U . . .
H17A_4 H 0.2103 0.0258 0.1629 0.052 Uiso 1 1 calc R U . . .
H17B_4 H 0.1793 0.0399 0.1775 0.052 Uiso 1 1 calc R U . . .
H17C_4 H 0.1918 -0.0009 0.1749 0.052 Uiso 1 1 calc R U . . .
C18A_4 C 0.2774(9) -0.0076(7) 0.1994(7) 0.037(11) Uiso 1 1 d D U . . .
H18A_4 H 0.2529 -0.0233 0.1837 0.056 Uiso 1 1 calc R U . . .
H18B_4 H 0.2913 -0.0213 0.2126 0.056 Uiso 1 1 calc R U . . .
H18C_4 H 0.2931 -0.0020 0.1889 0.056 Uiso 1 1 calc R U . . .
C23A_4 C 0.3070(8) 0.2019(6) 0.2688(8) 0.019(10) Uiso 1 1 d D U . . .
H23A_4 H 0.2911 0.1991 0.2473 0.029 Uiso 1 1 calc R U . . .
H23B_4 H 0.3336 0.2126 0.2743 0.029 Uiso 1 1 calc R U . . .
H23C_4 H 0.2968 0.2189 0.2830 0.029 Uiso 1 1 calc R U . . .
C24A_4 C 0.3811(6) 0.1699(9) 0.3002(9) 0.052(12) Uiso 1 1 d D U . . .
H24A_4 H 0.3994 0.1520 0.3027 0.078 Uiso 1 1 calc R U . . .
H24B_4 H 0.3866 0.1900 0.3205 0.078 Uiso 1 1 calc R U . . .
H24C_4 H 0.3835 0.1812 0.2858 0.078 Uiso 1 1 calc R U . . .
C1_5 C 0.4555(7) -0.0742(6) 0.3620(5) 0.059(7) Uiso 1 1 d D U . . .
C2_5 C 0.4361(7) -0.0710(8) 0.3333(5) 0.055(8) Uiso 1 1 d D U . . .
H2_5 H 0.4112 -0.0641 0.3294 0.066 Uiso 1 1 calc R U . . .
N3_5 N 0.4488(8) -0.0768(7) 0.3106(5) 0.057(8) Uiso 1 1 d D U . . .
C4_5 C 0.4840(9) -0.0858(8) 0.3156(6) 0.067(9) Uiso 1 1 d D U . . .
H4_5 H 0.4936 -0.0899 0.2998 0.080 Uiso 1 1 calc R U . . .
C5_5 C 0.5070(7) -0.0893(8) 0.3433(7) 0.066(9) Uiso 1 1 d D U . . .
H5_5 H 0.5322 -0.0955 0.3467 0.079 Uiso 1 1 calc R U . . .
C6_5 C 0.4922(7) -0.0835(8) 0.3659(6) 0.066(9) Uiso 1 1 d D U . . .
H6_5 H 0.5078 -0.0861 0.3850 0.079 Uiso 1 1 calc R U . . .
B7_5 B 0.4381(8) -0.0684(8) 0.3877(5) 0.063(7) Uiso 1 1 d D U . . .
O8_5 O 0.3967(6) -0.0741(7) 0.3722(5) 0.067(7) Uiso 1 1 d D U . . .
N9_5 N 0.3787(6) -0.0657(7) 0.3911(5) 0.070(8) Uiso 1 1 d D U . . .
C10_5 C 0.3432(6) -0.0610(6) 0.3814(5) 0.072(8) Uiso 1 1 d D U . . .
C11_5 C 0.3282(6) -0.0513(7) 0.4061(5) 0.074(9) Uiso 1 1 d D U . . .
N12_5 N 0.3539(7) -0.0453(7) 0.4336(5) 0.076(8) Uiso 1 1 d D U . . .
O13_5 O 0.3450(7) -0.0375(7) 0.4584(5) 0.081(8) Uiso 1 1 d D U . . .
B14_5 B 0.3704(8) -0.0487(8) 0.4830(6) 0.073(7) Uiso 1 1 d D U . . .
O15_5 O 0.4532(7) -0.0304(6) 0.4107(5) 0.069(7) Uiso 1 1 d D U . . .
N16_5 N 0.4426(7) -0.0238(6) 0.4348(5) 0.068(8) Uiso 1 1 d D U . . .
C17_5 C 0.4596(6) 0.0057(6) 0.4601(5) 0.069(8) Uiso 1 1 d D U . . .
C18_5 C 0.4462(6) 0.0081(6) 0.4852(5) 0.073(8) Uiso 1 1 d D U . . .
N19_5 N 0.4221(7) -0.0214(6) 0.4777(6) 0.079(8) Uiso 1 1 d D U . . .
O20_5 O 0.4068(7) -0.0221(7) 0.4984(5) 0.077(7) Uiso 1 1 d D U . . .
O21_5 O 0.4515(7) -0.0957(6) 0.4026(6) 0.068(7) Uiso 1 1 d D U . . .
N22_5 N 0.4349(8) -0.0961(6) 0.4218(6) 0.069(8) Uiso 1 1 d D U . . .
C23_5 C 0.4314(7) -0.1272(6) 0.4267(5) 0.067(8) Uiso 1 1 d D U . . .
C24_5 C 0.4088(7) -0.1252(6) 0.4458(5) 0.070(9) Uiso 1 1 d D U . . .
N25_5 N 0.3966(8) -0.0934(6) 0.4541(6) 0.075(8) Uiso 1 1 d D U . . .
O26_5 O 0.3751(8) -0.0875(6) 0.4709(6) 0.078(7) Uiso 1 1 d D U . . .
C27_5 C 0.3515(6) -0.0473(6) 0.5072(5) 0.060(7) Uiso 1 1 d D U . . .
C28_5 C 0.3163(6) -0.0355(7) 0.5057(6) 0.060(8) Uiso 1 1 d D U . . .
H28_5 H 0.3028 -0.0279 0.4888 0.071 Uiso 1 1 calc R U . . .
N29_5 N 0.2995(6) -0.0338(7) 0.5254(6) 0.053(8) Uiso 1 1 d D U . . .
C30_5 C 0.3181(8) -0.0438(8) 0.5495(6) 0.057(9) Uiso 1 1 d D U . . .
H30_5 H 0.3069 -0.0421 0.5641 0.068 Uiso 1 1 calc R U . . .
C31_5 C 0.3532(8) -0.0565(8) 0.5540(5) 0.059(9) Uiso 1 1 d D U . . .
H31_5 H 0.3660 -0.0640 0.5712 0.071 Uiso 1 1 calc R U . . .
C32_5 C 0.3691(7) -0.0581(8) 0.5327(6) 0.055(9) Uiso 1 1 d D U . . .
H32_5 H 0.3932 -0.0669 0.5355 0.066 Uiso 1 1 calc R U . . .
C10A_5 C 0.3201(9) -0.0646(12) 0.3484(6) 0.071(13) Uiso 1 1 d D U . . .
H10A_5 H 0.3320 -0.0457 0.3436 0.107 Uiso 1 1 calc R U . . .
H10B_5 H 0.2938 -0.0603 0.3460 0.107 Uiso 1 1 calc R U . . .
H10C_5 H 0.3195 -0.0901 0.3341 0.107 Uiso 1 1 calc R U . . .
C11A_5 C 0.2862(7) -0.0493(13) 0.3990(8) 0.090(14) Uiso 1 1 d D U . . .
H11A_5 H 0.2756 -0.0397 0.3821 0.136 Uiso 1 1 calc R U . . .
H11B_5 H 0.2833 -0.0321 0.4176 0.136 Uiso 1 1 calc R U . . .
H11C_5 H 0.2723 -0.0747 0.3926 0.136 Uiso 1 1 calc R U . . .
C17A_5 C 0.4904(9) 0.0346(8) 0.4636(8) 0.060(13) Uiso 1 1 d D U . . .
H17A_5 H 0.5042 0.0223 0.4505 0.090 Uiso 1 1 calc R U . . .
H17B_5 H 0.5085 0.0456 0.4855 0.090 Uiso 1 1 calc R U . . .
H17C_5 H 0.4784 0.0547 0.4571 0.090 Uiso 1 1 calc R U . . .
C18A_5 C 0.4592(11) 0.0411(8) 0.5158(6) 0.073(13) Uiso 1 1 d D U . . .
H18A_5 H 0.4473 0.0630 0.5125 0.110 Uiso 1 1 calc R U . . .
H18B_5 H 0.4874 0.0478 0.5245 0.110 Uiso 1 1 calc R U . . .
H18C_5 H 0.4515 0.0342 0.5303 0.110 Uiso 1 1 calc R U . . .
C23A_5 C 0.4471(12) -0.1620(8) 0.4132(9) 0.068(13) Uiso 1 1 d D U . . .
H23A_5 H 0.4491 -0.1622 0.3940 0.103 Uiso 1 1 calc R U . . .
H23B_5 H 0.4298 -0.1848 0.4085 0.103 Uiso 1 1 calc R U . . .
H23C_5 H 0.4727 -0.1618 0.4283 0.103 Uiso 1 1 calc R U . . .
C24A_5 C 0.4009(13) -0.1589(8) 0.4535(10) 0.086(14) Uiso 1 1 d D U . . .
H24A_5 H 0.3800 -0.1775 0.4354 0.128 Uiso 1 1 calc R U . . .
H24B_5 H 0.3934 -0.1505 0.4713 0.128 Uiso 1 1 calc R U . . .
H24C_5 H 0.4243 -0.1705 0.4587 0.128 Uiso 1 1 calc R U . . .
C1_6 C -0.1080(5) -0.0830(6) 0.3554(4) 0.042(7) Uiso 1 1 d D U . . .
C2_6 C -0.1191(6) -0.1095(6) 0.3253(5) 0.035(8) Uiso 1 1 d D U . . .
H2_6 H -0.0988 -0.1193 0.3195 0.042 Uiso 1 1 calc R U . . .
N3_6 N -0.1546(7) -0.1228(6) 0.3037(4) 0.034(7) Uiso 1 1 d D U . . .
C4_6 C -0.1836(6) -0.1097(7) 0.3115(6) 0.037(8) Uiso 1 1 d D U . . .
H4_6 H -0.2093 -0.1189 0.2965 0.044 Uiso 1 1 calc R U . . .
C5_6 C -0.1772(6) -0.0833(8) 0.3405(6) 0.047(8) Uiso 1 1 d D U . . .
H5_6 H -0.1981 -0.0743 0.3456 0.056 Uiso 1 1 calc R U . . .
C6_6 C -0.1395(6) -0.0701(7) 0.3620(5) 0.048(8) Uiso 1 1 d D U . . .
H6_6 H -0.1349 -0.0517 0.3820 0.058 Uiso 1 1 calc R U . . .
B7_6 B -0.0646(5) -0.0678(7) 0.3802(5) 0.046(6) Uiso 1 1 d D U . . .
O8_6 O -0.0592(6) -0.0836(6) 0.4043(5) 0.052(7) Uiso 1 1 d D U . . .
N9_6 N -0.0265(7) -0.0652(7) 0.4290(5) 0.055(8) Uiso 1 1 d D U . . .
C10_6 C -0.0212(6) -0.0674(6) 0.4555(5) 0.057(8) Uiso 1 1 d D U . . .
C11_6 C 0.0158(6) -0.0454(6) 0.4808(5) 0.056(8) Uiso 1 1 d D U . . .
N12_6 N 0.0356(6) -0.0278(7) 0.4716(5) 0.063(8) Uiso 1 1 d D U . . .
O13_6 O 0.0697(6) -0.0069(7) 0.4918(5) 0.073(7) Uiso 1 1 d D U . . .
B14_6 B 0.0939(6) -0.0003(7) 0.4764(6) 0.070(7) Uiso 1 1 d D U . . .
O15_6 O -0.0624(6) -0.0263(5) 0.3918(5) 0.049(7) Uiso 1 1 d D U . . .
N16_6 N -0.0269(6) -0.0082(5) 0.4099(5) 0.039(7) Uiso 1 1 d D U . . .
C17_6 C -0.0178(6) 0.0265(5) 0.4135(5) 0.041(8) Uiso 1 1 d D U . . .
C18_6 C 0.0232(6) 0.0423(6) 0.4346(5) 0.050(8) Uiso 1 1 d D U . . .
N19_6 N 0.0412(7) 0.0166(6) 0.4428(6) 0.068(8) Uiso 1 1 d D U . . .
O20_6 O 0.0789(6) 0.0256(6) 0.4612(6) 0.075(7) Uiso 1 1 d D U . . .
O21_6 O -0.0381(6) -0.0803(6) 0.3648(5) 0.044(7) Uiso 1 1 d D U . . .
N22_6 N -0.0022(6) -0.0707(6) 0.3847(5) 0.054(8) Uiso 1 1 d D U . . .
C23_6 C 0.0247(6) -0.0870(6) 0.3777(5) 0.072(8) Uiso 1 1 d D U . . .
C24_6 C 0.0635(6) -0.0734(6) 0.4037(5) 0.083(9) Uiso 1 1 d D U . . .
N25_6 N 0.0632(7) -0.0515(7) 0.4299(5) 0.081(8) Uiso 1 1 d D U . . .
O26_6 O 0.0956(7) -0.0371(6) 0.4555(5) 0.080(7) Uiso 1 1 d D U . . .
C27_6 C 0.1363(5) 0.0184(6) 0.5021(5) 0.058(7) Uiso 1 1 d D U . . .
C28_6 C 0.1689(6) 0.0016(6) 0.5028(6) 0.050(8) Uiso 1 1 d D U . . .
H28_6 H 0.1653 -0.0220 0.4864 0.060 Uiso 1 1 calc R U . . .
N29_6 N 0.2048(6) 0.0152(7) 0.5241(6) 0.048(8) Uiso 1 1 d D U . . .
C30_6 C 0.2103(7) 0.0486(8) 0.5469(6) 0.050(9) Uiso 1 1 d D U . . .
H30_6 H 0.2356 0.0589 0.5623 0.060 Uiso 1 1 calc R U . . .
C31_6 C 0.1808(8) 0.0690(7) 0.5492(6) 0.060(9) Uiso 1 1 d D U . . .
H31_6 H 0.1855 0.0928 0.5656 0.071 Uiso 1 1 calc R U . . .
C32_6 C 0.1441(7) 0.0534(6) 0.5266(6) 0.060(9) Uiso 1 1 d D U . . .
H32_6 H 0.1234 0.0669 0.5277 0.072 Uiso 1 1 calc R U . . .
C10A_6 C -0.0489(9) -0.0897(10) 0.4611(8) 0.076(13) Uiso 1 1 d D U . . .
H10A_6 H -0.0744 -0.0952 0.4441 0.114 Uiso 1 1 calc R U . . .
H10B_6 H -0.0506 -0.0749 0.4810 0.114 Uiso 1 1 calc R U . . .
H10C_6 H -0.0399 -0.1135 0.4620 0.114 Uiso 1 1 calc R U . . .
C11A_6 C 0.0286(10) -0.0447(11) 0.5135(6) 0.065(13) Uiso 1 1 d D U . . .
H11A_6 H 0.0308 -0.0705 0.5132 0.097 Uiso 1 1 calc R U . . .
H11B_6 H 0.0097 -0.0346 0.5221 0.097 Uiso 1 1 calc R U . . .
H11C_6 H 0.0537 -0.0284 0.5265 0.097 Uiso 1 1 calc R U . . .
C17A_6 C -0.0452(9) 0.0491(8) 0.3983(9) 0.052(12) Uiso 1 1 d D U . . .
H17A_6 H -0.0416 0.0485 0.3796 0.078 Uiso 1 1 calc R U . . .
H17B_6 H -0.0400 0.0754 0.4129 0.078 Uiso 1 1 calc R U . . .
H17C_6 H -0.0718 0.0381 0.3925 0.078 Uiso 1 1 calc R U . . .
C18A_6 C 0.0417(9) 0.0824(6) 0.4448(9) 0.060(13) Uiso 1 1 d D U . . .
H18A_6 H 0.0523 0.0843 0.4300 0.091 Uiso 1 1 calc R U . . .
H18B_6 H 0.0624 0.0899 0.4656 0.091 Uiso 1 1 calc R U . . .
H18C_6 H 0.0223 0.0993 0.4455 0.091 Uiso 1 1 calc R U . . .
C23A_6 C 0.0186(10) -0.1170(10) 0.3467(6) 0.082(14) Uiso 1 1 d D U . . .
H23A_6 H 0.0043 -0.1081 0.3300 0.123 Uiso 1 1 calc R U . . .
H23B_6 H 0.0040 -0.1403 0.3440 0.123 Uiso 1 1 calc R U . . .
H23C_6 H 0.0437 -0.1220 0.3460 0.123 Uiso 1 1 calc R U . . .
C24A_6 C 0.0986(8) -0.0854(12) 0.3979(9) 0.108(15) Uiso 1 1 d D U . . .
H24A_6 H 0.0995 -0.1120 0.3957 0.161 Uiso 1 1 calc R U . . .
H24B_6 H 0.1218 -0.0694 0.4155 0.161 Uiso 1 1 calc R U . . .
H24C_6 H 0.0975 -0.0826 0.3787 0.161 Uiso 1 1 calc R U . . .
C1_7 C -0.1869(6) -0.2327(6) 0.1661(4) 0.027(7) Uiso 1 1 d D U . . .
C2_7 C -0.1758(7) -0.2073(6) 0.1967(5) 0.031(8) Uiso 1 1 d D U . . .
H2_7 H -0.1584 -0.1850 0.2029 0.037 Uiso 1 1 calc R U . . .
N3_7 N -0.1871(7) -0.2111(6) 0.2181(4) 0.034(7) Uiso 1 1 d D U . . .
C4_7 C -0.2108(8) -0.2427(7) 0.2101(6) 0.035(8) Uiso 1 1 d D U . . .
H4_7 H -0.2195 -0.2458 0.2250 0.043 Uiso 1 1 calc R U . . .
C5_7 C -0.2232(7) -0.2710(6) 0.1809(6) 0.038(8) Uiso 1 1 d D U . . .
H5_7 H -0.2395 -0.2936 0.1758 0.045 Uiso 1 1 calc R U . . .
C6_7 C -0.2111(7) -0.2654(6) 0.1593(5) 0.034(8) Uiso 1 1 d D U . . .
H6_7 H -0.2197 -0.2846 0.1390 0.040 Uiso 1 1 calc R U . . .
B7_7 B -0.1739(7) -0.2252(7) 0.1411(5) 0.031(6) Uiso 1 1 d D U . . .
O8_7 O -0.2015(6) -0.2508(5) 0.1104(4) 0.028(6) Uiso 1 1 d D U . . .
N9_7 N -0.1898(6) -0.2532(6) 0.0878(5) 0.033(7) Uiso 1 1 d D U . . .
C10_7 C -0.2030(6) -0.2821(6) 0.0620(5) 0.049(8) Uiso 1 1 d D U . . .
C11_7 C -0.1848(6) -0.2809(6) 0.0403(5) 0.054(8) Uiso 1 1 d D U . . .
N12_7 N -0.1582(7) -0.2517(6) 0.0523(5) 0.052(8) Uiso 1 1 d D U . . .
O13_7 O -0.1413(6) -0.2459(5) 0.0342(5) 0.044(7) Uiso 1 1 d D U . . .
B14_7 B -0.1252(7) -0.2061(7) 0.0445(5) 0.034(6) Uiso 1 1 d D U . . .
O15_7 O -0.1747(6) -0.1854(5) 0.1440(5) 0.029(6) Uiso 1 1 d D U . . .
N16_7 N -0.1709(6) -0.1804(5) 0.1195(5) 0.021(7) Uiso 1 1 d D U . . .
C17_7 C -0.1832(6) -0.1521(5) 0.1119(4) 0.020(7) Uiso 1 1 d D U . . .
C18_7 C -0.1774(6) -0.1509(5) 0.0843(4) 0.024(7) Uiso 1 1 d D U . . .
N19_7 N -0.1621(6) -0.1791(5) 0.0726(5) 0.023(7) Uiso 1 1 d D U . . .
O20_7 O -0.1548(6) -0.1829(5) 0.0472(5) 0.023(6) Uiso 1 1 d D U . . .
O21_7 O -0.1345(6) -0.2343(6) 0.1483(5) 0.039(6) Uiso 1 1 d D U . . .
N22_7 N -0.1189(5) -0.2245(6) 0.1309(5) 0.038(7) Uiso 1 1 d D U . . .
C23_7 C -0.0820(6) -0.2184(6) 0.1404(4) 0.031(7) Uiso 1 1 d D U . . .
C24_7 C -0.0698(6) -0.2077(6) 0.1185(4) 0.032(7) Uiso 1 1 d D U . . .
N25_7 N -0.0984(6) -0.2049(6) 0.0954(5) 0.037(7) Uiso 1 1 d D U . . .
O26_7 O -0.0916(6) -0.1948(6) 0.0740(4) 0.038(6) Uiso 1 1 d D U . . .
C27_7 C -0.1099(6) -0.2046(6) 0.0189(4) 0.029(7) Uiso 1 1 d D U . . .
C28_7 C -0.0756(6) -0.2163(7) 0.0176(5) 0.025(8) Uiso 1 1 d D U . . .
H28_7 H -0.0605 -0.2245 0.0338 0.031 Uiso 1 1 calc R U . . .
N29_7 N -0.0615(6) -0.2174(6) -0.0034(5) 0.023(7) Uiso 1 1 d D U . . .
C30_7 C -0.0816(7) -0.2050(7) -0.0259(5) 0.029(8) Uiso 1 1 d D U . . .
H30_7 H -0.0720 -0.2051 -0.0411 0.035 Uiso 1 1 calc R U . . .
C31_7 C -0.1163(7) -0.1920(7) -0.0276(5) 0.033(8) Uiso 1 1 d D U . . .
H31_7 H -0.1302 -0.1831 -0.0436 0.040 Uiso 1 1 calc R U . . .
C32_7 C -0.1299(6) -0.1924(7) -0.0053(5) 0.035(8) Uiso 1 1 d D U . . .
H32_7 H -0.1538 -0.1840 -0.0065 0.043 Uiso 1 1 calc R U . . .
C10A_7 C -0.2331(10) -0.3145(8) 0.0542(8) 0.070(13) Uiso 1 1 d D U . . .
H10A_7 H -0.2556 -0.3045 0.0574 0.105 Uiso 1 1 calc R U . . .
H10B_7 H -0.2224 -0.3287 0.0678 0.105 Uiso 1 1 calc R U . . .
H10C_7 H -0.2407 -0.3313 0.0324 0.105 Uiso 1 1 calc R U . . .
C11A_7 C -0.1975(11) -0.3104(9) 0.0080(6) 0.085(14) Uiso 1 1 d D U . . .
H11A_7 H -0.2049 -0.2981 -0.0072 0.128 Uiso 1 1 calc R U . . .
H11B_7 H -0.2196 -0.3282 0.0040 0.128 Uiso 1 1 calc R U . . .
H11C_7 H -0.1763 -0.3243 0.0063 0.128 Uiso 1 1 calc R U . . .
C17A_7 C -0.2020(10) -0.1231(8) 0.1289(7) 0.027(11) Uiso 1 1 d D U . . .
H17A_7 H -0.1906 -0.0976 0.1328 0.041 Uiso 1 1 calc R U . . .
H17B_7 H -0.1980 -0.1256 0.1488 0.041 Uiso 1 1 calc R U . . .
H17C_7 H -0.2297 -0.1273 0.1162 0.041 Uiso 1 1 calc R U . . .
C18A_7 C -0.1890(10) -0.1207(7) 0.0708(7) 0.025(11) Uiso 1 1 d D U . . .
H18A_7 H -0.1863 -0.1279 0.0508 0.037 Uiso 1 1 calc R U . . .
H18B_7 H -0.1724 -0.0965 0.0853 0.037 Uiso 1 1 calc R U . . .
H18C_7 H -0.2159 -0.1181 0.0676 0.037 Uiso 1 1 calc R U . . .
C23A_7 C -0.0539(7) -0.2207(9) 0.1701(5) 0.018(10) Uiso 1 1 d D U . . .
H23A_7 H -0.0306 -0.2290 0.1673 0.026 Uiso 1 1 calc R U . . .
H23B_7 H -0.0657 -0.2390 0.1755 0.026 Uiso 1 1 calc R U . . .
H23C_7 H -0.0472 -0.1957 0.1869 0.026 Uiso 1 1 calc R U . . .
C24A_7 C -0.0282(6) -0.2007(10) 0.1240(8) 0.036(11) Uiso 1 1 d D U . . .
H24A_7 H -0.0238 -0.2184 0.1063 0.054 Uiso 1 1 calc R U . . .
H24B_7 H -0.0122 -0.2046 0.1431 0.054 Uiso 1 1 calc R U . . .
H24C_7 H -0.0213 -0.1746 0.1262 0.054 Uiso 1 1 calc R U . . .
C1_8 C 0.1110(5) -0.2399(5) 0.0311(4) 0.029(7) Uiso 1 1 d D U . . .
C2_8 C 0.0739(5) -0.2313(6) 0.0252(5) 0.024(8) Uiso 1 1 d D U . . .
H2_8 H 0.0714 -0.2079 0.0391 0.029 Uiso 1 1 calc R U . . .
N3_8 N 0.0414(5) -0.2523(6) 0.0021(5) 0.015(7) Uiso 1 1 d D U . . .
C4_8 C 0.0439(6) -0.2850(6) -0.0178(5) 0.024(8) Uiso 1 1 d D U . . .
H4_8 H 0.0211 -0.3001 -0.0346 0.029 Uiso 1 1 calc R U . . .
C5_8 C 0.0788(7) -0.2976(6) -0.0150(5) 0.032(8) Uiso 1 1 d D U . . .
H5_8 H 0.0803 -0.3211 -0.0293 0.038 Uiso 1 1 calc R U . . .
C6_8 C 0.1116(6) -0.2746(6) 0.0095(5) 0.033(8) Uiso 1 1 d D U . . .
H6_8 H 0.1357 -0.2830 0.0118 0.040 Uiso 1 1 calc R U . . .
B7_8 B 0.1490(6) -0.2129(6) 0.0586(5) 0.033(6) Uiso 1 1 d D U . . .
O8_8 O 0.1688(6) -0.1985(6) 0.0430(5) 0.036(6) Uiso 1 1 d D U . . .
N9_8 N 0.1984(6) -0.1703(6) 0.0643(5) 0.034(7) Uiso 1 1 d D U . . .
C10_8 C 0.2074(6) -0.1444(6) 0.0553(4) 0.034(8) Uiso 1 1 d D U . . .
C11_8 C 0.2381(6) -0.1140(5) 0.0806(4) 0.028(7) Uiso 1 1 d D U . . .
N12_8 N 0.2494(6) -0.1195(6) 0.1066(4) 0.031(7) Uiso 1 1 d D U . . .
O13_8 O 0.2765(6) -0.0948(6) 0.1321(4) 0.035(6) Uiso 1 1 d D U . . .
B14_8 B 0.2913(6) -0.1077(6) 0.1575(5) 0.041(6) Uiso 1 1 d D U . . .
O15_8 O 0.1724(6) -0.2353(6) 0.0750(5) 0.044(7) Uiso 1 1 d D U . . .
N16_8 N 0.2081(6) -0.2158(6) 0.0943(5) 0.046(7) Uiso 1 1 d D U . . .
C17_8 C 0.2358(6) -0.2340(5) 0.1041(5) 0.051(8) Uiso 1 1 d D U . . .
C18_8 C 0.2729(6) -0.2084(5) 0.1262(5) 0.048(8) Uiso 1 1 d D U . . .
N19_8 N 0.2695(6) -0.1737(5) 0.1290(5) 0.047(8) Uiso 1 1 d D U . . .
O20_8 O 0.3007(6) -0.1465(5) 0.1481(5) 0.045(7) Uiso 1 1 d D U . . .
O21_8 O 0.1374(6) -0.1821(5) 0.0787(4) 0.031(6) Uiso 1 1 d D U . . .
N22_8 N 0.1654(6) -0.1609(6) 0.1044(5) 0.039(7) Uiso 1 1 d D U . . .
C23_8 C 0.1607(6) -0.1394(6) 0.1289(5) 0.042(8) Uiso 1 1 d D U . . .
C24_8 C 0.1975(6) -0.1182(6) 0.1556(5) 0.041(8) Uiso 1 1 d D U . . .
N25_8 N 0.2282(6) -0.1257(6) 0.1506(5) 0.047(7) Uiso 1 1 d D U . . .
O26_8 O 0.2631(6) -0.1070(6) 0.1714(5) 0.044(7) Uiso 1 1 d D U . . .
C27_8 C 0.3309(5) -0.0805(5) 0.1818(4) 0.032(7) Uiso 1 1 d D U . . .
C28_8 C 0.3524(6) -0.0822(6) 0.2107(5) 0.033(8) Uiso 1 1 d D U . . .
H28_8 H 0.3413 -0.0995 0.2167 0.040 Uiso 1 1 calc R U . . .
N29_8 N 0.3867(6) -0.0623(7) 0.2309(4) 0.033(7) Uiso 1 1 d D U . . .
C30_8 C 0.4029(6) -0.0375(7) 0.2236(5) 0.027(8) Uiso 1 1 d D U . . .
H30_8 H 0.4276 -0.0232 0.2377 0.032 Uiso 1 1 calc R U . . .
C31_8 C 0.3846(6) -0.0320(6) 0.1957(6) 0.025(8) Uiso 1 1 d D U . . .
H31_8 H 0.3962 -0.0142 0.1906 0.030 Uiso 1 1 calc R U . . .
C32_8 C 0.3488(6) -0.0536(6) 0.1755(5) 0.022(8) Uiso 1 1 d D U . . .
H32_8 H 0.3359 -0.0500 0.1564 0.026 Uiso 1 1 calc R U . . .
C10A_8 C 0.1875(10) -0.1448(9) 0.0229(5) 0.045(12) Uiso 1 1 d D U . . .
H10A_8 H 0.1989 -0.1611 0.0093 0.068 Uiso 1 1 calc R U . . .
H10B_8 H 0.1906 -0.1189 0.0232 0.068 Uiso 1 1 calc R U . . .
H10C_8 H 0.1600 -0.1546 0.0149 0.068 Uiso 1 1 calc R U . . .
C11A_8 C 0.2542(9) -0.0805(7) 0.0768(7) 0.028(11) Uiso 1 1 d D U . . .
H11A_8 H 0.2538 -0.0881 0.0557 0.042 Uiso 1 1 calc R U . . .
H11B_8 H 0.2809 -0.0713 0.0921 0.042 Uiso 1 1 calc R U . . .
H11C_8 H 0.2386 -0.0602 0.0800 0.042 Uiso 1 1 calc R U . . .
C17A_8 C 0.2321(10) -0.2762(6) 0.0949(9) 0.053(12) Uiso 1 1 d D U . . .
H17A_8 H 0.2179 -0.2884 0.0723 0.079 Uiso 1 1 calc R U . . .
H17B_8 H 0.2181 -0.2843 0.1055 0.079 Uiso 1 1 calc R U . . .
H17C_8 H 0.2578 -0.2836 0.1008 0.079 Uiso 1 1 calc R U . . .
C18A_8 C 0.3089(7) -0.2215(8) 0.1430(8) 0.034(11) Uiso 1 1 d D U . . .
H18A_8 H 0.3073 -0.2489 0.1322 0.051 Uiso 1 1 calc R U . . .
H18B_8 H 0.3117 -0.2165 0.1645 0.051 Uiso 1 1 calc R U . . .
H18C_8 H 0.3314 -0.2079 0.1433 0.051 Uiso 1 1 calc R U . . .
C23A_8 C 0.1218(7) -0.1360(10) 0.1305(7) 0.044(12) Uiso 1 1 d D U . . .
H23A_8 H 0.1031 -0.1357 0.1107 0.066 Uiso 1 1 calc R U . . .
H23B_8 H 0.1236 -0.1124 0.1475 0.066 Uiso 1 1 calc R U . . .
H23C_8 H 0.1133 -0.1578 0.1343 0.066 Uiso 1 1 calc R U . . .
C24A_8 C 0.1970(10) -0.0895(9) 0.1849(6) 0.061(13) Uiso 1 1 d D U . . .
H24A_8 H 0.1708 -0.0835 0.1811 0.092 Uiso 1 1 calc R U . . .
H24B_8 H 0.2147 -0.0663 0.1914 0.092 Uiso 1 1 calc R U . . .
H24C_8 H 0.2051 -0.0999 0.2015 0.092 Uiso 1 1 calc R U . . .
C1_9 C 0.1617(6) -0.3617(5) 0.3494(4) 0.032(7) Uiso 1 1 d D U . . .
C2_9 C 0.1643(7) -0.3711(6) 0.3206(5) 0.027(8) Uiso 1 1 d D U . . .
H2_9 H 0.1706 -0.3505 0.3156 0.032 Uiso 1 1 calc R U . . .
N3_9 N 0.1589(7) -0.4057(6) 0.2995(4) 0.029(7) Uiso 1 1 d D U . . .
C4_9 C 0.1492(8) -0.4351(6) 0.3056(6) 0.035(8) Uiso 1 1 d D U . . .
H4_9 H 0.1453 -0.4601 0.2908 0.042 Uiso 1 1 calc R U . . .
C5_9 C 0.1446(8) -0.4303(5) 0.3330(6) 0.033(8) Uiso 1 1 d D U . . .
H5_9 H 0.1374 -0.4515 0.3371 0.040 Uiso 1 1 calc R U . . .
C6_9 C 0.1509(8) -0.3936(5) 0.3543(5) 0.032(8) Uiso 1 1 d D U . . .
H6_9 H 0.1477 -0.3900 0.3731 0.038 Uiso 1 1 calc R U . . .
B7_9 B 0.1703(8) -0.3199(5) 0.3752(5) 0.043(6) Uiso 1 1 d D U . . .
O8_9 O 0.1391(6) -0.3181(5) 0.3863(5) 0.046(7) Uiso 1 1 d D U . . .
N9_9 N 0.1388(6) -0.2833(6) 0.4048(5) 0.051(8) Uiso 1 1 d D U . . .
C10_9 C 0.1082(6) -0.2750(6) 0.4100(5) 0.054(8) Uiso 1 1 d D U . . .
C11_9 C 0.1121(6) -0.2348(6) 0.4304(5) 0.058(8) Uiso 1 1 d D U . . .
N12_9 N 0.1449(6) -0.2159(6) 0.4376(6) 0.058(8) Uiso 1 1 d D U . . .
O13_9 O 0.1526(6) -0.1783(6) 0.4549(5) 0.065(7) Uiso 1 1 d D U . . .
B14_9 B 0.1936(8) -0.1653(6) 0.4707(5) 0.062(7) Uiso 1 1 d D U . . .
O15_9 O 0.1671(7) -0.2928(5) 0.3597(5) 0.041(6) Uiso 1 1 d D U . . .
N16_9 N 0.1781(7) -0.2569(5) 0.3801(5) 0.044(7) Uiso 1 1 d D U . . .
C17_9 C 0.1866(7) -0.2298(5) 0.3723(5) 0.050(8) Uiso 1 1 d D U . . .
C18_9 C 0.1972(7) -0.1915(5) 0.3973(5) 0.059(8) Uiso 1 1 d D U . . .
N19_9 N 0.1997(8) -0.1939(6) 0.4233(5) 0.066(8) Uiso 1 1 d D U . . .
O20_9 O 0.2077(8) -0.1618(6) 0.4483(5) 0.069(7) Uiso 1 1 d D U . . .
O21_9 O 0.2093(6) -0.3140(6) 0.3992(5) 0.057(7) Uiso 1 1 d D U . . .
N22_9 N 0.2139(7) -0.2821(6) 0.4240(5) 0.063(8) Uiso 1 1 d D U . . .
C23_9 C 0.2405(6) -0.2788(6) 0.4505(5) 0.059(8) Uiso 1 1 d D U . . .
C24_9 C 0.2413(6) -0.2433(6) 0.4755(5) 0.056(8) Uiso 1 1 d D U . . .
N25_9 N 0.2154(7) -0.2232(6) 0.4667(5) 0.057(8) Uiso 1 1 d D U . . .
O26_9 O 0.2146(7) -0.1892(6) 0.4862(5) 0.064(7) Uiso 1 1 d D U . . .
C27_9 C 0.2011(7) -0.1250(5) 0.4980(5) 0.056(7) Uiso 1 1 d D U . . .
C28_9 C 0.2173(8) -0.0913(6) 0.4989(6) 0.050(8) Uiso 1 1 d D U . . .
H28_9 H 0.2227 -0.0925 0.4814 0.060 Uiso 1 1 calc R U . . .
N29_9 N 0.2259(7) -0.0575(5) 0.5219(6) 0.052(8) Uiso 1 1 d D U . . .
C31_9 C 0.2016(9) -0.0866(7) 0.5487(5) 0.049(9) Uiso 1 1 d D U . . .
H31_9 H 0.1964 -0.0845 0.5664 0.059 Uiso 1 1 calc R U . . .
C30_9 C 0.2182(8) -0.0554(6) 0.5465(6) 0.055(9) Uiso 1 1 d D U . . .
H30_9 H 0.2243 -0.0316 0.5632 0.066 Uiso 1 1 calc R U . . .
C32_9 C 0.1930(8) -0.1210(6) 0.5240(5) 0.052(8) Uiso 1 1 d D U . . .
H32_9 H 0.1811 -0.1426 0.5249 0.062 Uiso 1 1 calc R U . . .
C10A_9 C 0.0717(7) -0.3026(8) 0.3970(9) 0.065(13) Uiso 1 1 d D U . . .
H10A_9 H 0.0712 -0.3243 0.3791 0.097 Uiso 1 1 calc R U . . .
H10B_9 H 0.0494 -0.2900 0.3904 0.097 Uiso 1 1 calc R U . . .
H10C_9 H 0.0706 -0.3115 0.4131 0.097 Uiso 1 1 calc R U . . .
C11A_9 C 0.0807(8) -0.2189(9) 0.4404(9) 0.073(13) Uiso 1 1 d D U . . .
H11A_9 H 0.0564 -0.2255 0.4220 0.110 Uiso 1 1 calc R U . . .
H11B_9 H 0.0875 -0.1912 0.4506 0.110 Uiso 1 1 calc R U . . .
H11C_9 H 0.0779 -0.2297 0.4550 0.110 Uiso 1 1 calc R U . . .
C17A_9 C 0.1853(11) -0.2363(8) 0.3403(6) 0.042(12) Uiso 1 1 d D U . . .
H17A_9 H 0.1868 -0.2630 0.3300 0.063 Uiso 1 1 calc R U . . .
H17B_9 H 0.2072 -0.2202 0.3421 0.063 Uiso 1 1 calc R U . . .
H17C_9 H 0.1611 -0.2300 0.3279 0.063 Uiso 1 1 calc R U . . .
C18A_9 C 0.2040(13) -0.1549(7) 0.3931(8) 0.068(13) Uiso 1 1 d D U . . .
H18A_9 H 0.2221 -0.1571 0.3828 0.102 Uiso 1 1 calc R U . . .
H18B_9 H 0.2149 -0.1341 0.4135 0.102 Uiso 1 1 calc R U . . .
H18C_9 H 0.1795 -0.1497 0.3802 0.102 Uiso 1 1 calc R U . . .
C23A_9 C 0.2660(10) -0.3083(9) 0.4549(8) 0.068(13) Uiso 1 1 d D U . . .
H23A_9 H 0.2518 -0.3335 0.4400 0.101 Uiso 1 1 calc R U . . .
H23B_9 H 0.2736 -0.3077 0.4762 0.101 Uiso 1 1 calc R U . . .
H23C_9 H 0.2890 -0.3029 0.4514 0.101 Uiso 1 1 calc R U . . .
C24A_9 C 0.2709(9) -0.2319(9) 0.5082(5) 0.054(12) Uiso 1 1 d D U . . .
H24A_9 H 0.2934 -0.2445 0.5079 0.081 Uiso 1 1 calc R U . . .
H24B_9 H 0.2599 -0.2395 0.5208 0.081 Uiso 1 1 calc R U . . .
H24C_9 H 0.2789 -0.2043 0.5171 0.081 Uiso 1 1 calc R U . . .
C1_10 C 0.1698(6) 0.2009(6) 0.3615(5) 0.052(7) Uiso 1 1 d D U . . .
C2_10 C 0.1410(7) 0.1850(6) 0.3317(5) 0.043(8) Uiso 1 1 d D U . . .
H2_10 H 0.1293 0.1596 0.3255 0.052 Uiso 1 1 calc R U . . .
N3_10 N 0.1279(7) 0.2012(7) 0.3107(5) 0.037(8) Uiso 1 1 d D U . . .
C4_10 C 0.1438(8) 0.2367(7) 0.3188(6) 0.040(8) Uiso 1 1 d D U . . .
H4_10 H 0.1353 0.2487 0.3041 0.048 Uiso 1 1 calc R U . . .
C5_10 C 0.1721(8) 0.2567(6) 0.3478(6) 0.045(8) Uiso 1 1 d D U . . .
H5_10 H 0.1827 0.2822 0.3533 0.055 Uiso 1 1 calc R U . . .
C6_10 C 0.1846(8) 0.2384(6) 0.3688(5) 0.049(8) Uiso 1 1 d D U . . .
H6_10 H 0.2040 0.2520 0.3889 0.059 Uiso 1 1 calc R U . . .
B7_10 B 0.1859(8) 0.1795(7) 0.3852(6) 0.083(7) Uiso 1 1 d D U . . .
O8_10 O 0.2270(7) 0.1839(8) 0.3929(6) 0.101(8) Uiso 1 1 d D U . . .
N9_10 N 0.2473(7) 0.1658(8) 0.4094(7) 0.120(9) Uiso 1 1 d D U . . .
C10_10 C 0.2804(7) 0.1559(7) 0.4111(6) 0.132(10) Uiso 1 1 d D U . . .
C11_10 C 0.2965(7) 0.1343(7) 0.4319(6) 0.138(10) Uiso 1 1 d D U . . .
N12_10 N 0.2735(8) 0.1256(8) 0.4432(7) 0.146(10) Uiso 1 1 d D U . . .
O13_10 O 0.2792(9) 0.1028(9) 0.4591(7) 0.152(9) Uiso 1 1 d D U . . .
B14_10 B 0.2573(9) 0.1076(9) 0.4781(6) 0.149(8) Uiso 1 1 d D U . . .
O15_10 O 0.1676(8) 0.1403(6) 0.3708(6) 0.086(8) Uiso 1 1 d D U . . .
N16_10 N 0.1787(8) 0.1209(6) 0.3893(6) 0.108(9) Uiso 1 1 d D U . . .
C17_10 C 0.1765(8) 0.0844(6) 0.3795(6) 0.138(10) Uiso 1 1 d D U . . .
C18_10 C 0.1972(8) 0.0697(7) 0.4045(6) 0.166(10) Uiso 1 1 d D U . . .
N19_10 N 0.2013(9) 0.0951(8) 0.4312(6) 0.182(10) Uiso 1 1 d D U . . .
O20_10 O 0.2178(9) 0.0916(9) 0.4592(7) 0.175(9) Uiso 1 1 d D U . . .
O21_10 O 0.1774(8) 0.1996(7) 0.4118(6) 0.099(8) Uiso 1 1 d D U . . .
N22_10 N 0.1942(9) 0.1868(7) 0.4345(5) 0.123(9) Uiso 1 1 d D U . . .
C23_10 C 0.2046(8) 0.2111(7) 0.4627(6) 0.150(10) Uiso 1 1 d D U . . .
C24_10 C 0.2234(8) 0.1932(7) 0.4859(6) 0.168(10) Uiso 1 1 d D U . . .
N25_10 N 0.2380(10) 0.1639(8) 0.4747(6) 0.171(10) Uiso 1 1 d D U . . .
O26_10 O 0.2597(10) 0.1471(8) 0.4931(6) 0.160(9) Uiso 1 1 d D U . . .
C27_10 C 0.2756(8) 0.0901(7) 0.5043(6) 0.115(9) Uiso 1 1 d D U . . .
C28_10 C 0.2613(8) 0.0552(7) 0.5027(7) 0.096(10) Uiso 1 1 d D U . . .
H28_10 H 0.2385 0.0416 0.4851 0.115 Uiso 1 1 calc R U . . .
N29_10 N 0.2764(10) 0.0389(7) 0.5235(8) 0.089(9) Uiso 1 1 d D U . . .
C30_10 C 0.3082(10) 0.0577(9) 0.5485(7) 0.092(10) Uiso 1 1 d D U . . .
H30_10 H 0.3193 0.0466 0.5635 0.110 Uiso 1 1 calc R U . . .
C31_10 C 0.3259(9) 0.0928(10) 0.5533(6) 0.099(10) Uiso 1 1 d D U . . .
H31_10 H 0.3488 0.1057 0.5712 0.119 Uiso 1 1 calc R U . . .
C32_10 C 0.3089(8) 0.1084(8) 0.5310(6) 0.109(10) Uiso 1 1 d D U . . .
H32_10 H 0.3204 0.1326 0.5340 0.131 Uiso 1 1 calc R U . . .
C10A_10 C 0.3032(11) 0.1651(14) 0.3944(11) 0.128(16) Uiso 1 1 d D U . . .
H10A_10 H 0.3214 0.1471 0.3926 0.192 Uiso 1 1 calc R U . . .
H10B_10 H 0.3175 0.1910 0.4063 0.192 Uiso 1 1 calc R U . . .
H10C_10 H 0.2856 0.1632 0.3736 0.192 Uiso 1 1 calc R U . . .
C11A_10 C 0.3361(9) 0.1231(14) 0.4389(11) 0.118(16) Uiso 1 1 d D U . . .
H11A_10 H 0.3405 0.1133 0.4196 0.177 Uiso 1 1 calc R U . . .
H11B_10 H 0.3380 0.1034 0.4478 0.177 Uiso 1 1 calc R U . . .
H11C_10 H 0.3556 0.1454 0.4538 0.177 Uiso 1 1 calc R U . . .
C17A_10 C 0.1583(15) 0.0577(9) 0.3462(6) 0.142(17) Uiso 1 1 d D U . . .
H17A_10 H 0.1676 0.0671 0.3335 0.213 Uiso 1 1 calc R U . . .
H17B_10 H 0.1302 0.0561 0.3387 0.213 Uiso 1 1 calc R U . . .
H17C_10 H 0.1652 0.0324 0.3446 0.213 Uiso 1 1 calc R U . . .
C18A_10 C 0.2124(17) 0.0325(10) 0.3997(10) 0.185(18) Uiso 1 1 d D U . . .
H18A_10 H 0.2113 0.0216 0.3784 0.278 Uiso 1 1 calc R U . . .
H18B_10 H 0.1967 0.0149 0.4030 0.278 Uiso 1 1 calc R U . . .
H18C_10 H 0.2392 0.0368 0.4146 0.278 Uiso 1 1 calc R U . . .
C23A_10 C 0.1996(18) 0.2523(8) 0.4709(10) 0.178(18) Uiso 1 1 d D U . . .
H23A_10 H 0.2143 0.2662 0.4932 0.266 Uiso 1 1 calc R U . . .
H23B_10 H 0.1722 0.2543 0.4658 0.266 Uiso 1 1 calc R U . . .
H23C_10 H 0.2089 0.2631 0.4589 0.266 Uiso 1 1 calc R U . . .
C24A_10 C 0.2264(18) 0.2096(14) 0.5190(7) 0.186(18) Uiso 1 1 d D U . . .
H24A_10 H 0.2530 0.2115 0.5333 0.280 Uiso 1 1 calc R U . . .
H24B_10 H 0.2092 0.1930 0.5220 0.280 Uiso 1 1 calc R U . . .
H24C_10 H 0.2188 0.2349 0.5232 0.280 Uiso 1 1 calc R U . . .
C1_11 C 0.0051(6) 0.1012(5) 0.1794(4) 0.023(7) Uiso 1 1 d D U . . .
C2_11 C 0.0324(6) 0.1195(6) 0.2097(4) 0.022(8) Uiso 1 1 d D U . . .
H2_11 H 0.0524 0.1058 0.2169 0.027 Uiso 1 1 calc R U . . .
N3_11 N 0.0337(7) 0.1538(6) 0.2296(4) 0.033(7) Uiso 1 1 d D U . . .
C4_11 C 0.0059(8) 0.1737(6) 0.2203(6) 0.029(8) Uiso 1 1 d D U . . .
H4_11 H 0.0066 0.1985 0.2340 0.035 Uiso 1 1 calc R U . . .
C5_11 C -0.0240(7) 0.1588(6) 0.1910(6) 0.024(8) Uiso 1 1 d D U . . .
H5_11 H -0.0439 0.1729 0.1847 0.029 Uiso 1 1 calc R U . . .
C6_11 C -0.0240(6) 0.1228(6) 0.1712(5) 0.027(8) Uiso 1 1 d D U . . .
H6_11 H -0.0447 0.1122 0.1513 0.032 Uiso 1 1 calc R U . . .
B7_11 B 0.0081(7) 0.0622(5) 0.1551(5) 0.027(6) Uiso 1 1 d D U . . .
O8_11 O 0.0335(6) 0.0730(5) 0.1414(5) 0.028(6) Uiso 1 1 d D U . . .
N9_11 N 0.0426(6) 0.0422(6) 0.1235(5) 0.025(7) Uiso 1 1 d D U . . .
C10_11 C 0.0756(6) 0.0454(5) 0.1217(5) 0.022(7) Uiso 1 1 d D U . . .
C11_11 C 0.0841(6) 0.0089(5) 0.1036(5) 0.022(7) Uiso 1 1 d D U . . .
N12_11 N 0.0558(6) -0.0186(5) 0.0923(5) 0.023(7) Uiso 1 1 d D U . . .
O13_11 O 0.0585(5) -0.0538(5) 0.0746(5) 0.020(6) Uiso 1 1 d D U . . .
B14_11 B 0.0199(7) -0.0771(6) 0.0571(5) 0.027(6) Uiso 1 1 d D U . . .
O15_11 O -0.0308(6) 0.0455(5) 0.1312(4) 0.025(6) Uiso 1 1 d D U . . .
N16_11 N -0.0298(6) 0.0184(6) 0.1058(4) 0.028(7) Uiso 1 1 d D U . . .
C17_11 C -0.0598(5) 0.0066(5) 0.0798(4) 0.030(7) Uiso 1 1 d D U . . .
C18_11 C -0.0535(6) -0.0229(5) 0.0539(4) 0.030(7) Uiso 1 1 d D U . . .
N19_11 N -0.0187(6) -0.0297(6) 0.0627(5) 0.028(7) Uiso 1 1 d D U . . .
O20_11 O -0.0092(6) -0.0573(5) 0.0422(4) 0.022(6) Uiso 1 1 d D U . . .
O21_11 O 0.0224(7) 0.0355(5) 0.1694(5) 0.036(6) Uiso 1 1 d D U . . .
N22_11 N 0.0194(7) 0.0007(5) 0.1492(5) 0.040(7) Uiso 1 1 d D U . . .
C23_11 C 0.0191(7) -0.0296(5) 0.1557(5) 0.042(8) Uiso 1 1 d D U . . .
C24_11 C 0.0154(7) -0.0653(5) 0.1294(5) 0.044(8) Uiso 1 1 d D U . . .
N25_11 N 0.0123(7) -0.0606(6) 0.1042(5) 0.032(7) Uiso 1 1 d D U . . .
O26_11 O 0.0095(7) -0.0893(5) 0.0788(5) 0.035(6) Uiso 1 1 d D U . . .
C27_11 C 0.0225(6) -0.1139(5) 0.0304(4) 0.033(7) Uiso 1 1 d D U . . .
C28_11 C 0.0098(7) -0.1513(5) 0.0248(5) 0.032(8) Uiso 1 1 d D U . . .
H28_11 H 0.0002 -0.1548 0.0391 0.038 Uiso 1 1 calc R U . . .
N29_11 N 0.0093(7) -0.1826(5) 0.0020(6) 0.033(7) Uiso 1 1 d D U . . .
C30_11 C 0.0238(8) -0.1789(6) -0.0178(5) 0.031(8) Uiso 1 1 d D U . . .
H30_11 H 0.0240 -0.2008 -0.0342 0.038 Uiso 1 1 calc R U . . .
C31_11 C 0.0386(8) -0.1435(7) -0.0149(5) 0.035(8) Uiso 1 1 d D U . . .
H31_11 H 0.0493 -0.1410 -0.0288 0.042 Uiso 1 1 calc R U . . .
C32_11 C 0.0372(7) -0.1121(6) 0.0089(5) 0.033(8) Uiso 1 1 d D U . . .
H32_11 H 0.0469 -0.0878 0.0107 0.039 Uiso 1 1 calc R U . . .
C10A_11 C 0.1036(8) 0.0816(6) 0.1373(8) 0.028(11) Uiso 1 1 d D U . . .
H10A_11 H 0.1037 0.0918 0.1216 0.042 Uiso 1 1 calc R U . . .
H10B_11 H 0.1295 0.0767 0.1477 0.042 Uiso 1 1 calc R U . . .
H10C_11 H 0.0960 0.1001 0.1526 0.042 Uiso 1 1 calc R U . . .
C11A_11 C 0.1210(7) 0.0047(8) 0.0987(8) 0.036(11) Uiso 1 1 d D U . . .
H11A_11 H 0.1157 -0.0009 0.0767 0.053 Uiso 1 1 calc R U . . .
H11B_11 H 0.1321 -0.0161 0.1046 0.053 Uiso 1 1 calc R U . . .
H11C_11 H 0.1393 0.0284 0.1116 0.053 Uiso 1 1 calc R U . . .
C17A_11 C -0.0976(6) 0.0211(9) 0.0756(7) 0.022(10) Uiso 1 1 d D U . . .
H17A_11 H -0.1112 0.0183 0.0537 0.033 Uiso 1 1 calc R U . . .
H17B_11 H -0.0928 0.0480 0.0890 0.033 Uiso 1 1 calc R U . . .
H17C_11 H -0.1134 0.0065 0.0812 0.033 Uiso 1 1 calc R U . . .
C18A_11 C -0.0846(7) -0.0429(9) 0.0221(5) 0.039(11) Uiso 1 1 d D U . . .
H18A_11 H -0.0922 -0.0249 0.0115 0.059 Uiso 1 1 calc R U . . .
H18B_11 H -0.1070 -0.0534 0.0240 0.059 Uiso 1 1 calc R U . . .
H18C_11 H -0.0749 -0.0636 0.0099 0.059 Uiso 1 1 calc R U . . .
C23A_11 C 0.0220(12) -0.0290(9) 0.1868(6) 0.054(12) Uiso 1 1 d D U . . .
H23A_11 H -0.0014 -0.0438 0.1841 0.081 Uiso 1 1 calc R U . . .
H23B_11 H 0.0246 -0.0027 0.2007 0.081 Uiso 1 1 calc R U . . .
H23C_11 H 0.0446 -0.0401 0.1958 0.081 Uiso 1 1 calc R U . . .
C24A_11 C 0.0154(12) -0.1035(7) 0.1323(8) 0.056(12) Uiso 1 1 d D U . . .
H24A_11 H 0.0045 -0.1235 0.1115 0.084 Uiso 1 1 calc R U . . .
H24B_11 H -0.0001 -0.1053 0.1440 0.084 Uiso 1 1 calc R U . . .
H24C_11 H 0.0420 -0.1066 0.1434 0.084 Uiso 1 1 calc R U . . .
C1_12 C 0.1513(6) -0.4179(6) 0.1674(4) 0.052(7) Uiso 1 1 d D U . . .
C2_12 C 0.1515(7) -0.4106(7) 0.1969(5) 0.040(8) Uiso 1 1 d D U . . .
H2_12 H 0.1345 -0.3943 0.2025 0.048 Uiso 1 1 calc R U . . .
N3_12 N 0.1731(7) -0.4242(7) 0.2180(4) 0.035(7) Uiso 1 1 d D U . . .
C4_12 C 0.1973(7) -0.4468(7) 0.2102(6) 0.036(8) Uiso 1 1 d D U . . .
H4_12 H 0.2125 -0.4574 0.2246 0.043 Uiso 1 1 calc R U . . .
C5_12 C 0.2014(7) -0.4556(7) 0.1823(6) 0.040(8) Uiso 1 1 d D U . . .
H5_12 H 0.2195 -0.4712 0.1777 0.048 Uiso 1 1 calc R U . . .
C6_12 C 0.1781(7) -0.4409(7) 0.1610(5) 0.046(8) Uiso 1 1 d D U . . .
H6_12 H 0.1805 -0.4466 0.1416 0.055 Uiso 1 1 calc R U . . .
B7_12 B 0.1223(7) -0.4035(8) 0.1420(5) 0.070(7) Uiso 1 1 d D U . . .
O8_12 O 0.1007(7) -0.4369(6) 0.1144(5) 0.071(7) Uiso 1 1 d D U . . .
N9_12 N 0.0709(7) -0.4275(6) 0.0942(5) 0.068(8) Uiso 1 1 d D U . . .
C10_12 C 0.0432(6) -0.4533(6) 0.0722(5) 0.064(8) Uiso 1 1 d D U . . .
C11_12 C 0.0123(6) -0.4379(6) 0.0527(5) 0.067(8) Uiso 1 1 d D U . . .
N12_12 N 0.0187(7) -0.4013(6) 0.0617(6) 0.071(8) Uiso 1 1 d D U . . .
O13_12 O -0.0046(7) -0.3835(6) 0.0454(6) 0.069(7) Uiso 1 1 d D U . . .
B14_12 B 0.0122(7) -0.3462(7) 0.0506(5) 0.061(6) Uiso 1 1 d D U . . .
O15_12 O 0.0967(7) -0.3841(7) 0.1556(5) 0.072(7) Uiso 1 1 d D U . . .
N16_12 N 0.0748(7) -0.3650(7) 0.1391(5) 0.068(8) Uiso 1 1 d D U . . .
C17_12 C 0.0615(7) -0.3365(6) 0.1528(5) 0.065(8) Uiso 1 1 d D U . . .
C18_12 C 0.0393(7) -0.3180(6) 0.1311(5) 0.064(8) Uiso 1 1 d D U . . .
N19_12 N 0.0400(7) -0.3340(7) 0.1039(5) 0.066(8) Uiso 1 1 d D U . . .
O20_12 O 0.0196(7) -0.3202(6) 0.0818(5) 0.066(7) Uiso 1 1 d D U . . .
O21_12 O 0.1445(7) -0.3784(7) 0.1357(6) 0.085(8) Uiso 1 1 d D U . . .
N22_12 N 0.1239(7) -0.3697(7) 0.1115(6) 0.085(8) Uiso 1 1 d D U . . .
C23_12 C 0.1393(6) -0.3622(7) 0.0943(5) 0.086(9) Uiso 1 1 d D U . . .
C24_12 C 0.1111(6) -0.3505(6) 0.0699(5) 0.076(8) Uiso 1 1 d D U . . .
N25_12 N 0.0759(6) -0.3562(7) 0.0667(6) 0.070(8) Uiso 1 1 d D U . . .
O26_12 O 0.0472(6) -0.3480(7) 0.0453(5) 0.068(7) Uiso 1 1 d D U . . .
C27_12 C -0.0163(6) -0.3323(6) 0.0247(5) 0.047(7) Uiso 1 1 d D U . . .
C28_12 C -0.0082(7) -0.2982(6) 0.0218(5) 0.032(8) Uiso 1 1 d D U . . .
H28_12 H 0.0160 -0.2831 0.0360 0.038 Uiso 1 1 calc R U . . .
N29_12 N -0.0307(7) -0.2844(6) 0.0013(6) 0.024(7) Uiso 1 1 d D U . . .
C30_12 C -0.0651(7) -0.3045(7) -0.0187(6) 0.036(8) Uiso 1 1 d D U . . .
H30_12 H -0.0817 -0.2950 -0.0333 0.043 Uiso 1 1 calc R U . . .
C31_12 C -0.0773(6) -0.3392(7) -0.0187(6) 0.052(9) Uiso 1 1 d D U . . .
H31_12 H -0.1020 -0.3535 -0.0331 0.063 Uiso 1 1 calc R U . . .
C32_12 C -0.0524(7) -0.3523(6) 0.0028(6) 0.049(8) Uiso 1 1 d D U . . .
H32_12 H -0.0603 -0.3763 0.0027 0.059 Uiso 1 1 calc R U . . .
C10A_12 C 0.0412(11) -0.4947(6) 0.0669(9) 0.083(14) Uiso 1 1 d D U . . .
H10A_12 H 0.0147 -0.5076 0.0537 0.124 Uiso 1 1 calc R U . . .
H10B_12 H 0.0493 -0.4979 0.0870 0.124 Uiso 1 1 calc R U . . .
H10C_12 H 0.0584 -0.5057 0.0566 0.124 Uiso 1 1 calc R U . . .
C11A_12 C -0.0223(9) -0.4627(8) 0.0250(8) 0.079(14) Uiso 1 1 d D U . . .
H11A_12 H -0.0416 -0.4470 0.0183 0.118 Uiso 1 1 calc R U . . .
H11B_12 H -0.0334 -0.4812 0.0306 0.118 Uiso 1 1 calc R U . . .
H11C_12 H -0.0145 -0.4761 0.0079 0.118 Uiso 1 1 calc R U . . .
C17A_12 C 0.0679(12) -0.3232(10) 0.1866(5) 0.058(13) Uiso 1 1 d D U . . .
H17A_12 H 0.0596 -0.2984 0.1928 0.087 Uiso 1 1 calc R U . . .
H17B_12 H 0.0954 -0.3209 0.1993 0.087 Uiso 1 1 calc R U . . .
H17C_12 H 0.0530 -0.3416 0.1898 0.087 Uiso 1 1 calc R U . . .
C18A_12 C 0.0182(11) -0.2855(9) 0.1394(8) 0.072(13) Uiso 1 1 d D U . . .
H18A_12 H -0.0041 -0.2869 0.1207 0.108 Uiso 1 1 calc R U . . .
H18B_12 H 0.0354 -0.2614 0.1474 0.108 Uiso 1 1 calc R U . . .
H18C_12 H 0.0094 -0.2868 0.1553 0.108 Uiso 1 1 calc R U . . .
C23A_12 C 0.1806(7) -0.3643(13) 0.0985(10) 0.101(15) Uiso 1 1 d D U . . .
H23A_12 H 0.1844 -0.3615 0.0808 0.151 Uiso 1 1 calc R U . . .
H23B_12 H 0.1868 -0.3890 0.0996 0.151 Uiso 1 1 calc R U . . .
H23C_12 H 0.1975 -0.3439 0.1178 0.151 Uiso 1 1 calc R U . . .
C24A_12 C 0.1250(10) -0.3341(11) 0.0513(9) 0.075(13) Uiso 1 1 d D U . . .
H24A_12 H 0.1531 -0.3323 0.0586 0.112 Uiso 1 1 calc R U . . .
H24B_12 H 0.1179 -0.3087 0.0539 0.112 Uiso 1 1 calc R U . . .
H24C_12 H 0.1130 -0.3506 0.0292 0.112 Uiso 1 1 calc R U . . .
B1_51 B 0.1446(6) -0.1852(6) 0.2328(5) 0.091(6) Uiso 1 1 d D U . . .
C2_51 C 0.1097(6) -0.2077(7) 0.2361(6) 0.095(6) Uiso 1 1 d D U . . .
C7_51 C 0.1171(8) -0.2309(8) 0.2536(7) 0.098(7) Uiso 1 1 d D U . . .
H7_51 H 0.1431 -0.2336 0.2638 0.117 Uiso 1 1 calc R U . . .
C3_51 C 0.0708(7) -0.2051(9) 0.2220(7) 0.101(7) Uiso 1 1 d D U . . .
H3_51 H 0.0640 -0.1896 0.2098 0.121 Uiso 1 1 calc R U . . .
C6_51 C 0.0885(10) -0.2501(9) 0.2569(8) 0.103(7) Uiso 1 1 d D U . . .
H6_51 H 0.0950 -0.2656 0.2690 0.124 Uiso 1 1 calc R U . . .
C4_51 C 0.0418(7) -0.2241(10) 0.2250(8) 0.104(7) Uiso 1 1 d D U . . .
H4_51 H 0.0157 -0.2215 0.2149 0.125 Uiso 1 1 calc R U . . .
C5_51 C 0.0503(9) -0.2468(9) 0.2424(9) 0.103(7) Uiso 1 1 d D U . . .
H5_51 H 0.0303 -0.2598 0.2444 0.124 Uiso 1 1 calc R U . . .
C8_51 C 0.1855(6) -0.1802(7) 0.2625(5) 0.091(6) Uiso 1 1 d D U . . .
C9_51 C 0.1896(8) -0.1637(9) 0.2936(5) 0.087(7) Uiso 1 1 d D U . . .
H9_51 H 0.1674 -0.1573 0.2977 0.105 Uiso 1 1 calc R U . . .
C10_51 C 0.2246(10) -0.1565(9) 0.3186(5) 0.091(7) Uiso 1 1 d D U . . .
H10_51 H 0.2260 -0.1452 0.3393 0.110 Uiso 1 1 calc R U . . .
C11_51 C 0.2574(8) -0.1655(9) 0.3135(7) 0.090(7) Uiso 1 1 d D U . . .
H11_51 H 0.2815 -0.1606 0.3305 0.108 Uiso 1 1 calc R U . . .
C12_51 C 0.2546(7) -0.1820(9) 0.2832(8) 0.091(7) Uiso 1 1 d D U . . .
H12_51 H 0.2770 -0.1882 0.2793 0.110 Uiso 1 1 calc R U . . .
C13_51 C 0.2193(7) -0.1894(9) 0.2584(6) 0.089(7) Uiso 1 1 d D U . . .
H13_51 H 0.2180 -0.2013 0.2378 0.107 Uiso 1 1 calc R U . . .
C14_51 C 0.1494(7) -0.2103(6) 0.2003(5) 0.086(6) Uiso 1 1 d D U . . .
C19_51 C 0.1678(9) -0.1945(7) 0.1862(6) 0.085(7) Uiso 1 1 d D U . . .
H19_51 H 0.1759 -0.1678 0.1948 0.103 Uiso 1 1 calc R U . . .
C15_51 C 0.1375(9) -0.2496(7) 0.1856(6) 0.083(7) Uiso 1 1 d D U . . .
H15_51 H 0.1245 -0.2618 0.1940 0.099 Uiso 1 1 calc R U . . .
C18_51 C 0.1748(9) -0.2160(9) 0.1605(7) 0.084(7) Uiso 1 1 d D U . . .
H18_51 H 0.1880 -0.2040 0.1522 0.101 Uiso 1 1 calc R U . . .
C16_51 C 0.1437(10) -0.2716(7) 0.1596(7) 0.086(7) Uiso 1 1 d D U . . .
H16_51 H 0.1350 -0.2982 0.1505 0.103 Uiso 1 1 calc R U . . .
C17_51 C 0.1627(10) -0.2549(9) 0.1467(6) 0.085(7) Uiso 1 1 d D U . . .
H17_51 H 0.1672 -0.2698 0.1289 0.102 Uiso 1 1 calc R U . . .
C20_51 C 0.1356(7) -0.1431(6) 0.2320(6) 0.098(7) Uiso 1 1 d D U . . .
C25_51 C 0.1527(10) -0.1092(7) 0.2575(6) 0.105(8) Uiso 1 1 d D U . . .
H25_51 H 0.1712 -0.1103 0.2762 0.126 Uiso 1 1 calc R U . . .
C21_51 C 0.1094(9) -0.1391(8) 0.2050(6) 0.109(10) Uiso 1 1 d D U . . .
H21_51 H 0.0972 -0.1613 0.1869 0.131 Uiso 1 1 calc R U . . .
C24_51 C 0.1442(11) -0.0740(7) 0.2568(9) 0.124(10) Uiso 1 1 d D U . . .
H24_51 H 0.1564 -0.0517 0.2749 0.148 Uiso 1 1 calc R U . . .
C22_51 C 0.1008(11) -0.1042(10) 0.2038(8) 0.119(11) Uiso 1 1 d D U . . .
H22_51 H 0.0828 -0.1028 0.1850 0.142 Uiso 1 1 calc R U . . .
C23_51 C 0.1181(12) -0.0714(8) 0.2297(10) 0.126(11) Uiso 1 1 d D U . . .
H23_51 H 0.1120 -0.0474 0.2290 0.151 Uiso 1 1 calc R U . . .
B1_81 B 0.0885(13) 0.0720(12) 0.2747(11) 0.186(14) Uiso 1 1 d D U . . .
F2_81 F 0.1063(10) 0.0959(9) 0.2674(8) 0.148(13) Uiso 1 1 d D U . . .
F3_81 F 0.0901(14) 0.0892(12) 0.3045(9) 0.219(17) Uiso 1 1 d D U . . .
F4_81 F 0.0506(11) 0.0664(12) 0.2561(10) 0.203(16) Uiso 1 1 d D U . . .
F5_81 F 0.1026(12) 0.0380(10) 0.2702(10) 0.197(16) Uiso 1 1 d D U . . .
C1_21 C 0.5598(5) 0.1130(5) 0.2813(4) 0.014(6) Uiso 1 1 d D U . . .
C2_21 C 0.5854(6) 0.1035(6) 0.2667(5) 0.015(7) Uiso 1 1 d D U . . .
H2_21 H 0.5807 0.1100 0.2490 0.019 Uiso 1 1 calc R U . . .
N3_21 N 0.6160(6) 0.0863(6) 0.2751(5) 0.021(7) Uiso 1 1 d D U . . .
C4_21 C 0.6235(6) 0.0772(7) 0.3001(6) 0.021(8) Uiso 1 1 d D U . . .
H4_21 H 0.6452 0.0651 0.3065 0.026 Uiso 1 1 calc R U . . .
C5_21 C 0.6006(7) 0.0850(7) 0.3170(5) 0.019(8) Uiso 1 1 d D U . . .
H5_21 H 0.6061 0.0782 0.3347 0.023 Uiso 1 1 calc R U . . .
C6_21 C 0.5693(6) 0.1029(7) 0.3073(5) 0.016(7) Uiso 1 1 d D U . . .
H6_21 H 0.5535 0.1085 0.3189 0.019 Uiso 1 1 calc R U . . .
B7_21 B 0.5227(6) 0.1324(6) 0.2697(5) 0.017(6) Uiso 1 1 d D U . . .
O8_21 O 0.4912(5) 0.1125(5) 0.2723(5) 0.021(6) Uiso 1 1 d D U . . .
N9_21 N 0.4563(5) 0.1224(5) 0.2580(5) 0.023(7) Uiso 1 1 d D U . . .
C10_21 C 0.4256(5) 0.0981(5) 0.2480(5) 0.026(7) Uiso 1 1 d D U . . .
C11_21 C 0.3902(5) 0.1103(5) 0.2303(5) 0.024(7) Uiso 1 1 d D U . . .
N12_21 N 0.3977(6) 0.1416(5) 0.2271(5) 0.023(7) Uiso 1 1 d D U . . .
O13_21 O 0.3685(6) 0.1577(5) 0.2134(5) 0.034(6) Uiso 1 1 d D U . . .
B14_21 B 0.3811(6) 0.1983(7) 0.2217(6) 0.032(6) Uiso 1 1 d D U . . .
O15_21 O 0.5131(6) 0.1252(6) 0.2368(4) 0.022(6) Uiso 1 1 d D U . . .
N16_21 N 0.4859(6) 0.1451(6) 0.2258(5) 0.020(7) Uiso 1 1 d D U . . .
C17_21 C 0.4845(6) 0.1555(6) 0.2033(4) 0.029(7) Uiso 1 1 d D U . . .
C18_21 C 0.4533(6) 0.1778(6) 0.1942(5) 0.034(7) Uiso 1 1 d D U . . .
N19_21 N 0.4362(6) 0.1855(6) 0.2133(5) 0.031(7) Uiso 1 1 d D U . . .
O20_21 O 0.4062(6) 0.2049(6) 0.2073(5) 0.033(6) Uiso 1 1 d D U . . .
O21_21 O 0.5315(5) 0.1729(5) 0.2876(4) 0.012(6) Uiso 1 1 d D U . . .
N22_21 N 0.4993(6) 0.1888(5) 0.2831(5) 0.017(7) Uiso 1 1 d D U . . .
C23_21 C 0.4983(5) 0.2211(5) 0.3030(4) 0.014(7) Uiso 1 1 d D U . . .
C24_21 C 0.4598(5) 0.2334(5) 0.2938(4) 0.020(7) Uiso 1 1 d D U . . .
N25_21 N 0.4344(6) 0.2092(5) 0.2682(4) 0.025(7) Uiso 1 1 d D U . . .
O26_21 O 0.3992(6) 0.2174(5) 0.2559(4) 0.028(6) Uiso 1 1 d D U . . .
C27_21 C 0.3438(5) 0.2175(5) 0.2111(5) 0.030(7) Uiso 1 1 d D U . . .
C28_21 C 0.3433(6) 0.2562(5) 0.2240(6) 0.034(8) Uiso 1 1 d D U . . .
H28_21 H 0.3672 0.2716 0.2389 0.041 Uiso 1 1 calc R U . . .
N29_21 N 0.3128(7) 0.2739(5) 0.2175(6) 0.031(7) Uiso 1 1 d D U . . .
C30_21 C 0.2790(7) 0.2531(7) 0.1964(6) 0.038(8) Uiso 1 1 d D U . . .
H30_21 H 0.2569 0.2652 0.1919 0.046 Uiso 1 1 calc R U . . .
C31_21 C 0.2752(6) 0.2143(7) 0.1809(6) 0.041(8) Uiso 1 1 d D U . . .
H31_21 H 0.2512 0.1998 0.1655 0.050 Uiso 1 1 calc R U . . .
C32_21 C 0.3078(6) 0.1973(6) 0.1889(6) 0.038(8) Uiso 1 1 d D U . . .
H32_21 H 0.3056 0.1707 0.1786 0.045 Uiso 1 1 calc R U . . .
C10A_21 C 0.4254(8) 0.0606(6) 0.2521(8) 0.015(10) Uiso 1 1 d D U . . .
H10A_21 H 0.4009 0.0440 0.2373 0.023 Uiso 1 1 calc R U . . .
H10B_21 H 0.4284 0.0647 0.2734 0.023 Uiso 1 1 calc R U . . .
H10C_21 H 0.4468 0.0486 0.2481 0.023 Uiso 1 1 calc R U . . .
C11A_21 C 0.3505(6) 0.0888(8) 0.2180(8) 0.025(11) Uiso 1 1 d D U . . .
H11A_21 H 0.3441 0.0702 0.1969 0.037 Uiso 1 1 calc R U . . .
H11B_21 H 0.3318 0.1065 0.2175 0.037 Uiso 1 1 calc R U . . .
H11C_21 H 0.3496 0.0756 0.2317 0.037 Uiso 1 1 calc R U . . .
C17A_21 C 0.5118(8) 0.1461(9) 0.1872(7) 0.028(11) Uiso 1 1 d D U . . .
H17A_21 H 0.5067 0.1189 0.1749 0.043 Uiso 1 1 calc R U . . .
H17B_21 H 0.5384 0.1531 0.2029 0.043 Uiso 1 1 calc R U . . .
H17C_21 H 0.5082 0.1604 0.1735 0.043 Uiso 1 1 calc R U . . .
C18A_21 C 0.4426(11) 0.1901(10) 0.1668(7) 0.056(12) Uiso 1 1 d D U . . .
H18A_21 H 0.4438 0.1695 0.1489 0.084 Uiso 1 1 calc R U . . .
H18B_21 H 0.4606 0.2126 0.1722 0.084 Uiso 1 1 calc R U . . .
H18C_21 H 0.4163 0.1963 0.1615 0.084 Uiso 1 1 calc R U . . .
C23A_21 C 0.5324(8) 0.2437(8) 0.3321(6) 0.047(12) Uiso 1 1 d D U . . .
H23A_21 H 0.5539 0.2291 0.3343 0.071 Uiso 1 1 calc R U . . .
H23B_21 H 0.5257 0.2491 0.3502 0.071 Uiso 1 1 calc R U . . .
H23C_21 H 0.5402 0.2676 0.3307 0.071 Uiso 1 1 calc R U . . .
C24A_21 C 0.4520(9) 0.2707(7) 0.3122(7) 0.048(12) Uiso 1 1 d D U . . .
H24A_21 H 0.4499 0.2882 0.3011 0.072 Uiso 1 1 calc R U . . .
H24B_21 H 0.4731 0.2816 0.3328 0.072 Uiso 1 1 calc R U . . .
H24C_21 H 0.4278 0.2668 0.3145 0.072 Uiso 1 1 calc R U . . .
C1_22 C 0.3500(6) 0.4529(5) 0.2684(5) 0.034(7) Uiso 1 1 d D U . . .
C2_22 C 0.3421(7) 0.4136(5) 0.2547(5) 0.026(8) Uiso 1 1 d D U . . .
H2_22 H 0.3498 0.4022 0.2378 0.032 Uiso 1 1 calc R U . . .
N3_22 N 0.3251(7) 0.3900(5) 0.2625(6) 0.026(7) Uiso 1 1 d D U . . .
C4_22 C 0.3148(8) 0.4048(7) 0.2864(6) 0.037(8) Uiso 1 1 d D U . . .
H4_22 H 0.3032 0.3884 0.2927 0.045 Uiso 1 1 calc R U . . .
C5_22 C 0.3207(8) 0.4436(7) 0.3023(6) 0.041(8) Uiso 1 1 d D U . . .
H5_22 H 0.3130 0.4540 0.3192 0.049 Uiso 1 1 calc R U . . .
C6_22 C 0.3381(7) 0.4670(6) 0.2930(5) 0.037(8) Uiso 1 1 d D U . . .
H6_22 H 0.3421 0.4937 0.3038 0.044 Uiso 1 1 calc R U . . .
B7_22 B 0.3696(7) 0.4790(6) 0.2567(6) 0.033(6) Uiso 1 1 d D U . . .
O8_22 O 0.3631(6) 0.4559(6) 0.2249(5) 0.040(6) Uiso 1 1 d D U . . .
N9_22 N 0.3818(7) 0.4736(6) 0.2135(5) 0.042(7) Uiso 1 1 d D U . . .
C10_22 C 0.3906(6) 0.4537(6) 0.1908(5) 0.048(8) Uiso 1 1 d D U . . .
C11_22 C 0.4126(6) 0.4767(6) 0.1815(5) 0.050(8) Uiso 1 1 d D U . . .
N12_22 N 0.4248(7) 0.5112(5) 0.2010(5) 0.045(7) Uiso 1 1 d D U . . .
O13_22 O 0.4425(6) 0.5357(5) 0.1945(5) 0.038(6) Uiso 1 1 d D U . . .
B14_22 B 0.4386(7) 0.5749(6) 0.2097(6) 0.036(6) Uiso 1 1 d D U . . .
O15_22 O 0.4103(6) 0.4883(6) 0.2759(5) 0.032(6) Uiso 1 1 d D U . . .
N16_22 N 0.4278(6) 0.5149(6) 0.2706(5) 0.032(7) Uiso 1 1 d D U . . .
C17_22 C 0.4592(6) 0.5370(6) 0.2915(5) 0.033(7) Uiso 1 1 d D U . . .
C18_22 C 0.4731(6) 0.5659(5) 0.2820(4) 0.032(7) Uiso 1 1 d D U . . .
N19_22 N 0.4489(6) 0.5643(6) 0.2553(4) 0.027(7) Uiso 1 1 d D U . . .
O20_22 O 0.4589(6) 0.5886(5) 0.2433(4) 0.030(6) Uiso 1 1 d D U . . .
O21_22 O 0.3499(6) 0.5123(6) 0.2583(5) 0.041(6) Uiso 1 1 d D U . . .
N22_22 N 0.3593(6) 0.5327(6) 0.2441(5) 0.038(7) Uiso 1 1 d D U . . .
C23_22 C 0.3362(6) 0.5542(6) 0.2336(5) 0.035(8) Uiso 1 1 d D U . . .
C24_22 C 0.3504(6) 0.5726(6) 0.2166(5) 0.039(8) Uiso 1 1 d D U . . .
N25_22 N 0.3814(6) 0.5613(6) 0.2135(5) 0.040(7) Uiso 1 1 d D U . . .
O26_22 O 0.3984(6) 0.5783(6) 0.2007(5) 0.035(6) Uiso 1 1 d D U . . .
C27_22 C 0.4573(6) 0.5998(6) 0.1967(5) 0.042(7) Uiso 1 1 d D U . . .
C28_22 C 0.4969(6) 0.6096(7) 0.2072(6) 0.040(8) Uiso 1 1 d D U . . .
H28_22 H 0.5125 0.5986 0.2211 0.048 Uiso 1 1 calc R U . . .
N29_22 N 0.5153(6) 0.6327(7) 0.1999(6) 0.044(8) Uiso 1 1 d D U . . .
C30_22 C 0.4936(8) 0.6472(7) 0.1795(7) 0.050(9) Uiso 1 1 d D U . . .
H30_22 H 0.5060 0.6636 0.1737 0.060 Uiso 1 1 calc R U . . .
C31_22 C 0.4538(8) 0.6394(7) 0.1664(6) 0.052(9) Uiso 1 1 d D U . . .
H31_22 H 0.4390 0.6498 0.1517 0.062 Uiso 1 1 calc R U . . .
C32_22 C 0.4361(6) 0.6158(7) 0.1755(6) 0.049(8) Uiso 1 1 d D U . . .
H32_22 H 0.4088 0.6104 0.1669 0.059 Uiso 1 1 calc R U . . .
C10A_22 C 0.3805(12) 0.4114(6) 0.1752(8) 0.063(13) Uiso 1 1 d D U . . .
H10A_22 H 0.3534 0.4037 0.1706 0.095 Uiso 1 1 calc R U . . .
H10B_22 H 0.3970 0.3996 0.1891 0.095 Uiso 1 1 calc R U . . .
H10C_22 H 0.3846 0.4032 0.1558 0.095 Uiso 1 1 calc R U . . .
C11A_22 C 0.4187(12) 0.4608(9) 0.1517(7) 0.081(14) Uiso 1 1 d D U . . .
H11A_22 H 0.4141 0.4330 0.1440 0.121 Uiso 1 1 calc R U . . .
H11B_22 H 0.4453 0.4695 0.1555 0.121 Uiso 1 1 calc R U . . .
H11C_22 H 0.4007 0.4694 0.1360 0.121 Uiso 1 1 calc R U . . .
C17A_22 C 0.4799(9) 0.5342(10) 0.3227(6) 0.053(12) Uiso 1 1 d D U . . .
H17A_22 H 0.4747 0.5079 0.3210 0.079 Uiso 1 1 calc R U . . .
H17B_22 H 0.4708 0.5511 0.3379 0.079 Uiso 1 1 calc R U . . .
H17C_22 H 0.5077 0.5416 0.3297 0.079 Uiso 1 1 calc R U . . .
C18A_22 C 0.5107(7) 0.5924(8) 0.3006(7) 0.030(11) Uiso 1 1 d D U . . .
H18A_22 H 0.5250 0.5906 0.2873 0.045 Uiso 1 1 calc R U . . .
H18B_22 H 0.5260 0.5855 0.3183 0.045 Uiso 1 1 calc R U . . .
H18C_22 H 0.5058 0.6185 0.3083 0.045 Uiso 1 1 calc R U . . .
C23A_22 C 0.2987(8) 0.5584(10) 0.2376(9) 0.063(13) Uiso 1 1 d D U . . .
H23A_22 H 0.2921 0.5835 0.2381 0.094 Uiso 1 1 calc R U . . .
H23B_22 H 0.3013 0.5559 0.2572 0.094 Uiso 1 1 calc R U . . .
H23C_22 H 0.2783 0.5386 0.2201 0.094 Uiso 1 1 calc R U . . .
C24A_22 C 0.3314(9) 0.6023(9) 0.2054(9) 0.052(12) Uiso 1 1 d D U . . .
H24A_22 H 0.3121 0.5902 0.1840 0.078 Uiso 1 1 calc R U . . .
H24B_22 H 0.3509 0.6201 0.2059 0.078 Uiso 1 1 calc R U . . .
H24C_22 H 0.3188 0.6161 0.2190 0.078 Uiso 1 1 calc R U . . .
C1_23 C 0.6970(6) 0.6431(6) 0.2510(5) 0.058(7) Uiso 1 1 d D U . . .
C2_23 C 0.6571(6) 0.6380(7) 0.2361(6) 0.058(9) Uiso 1 1 d D U . . .
H2_23 H 0.6453 0.6152 0.2184 0.070 Uiso 1 1 calc R U . . .
N3_23 N 0.6338(6) 0.6617(8) 0.2439(7) 0.065(8) Uiso 1 1 d D U . . .
C4_23 C 0.6501(9) 0.6936(8) 0.2688(7) 0.070(9) Uiso 1 1 d D U . . .
H4_23 H 0.6340 0.7111 0.2747 0.083 Uiso 1 1 calc R U . . .
C5_23 C 0.6894(9) 0.7024(6) 0.2865(6) 0.070(9) Uiso 1 1 d D U . . .
H5_23 H 0.7002 0.7250 0.3045 0.084 Uiso 1 1 calc R U . . .
C6_23 C 0.7122(7) 0.6768(7) 0.2769(6) 0.062(9) Uiso 1 1 d D U . . .
H6_23 H 0.7394 0.6826 0.2884 0.075 Uiso 1 1 calc R U . . .
B7_23 B 0.7231(7) 0.6133(7) 0.2399(6) 0.057(6) Uiso 1 1 d D U . . .
O8_23 O 0.7033(7) 0.5896(6) 0.2078(5) 0.060(7) Uiso 1 1 d D U . . .
N9_23 N 0.7207(6) 0.5605(6) 0.1985(5) 0.060(8) Uiso 1 1 d D U . . .
C10_23 C 0.7026(6) 0.5315(6) 0.1733(5) 0.060(8) Uiso 1 1 d D U . . .
C11_23 C 0.7265(6) 0.5015(6) 0.1667(5) 0.058(8) Uiso 1 1 d D U . . .
N12_23 N 0.7601(6) 0.5086(6) 0.1890(5) 0.058(8) Uiso 1 1 d D U . . .
O13_23 O 0.7864(6) 0.4862(6) 0.1860(5) 0.045(7) Uiso 1 1 d D U . . .
B14_23 B 0.8263(7) 0.5061(6) 0.2031(6) 0.036(6) Uiso 1 1 d D U . . .
O15_23 O 0.7298(7) 0.5895(6) 0.2586(5) 0.058(7) Uiso 1 1 d D U . . .
N16_23 N 0.7585(7) 0.5691(7) 0.2559(5) 0.064(8) Uiso 1 1 d D U . . .
C17_23 C 0.7786(6) 0.5574(6) 0.2776(5) 0.055(8) Uiso 1 1 d D U . . .
C18_23 C 0.8093(6) 0.5365(6) 0.2714(5) 0.048(8) Uiso 1 1 d D U . . .
N19_23 N 0.8118(7) 0.5374(6) 0.2464(5) 0.034(7) Uiso 1 1 d D U . . .
O20_23 O 0.8372(6) 0.5178(6) 0.2366(4) 0.029(6) Uiso 1 1 d D U . . .
O21_23 O 0.7584(6) 0.6359(6) 0.2452(6) 0.056(7) Uiso 1 1 d D U . . .
N22_23 N 0.7795(6) 0.6143(6) 0.2322(6) 0.052(8) Uiso 1 1 d D U . . .
C23_23 C 0.8007(6) 0.6283(5) 0.2217(5) 0.045(8) Uiso 1 1 d D U . . .
C24_23 C 0.8215(6) 0.6001(5) 0.2070(5) 0.043(8) Uiso 1 1 d D U . . .
N25_23 N 0.8130(7) 0.5662(5) 0.2051(6) 0.039(7) Uiso 1 1 d D U . . .
O26_23 O 0.8314(6) 0.5385(5) 0.1945(5) 0.037(6) Uiso 1 1 d D U . . .
C27_23 C 0.8534(6) 0.4761(5) 0.1942(5) 0.038(7) Uiso 1 1 d D U . . .
C28_23 C 0.8678(7) 0.4521(6) 0.2101(5) 0.032(8) Uiso 1 1 d D U . . .
H28_23 H 0.8594 0.4529 0.2260 0.038 Uiso 1 1 calc R U . . .
N29_23 N 0.8922(7) 0.4279(6) 0.2052(6) 0.039(8) Uiso 1 1 d D U . . .
C30_23 C 0.9040(7) 0.4261(7) 0.1826(6) 0.039(8) Uiso 1 1 d D U . . .
H30_23 H 0.9215 0.4093 0.1788 0.047 Uiso 1 1 calc R U . . .
C31_23 C 0.8917(8) 0.4479(7) 0.1645(6) 0.045(8) Uiso 1 1 d D U . . .
H31_23 H 0.9004 0.4461 0.1485 0.054 Uiso 1 1 calc R U . . .
C32_23 C 0.8662(7) 0.4724(7) 0.1704(6) 0.044(8) Uiso 1 1 d D U . . .
H32_23 H 0.8570 0.4872 0.1579 0.053 Uiso 1 1 calc R U . . .
C10A_23 C 0.6610(7) 0.5281(10) 0.1526(8) 0.066(13) Uiso 1 1 d D U . . .
H10A_23 H 0.6545 0.5534 0.1543 0.099 Uiso 1 1 calc R U . . .
H10B_23 H 0.6447 0.5155 0.1592 0.099 Uiso 1 1 calc R U . . .
H10C_23 H 0.6568 0.5131 0.1310 0.099 Uiso 1 1 calc R U . . .
C11A_23 C 0.7136(10) 0.4676(8) 0.1365(6) 0.071(13) Uiso 1 1 d D U . . .
H11A_23 H 0.7000 0.4468 0.1382 0.106 Uiso 1 1 calc R U . . .
H11B_23 H 0.7362 0.4595 0.1322 0.106 Uiso 1 1 calc R U . . .
H11C_23 H 0.6962 0.4745 0.1195 0.106 Uiso 1 1 calc R U . . .
C17A_23 C 0.7719(11) 0.5646(11) 0.3069(6) 0.062(13) Uiso 1 1 d D U . . .
H17A_23 H 0.7442 0.5639 0.3021 0.092 Uiso 1 1 calc R U . . .
H17B_23 H 0.7859 0.5895 0.3223 0.092 Uiso 1 1 calc R U . . .
H17C_23 H 0.7811 0.5449 0.3152 0.092 Uiso 1 1 calc R U . . .
C18A_23 C 0.8340(10) 0.5157(11) 0.2903(8) 0.071(13) Uiso 1 1 d D U . . .
H18A_23 H 0.8383 0.4923 0.2763 0.107 Uiso 1 1 calc R U . . .
H18B_23 H 0.8211 0.5093 0.3022 0.107 Uiso 1 1 calc R U . . .
H18C_23 H 0.8589 0.5319 0.3046 0.107 Uiso 1 1 calc R U . . .
C23A_23 C 0.8031(10) 0.6687(6) 0.2241(8) 0.031(11) Uiso 1 1 d D U . . .
H23A_23 H 0.8237 0.6746 0.2180 0.047 Uiso 1 1 calc R U . . .
H23B_23 H 0.8088 0.6855 0.2456 0.047 Uiso 1 1 calc R U . . .
H23C_23 H 0.7785 0.6725 0.2102 0.047 Uiso 1 1 calc R U . . .
C24A_23 C 0.8505(9) 0.6109(8) 0.1958(9) 0.047(12) Uiso 1 1 d D U . . .
H24A_23 H 0.8665 0.5909 0.1931 0.070 Uiso 1 1 calc R U . . .
H24B_23 H 0.8668 0.6349 0.2112 0.070 Uiso 1 1 calc R U . . .
H24C_23 H 0.8369 0.6138 0.1759 0.070 Uiso 1 1 calc R U . . .
C1_24 C 0.7328(5) 0.1012(5) 0.2150(4) 0.013(6) Uiso 1 1 d D U . . .
C2_24 C 0.7076(6) 0.1016(5) 0.2296(5) 0.012(7) Uiso 1 1 d D U . . .
H2_24 H 0.7082 0.1252 0.2450 0.015 Uiso 1 1 calc R U . . .
N3_24 N 0.6828(6) 0.0725(6) 0.2245(5) 0.011(7) Uiso 1 1 d D U . . .
C4_24 C 0.6820(7) 0.0388(6) 0.2035(6) 0.020(8) Uiso 1 1 d D U . . .
H4_24 H 0.6652 0.0174 0.2000 0.024 Uiso 1 1 calc R U . . .
C5_24 C 0.7049(7) 0.0342(5) 0.1865(5) 0.017(8) Uiso 1 1 d D U . . .
H5_24 H 0.7037 0.0103 0.1713 0.020 Uiso 1 1 calc R U . . .
C6_24 C 0.7297(6) 0.0658(5) 0.1925(5) 0.018(7) Uiso 1 1 d D U . . .
H6_24 H 0.7453 0.0632 0.1809 0.021 Uiso 1 1 calc R U . . .
B7_24 B 0.7627(6) 0.1374(5) 0.2238(5) 0.020(6) Uiso 1 1 d D U . . .
O8_24 O 0.7939(5) 0.1255(5) 0.2137(5) 0.018(6) Uiso 1 1 d D U . . .
N9_24 N 0.8232(5) 0.1546(5) 0.2254(5) 0.019(7) Uiso 1 1 d D U . . .
C10_24 C 0.8574(5) 0.1468(5) 0.2280(5) 0.020(7) Uiso 1 1 d D U . . .
C11_24 C 0.8866(5) 0.1816(5) 0.2431(5) 0.029(7) Uiso 1 1 d D U . . .
N12_24 N 0.8727(6) 0.2123(5) 0.2522(5) 0.033(7) Uiso 1 1 d D U . . .
O13_24 O 0.8953(6) 0.2460(5) 0.2646(5) 0.038(6) Uiso 1 1 d D U . . .
B14_24 B 0.8723(6) 0.2760(6) 0.2615(6) 0.043(6) Uiso 1 1 d D U . . .
O15_24 O 0.7784(6) 0.1552(5) 0.2578(4) 0.017(6) Uiso 1 1 d D U . . .
N16_24 N 0.7975(6) 0.1909(5) 0.2683(4) 0.029(7) Uiso 1 1 d D U . . .
C17_24 C 0.8013(6) 0.2155(5) 0.2950(4) 0.027(7) Uiso 1 1 d D U . . .
C18_24 C 0.8237(6) 0.2525(5) 0.3024(5) 0.038(8) Uiso 1 1 d D U . . .
N19_24 N 0.8319(7) 0.2526(6) 0.2793(5) 0.043(7) Uiso 1 1 d D U . . .
O20_24 O 0.8516(6) 0.2838(6) 0.2820(5) 0.043(6) Uiso 1 1 d D U . . .
O21_24 O 0.7410(6) 0.1603(5) 0.2074(5) 0.035(6) Uiso 1 1 d D U . . .
N22_24 N 0.7654(6) 0.1904(6) 0.2119(5) 0.033(7) Uiso 1 1 d D U . . .
C23_24 C 0.7531(6) 0.2077(6) 0.1928(5) 0.035(8) Uiso 1 1 d D U . . .
C24_24 C 0.7834(6) 0.2387(6) 0.1997(5) 0.042(8) Uiso 1 1 d D U . . .
N25_24 N 0.8168(6) 0.2394(6) 0.2204(5) 0.042(7) Uiso 1 1 d D U . . .
O26_24 O 0.8466(6) 0.2669(6) 0.2294(5) 0.043(6) Uiso 1 1 d D U . . .
C27_24 C 0.9016(6) 0.3133(5) 0.2715(5) 0.043(7) Uiso 1 1 d D U . . .
C28_24 C 0.8976(7) 0.3360(6) 0.2540(5) 0.037(8) Uiso 1 1 d D U . . .
H28_24 H 0.8752 0.3290 0.2352 0.044 Uiso 1 1 calc R U . . .
N29_24 N 0.9220(7) 0.3664(6) 0.2607(6) 0.034(7) Uiso 1 1 d D U . . .
C30_24 C 0.9533(7) 0.3774(6) 0.2871(6) 0.041(8) Uiso 1 1 d D U . . .
H30_24 H 0.9709 0.3991 0.2923 0.049 Uiso 1 1 calc R U . . .
C31_24 C 0.9608(6) 0.3579(7) 0.3074(6) 0.050(9) Uiso 1 1 d D U . . .
H31_24 H 0.9831 0.3661 0.3263 0.059 Uiso 1 1 calc R U . . .
C32_24 C 0.9347(7) 0.3263(6) 0.2990(5) 0.050(8) Uiso 1 1 d D U . . .
H32_24 H 0.9396 0.3128 0.3127 0.060 Uiso 1 1 calc R U . . .
C10A_24 C 0.8663(9) 0.1072(6) 0.2176(8) 0.034(11) Uiso 1 1 d D U . . .
H10A_24 H 0.8516 0.0944 0.1951 0.051 Uiso 1 1 calc R U . . .
H10B_24 H 0.8593 0.0931 0.2286 0.051 Uiso 1 1 calc R U . . .
H10C_24 H 0.8940 0.1082 0.2222 0.051 Uiso 1 1 calc R U . . .
C11A_24 C 0.9275(6) 0.1800(8) 0.2463(8) 0.027(11) Uiso 1 1 d D U . . .
H11A_24 H 0.9320 0.1536 0.2412 0.040 Uiso 1 1 calc R U . . .
H11B_24 H 0.9450 0.1952 0.2677 0.040 Uiso 1 1 calc R U . . .
H11C_24 H 0.9321 0.1901 0.2319 0.040 Uiso 1 1 calc R U . . .
C17A_24 C 0.7851(9) 0.2071(8) 0.3161(6) 0.020(10) Uiso 1 1 d D U . . .
H17A_24 H 0.7584 0.2117 0.3103 0.030 Uiso 1 1 calc R U . . .
H17B_24 H 0.8005 0.2236 0.3378 0.030 Uiso 1 1 calc R U . . .
H17C_24 H 0.7860 0.1805 0.3139 0.030 Uiso 1 1 calc R U . . .
C18A_24 C 0.8350(11) 0.2857(7) 0.3326(6) 0.049(12) Uiso 1 1 d D U . . .
H18A_24 H 0.8549 0.3042 0.3343 0.074 Uiso 1 1 calc R U . . .
H18B_24 H 0.8452 0.2770 0.3501 0.074 Uiso 1 1 calc R U . . .
H18C_24 H 0.8124 0.2978 0.3333 0.074 Uiso 1 1 calc R U . . .
C23A_24 C 0.7136(7) 0.1980(9) 0.1672(7) 0.046(12) Uiso 1 1 d D U . . .
H23A_24 H 0.7155 0.1862 0.1470 0.069 Uiso 1 1 calc R U . . .
H23B_24 H 0.7021 0.2212 0.1680 0.069 Uiso 1 1 calc R U . . .
H23C_24 H 0.6973 0.1802 0.1699 0.069 Uiso 1 1 calc R U . . .
C24A_24 C 0.7747(10) 0.2668(9) 0.1839(8) 0.059(13) Uiso 1 1 d D U . . .
H24A_24 H 0.7890 0.2636 0.1705 0.088 Uiso 1 1 calc R U . . .
H24B_24 H 0.7824 0.2927 0.1997 0.088 Uiso 1 1 calc R U . . .
H24C_24 H 0.7470 0.2626 0.1712 0.088 Uiso 1 1 calc R U . . .
C1_25 C 0.5579(6) 0.0471(5) 0.1585(4) 0.024(7) Uiso 1 1 d D U . . .
C2_25 C 0.5885(6) 0.0656(6) 0.1869(4) 0.017(7) Uiso 1 1 d D U . . .
H2_25 H 0.6009 0.0894 0.1899 0.020 Uiso 1 1 calc R U . . .
N3_25 N 0.6025(6) 0.0535(6) 0.2106(4) 0.016(7) Uiso 1 1 d D U . . .
C4_25 C 0.5867(7) 0.0198(7) 0.2071(5) 0.017(8) Uiso 1 1 d D U . . .
H4_25 H 0.5965 0.0107 0.2236 0.021 Uiso 1 1 calc R U . . .
C5_25 C 0.5560(7) -0.0022(6) 0.1797(5) 0.026(8) Uiso 1 1 d D U . . .
H5_25 H 0.5448 -0.0263 0.1771 0.031 Uiso 1 1 calc R U . . .
C6_25 C 0.5426(7) 0.0121(6) 0.1563(5) 0.023(8) Uiso 1 1 d D U . . .
H6_25 H 0.5215 -0.0028 0.1375 0.028 Uiso 1 1 calc R U . . .
B7_25 B 0.5410(7) 0.0637(7) 0.1314(5) 0.030(6) Uiso 1 1 d D U . . .
O8_25 O 0.5613(6) 0.1010(5) 0.1407(5) 0.031(6) Uiso 1 1 d D U . . .
N9_25 N 0.5450(7) 0.1178(5) 0.1205(5) 0.031(7) Uiso 1 1 d D U . . .
C10_25 C 0.5527(6) 0.1538(5) 0.1287(5) 0.036(8) Uiso 1 1 d D U . . .
C11_25 C 0.5292(6) 0.1679(6) 0.1041(5) 0.061(8) Uiso 1 1 d D U . . .
N12_25 N 0.5061(7) 0.1415(6) 0.0789(5) 0.069(8) Uiso 1 1 d D U . . .
O13_25 O 0.4837(7) 0.1498(6) 0.0544(5) 0.058(7) Uiso 1 1 d D U . . .
B14_25 B 0.4701(7) 0.1171(7) 0.0252(5) 0.049(6) Uiso 1 1 d D U . . .
O15_25 O 0.5007(6) 0.0651(6) 0.1256(5) 0.033(6) Uiso 1 1 d D U . . .
N16_25 N 0.4804(5) 0.0719(6) 0.1001(5) 0.037(7) Uiso 1 1 d D U . . .
C17_25 C 0.4432(6) 0.0655(6) 0.0882(5) 0.042(8) Uiso 1 1 d D U . . .
C18_25 C 0.4252(6) 0.0729(6) 0.0588(5) 0.051(8) Uiso 1 1 d D U . . .
N19_25 N 0.4514(6) 0.0822(7) 0.0507(5) 0.053(8) Uiso 1 1 d D U . . .
O20_25 O 0.4414(6) 0.0916(6) 0.0255(5) 0.053(7) Uiso 1 1 d D U . . .
O21_25 O 0.5459(7) 0.0363(6) 0.1043(4) 0.035(6) Uiso 1 1 d D U . . .
N22_25 N 0.5346(7) 0.0481(6) 0.0803(5) 0.041(7) Uiso 1 1 d D U . . .
C23_25 C 0.5461(6) 0.0327(6) 0.0582(5) 0.048(8) Uiso 1 1 d D U . . .
C24_25 C 0.5336(6) 0.0502(6) 0.0343(5) 0.052(8) Uiso 1 1 d D U . . .
N25_25 N 0.5157(7) 0.0786(6) 0.0410(5) 0.055(8) Uiso 1 1 d D U . . .
O26_25 O 0.5019(7) 0.0969(6) 0.0213(5) 0.051(7) Uiso 1 1 d D U . . .
C27_25 C 0.4531(6) 0.1317(6) -0.0030(4) 0.033(7) Uiso 1 1 d D U . . .
C28_25 C 0.4659(7) 0.1668(6) -0.0021(5) 0.031(8) Uiso 1 1 d D U . . .
H28_25 H 0.4866 0.1824 0.0165 0.038 Uiso 1 1 calc R U . . .
N29_25 N 0.4524(7) 0.1809(5) -0.0245(6) 0.024(7) Uiso 1 1 d D U . . .
C30_25 C 0.4234(7) 0.1594(7) -0.0509(5) 0.025(8) Uiso 1 1 d D U . . .
H30_25 H 0.4134 0.1689 -0.0672 0.030 Uiso 1 1 calc R U . . .
C31_25 C 0.4072(7) 0.1239(7) -0.0554(5) 0.032(8) Uiso 1 1 d D U . . .
H31_25 H 0.3863 0.1090 -0.0742 0.038 Uiso 1 1 calc R U . . .
C32_25 C 0.4228(7) 0.1109(6) -0.0312(5) 0.030(8) Uiso 1 1 d D U . . .
H32_25 H 0.4121 0.0865 -0.0339 0.036 Uiso 1 1 calc R U . . .
C10A_25 C 0.5813(9) 0.1807(7) 0.1597(6) 0.040(11) Uiso 1 1 d D U . . .
H10A_25 H 0.6041 0.1892 0.1573 0.061 Uiso 1 1 calc R U . . .
H10B_25 H 0.5888 0.1677 0.1745 0.061 Uiso 1 1 calc R U . . .
H10C_25 H 0.5695 0.2027 0.1676 0.061 Uiso 1 1 calc R U . . .
C11A_25 C 0.5337(11) 0.2094(6) 0.1099(8) 0.058(13) Uiso 1 1 d D U . . .
H11A_25 H 0.5593 0.2178 0.1114 0.088 Uiso 1 1 calc R U . . .
H11B_25 H 0.5310 0.2237 0.1294 0.088 Uiso 1 1 calc R U . . .
H11C_25 H 0.5139 0.2140 0.0926 0.088 Uiso 1 1 calc R U . . .
C17A_25 C 0.4189(8) 0.0505(10) 0.1012(7) 0.035(11) Uiso 1 1 d D U . . .
H17A_25 H 0.3941 0.0370 0.0844 0.053 Uiso 1 1 calc R U . . .
H17B_25 H 0.4145 0.0718 0.1170 0.053 Uiso 1 1 calc R U . . .
H17C_25 H 0.4323 0.0331 0.1108 0.053 Uiso 1 1 calc R U . . .
C18A_25 C 0.3825(6) 0.0697(11) 0.0414(8) 0.069(13) Uiso 1 1 d D U . . .
H18A_25 H 0.3776 0.0735 0.0219 0.103 Uiso 1 1 calc R U . . .
H18B_25 H 0.3723 0.0890 0.0542 0.103 Uiso 1 1 calc R U . . .
H18C_25 H 0.3697 0.0444 0.0367 0.103 Uiso 1 1 calc R U . . .
C23A_25 C 0.5702(10) 0.0017(8) 0.0566(8) 0.038(11) Uiso 1 1 d D U . . .
H23A_25 H 0.5585 -0.0187 0.0360 0.057 Uiso 1 1 calc R U . . .
H23B_25 H 0.5717 -0.0084 0.0727 0.057 Uiso 1 1 calc R U . . .
H23C_25 H 0.5962 0.0118 0.0601 0.057 Uiso 1 1 calc R U . . .
C24A_25 C 0.5419(11) 0.0353(10) 0.0053(7) 0.057(13) Uiso 1 1 d D U . . .
H24A_25 H 0.5205 0.0157 -0.0112 0.086 Uiso 1 1 calc R U . . .
H24B_25 H 0.5658 0.0243 0.0099 0.086 Uiso 1 1 calc R U . . .
H24C_25 H 0.5448 0.0561 -0.0016 0.086 Uiso 1 1 calc R U . . .
C1_26 C 0.5287(6) 0.3413(5) -0.0072(5) 0.050(7) Uiso 1 1 d D U . . .
C2_26 C 0.5099(7) 0.3107(6) -0.0057(6) 0.041(8) Uiso 1 1 d D U . . .
H2_26 H 0.5012 0.3158 0.0107 0.049 Uiso 1 1 calc R U . . .
N3_26 N 0.5030(7) 0.2749(5) -0.0254(6) 0.037(8) Uiso 1 1 d D U . . .
C4_26 C 0.5148(8) 0.2670(6) -0.0486(6) 0.044(8) Uiso 1 1 d D U . . .
H4_26 H 0.5101 0.2414 -0.0627 0.053 Uiso 1 1 calc R U . . .
C5_26 C 0.5340(8) 0.2947(7) -0.0530(5) 0.047(9) Uiso 1 1 d D U . . .
H5_26 H 0.5423 0.2887 -0.0697 0.056 Uiso 1 1 calc R U . . .
C6_26 C 0.5402(8) 0.3315(6) -0.0321(5) 0.047(8) Uiso 1 1 d D U . . .
H6_26 H 0.5530 0.3510 -0.0347 0.056 Uiso 1 1 calc R U . . .
B7_26 B 0.5379(8) 0.3840(5) 0.0174(5) 0.071(7) Uiso 1 1 d D U . . .
O8_26 O 0.5343(8) 0.3828(6) 0.0447(5) 0.072(7) Uiso 1 1 d D U . . .
N9_26 N 0.5412(8) 0.4165(6) 0.0669(5) 0.066(8) Uiso 1 1 d D U . . .
C10_26 C 0.5484(7) 0.4193(5) 0.0951(5) 0.062(8) Uiso 1 1 d D U . . .
C11_26 C 0.5563(7) 0.4593(5) 0.1172(5) 0.056(8) Uiso 1 1 d D U . . .
N12_26 N 0.5580(8) 0.4832(6) 0.1042(5) 0.061(8) Uiso 1 1 d D U . . .
O13_26 O 0.5663(8) 0.5200(6) 0.1222(5) 0.069(7) Uiso 1 1 d D U . . .
B14_26 B 0.5610(8) 0.5454(5) 0.1052(6) 0.070(7) Uiso 1 1 d D U . . .
O15_26 O 0.5088(7) 0.4027(6) 0.0018(6) 0.088(8) Uiso 1 1 d D U . . .
N16_26 N 0.5093(7) 0.4382(6) 0.0207(6) 0.091(9) Uiso 1 1 d D U . . .
C17_26 C 0.4810(6) 0.4557(6) 0.0107(5) 0.079(9) Uiso 1 1 d D U . . .
C18_26 C 0.4850(6) 0.4940(6) 0.0339(5) 0.069(8) Uiso 1 1 d D U . . .
N19_26 N 0.5161(6) 0.5022(6) 0.0587(5) 0.070(8) Uiso 1 1 d D U . . .
O20_26 O 0.5234(7) 0.5363(6) 0.0813(5) 0.069(7) Uiso 1 1 d D U . . .
O21_26 O 0.5766(7) 0.4009(6) 0.0253(6) 0.076(7) Uiso 1 1 d D U . . .
N22_26 N 0.5825(6) 0.4379(6) 0.0406(6) 0.069(8) Uiso 1 1 d D U . . .
C23_26 C 0.6122(6) 0.4586(6) 0.0438(5) 0.065(8) Uiso 1 1 d D U . . .
C24_26 C 0.6168(6) 0.4990(6) 0.0642(5) 0.064(8) Uiso 1 1 d D U . . .
N25_26 N 0.5897(7) 0.5060(6) 0.0744(6) 0.071(8) Uiso 1 1 d D U . . .
O26_26 O 0.5905(7) 0.5412(6) 0.0930(6) 0.077(7) Uiso 1 1 d D U . . .
C27_26 C 0.5699(7) 0.5881(5) 0.1294(5) 0.065(8) Uiso 1 1 d D U . . .
C28_26 C 0.5715(9) 0.5992(7) 0.1596(5) 0.065(9) Uiso 1 1 d D U . . .
H28_26 H 0.5669 0.5793 0.1661 0.078 Uiso 1 1 calc R U . . .
N29_26 N 0.5786(9) 0.6344(7) 0.1806(5) 0.070(9) Uiso 1 1 d D U . . .
C30_26 C 0.5849(9) 0.6626(6) 0.1717(7) 0.068(9) Uiso 1 1 d D U . . .
H30_26 H 0.5898 0.6881 0.1860 0.082 Uiso 1 1 calc R U . . .
C31_26 C 0.5844(9) 0.6561(6) 0.1425(7) 0.070(9) Uiso 1 1 d D U . . .
H31_26 H 0.5892 0.6766 0.1367 0.084 Uiso 1 1 calc R U . . .
C32_26 C 0.5768(9) 0.6190(6) 0.1217(6) 0.066(9) Uiso 1 1 d D U . . .
H32_26 H 0.5763 0.6143 0.1015 0.079 Uiso 1 1 calc R U . . .
C10A_26 C 0.5489(13) 0.3861(8) 0.1052(8) 0.064(13) Uiso 1 1 d D U . . .
H10A_26 H 0.5347 0.3631 0.0870 0.096 Uiso 1 1 calc R U . . .
H10B_26 H 0.5367 0.3910 0.1202 0.096 Uiso 1 1 calc R U . . .
H10C_26 H 0.5756 0.3826 0.1151 0.096 Uiso 1 1 calc R U . . .
C11A_26 C 0.5622(12) 0.4696(9) 0.1506(5) 0.050(12) Uiso 1 1 d D U . . .
H11A_26 H 0.5491 0.4488 0.1528 0.074 Uiso 1 1 calc R U . . .
H11B_26 H 0.5514 0.4928 0.1574 0.074 Uiso 1 1 calc R U . . .
H11C_26 H 0.5898 0.4738 0.1635 0.074 Uiso 1 1 calc R U . . .
C17A_26 C 0.4476(10) 0.4396(10) -0.0203(7) 0.094(14) Uiso 1 1 d D U . . .
H17A_26 H 0.4560 0.4400 -0.0367 0.142 Uiso 1 1 calc R U . . .
H17B_26 H 0.4269 0.4549 -0.0202 0.142 Uiso 1 1 calc R U . . .
H17C_26 H 0.4381 0.4134 -0.0243 0.142 Uiso 1 1 calc R U . . .
C18A_26 C 0.4557(9) 0.5200(9) 0.0285(8) 0.077(14) Uiso 1 1 d D U . . .
H18A_26 H 0.4430 0.5147 0.0061 0.115 Uiso 1 1 calc R U . . .
H18B_26 H 0.4686 0.5465 0.0394 0.115 Uiso 1 1 calc R U . . .
H18C_26 H 0.4365 0.5159 0.0364 0.115 Uiso 1 1 calc R U . . .
C23A_26 C 0.6397(10) 0.4430(9) 0.0289(9) 0.080(14) Uiso 1 1 d D U . . .
H23A_26 H 0.6254 0.4227 0.0087 0.119 Uiso 1 1 calc R U . . .
H23B_26 H 0.6592 0.4329 0.0425 0.119 Uiso 1 1 calc R U . . .
H23C_26 H 0.6523 0.4633 0.0260 0.119 Uiso 1 1 calc R U . . .
C24A_26 C 0.6500(8) 0.5283(8) 0.0722(9) 0.065(13) Uiso 1 1 d D U . . .
H24A_26 H 0.6419 0.5425 0.0584 0.097 Uiso 1 1 calc R U . . .
H24B_26 H 0.6716 0.5157 0.0697 0.097 Uiso 1 1 calc R U . . .
H24C_26 H 0.6579 0.5458 0.0939 0.097 Uiso 1 1 calc R U . . .
C1_27 C 0.7541(6) 0.5803(6) 0.4657(5) 0.051(7) Uiso 1 1 d D U . . .
C2_27 C 0.7447(7) 0.5496(6) 0.4725(6) 0.039(8) Uiso 1 1 d D U . . .
H2_27 H 0.7201 0.5347 0.4593 0.047 Uiso 1 1 calc R U . . .
N3_27 N 0.7664(8) 0.5388(6) 0.4954(6) 0.036(8) Uiso 1 1 d D U . . .
C4_27 C 0.8011(8) 0.5592(8) 0.5143(6) 0.039(8) Uiso 1 1 d D U . . .
H4_27 H 0.8171 0.5519 0.5307 0.047 Uiso 1 1 calc R U . . .
C5_27 C 0.8146(6) 0.5907(8) 0.5106(6) 0.050(9) Uiso 1 1 d D U . . .
H5_27 H 0.8393 0.6052 0.5243 0.059 Uiso 1 1 calc R U . . .
C6_27 C 0.7907(7) 0.6005(7) 0.4864(6) 0.053(8) Uiso 1 1 d D U . . .
H6_27 H 0.7997 0.6220 0.4836 0.063 Uiso 1 1 calc R U . . .
B7_27 B 0.7262(7) 0.5918(8) 0.4381(5) 0.066(7) Uiso 1 1 d D U . . .
O8_27 O 0.7153(7) 0.6279(7) 0.4533(5) 0.078(8) Uiso 1 1 d D U . . .
N9_27 N 0.6872(7) 0.6376(7) 0.4326(5) 0.089(9) Uiso 1 1 d D U . . .
C10_27 C 0.6662(7) 0.6606(7) 0.4432(5) 0.098(9) Uiso 1 1 d D U . . .
C11_27 C 0.6363(7) 0.6698(7) 0.4182(5) 0.098(9) Uiso 1 1 d D U . . .
N12_27 N 0.6355(8) 0.6517(7) 0.3907(5) 0.097(9) Uiso 1 1 d D U . . .
O13_27 O 0.6102(7) 0.6539(7) 0.3653(5) 0.088(8) Uiso 1 1 d D U . . .
B14_27 B 0.6193(7) 0.6401(8) 0.3383(6) 0.080(7) Uiso 1 1 d D U . . .
O15_27 O 0.7458(7) 0.5939(7) 0.4181(5) 0.071(7) Uiso 1 1 d D U . . .
N16_27 N 0.7269(7) 0.6127(7) 0.3994(6) 0.075(8) Uiso 1 1 d D U . . .
C17_27 C 0.7446(6) 0.6276(7) 0.3869(5) 0.079(9) Uiso 1 1 d D U . . .
C18_27 C 0.7195(6) 0.6455(7) 0.3659(5) 0.083(9) Uiso 1 1 d D U . . .
N19_27 N 0.6845(6) 0.6408(7) 0.3639(6) 0.082(8) Uiso 1 1 d D U . . .
O20_27 O 0.6587(6) 0.6558(7) 0.3459(6) 0.077(7) Uiso 1 1 d D U . . .
O21_27 O 0.6917(6) 0.5627(6) 0.4198(5) 0.059(7) Uiso 1 1 d D U . . .
N22_27 N 0.6697(6) 0.5684(6) 0.3945(5) 0.058(8) Uiso 1 1 d D U . . .
C23_27 C 0.6436(6) 0.5410(6) 0.3722(5) 0.067(8) Uiso 1 1 d D U . . .
C24_27 C 0.6207(7) 0.5518(6) 0.3455(5) 0.076(9) Uiso 1 1 d D U . . .
N25_27 N 0.6316(7) 0.5859(6) 0.3490(6) 0.080(8) Uiso 1 1 d D U . . .
O26_27 O 0.6133(8) 0.5992(6) 0.3259(5) 0.085(8) Uiso 1 1 d D U . . .
C27_27 C 0.5911(7) 0.6551(6) 0.3131(5) 0.075(8) Uiso 1 1 d D U . . .
C28_27 C 0.5898(8) 0.6457(8) 0.2831(5) 0.074(9) Uiso 1 1 d D U . . .
H28_27 H 0.6048 0.6271 0.2770 0.088 Uiso 1 1 calc R U . . .
N29_27 N 0.5697(9) 0.6599(8) 0.2620(5) 0.075(9) Uiso 1 1 d D U . . .
C30_27 C 0.5478(9) 0.6856(9) 0.2699(7) 0.075(9) Uiso 1 1 d D U . . .
H30_27 H 0.5335 0.6963 0.2553 0.090 Uiso 1 1 calc R U . . .
C31_27 C 0.5454(8) 0.6971(8) 0.2986(7) 0.072(9) Uiso 1 1 d D U . . .
H31_27 H 0.5294 0.7152 0.3038 0.086 Uiso 1 1 calc R U . . .
C32_27 C 0.5670(8) 0.6814(8) 0.3197(6) 0.076(9) Uiso 1 1 d D U . . .
H32_27 H 0.5654 0.6889 0.3395 0.091 Uiso 1 1 calc R U . . .
C10A_27 C 0.6712(13) 0.6758(13) 0.4767(6) 0.119(16) Uiso 1 1 d D U . . .
H10A_27 H 0.6542 0.6948 0.4797 0.179 Uiso 1 1 calc R U . . .
H10B_27 H 0.6981 0.6875 0.4901 0.179 Uiso 1 1 calc R U . . .
H10C_27 H 0.6645 0.6549 0.4823 0.179 Uiso 1 1 calc R U . . .
C11A_27 C 0.6089(12) 0.6967(12) 0.4248(9) 0.120(16) Uiso 1 1 d D U . . .
H11A_27 H 0.5825 0.6828 0.4141 0.179 Uiso 1 1 calc R U . . .
H11B_27 H 0.6109 0.7171 0.4173 0.179 Uiso 1 1 calc R U . . .
H11C_27 H 0.6156 0.7075 0.4473 0.179 Uiso 1 1 calc R U . . .
C17A_27 C 0.7866(7) 0.6265(12) 0.3930(10) 0.086(14) Uiso 1 1 d D U . . .
H17A_27 H 0.7922 0.6009 0.3913 0.130 Uiso 1 1 calc R U . . .
H17B_27 H 0.8024 0.6446 0.4141 0.130 Uiso 1 1 calc R U . . .
H17C_27 H 0.7926 0.6335 0.3777 0.130 Uiso 1 1 calc R U . . .
C18A_27 C 0.7317(10) 0.6664(12) 0.3490(10) 0.092(14) Uiso 1 1 d D U . . .
H18A_27 H 0.7598 0.6729 0.3581 0.138 Uiso 1 1 calc R U . . .
H18B_27 H 0.7201 0.6897 0.3510 0.138 Uiso 1 1 calc R U . . .
H18C_27 H 0.7229 0.6502 0.3269 0.138 Uiso 1 1 calc R U . . .
C23A_27 C 0.6376(11) 0.5025(7) 0.3735(8) 0.053(12) Uiso 1 1 d D U . . .
H23A_27 H 0.6099 0.4933 0.3652 0.080 Uiso 1 1 calc R U . . .
H23B_27 H 0.6497 0.5042 0.3951 0.080 Uiso 1 1 calc R U . . .
H23C_27 H 0.6493 0.4847 0.3609 0.080 Uiso 1 1 calc R U . . .
C24A_27 C 0.5887(10) 0.5238(8) 0.3176(7) 0.072(13) Uiso 1 1 d D U . . .
H24A_27 H 0.5639 0.5319 0.3168 0.107 Uiso 1 1 calc R U . . .
H24B_27 H 0.5892 0.4987 0.3192 0.107 Uiso 1 1 calc R U . . .
H24C_27 H 0.5919 0.5225 0.2986 0.107 Uiso 1 1 calc R U . . .
C1_28 C 0.7280(6) 0.1540(5) 0.3432(4) 0.023(7) Uiso 1 1 d D U . . .
C2_28 C 0.6990(6) 0.1353(6) 0.3139(4) 0.020(7) Uiso 1 1 d D U . . .
H2_28 H 0.6761 0.1462 0.3090 0.024 Uiso 1 1 calc R U . . .
N3_28 N 0.7001(6) 0.1037(6) 0.2920(4) 0.012(7) Uiso 1 1 d D U . . .
C4_28 C 0.7319(7) 0.0877(6) 0.2983(5) 0.015(7) Uiso 1 1 d D U . . .
H4_28 H 0.7332 0.0652 0.2829 0.018 Uiso 1 1 calc R U . . .
C5_28 C 0.7630(6) 0.1032(6) 0.3267(5) 0.015(8) Uiso 1 1 d D U . . .
H5_28 H 0.7855 0.0915 0.3310 0.018 Uiso 1 1 calc R U . . .
C6_28 C 0.7605(6) 0.1361(6) 0.3487(5) 0.020(8) Uiso 1 1 d D U . . .
H6_28 H 0.7817 0.1469 0.3682 0.024 Uiso 1 1 calc R U . . .
B7_28 B 0.7247(7) 0.1916(5) 0.3687(5) 0.025(6) Uiso 1 1 d D U . . .
O8_28 O 0.6849(6) 0.1891(5) 0.3667(5) 0.025(6) Uiso 1 1 d D U . . .
N9_28 N 0.6813(6) 0.2172(6) 0.3905(5) 0.033(7) Uiso 1 1 d D U . . .
C10_28 C 0.6537(6) 0.2136(5) 0.3992(5) 0.030(7) Uiso 1 1 d D U . . .
C11_28 C 0.6551(6) 0.2476(5) 0.4259(5) 0.033(7) Uiso 1 1 d D U . . .
N12_28 N 0.6845(6) 0.2733(5) 0.4360(5) 0.037(7) Uiso 1 1 d D U . . .
O13_28 O 0.6900(6) 0.3061(5) 0.4599(5) 0.045(7) Uiso 1 1 d D U . . .
B14_28 B 0.7152(7) 0.3366(5) 0.4612(5) 0.031(6) Uiso 1 1 d D U . . .
O15_28 O 0.7340(6) 0.2229(5) 0.3602(5) 0.025(6) Uiso 1 1 d D U . . .
N16_28 N 0.7266(7) 0.2558(5) 0.3764(5) 0.025(7) Uiso 1 1 d D U . . .
C17_28 C 0.7192(6) 0.2818(5) 0.3647(4) 0.027(7) Uiso 1 1 d D U . . .
C18_28 C 0.7104(6) 0.3160(5) 0.3854(4) 0.024(7) Uiso 1 1 d D U . . .
N19_28 N 0.7099(7) 0.3107(6) 0.4096(5) 0.034(7) Uiso 1 1 d D U . . .
O20_28 O 0.7015(7) 0.3392(5) 0.4304(4) 0.032(6) Uiso 1 1 d D U . . .
O21_28 O 0.7516(6) 0.1937(5) 0.3992(4) 0.026(6) Uiso 1 1 d D U . . .
N22_28 N 0.7569(6) 0.2284(6) 0.4198(4) 0.024(7) Uiso 1 1 d D U . . .
C23_28 C 0.7873(6) 0.2400(5) 0.4454(4) 0.021(7) Uiso 1 1 d D U . . .
C24_28 C 0.7878(6) 0.2793(5) 0.4657(4) 0.027(7) Uiso 1 1 d D U . . .
N25_28 N 0.7587(6) 0.2950(6) 0.4547(5) 0.027(7) Uiso 1 1 d D U . . .
O26_28 O 0.7556(6) 0.3298(5) 0.4714(5) 0.031(6) Uiso 1 1 d D U . . .
C27_28 C 0.7151(6) 0.3765(4) 0.4861(4) 0.026(7) Uiso 1 1 d D U . . .
C28_28 C 0.7268(7) 0.4113(5) 0.4859(5) 0.029(8) Uiso 1 1 d D U . . .
H28_28 H 0.7346 0.4105 0.4696 0.035 Uiso 1 1 calc R U . . .
N29_28 N 0.7281(7) 0.4455(5) 0.5061(6) 0.030(7) Uiso 1 1 d D U . . .
C30_28 C 0.7172(8) 0.4473(6) 0.5291(6) 0.033(8) Uiso 1 1 d D U . . .
H30_28 H 0.7182 0.4715 0.5438 0.039 Uiso 1 1 calc R U . . .
C31_28 C 0.7047(8) 0.4152(6) 0.5325(5) 0.027(8) Uiso 1 1 d D U . . .
H31_28 H 0.6969 0.4169 0.5490 0.032 Uiso 1 1 calc R U . . .
C32_28 C 0.7038(7) 0.3804(6) 0.5106(5) 0.024(8) Uiso 1 1 d D U . . .
H32_28 H 0.6951 0.3580 0.5124 0.029 Uiso 1 1 calc R U . . .
C10A_28 C 0.6232(8) 0.1794(7) 0.3850(7) 0.031(11) Uiso 1 1 d D U . . .
H10A_28 H 0.5984 0.1854 0.3734 0.047 Uiso 1 1 calc R U . . .
H10B_28 H 0.6211 0.1720 0.4016 0.047 Uiso 1 1 calc R U . . .
H10C_28 H 0.6302 0.1584 0.3708 0.047 Uiso 1 1 calc R U . . .
C11A_28 C 0.6249(8) 0.2510(9) 0.4393(7) 0.037(11) Uiso 1 1 d D U . . .
H11A_28 H 0.6115 0.2722 0.4365 0.055 Uiso 1 1 calc R U . . .
H11B_28 H 0.6373 0.2554 0.4615 0.055 Uiso 1 1 calc R U . . .
H11C_28 H 0.6063 0.2274 0.4285 0.055 Uiso 1 1 calc R U . . .
C17A_28 C 0.7186(11) 0.2783(9) 0.3335(6) 0.037(11) Uiso 1 1 d D U . . .
H17A_28 H 0.7120 0.2515 0.3196 0.056 Uiso 1 1 calc R U . . .
H17B_28 H 0.7441 0.2886 0.3361 0.056 Uiso 1 1 calc R U . . .
H17C_28 H 0.6994 0.2926 0.3244 0.056 Uiso 1 1 calc R U . . .
C18A_28 C 0.7032(11) 0.3518(7) 0.3789(7) 0.030(11) Uiso 1 1 d D U . . .
H18A_28 H 0.6851 0.3453 0.3572 0.045 Uiso 1 1 calc R U . . .
H18B_28 H 0.7275 0.3656 0.3823 0.045 Uiso 1 1 calc R U . . .
H18C_28 H 0.6921 0.3678 0.3929 0.045 Uiso 1 1 calc R U . . .
C23A_28 C 0.8187(8) 0.2172(8) 0.4541(7) 0.033(11) Uiso 1 1 d D U . . .
H23A_28 H 0.8186 0.1975 0.4352 0.050 Uiso 1 1 calc R U . . .
H23B_28 H 0.8145 0.2054 0.4676 0.050 Uiso 1 1 calc R U . . .
H23C_28 H 0.8437 0.2340 0.4652 0.050 Uiso 1 1 calc R U . . .
C24A_28 C 0.8207(8) 0.2978(8) 0.4967(6) 0.040(11) Uiso 1 1 d D U . . .
H24A_28 H 0.8448 0.2998 0.4937 0.060 Uiso 1 1 calc R U . . .
H24B_28 H 0.8227 0.2824 0.5095 0.060 Uiso 1 1 calc R U . . .
H24C_28 H 0.8163 0.3232 0.5074 0.060 Uiso 1 1 calc R U . . .
C1_29 C 0.2872(6) 0.3325(6) 0.1470(4) 0.045(7) Uiso 1 1 d D U . . .
C2_29 C 0.3047(7) 0.3292(7) 0.1758(5) 0.044(8) Uiso 1 1 d D U . . .
H2_29 H 0.3284 0.3196 0.1797 0.052 Uiso 1 1 calc R U . . .
N3_29 N 0.2922(8) 0.3379(7) 0.1987(5) 0.046(8) Uiso 1 1 d D U . . .
C4_29 C 0.2587(8) 0.3512(8) 0.1939(6) 0.050(9) Uiso 1 1 d D U . . .
H4_29 H 0.2490 0.3575 0.2099 0.060 Uiso 1 1 calc R U . . .
C5_29 C 0.2378(7) 0.3562(8) 0.1662(6) 0.052(9) Uiso 1 1 d D U . . .
H5_29 H 0.2141 0.3657 0.1630 0.063 Uiso 1 1 calc R U . . .
C6_29 C 0.2525(7) 0.3467(8) 0.1434(5) 0.050(8) Uiso 1 1 d D U . . .
H6_29 H 0.2383 0.3500 0.1244 0.060 Uiso 1 1 calc R U . . .
B7_29 B 0.3038(7) 0.3216(7) 0.1204(5) 0.049(6) Uiso 1 1 d D U . . .
O8_29 O 0.3456(6) 0.3218(7) 0.1347(5) 0.058(7) Uiso 1 1 d D U . . .
N9_29 N 0.3602(6) 0.3079(7) 0.1132(5) 0.064(8) Uiso 1 1 d D U . . .
C10_29 C 0.3933(6) 0.2963(6) 0.1202(5) 0.070(8) Uiso 1 1 d D U . . .
C11_29 C 0.4056(6) 0.2816(6) 0.0936(5) 0.070(8) Uiso 1 1 d D U . . .
N12_29 N 0.3800(7) 0.2813(7) 0.0678(5) 0.069(8) Uiso 1 1 d D U . . .
O13_29 O 0.3860(7) 0.2693(7) 0.0419(5) 0.070(7) Uiso 1 1 d D U . . .
B14_29 B 0.3636(8) 0.2851(8) 0.0192(5) 0.060(7) Uiso 1 1 d D U . . .
O15_29 O 0.2986(7) 0.3523(6) 0.1084(5) 0.048(7) Uiso 1 1 d D U . . .
N16_29 N 0.3145(7) 0.3488(6) 0.0879(6) 0.054(8) Uiso 1 1 d D U . . .
C17_29 C 0.3209(7) 0.3779(6) 0.0812(5) 0.065(8) Uiso 1 1 d D U . . .
C18_29 C 0.3409(7) 0.3707(6) 0.0595(5) 0.071(9) Uiso 1 1 d D U . . .
N19_29 N 0.3497(8) 0.3368(6) 0.0526(6) 0.066(8) Uiso 1 1 d D U . . .
O20_29 O 0.3682(7) 0.3256(6) 0.0335(5) 0.064(7) Uiso 1 1 d D U . . .
O21_29 O 0.2843(6) 0.2847(6) 0.0972(5) 0.047(7) Uiso 1 1 d D U . . .
N22_29 N 0.2911(6) 0.2767(6) 0.0717(5) 0.043(7) Uiso 1 1 d D U . . .
C23_29 C 0.2666(6) 0.2524(6) 0.0458(5) 0.045(8) Uiso 1 1 d D U . . .
C24_29 C 0.2772(6) 0.2483(6) 0.0190(5) 0.050(8) Uiso 1 1 d D U . . .
N25_29 N 0.3088(6) 0.2696(6) 0.0265(5) 0.058(8) Uiso 1 1 d D U . . .
O26_29 O 0.3233(6) 0.2674(6) 0.0051(5) 0.059(7) Uiso 1 1 d D U . . .
C27_29 C 0.3794(6) 0.2733(6) -0.0079(5) 0.052(7) Uiso 1 1 d D U . . .
C28_29 C 0.4154(6) 0.2629(7) -0.0051(5) 0.048(8) Uiso 1 1 d D U . . .
H28_29 H 0.4323 0.2643 0.0151 0.057 Uiso 1 1 calc R U . . .
N29_29 N 0.4287(6) 0.2512(7) -0.0274(6) 0.048(8) Uiso 1 1 d D U . . .
C30_29 C 0.4056(9) 0.2486(8) -0.0560(6) 0.055(9) Uiso 1 1 d D U . . .
H30_29 H 0.4144 0.2397 -0.0724 0.066 Uiso 1 1 calc R U . . .
C31_29 C 0.3690(8) 0.2584(8) -0.0625(5) 0.058(9) Uiso 1 1 d D U . . .
H31_29 H 0.3527 0.2566 -0.0829 0.069 Uiso 1 1 calc R U . . .
C32_29 C 0.3570(7) 0.2710(8) -0.0381(5) 0.054(8) Uiso 1 1 d D U . . .
H32_29 H 0.3323 0.2784 -0.0421 0.065 Uiso 1 1 calc R U . . .
C10A_29 C 0.4186(10) 0.2975(12) 0.1522(6) 0.080(14) Uiso 1 1 d D U . . .
H10A_29 H 0.4437 0.2911 0.1524 0.121 Uiso 1 1 calc R U . . .
H10B_29 H 0.4064 0.2792 0.1573 0.121 Uiso 1 1 calc R U . . .
H10C_29 H 0.4221 0.3231 0.1675 0.121 Uiso 1 1 calc R U . . .
C11A_29 C 0.4439(8) 0.2686(12) 0.0972(8) 0.094(14) Uiso 1 1 d D U . . .
H11A_29 H 0.4404 0.2408 0.0893 0.141 Uiso 1 1 calc R U . . .
H11B_29 H 0.4614 0.2788 0.1193 0.141 Uiso 1 1 calc R U . . .
H11C_29 H 0.4549 0.2778 0.0853 0.141 Uiso 1 1 calc R U . . .
C17A_29 C 0.3102(12) 0.4160(7) 0.0949(9) 0.074(13) Uiso 1 1 d D U . . .
H17A_29 H 0.2826 0.4130 0.0907 0.112 Uiso 1 1 calc R U . . .
H17B_29 H 0.3157 0.4331 0.0855 0.112 Uiso 1 1 calc R U . . .
H17C_29 H 0.3252 0.4267 0.1175 0.112 Uiso 1 1 calc R U . . .
C18A_29 C 0.3493(14) 0.3991(9) 0.0467(10) 0.105(15) Uiso 1 1 d D U . . .
H18A_29 H 0.3639 0.3885 0.0339 0.157 Uiso 1 1 calc R U . . .
H18B_29 H 0.3646 0.4224 0.0641 0.157 Uiso 1 1 calc R U . . .
H18C_29 H 0.3250 0.4048 0.0340 0.157 Uiso 1 1 calc R U . . .
C23A_29 C 0.2304(8) 0.2314(9) 0.0426(8) 0.052(12) Uiso 1 1 d D U . . .
H23A_29 H 0.2081 0.2362 0.0270 0.079 Uiso 1 1 calc R U . . .
H23B_29 H 0.2280 0.2401 0.0627 0.079 Uiso 1 1 calc R U . . .
H23C_29 H 0.2315 0.2041 0.0358 0.079 Uiso 1 1 calc R U . . .
C24A_29 C 0.2526(9) 0.2213(9) -0.0133(5) 0.059(13) Uiso 1 1 d D U . . .
H24A_29 H 0.2382 0.2356 -0.0258 0.089 Uiso 1 1 calc R U . . .
H24B_29 H 0.2345 0.2036 -0.0122 0.089 Uiso 1 1 calc R U . . .
H24C_29 H 0.2690 0.2070 -0.0230 0.089 Uiso 1 1 calc R U . . .
C1_30 C 0.5975(5) 0.2068(6) 0.0031(5) 0.070(8) Uiso 1 1 d D U . . .
C2_30 C 0.5636(6) 0.2210(7) 0.0026(6) 0.052(8) Uiso 1 1 d D U . . .
H2_30 H 0.5660 0.2442 0.0191 0.062 Uiso 1 1 calc R U . . .
N3_30 N 0.5282(6) 0.2055(7) -0.0188(6) 0.045(8) Uiso 1 1 d D U . . .
C4_30 C 0.5243(7) 0.1727(8) -0.0417(6) 0.054(9) Uiso 1 1 d D U . . .
H4_30 H 0.4992 0.1612 -0.0571 0.065 Uiso 1 1 calc R U . . .
C5_30 C 0.5552(8) 0.1546(7) -0.0440(6) 0.068(9) Uiso 1 1 d D U . . .
H5_30 H 0.5517 0.1310 -0.0604 0.082 Uiso 1 1 calc R U . . .
C6_30 C 0.5914(7) 0.1723(7) -0.0215(6) 0.071(9) Uiso 1 1 d D U . . .
H6_30 H 0.6131 0.1604 -0.0227 0.085 Uiso 1 1 calc R U . . .
B7_30 B 0.6400(6) 0.2269(8) 0.0280(6) 0.096(7) Uiso 1 1 d D U . . .
O8_30 O 0.6390(7) 0.2617(7) 0.0498(6) 0.124(8) Uiso 1 1 d D U . . .
N9_30 N 0.6734(7) 0.2785(7) 0.0734(6) 0.126(9) Uiso 1 1 d D U . . .
C10_30 C 0.6746(7) 0.3051(7) 0.0985(6) 0.123(9) Uiso 1 1 d D U . . .
C11_30 C 0.7148(7) 0.3202(7) 0.1220(5) 0.106(9) Uiso 1 1 d D U . . .
N12_30 N 0.7400(7) 0.3019(7) 0.1139(6) 0.092(9) Uiso 1 1 d D U . . .
O13_30 O 0.7766(6) 0.3134(7) 0.1318(6) 0.084(8) Uiso 1 1 d D U . . .
B14_30 B 0.8017(6) 0.2903(8) 0.1204(6) 0.080(7) Uiso 1 1 d D U . . .
O15_30 O 0.6539(7) 0.2009(7) 0.0431(6) 0.087(8) Uiso 1 1 d D U . . .
N16_30 N 0.6905(7) 0.2102(6) 0.0631(6) 0.069(8) Uiso 1 1 d D U . . .
C17_30 C 0.7073(6) 0.1854(6) 0.0737(5) 0.054(8) Uiso 1 1 d D U . . .
C18_30 C 0.7482(6) 0.2000(6) 0.0953(5) 0.055(8) Uiso 1 1 d D U . . .
N19_30 N 0.7578(7) 0.2341(6) 0.0980(6) 0.067(8) Uiso 1 1 d D U . . .
O20_30 O 0.7934(6) 0.2519(6) 0.1176(6) 0.077(7) Uiso 1 1 d D U . . .
O21_30 O 0.6623(7) 0.2340(8) 0.0119(6) 0.112(8) Uiso 1 1 d D U . . .
N22_30 N 0.6993(7) 0.2488(8) 0.0301(6) 0.106(9) Uiso 1 1 d D U . . .
C23_30 C 0.7209(7) 0.2574(7) 0.0177(5) 0.099(9) Uiso 1 1 d D U . . .
C24_30 C 0.7610(6) 0.2735(7) 0.0412(5) 0.095(9) Uiso 1 1 d D U . . .
N25_30 N 0.7643(7) 0.2788(8) 0.0691(5) 0.095(9) Uiso 1 1 d D U . . .
O26_30 O 0.7991(7) 0.2940(7) 0.0925(5) 0.093(8) Uiso 1 1 d D U . . .
C27_30 C 0.8454(6) 0.3055(6) 0.1447(5) 0.069(8) Uiso 1 1 d D U . . .
C28_30 C 0.8573(7) 0.3362(7) 0.1729(5) 0.061(9) Uiso 1 1 d D U . . .
H28_30 H 0.8378 0.3497 0.1772 0.073 Uiso 1 1 calc R U . . .
N29_30 N 0.8930(8) 0.3486(7) 0.1947(5) 0.059(8) Uiso 1 1 d D U . . .
C30_30 C 0.9207(7) 0.3301(8) 0.1887(6) 0.069(9) Uiso 1 1 d D U . . .
H30_30 H 0.9464 0.3384 0.2037 0.082 Uiso 1 1 calc R U . . .
C31_30 C 0.9136(6) 0.2993(8) 0.1615(7) 0.071(9) Uiso 1 1 d D U . . .
H31_30 H 0.9338 0.2866 0.1577 0.085 Uiso 1 1 calc R U . . .
C32_30 C 0.8759(7) 0.2877(7) 0.1399(6) 0.073(9) Uiso 1 1 d D U . . .
H32_30 H 0.8704 0.2667 0.1210 0.087 Uiso 1 1 calc R U . . .
C10A_30 C 0.6400(9) 0.3200(12) 0.1039(10) 0.131(16) Uiso 1 1 d D U . . .
H10A_30 H 0.6241 0.3269 0.0864 0.197 Uiso 1 1 calc R U . . .
H10B_30 H 0.6487 0.3425 0.1233 0.197 Uiso 1 1 calc R U . . .
H10C_30 H 0.6248 0.3003 0.1056 0.197 Uiso 1 1 calc R U . . .
C11A_30 C 0.7243(11) 0.3542(10) 0.1516(7) 0.103(15) Uiso 1 1 d D U . . .
H11A_30 H 0.7524 0.3620 0.1620 0.154 Uiso 1 1 calc R U . . .
H11B_30 H 0.7147 0.3477 0.1654 0.154 Uiso 1 1 calc R U . . .
H11C_30 H 0.7122 0.3751 0.1466 0.154 Uiso 1 1 calc R U . . .
C17A_30 C 0.6884(9) 0.1461(7) 0.0655(9) 0.048(12) Uiso 1 1 d D U . . .
H17A_30 H 0.6798 0.1320 0.0431 0.073 Uiso 1 1 calc R U . . .
H17B_30 H 0.6662 0.1475 0.0713 0.073 Uiso 1 1 calc R U . . .
H17C_30 H 0.7069 0.1330 0.0769 0.073 Uiso 1 1 calc R U . . .
C18A_30 C 0.7746(9) 0.1780(9) 0.1119(9) 0.057(13) Uiso 1 1 d D U . . .
H18A_30 H 0.7744 0.1533 0.0967 0.086 Uiso 1 1 calc R U . . .
H18B_30 H 0.7657 0.1741 0.1270 0.086 Uiso 1 1 calc R U . . .
H18C_30 H 0.8008 0.1922 0.1228 0.086 Uiso 1 1 calc R U . . .
C23A_30 C 0.7078(11) 0.2527(13) -0.0159(6) 0.103(15) Uiso 1 1 d D U . . .
H23A_30 H 0.7090 0.2267 -0.0283 0.154 Uiso 1 1 calc R U . . .
H23B_30 H 0.7246 0.2707 -0.0180 0.154 Uiso 1 1 calc R U . . .
H23C_30 H 0.6812 0.2577 -0.0235 0.154 Uiso 1 1 calc R U . . .
C24A_30 C 0.7925(9) 0.2822(12) 0.0318(8) 0.084(14) Uiso 1 1 d D U . . .
H24A_30 H 0.7812 0.2825 0.0107 0.126 Uiso 1 1 calc R U . . .
H24B_30 H 0.8093 0.2628 0.0323 0.126 Uiso 1 1 calc R U . . .
H24C_30 H 0.8076 0.3072 0.0464 0.126 Uiso 1 1 calc R U . . .
C1_31 C 0.8382(6) 0.4553(6) 0.4714(5) 0.056(7) Uiso 1 1 d D U . . .
C2_31 C 0.8059(6) 0.4692(7) 0.4755(6) 0.052(8) Uiso 1 1 d D U . . .
H2_31 H 0.7891 0.4774 0.4599 0.062 Uiso 1 1 calc R U . . .
N3_31 N 0.7963(7) 0.4721(7) 0.4995(6) 0.052(8) Uiso 1 1 d D U . . .
C4_31 C 0.8198(9) 0.4614(8) 0.5218(6) 0.049(9) Uiso 1 1 d D U . . .
H4_31 H 0.8136 0.4639 0.5392 0.059 Uiso 1 1 calc R U . . .
C5_31 C 0.8527(8) 0.4469(8) 0.5207(5) 0.051(9) Uiso 1 1 d D U . . .
H5_31 H 0.8692 0.4396 0.5370 0.061 Uiso 1 1 calc R U . . .
C6_31 C 0.8611(7) 0.4433(8) 0.4950(6) 0.057(9) Uiso 1 1 d D U . . .
H6_31 H 0.8830 0.4324 0.4934 0.069 Uiso 1 1 calc R U . . .
B7_31 B 0.8500(8) 0.4558(8) 0.4437(5) 0.070(7) Uiso 1 1 d D U . . .
O8_31 O 0.8883(7) 0.4461(8) 0.4508(6) 0.088(8) Uiso 1 1 d D U . . .
N9_31 N 0.9058(6) 0.4537(8) 0.4340(6) 0.086(8) Uiso 1 1 d D U . . .
C10_31 C 0.9423(6) 0.4530(6) 0.4418(5) 0.067(8) Uiso 1 1 d D U . . .
C11_31 C 0.9566(6) 0.4602(6) 0.4196(5) 0.063(8) Uiso 1 1 d D U . . .
N12_31 N 0.9302(6) 0.4663(7) 0.3971(5) 0.071(8) Uiso 1 1 d D U . . .
O13_31 O 0.9380(7) 0.4708(7) 0.3743(5) 0.072(7) Uiso 1 1 d D U . . .
B14_31 B 0.9045(8) 0.4723(8) 0.3485(5) 0.067(7) Uiso 1 1 d D U . . .
O15_31 O 0.8513(8) 0.4949(6) 0.4459(6) 0.070(7) Uiso 1 1 d D U . . .
N16_31 N 0.8590(8) 0.5006(6) 0.4235(6) 0.066(8) Uiso 1 1 d D U . . .
C17_31 C 0.8569(7) 0.5332(6) 0.4210(5) 0.062(8) Uiso 1 1 d D U . . .
C18_31 C 0.8678(7) 0.5365(6) 0.3961(5) 0.064(8) Uiso 1 1 d D U . . .
N19_31 N 0.8756(8) 0.5047(6) 0.3811(6) 0.075(8) Uiso 1 1 d D U . . .
O20_31 O 0.8861(8) 0.5040(7) 0.3579(6) 0.080(7) Uiso 1 1 d D U . . .
O21_31 O 0.8243(7) 0.4298(6) 0.4139(5) 0.070(7) Uiso 1 1 d D U . . .
N22_31 N 0.8355(7) 0.4281(6) 0.3910(5) 0.069(8) Uiso 1 1 d D U . . .
C23_31 C 0.8165(6) 0.4030(6) 0.3635(5) 0.056(8) Uiso 1 1 d D U . . .
C24_31 C 0.8335(6) 0.4045(6) 0.3413(5) 0.056(8) Uiso 1 1 d D U . . .
N25_31 N 0.8628(7) 0.4307(6) 0.3530(5) 0.073(8) Uiso 1 1 d D U . . .
O26_31 O 0.8793(7) 0.4366(6) 0.3353(5) 0.079(7) Uiso 1 1 d D U . . .
C27_31 C 0.9190(6) 0.4745(6) 0.3226(4) 0.050(7) Uiso 1 1 d D U . . .
C28_31 C 0.9092(7) 0.4460(6) 0.2934(5) 0.035(8) Uiso 1 1 d D U . . .
H28_31 H 0.8914 0.4246 0.2884 0.042 Uiso 1 1 calc R U . . .
N29_31 N 0.9222(7) 0.4456(6) 0.2717(4) 0.027(7) Uiso 1 1 d D U . . .
C30_31 C 0.9476(7) 0.4750(7) 0.2783(6) 0.031(8) Uiso 1 1 d D U . . .
H30_31 H 0.9580 0.4747 0.2635 0.037 Uiso 1 1 calc R U . . .
C31_31 C 0.9593(7) 0.5060(7) 0.3061(6) 0.034(8) Uiso 1 1 d D U . . .
H31_31 H 0.9768 0.5272 0.3102 0.041 Uiso 1 1 calc R U . . .
C32_31 C 0.9446(7) 0.5053(6) 0.3277(5) 0.047(8) Uiso 1 1 d D U . . .
H32_31 H 0.9523 0.5265 0.3468 0.057 Uiso 1 1 calc R U . . .
C10A_31 C 0.9681(8) 0.4453(11) 0.4696(7) 0.049(12) Uiso 1 1 d D U . . .
H10A_31 H 0.9602 0.4194 0.4672 0.073 Uiso 1 1 calc R U . . .
H10B_31 H 0.9663 0.4633 0.4884 0.073 Uiso 1 1 calc R U . . .
H10C_31 H 0.9948 0.4483 0.4714 0.073 Uiso 1 1 calc R U . . .
C11A_31 C 0.9978(7) 0.4591(11) 0.4234(8) 0.057(12) Uiso 1 1 d D U . . .
H11A_31 H 0.9993 0.4532 0.4031 0.085 Uiso 1 1 calc R U . . .
H11B_31 H 1.0075 0.4395 0.4317 0.085 Uiso 1 1 calc R U . . .
H11C_31 H 1.0133 0.4839 0.4379 0.085 Uiso 1 1 calc R U . . .
C17A_31 C 0.8456(11) 0.5659(7) 0.4419(8) 0.045(12) Uiso 1 1 d D U . . .
H17A_31 H 0.8579 0.5899 0.4435 0.068 Uiso 1 1 calc R U . . .
H17B_31 H 0.8541 0.5646 0.4627 0.068 Uiso 1 1 calc R U . . .
H17C_31 H 0.8176 0.5645 0.4332 0.068 Uiso 1 1 calc R U . . .
C18A_31 C 0.8695(13) 0.5719(7) 0.3892(9) 0.080(14) Uiso 1 1 d D U . . .
H18A_31 H 0.8541 0.5663 0.3671 0.119 Uiso 1 1 calc R U . . .
H18B_31 H 0.8963 0.5814 0.3943 0.119 Uiso 1 1 calc R U . . .
H18C_31 H 0.8592 0.5913 0.4019 0.119 Uiso 1 1 calc R U . . .
C23A_31 C 0.7819(8) 0.3753(8) 0.3551(7) 0.049(12) Uiso 1 1 d D U . . .
H23A_31 H 0.7590 0.3812 0.3409 0.074 Uiso 1 1 calc R U . . .
H23B_31 H 0.7782 0.3771 0.3740 0.074 Uiso 1 1 calc R U . . .
H23C_31 H 0.7858 0.3494 0.3449 0.074 Uiso 1 1 calc R U . . .
C24A_31 C 0.8165(10) 0.3778(9) 0.3078(5) 0.053(12) Uiso 1 1 d D U . . .
H24A_31 H 0.8105 0.3924 0.2942 0.080 Uiso 1 1 calc R U . . .
H24B_31 H 0.7929 0.3623 0.3038 0.080 Uiso 1 1 calc R U . . .
H24C_31 H 0.8351 0.3613 0.3036 0.080 Uiso 1 1 calc R U . . .
C1_32 C 0.4004(5) 0.3440(6) 0.3308(5) 0.048(7) Uiso 1 1 d D U . . .
C2_32 C 0.3794(6) 0.3442(7) 0.3012(5) 0.032(8) Uiso 1 1 d D U . . .
H2_32 H 0.3914 0.3594 0.2942 0.039 Uiso 1 1 calc R U . . .
N3_32 N 0.3443(6) 0.3253(6) 0.2817(4) 0.029(7) Uiso 1 1 d D U . . .
C4_32 C 0.3271(6) 0.3040(7) 0.2914(6) 0.033(8) Uiso 1 1 d D U . . .
H4_32 H 0.3018 0.2905 0.2779 0.039 Uiso 1 1 calc R U . . .
C5_32 C 0.3443(7) 0.3008(7) 0.3200(6) 0.037(8) Uiso 1 1 d D U . . .
H5_32 H 0.3314 0.2856 0.3264 0.044 Uiso 1 1 calc R U . . .
C6_32 C 0.3812(6) 0.3205(7) 0.3392(5) 0.041(8) Uiso 1 1 d D U . . .
H6_32 H 0.3939 0.3179 0.3587 0.050 Uiso 1 1 calc R U . . .
B7_32 B 0.4417(6) 0.3687(7) 0.3536(6) 0.068(7) Uiso 1 1 d D U . . .
O8_32 O 0.4559(7) 0.3569(7) 0.3798(5) 0.086(8) Uiso 1 1 d D U . . .
N9_32 N 0.4861(7) 0.3823(7) 0.4036(5) 0.084(8) Uiso 1 1 d D U . . .
C10_32 C 0.4978(6) 0.3771(6) 0.4297(5) 0.078(9) Uiso 1 1 d D U . . .
C11_32 C 0.5321(6) 0.4052(6) 0.4535(5) 0.078(9) Uiso 1 1 d D U . . .
N12_32 N 0.5419(7) 0.4291(7) 0.4431(5) 0.080(8) Uiso 1 1 d D U . . .
O13_32 O 0.5725(7) 0.4556(6) 0.4623(5) 0.072(7) Uiso 1 1 d D U . . .
B14_32 B 0.5883(6) 0.4738(7) 0.4467(5) 0.075(7) Uiso 1 1 d D U . . .
O15_32 O 0.4339(6) 0.4072(6) 0.3613(6) 0.071(7) Uiso 1 1 d D U . . .
N16_32 N 0.4654(7) 0.4330(6) 0.3788(6) 0.066(8) Uiso 1 1 d D U . . .
C17_32 C 0.4641(6) 0.4675(6) 0.3803(5) 0.066(9) Uiso 1 1 d D U . . .
C18_32 C 0.5013(6) 0.4926(6) 0.4012(5) 0.072(9) Uiso 1 1 d D U . . .
N19_32 N 0.5265(7) 0.4738(6) 0.4133(6) 0.082(8) Uiso 1 1 d D U . . .
O20_32 O 0.5626(6) 0.4943(6) 0.4314(6) 0.088(8) Uiso 1 1 d D U . . .
O21_32 O 0.4689(6) 0.3631(7) 0.3389(5) 0.071(7) Uiso 1 1 d D U . . .
N22_32 N 0.5043(6) 0.3815(7) 0.3584(5) 0.063(8) Uiso 1 1 d D U . . .
C23_32 C 0.5329(6) 0.3746(6) 0.3500(5) 0.064(8) Uiso 1 1 d D U . . .
C24_32 C 0.5696(6) 0.3986(6) 0.3745(5) 0.079(9) Uiso 1 1 d D U . . .
N25_32 N 0.5671(7) 0.4209(7) 0.3997(5) 0.097(9) Uiso 1 1 d D U . . .
O26_32 O 0.5973(7) 0.4440(7) 0.4243(5) 0.096(8) Uiso 1 1 d D U . . .
C27_32 C 0.6270(5) 0.5010(6) 0.4729(5) 0.050(7) Uiso 1 1 d D U . . .
C28_32 C 0.6636(6) 0.4914(6) 0.4776(6) 0.038(8) Uiso 1 1 d D U . . .
H28_32 H 0.6650 0.4678 0.4634 0.046 Uiso 1 1 calc R U . . .
N29_32 N 0.6969(5) 0.5117(7) 0.4998(6) 0.034(8) Uiso 1 1 d D U . . .
C30_32 C 0.6959(7) 0.5450(7) 0.5202(6) 0.040(8) Uiso 1 1 d D U . . .
H30_32 H 0.7193 0.5598 0.5364 0.048 Uiso 1 1 calc R U . . .
C31_32 C 0.6613(7) 0.5586(6) 0.5185(5) 0.043(8) Uiso 1 1 d D U . . .
H31_32 H 0.6608 0.5823 0.5330 0.051 Uiso 1 1 calc R U . . .
C32_32 C 0.6278(6) 0.5362(6) 0.4947(6) 0.044(8) Uiso 1 1 d D U . . .
H32_32 H 0.6040 0.5452 0.4932 0.052 Uiso 1 1 calc R U . . .
C10A_32 C 0.4796(11) 0.3459(9) 0.4349(8) 0.082(14) Uiso 1 1 d D U . . .
H10A_32 H 0.4515 0.3451 0.4268 0.123 Uiso 1 1 calc R U . . .
H10B_32 H 0.4895 0.3509 0.4572 0.123 Uiso 1 1 calc R U . . .
H10C_32 H 0.4857 0.3216 0.4240 0.123 Uiso 1 1 calc R U . . .
C11A_32 C 0.5520(11) 0.4040(11) 0.4854(6) 0.084(14) Uiso 1 1 d D U . . .
H11A_32 H 0.5347 0.3887 0.4893 0.126 Uiso 1 1 calc R U . . .
H11B_32 H 0.5588 0.4299 0.5011 0.126 Uiso 1 1 calc R U . . .
H11C_32 H 0.5755 0.3926 0.4867 0.126 Uiso 1 1 calc R U . . .
C17A_32 C 0.4289(8) 0.4813(9) 0.3633(9) 0.066(13) Uiso 1 1 d D U . . .
H17A_32 H 0.4230 0.4707 0.3409 0.099 Uiso 1 1 calc R U . . .
H17B_32 H 0.4337 0.5091 0.3708 0.099 Uiso 1 1 calc R U . . .
H17C_32 H 0.4070 0.4732 0.3671 0.099 Uiso 1 1 calc R U . . .
C18A_32 C 0.5084(11) 0.5338(7) 0.4064(10) 0.085(14) Uiso 1 1 d D U . . .
H18A_32 H 0.5284 0.5381 0.3992 0.128 Uiso 1 1 calc R U . . .
H18B_32 H 0.5169 0.5490 0.4287 0.128 Uiso 1 1 calc R U . . .
H18C_32 H 0.4845 0.5412 0.3947 0.128 Uiso 1 1 calc R U . . .
C23A_32 C 0.5289(10) 0.3462(9) 0.3191(6) 0.059(13) Uiso 1 1 d D U . . .
H23A_32 H 0.5015 0.3372 0.3057 0.089 Uiso 1 1 calc R U . . .
H23B_32 H 0.5416 0.3247 0.3221 0.089 Uiso 1 1 calc R U . . .
H23C_32 H 0.5410 0.3581 0.3092 0.089 Uiso 1 1 calc R U . . .
C24A_32 C 0.6066(8) 0.3970(11) 0.3697(9) 0.090(14) Uiso 1 1 d D U . . .
H24A_32 H 0.6024 0.3769 0.3496 0.135 Uiso 1 1 calc R U . . .
H24B_32 H 0.6263 0.3916 0.3866 0.135 Uiso 1 1 calc R U . . .
H24C_32 H 0.6153 0.4215 0.3697 0.135 Uiso 1 1 calc R U . . .
B1_61 B 0.6750(7) 0.4169(6) 0.2645(5) 0.124(8) Uiso 1 1 d D U . . .
C2_61 C 0.6322(7) 0.4125(7) 0.2657(6) 0.127(9) Uiso 1 1 d D U . . .
C3_61 C 0.6274(9) 0.4115(10) 0.2921(6) 0.130(10) Uiso 1 1 d D U . . .
H3_61 H 0.6497 0.4144 0.3102 0.156 Uiso 1 1 calc R U . . .
C4_61 C 0.5914(10) 0.4066(10) 0.2928(9) 0.132(11) Uiso 1 1 d D U . . .
H4_61 H 0.5894 0.4061 0.3112 0.159 Uiso 1 1 calc R U . . .
C5_61 C 0.5586(9) 0.4024(10) 0.2669(10) 0.135(11) Uiso 1 1 d D U . . .
H5_61 H 0.5339 0.3990 0.2673 0.162 Uiso 1 1 calc R U . . .
C6_61 C 0.5620(7) 0.4032(11) 0.2404(9) 0.132(11) Uiso 1 1 d D U . . .
H6_61 H 0.5395 0.4000 0.2223 0.158 Uiso 1 1 calc R U . . .
C7_61 C 0.5981(8) 0.4086(10) 0.2401(7) 0.130(10) Uiso 1 1 d D U . . .
H7_61 H 0.5999 0.4097 0.2218 0.156 Uiso 1 1 calc R U . . .
C8_61 C 0.6716(7) 0.4292(7) 0.2349(5) 0.112(9) Uiso 1 1 d D U . . .
C9_61 C 0.6569(10) 0.4028(7) 0.2043(6) 0.107(10) Uiso 1 1 d D U . . .
H9_61 H 0.6490 0.3771 0.2005 0.128 Uiso 1 1 calc R U . . .
C10_61 C 0.6536(11) 0.4130(10) 0.1793(6) 0.109(11) Uiso 1 1 d D U . . .
H10_61 H 0.6434 0.3944 0.1587 0.131 Uiso 1 1 calc R U . . .
C11_61 C 0.6653(11) 0.4501(11) 0.1842(7) 0.111(11) Uiso 1 1 d D U . . .
H11_61 H 0.6630 0.4571 0.1670 0.133 Uiso 1 1 calc R U . . .
C12_61 C 0.6803(11) 0.4772(9) 0.2143(8) 0.113(11) Uiso 1 1 d D U . . .
H12_61 H 0.6885 0.5028 0.2179 0.135 Uiso 1 1 calc R U . . .
C13_61 C 0.6831(10) 0.4665(7) 0.2389(7) 0.113(10) Uiso 1 1 d D U . . .
H13_61 H 0.6934 0.4852 0.2594 0.136 Uiso 1 1 calc R U . . .
C20_61 C 0.6910(8) 0.3760(7) 0.2613(6) 0.137(10) Uiso 1 1 d D U . . .
C14_61 C 0.7047(7) 0.4514(7) 0.2962(5) 0.113(9) Uiso 1 1 d D U . . .
C25_61 C 0.7158(10) 0.3638(9) 0.2460(8) 0.143(11) Uiso 1 1 d D U . . .
H25_61 H 0.7228 0.3792 0.2366 0.171 Uiso 1 1 calc R U . . .
C15_61 C 0.6930(8) 0.4852(8) 0.3102(7) 0.106(10) Uiso 1 1 d D U . . .
H15_61 H 0.6667 0.4881 0.3014 0.127 Uiso 1 1 calc R U . . .
C24_61 C 0.7304(11) 0.3302(10) 0.2441(10) 0.147(12) Uiso 1 1 d D U . . .
H24_61 H 0.7473 0.3230 0.2336 0.176 Uiso 1 1 calc R U . . .
C16_61 C 0.7181(11) 0.5145(7) 0.3365(7) 0.103(10) Uiso 1 1 d D U . . .
H16_61 H 0.7090 0.5369 0.3454 0.123 Uiso 1 1 calc R U . . .
C23_61 C 0.7207(12) 0.3069(9) 0.2574(10) 0.151(13) Uiso 1 1 d D U . . .
H23_61 H 0.7309 0.2839 0.2562 0.182 Uiso 1 1 calc R U . . .
C17_61 C 0.7566(10) 0.5113(9) 0.3497(7) 0.098(10) Uiso 1 1 d D U . . .
H17_61 H 0.7740 0.5314 0.3677 0.118 Uiso 1 1 calc R U . . .
C22_61 C 0.6959(13) 0.3177(9) 0.2723(10) 0.155(13) Uiso 1 1 d D U . . .
H22_61 H 0.6887 0.3019 0.2813 0.186 Uiso 1 1 calc R U . . .
C18_61 C 0.7694(7) 0.4784(10) 0.3363(7) 0.102(10) Uiso 1 1 d D U . . .
H18_61 H 0.7958 0.4759 0.3450 0.123 Uiso 1 1 calc R U . . .
C21_61 C 0.6815(11) 0.3515(9) 0.2741(9) 0.150(12) Uiso 1 1 d D U . . .
H21_61 H 0.6645 0.3583 0.2845 0.181 Uiso 1 1 calc R U . . .
C19_61 C 0.7437(7) 0.4492(8) 0.3104(7) 0.107(10) Uiso 1 1 d D U . . .
H19_61 H 0.7529 0.4266 0.3019 0.128 Uiso 1 1 calc R U . . .
B1_91 B 0.6506(12) 0.1819(11) 0.2430(9) 0.140(12) Uiso 1 1 d D U . . .
F2_91 F 0.6391(10) 0.2167(9) 0.2445(8) 0.138(12) Uiso 1 1 d D U . . .
F3_91 F 0.6235(10) 0.1609(10) 0.2465(9) 0.160(13) Uiso 1 1 d D U . . .
F4_91 F 0.6526(10) 0.1591(9) 0.2157(7) 0.137(12) Uiso 1 1 d D U . . .
F5_91 F 0.6820(9) 0.1855(9) 0.2683(8) 0.131(12) Uiso 1 1 d D U . . .
B1_92a B 0.4226(14) 0.3286(14) 0.2355(12) 0.089(15) Uiso 0.5 1 d D U P A 1
F2_92a F 0.3975(13) 0.3537(12) 0.2372(11) 0.069(15) Uiso 0.5 1 d D U P A 1
F3_92a F 0.4539(13) 0.3414(14) 0.2316(12) 0.091(16) Uiso 0.5 1 d D U P A 1
F4_92a F 0.4357(17) 0.3215(16) 0.2626(12) 0.125(18) Uiso 0.5 1 d D U P A 1
F5_92a F 0.4011(16) 0.2976(13) 0.2101(12) 0.112(18) Uiso 0.5 1 d D U P A 1
B1_93 B 0.5200(10) 0.2838(10) 0.0658(8) 0.096(11) Uiso 1 1 d D U . . .
F2_93 F 0.5345(8) 0.2935(8) 0.0978(6) 0.097(10) Uiso 1 1 d D U . . .
F3_93 F 0.5067(8) 0.2454(7) 0.0508(7) 0.098(10) Uiso 1 1 d D U . . .
F4_93 F 0.5500(8) 0.2925(8) 0.0583(7) 0.096(10) Uiso 1 1 d D U . . .
F5_93 F 0.4908(8) 0.3041(7) 0.0564(6) 0.089(9) Uiso 1 1 d D U . . .
N1_132 N 0.5765(16) 0.5569(15) 0.2143(13) 0.138(18) Uiso 1 1 d D U . . .
C2_132 C 0.6044(19) 0.558(2) 0.2346(16) 0.149(19) Uiso 1 1 d D U . . .
C3_132 C 0.6388(19) 0.557(2) 0.2607(15) 0.18(2) Uiso 1 1 d D U . . .
H3A_132 H 0.6550 0.5397 0.2524 0.271 Uiso 1 1 calc R U . . .
H3B_132 H 0.6310 0.5469 0.2739 0.271 Uiso 1 1 calc R U . . .
H3C_132 H 0.6535 0.5822 0.2730 0.271 Uiso 1 1 calc R U . . .
N1_133 N 0.8191(12) 0.3888(11) 0.2304(9) 0.071(13) Uiso 1 1 d D U . . .
C2_133 C 0.7975(14) 0.4099(15) 0.2282(13) 0.086(15) Uiso 1 1 d D U . . .
C3_133 C 0.7678(15) 0.4346(14) 0.2258(13) 0.106(17) Uiso 1 1 d D U . . .
H3A_133 H 0.7460 0.4228 0.2056 0.159 Uiso 1 1 calc R U . . .
H3B_133 H 0.7787 0.4592 0.2276 0.159 Uiso 1 1 calc R U . . .
H3C_133 H 0.7589 0.4381 0.2427 0.159 Uiso 1 1 calc R U . . .
N1_134 N 0.5341(13) 0.4613(13) 0.3372(11) 0.103(15) Uiso 1 1 d D U . . .
C2_134 C 0.5053(14) 0.4433(15) 0.3175(13) 0.097(15) Uiso 1 1 d D U . . .
C3_134 C 0.4649(14) 0.4264(14) 0.2988(12) 0.093(17) Uiso 1 1 d D U . . .
H3A_134 H 0.4503 0.4452 0.2921 0.139 Uiso 1 1 calc R U . . .
H3B_134 H 0.4543 0.4180 0.3113 0.139 Uiso 1 1 calc R U . . .
H3C_134 H 0.4630 0.4045 0.2804 0.139 Uiso 1 1 calc R U . . .
N1_135 N 0.4569(16) 0.1795(14) -0.1051(12) 0.123(17) Uiso 1 1 d D U . . .
C2_135 C 0.445(2) 0.1573(19) -0.1306(14) 0.152(19) Uiso 1 1 d D U . . .
C3_135 C 0.435(2) 0.1265(17) -0.1607(13) 0.17(2) Uiso 1 1 d D U . . .
H3A_135 H 0.4329 0.1372 -0.1765 0.255 Uiso 1 1 calc R U . . .
H3B_135 H 0.4109 0.1109 -0.1665 0.255 Uiso 1 1 calc R U . . .
H3C_135 H 0.4558 0.1107 -0.1592 0.255 Uiso 1 1 calc R U . . .
Fe21_202 Fe 0.45155(17) 0.16523(15) 0.24584(14) 0.0215(18) Uiso 1 1 d . . . . .
Fe22_202 Fe 0.40420(19) 0.52674(17) 0.23292(15) 0.035(2) Uiso 1 1 d . . . . .
Fe23_202 Fe 0.7742(2) 0.55900(18) 0.22121(16) 0.043(2) Uiso 1 1 d . . . . .
Fe24_202 Fe 0.81790(18) 0.20641(15) 0.24318(14) 0.0223(18) Uiso 1 1 d . . . . .
Fe25_202 Fe 0.50603(19) 0.08966(16) 0.07851(15) 0.032(2) Uiso 1 1 d . . . . .
Fe26_202 Fe 0.5498(2) 0.46421(19) 0.06136(17) 0.054(2) Uiso 1 1 d . . . . .
Fe27_202 Fe 0.6724(2) 0.6160(2) 0.38826(18) 0.069(3) Uiso 1 1 d . . . . .
Fe28_202 Fe 0.71995(18) 0.26351(15) 0.41480(14) 0.0223(18) Uiso 1 1 d . . . . .
Fe29_202 Fe 0.3343(2) 0.30377(17) 0.07037(15) 0.041(2) Uiso 1 1 d . . . . .
Fe30_202 Fe 0.7206(2) 0.25869(18) 0.07531(16) 0.047(2) Uiso 1 1 d . . . . .
Fe31_202 Fe 0.87731(19) 0.46428(17) 0.39650(15) 0.034(2) Uiso 1 1 d . . . . .
Fe32_202 Fe 0.5143(2) 0.42220(18) 0.40095(16) 0.046(2) Uiso 1 1 d . . . . .
Pd21_201 Pd 0.65093(9) 0.07946(8) 0.25075(7) 0.0158(10) Uiso 1 1 d . . . . .
Pd22_201 Pd 0.31875(10) 0.33160(9) 0.23959(8) 0.0323(11) Uiso 1 1 d . . . . .
Pd23_201 Pd 0.57407(13) 0.64671(12) 0.22107(10) 0.0719(15) Uiso 1 1 d . . . . .
Pd24_201 Pd 0.90780(10) 0.39747(9) 0.23302(8) 0.0249(10) Uiso 1 1 d . . . . .
Pd25_201 Pd 0.47891(11) 0.22878(9) -0.02202(8) 0.0363(11) Uiso 1 1 d . . . . .
Pd26_201 Pd 0.74704(10) 0.49232(9) 0.50049(8) 0.0304(11) Uiso 1 1 d . . . . .
B1_52 B 0.5391(6) 0.1390(5) 0.4261(5) 0.085(7) Uiso 1 1 d D U . . .
C20_52 C 0.5415(7) 0.0951(5) 0.4062(5) 0.074(8) Uiso 1 1 d D U . . .
C2_52 C 0.5079(7) 0.1363(7) 0.4417(6) 0.099(8) Uiso 1 1 d D U . . .
C25_52 C 0.5548(9) 0.0859(7) 0.3823(6) 0.069(9) Uiso 1 1 d D U . . .
H25_52 H 0.5629 0.1060 0.3774 0.083 Uiso 1 1 calc R U . . .
C3_52 C 0.5182(8) 0.1308(9) 0.4699(6) 0.112(10) Uiso 1 1 d D U . . .
H3_52 H 0.5442 0.1282 0.4803 0.134 Uiso 1 1 calc R U . . .
C24_52 C 0.5570(10) 0.0493(8) 0.3653(6) 0.077(10) Uiso 1 1 d D U . . .
H24_52 H 0.5665 0.0448 0.3494 0.092 Uiso 1 1 calc R U . . .
C4_52 C 0.4923(11) 0.1291(10) 0.4834(7) 0.116(10) Uiso 1 1 d D U . . .
H4_52 H 0.5008 0.1256 0.5027 0.139 Uiso 1 1 calc R U . . .
C23_52 C 0.5455(10) 0.0191(7) 0.3715(7) 0.080(10) Uiso 1 1 d D U . . .
H23_52 H 0.5469 -0.0062 0.3600 0.096 Uiso 1 1 calc R U . . .
C5_52 C 0.4544(10) 0.1324(10) 0.4689(9) 0.111(11) Uiso 1 1 d D U . . .
H5_52 H 0.4365 0.1312 0.4781 0.133 Uiso 1 1 calc R U . . .
C22_52 C 0.5317(10) 0.0270(6) 0.3948(8) 0.082(10) Uiso 1 1 d D U . . .
H22_52 H 0.5235 0.0068 0.3994 0.099 Uiso 1 1 calc R U . . .
C6_52 C 0.4428(7) 0.1375(10) 0.4409(9) 0.113(10) Uiso 1 1 d D U . . .
H6_52 H 0.4167 0.1395 0.4305 0.136 Uiso 1 1 calc R U . . .
C21_52 C 0.5297(9) 0.0639(7) 0.4116(7) 0.077(10) Uiso 1 1 d D U . . .
H21_52 H 0.5200 0.0682 0.4274 0.092 Uiso 1 1 calc R U . . .
C7_52 C 0.4691(7) 0.1397(9) 0.4279(7) 0.106(10) Uiso 1 1 d D U . . .
H7_52 H 0.4605 0.1436 0.4087 0.128 Uiso 1 1 calc R U . . .
C14_52 C 0.5813(6) 0.1616(6) 0.4539(5) 0.094(8) Uiso 1 1 d D U . . .
C8_52 C 0.5229(7) 0.1635(6) 0.4036(5) 0.073(8) Uiso 1 1 d D U . . .
C19_52 C 0.6156(7) 0.1493(8) 0.4526(7) 0.097(10) Uiso 1 1 d D U . . .
H19_52 H 0.6144 0.1291 0.4344 0.116 Uiso 1 1 calc R U . . .
C9_52 C 0.5023(9) 0.1460(6) 0.3715(5) 0.069(9) Uiso 1 1 d D U . . .
H9_52 H 0.5001 0.1192 0.3620 0.083 Uiso 1 1 calc R U . . .
C18_52 C 0.6512(7) 0.1655(10) 0.4768(8) 0.098(10) Uiso 1 1 d D U . . .
H18_52 H 0.6739 0.1562 0.4753 0.117 Uiso 1 1 calc R U . . .
C10_52 C 0.4849(9) 0.1661(9) 0.3529(5) 0.066(9) Uiso 1 1 d D U . . .
H10_52 H 0.4708 0.1532 0.3311 0.079 Uiso 1 1 calc R U . . .
C17_52 C 0.6535(8) 0.1952(10) 0.5032(7) 0.098(10) Uiso 1 1 d D U . . .
H17_52 H 0.6777 0.2061 0.5202 0.118 Uiso 1 1 calc R U . . .
C11_52 C 0.4881(9) 0.2050(9) 0.3661(7) 0.071(9) Uiso 1 1 d D U . . .
H11_52 H 0.4759 0.2189 0.3535 0.085 Uiso 1 1 calc R U . . .
C16_52 C 0.6204(9) 0.2089(8) 0.5049(6) 0.102(10) Uiso 1 1 d D U . . .
H16_52 H 0.6219 0.2298 0.5228 0.122 Uiso 1 1 calc R U . . .
C12_52 C 0.5091(10) 0.2239(6) 0.3978(7) 0.073(9) Uiso 1 1 d D U . . .
H12_52 H 0.5115 0.2507 0.4071 0.087 Uiso 1 1 calc R U . . .
C15_52 C 0.5849(8) 0.1924(7) 0.4805(6) 0.097(10) Uiso 1 1 d D U . . .
H15_52 H 0.5625 0.2024 0.4820 0.116 Uiso 1 1 calc R U . . .
C13_52 C 0.5264(9) 0.2030(6) 0.4159(6) 0.075(9) Uiso 1 1 d D U . . .
H13_52 H 0.5414 0.2161 0.4375 0.090 Uiso 1 1 calc R U . . .
B1_53 B 0.2332(6) 0.3605(6) 0.3439(5) 0.118(8) Uiso 1 1 d D U . . .
C2_53 C 0.2377(7) 0.3488(7) 0.3741(5) 0.123(9) Uiso 1 1 d D U . . .
C3_53 C 0.2671(9) 0.3289(9) 0.3851(7) 0.130(10) Uiso 1 1 d D U . . .
H3_53 H 0.2816 0.3186 0.3730 0.156 Uiso 1 1 calc R U . . .
C4_53 C 0.2760(10) 0.3235(11) 0.4130(8) 0.135(11) Uiso 1 1 d D U . . .
H4_53 H 0.2965 0.3102 0.4197 0.162 Uiso 1 1 calc R U . . .
C5_53 C 0.2550(12) 0.3376(11) 0.4310(7) 0.130(11) Uiso 1 1 d D U . . .
H5_53 H 0.2615 0.3349 0.4505 0.156 Uiso 1 1 calc R U . . .
C6_53 C 0.2245(12) 0.3556(11) 0.4200(7) 0.126(11) Uiso 1 1 d D U . . .
H6_53 H 0.2093 0.3647 0.4317 0.151 Uiso 1 1 calc R U . . .
C7_53 C 0.2160(9) 0.3606(10) 0.3920(7) 0.123(10) Uiso 1 1 d D U . . .
H7_53 H 0.1943 0.3725 0.3847 0.147 Uiso 1 1 calc R U . . .
C8_53 C 0.1946(7) 0.3802(7) 0.3327(6) 0.120(9) Uiso 1 1 d D U . . .
C9_53 C 0.1573(7) 0.3603(8) 0.3202(8) 0.117(10) Uiso 1 1 d D U . . .
H9_53 H 0.1543 0.3350 0.3195 0.140 Uiso 1 1 calc R U . . .
C10_53 C 0.1245(7) 0.3757(11) 0.3090(9) 0.114(11) Uiso 1 1 d D U . . .
H10_53 H 0.0997 0.3609 0.3003 0.137 Uiso 1 1 calc R U . . .
C11_53 C 0.1281(10) 0.4127(11) 0.3104(9) 0.125(11) Uiso 1 1 d D U . . .
H11_53 H 0.1058 0.4234 0.3025 0.151 Uiso 1 1 calc R U . . .
C12_53 C 0.1644(11) 0.4339(9) 0.3232(9) 0.132(11) Uiso 1 1 d D U . . .
H12_53 H 0.1671 0.4594 0.3245 0.159 Uiso 1 1 calc R U . . .
C13_53 C 0.1968(9) 0.4178(7) 0.3343(8) 0.126(10) Uiso 1 1 d D U . . .
H13_53 H 0.2215 0.4329 0.3432 0.151 Uiso 1 1 calc R U . . .
C14_53 C 0.2718(7) 0.3926(7) 0.3576(6) 0.108(8) Uiso 1 1 d D U . . .
C15_53 C 0.2776(8) 0.4273(7) 0.3822(7) 0.111(10) Uiso 1 1 d D U . . .
H15_53 H 0.2575 0.4334 0.3893 0.133 Uiso 1 1 calc R U . . .
C16_53 C 0.3115(10) 0.4528(7) 0.3964(7) 0.106(10) Uiso 1 1 d D U . . .
H16_53 H 0.3142 0.4761 0.4130 0.127 Uiso 1 1 calc R U . . .
C17_53 C 0.3414(8) 0.4448(9) 0.3867(8) 0.099(10) Uiso 1 1 d D U . . .
H17_53 H 0.3650 0.4619 0.3968 0.119 Uiso 1 1 calc R U . . .
C18_53 C 0.3364(8) 0.4112(10) 0.3621(8) 0.093(10) Uiso 1 1 d D U . . .
H18_53 H 0.3566 0.4052 0.3550 0.112 Uiso 1 1 calc R U . . .
C19_53 C 0.3020(8) 0.3864(8) 0.3477(7) 0.095(10) Uiso 1 1 d D U . . .
H19_53 H 0.2988 0.3641 0.3302 0.114 Uiso 1 1 calc R U . . .
C20_53 C 0.2290(7) 0.3272(7) 0.3107(5) 0.116(9) Uiso 1 1 d D U . . .
C21_53 C 0.2280(11) 0.3361(8) 0.2854(7) 0.119(11) Uiso 1 1 d D U . . .
H21_53 H 0.2308 0.3621 0.2879 0.143 Uiso 1 1 calc R U . . .
C22_53 C 0.2232(11) 0.3090(11) 0.2568(6) 0.117(12) Uiso 1 1 d D U . . .
H22_53 H 0.2229 0.3165 0.2403 0.140 Uiso 1 1 calc R U . . .
C23_53 C 0.2188(11) 0.2708(10) 0.2523(7) 0.116(12) Uiso 1 1 d D U . . .
H23_53 H 0.2151 0.2519 0.2328 0.139 Uiso 1 1 calc R U . . .
C24_53 C 0.2198(11) 0.2608(7) 0.2769(8) 0.116(11) Uiso 1 1 d D U . . .
H24_53 H 0.2170 0.2347 0.2743 0.140 Uiso 1 1 calc R U . . .
C25_53 C 0.2250(10) 0.2885(7) 0.3053(7) 0.116(11) Uiso 1 1 d D U . . .
H25_53 H 0.2258 0.2808 0.3218 0.139 Uiso 1 1 calc R U . . .
B1_54 B 0.1649(6) 0.4302(6) 0.0975(5) 0.103(7) Uiso 1 1 d D U . . .
C2_54 C 0.1319(7) 0.4413(7) 0.1120(6) 0.119(9) Uiso 1 1 d D U . . .
C3_54 C 0.0928(7) 0.4266(9) 0.0938(7) 0.126(10) Uiso 1 1 d D U . . .
H3_54 H 0.0858 0.4086 0.0732 0.151 Uiso 1 1 calc R U . . .
C4_54 C 0.0641(7) 0.4372(11) 0.1046(9) 0.131(11) Uiso 1 1 d D U . . .
H4_54 H 0.0380 0.4263 0.0916 0.157 Uiso 1 1 calc R U . . .
C5_54 C 0.0735(11) 0.4633(11) 0.1342(10) 0.139(11) Uiso 1 1 d D U . . .
H5_54 H 0.0539 0.4712 0.1416 0.167 Uiso 1 1 calc R U . . .
C6_54 C 0.1118(12) 0.4781(10) 0.1532(8) 0.144(11) Uiso 1 1 d D U . . .
H6_54 H 0.1186 0.4959 0.1738 0.173 Uiso 1 1 calc R U . . .
C7_54 C 0.1403(9) 0.4670(9) 0.1422(6) 0.135(10) Uiso 1 1 d D U . . .
H7_54 H 0.1665 0.4772 0.1557 0.163 Uiso 1 1 calc R U . . .
C8_54 C 0.2090(6) 0.4514(6) 0.1216(6) 0.097(8) Uiso 1 1 d D U . . .
C13_54 C 0.2318(8) 0.4389(8) 0.1448(7) 0.099(10) Uiso 1 1 d D U . . .
H13_54 H 0.2208 0.4184 0.1476 0.119 Uiso 1 1 calc R U . . .
C9_54 C 0.2274(8) 0.4815(8) 0.1189(7) 0.094(10) Uiso 1 1 d D U . . .
H9_54 H 0.2130 0.4915 0.1037 0.113 Uiso 1 1 calc R U . . .
C12_54 C 0.2698(8) 0.4550(10) 0.1640(7) 0.098(10) Uiso 1 1 d D U . . .
H12_54 H 0.2840 0.4459 0.1798 0.117 Uiso 1 1 calc R U . . .
C10_54 C 0.2655(8) 0.4975(8) 0.1374(8) 0.097(10) Uiso 1 1 d D U . . .
H10_54 H 0.2769 0.5176 0.1344 0.117 Uiso 1 1 calc R U . . .
C11_54 C 0.2870(7) 0.4843(9) 0.1603(8) 0.094(10) Uiso 1 1 d D U . . .
H11_54 H 0.3132 0.4952 0.1731 0.113 Uiso 1 1 calc R U . . .
C20_54 C 0.1524(7) 0.4429(7) 0.0671(6) 0.114(9) Uiso 1 1 d D U . . .
C14_54 C 0.1659(7) 0.3844(6) 0.0884(6) 0.083(8) Uiso 1 1 d D U . . .
C21_54 C 0.1471(11) 0.4190(8) 0.0371(6) 0.120(11) Uiso 1 1 d D U . . .
H21_54 H 0.1516 0.3935 0.0335 0.144 Uiso 1 1 calc R U . . .
C15_54 C 0.1478(9) 0.3623(7) 0.0986(7) 0.075(9) Uiso 1 1 d D U . . .
H15_54 H 0.1342 0.3743 0.1112 0.089 Uiso 1 1 calc R U . . .
C22_54 C 0.1355(12) 0.4312(11) 0.0122(6) 0.130(12) Uiso 1 1 d D U . . .
H22_54 H 0.1323 0.4142 -0.0079 0.156 Uiso 1 1 calc R U . . .
C16_54 C 0.1486(10) 0.3239(7) 0.0913(8) 0.075(10) Uiso 1 1 d D U . . .
H16_54 H 0.1355 0.3099 0.0985 0.090 Uiso 1 1 calc R U . . .
C23_54 C 0.1286(11) 0.4679(12) 0.0166(8) 0.135(12) Uiso 1 1 d D U . . .
H23_54 H 0.1205 0.4761 -0.0005 0.162 Uiso 1 1 calc R U . . .
C17_54 C 0.1687(10) 0.3058(7) 0.0735(8) 0.078(10) Uiso 1 1 d D U . . .
H17_54 H 0.1695 0.2794 0.0683 0.093 Uiso 1 1 calc R U . . .
C24_54 C 0.1334(12) 0.4925(9) 0.0460(9) 0.133(12) Uiso 1 1 d D U . . .
H24_54 H 0.1286 0.5179 0.0493 0.159 Uiso 1 1 calc R U . . .
C18_54 C 0.1873(9) 0.3265(7) 0.0633(7) 0.080(10) Uiso 1 1 d D U . . .
H18_54 H 0.2014 0.3144 0.0513 0.096 Uiso 1 1 calc R U . . .
C25_54 C 0.1455(11) 0.4800(7) 0.0705(7) 0.126(11) Uiso 1 1 d D U . . .
H25_54 H 0.1492 0.4975 0.0906 0.152 Uiso 1 1 calc R U . . .
C19_54 C 0.1857(9) 0.3650(7) 0.0705(7) 0.083(9) Uiso 1 1 d D U . . .
H19_54 H 0.1985 0.3786 0.0629 0.100 Uiso 1 1 calc R U . . .
B1_55 B 0.1758(5) 0.1324(5) 0.0927(4) 0.051(6) Uiso 1 1 d D U . . .
C14_55 C 0.1932(6) 0.1276(6) 0.0659(5) 0.051(7) Uiso 1 1 d D U . . .
C2_55 C 0.2025(6) 0.1114(6) 0.1155(5) 0.048(7) Uiso 1 1 d D U . . .
C19_55 C 0.1702(6) 0.1129(7) 0.0340(5) 0.048(8) Uiso 1 1 d D U . . .
H19_55 H 0.1432 0.1061 0.0276 0.058 Uiso 1 1 calc R U . . .
C3_55 C 0.2163(8) 0.0780(7) 0.1036(5) 0.061(9) Uiso 1 1 d D U . . .
H3_55 H 0.2099 0.0673 0.0818 0.073 Uiso 1 1 calc R U . . .
C18_55 C 0.1846(9) 0.1076(8) 0.0112(5) 0.046(9) Uiso 1 1 d D U . . .
H18_55 H 0.1678 0.0973 -0.0102 0.056 Uiso 1 1 calc R U . . .
C4_55 C 0.2389(8) 0.0599(7) 0.1222(7) 0.058(9) Uiso 1 1 d D U . . .
H4_55 H 0.2477 0.0373 0.1131 0.069 Uiso 1 1 calc R U . . .
C17_55 C 0.2236(9) 0.1173(8) 0.0198(6) 0.050(9) Uiso 1 1 d D U . . .
H17_55 H 0.2339 0.1136 0.0043 0.060 Uiso 1 1 calc R U . . .
C5_55 C 0.2486(8) 0.0749(8) 0.1540(6) 0.047(9) Uiso 1 1 d D U . . .
H5_55 H 0.2644 0.0629 0.1670 0.056 Uiso 1 1 calc R U . . .
C16_55 C 0.2473(7) 0.1325(8) 0.0510(7) 0.056(9) Uiso 1 1 d D U . . .
H16_55 H 0.2741 0.1397 0.0572 0.067 Uiso 1 1 calc R U . . .
C6_55 C 0.2353(8) 0.1074(8) 0.1666(5) 0.041(9) Uiso 1 1 d D U . . .
H6_55 H 0.2416 0.1177 0.1884 0.049 Uiso 1 1 calc R U . . .
C15_55 C 0.2324(6) 0.1374(7) 0.0734(5) 0.058(9) Uiso 1 1 d D U . . .
H15_55 H 0.2495 0.1478 0.0948 0.069 Uiso 1 1 calc R U . . .
C7_55 C 0.2127(8) 0.1252(7) 0.1478(5) 0.043(8) Uiso 1 1 d D U . . .
H7_55 H 0.2039 0.1477 0.1571 0.051 Uiso 1 1 calc R U . . .
C8_55 C 0.1775(6) 0.1775(5) 0.1126(5) 0.053(7) Uiso 1 1 d D U . . .
C9_55 C 0.1606(8) 0.1890(6) 0.1343(6) 0.056(9) Uiso 1 1 d D U . . .
H9_55 H 0.1477 0.1701 0.1375 0.067 Uiso 1 1 calc R U . . .
C10_55 C 0.1618(9) 0.2268(7) 0.1514(6) 0.060(9) Uiso 1 1 d D U . . .
H10_55 H 0.1502 0.2334 0.1661 0.073 Uiso 1 1 calc R U . . .
C11_55 C 0.1801(9) 0.2550(6) 0.1470(7) 0.059(9) Uiso 1 1 d D U . . .
H11_55 H 0.1810 0.2810 0.1585 0.071 Uiso 1 1 calc R U . . .
C12_55 C 0.1971(9) 0.2448(6) 0.1257(7) 0.061(9) Uiso 1 1 d D U . . .
H12_55 H 0.2096 0.2639 0.1225 0.073 Uiso 1 1 calc R U . . .
C13_55 C 0.1959(8) 0.2068(6) 0.1090(6) 0.058(9) Uiso 1 1 d D U . . .
H13_55 H 0.2080 0.2005 0.0946 0.069 Uiso 1 1 calc R U . . .
C20_55 C 0.1307(5) 0.1109(6) 0.0758(5) 0.052(7) Uiso 1 1 d D U . . .
C25_55 C 0.0993(6) 0.1305(6) 0.0701(7) 0.054(9) Uiso 1 1 d D U . . .
H25_55 H 0.1041 0.1574 0.0773 0.065 Uiso 1 1 calc R U . . .
C21_55 C 0.1212(7) 0.0714(6) 0.0652(7) 0.052(9) Uiso 1 1 d D U . . .
H21_55 H 0.1414 0.0568 0.0689 0.063 Uiso 1 1 calc R U . . .
C24_55 C 0.0615(6) 0.1121(8) 0.0542(7) 0.053(9) Uiso 1 1 d D U . . .
H24_55 H 0.0411 0.1265 0.0505 0.064 Uiso 1 1 calc R U . . .
C22_55 C 0.0835(8) 0.0527(6) 0.0494(7) 0.057(9) Uiso 1 1 d D U . . .
H22_55 H 0.0784 0.0258 0.0425 0.069 Uiso 1 1 calc R U . . .
C23_55 C 0.0533(7) 0.0732(8) 0.0437(7) 0.055(9) Uiso 1 1 d D U . . .
H23_55 H 0.0274 0.0605 0.0328 0.066 Uiso 1 1 calc R U . . .
B1_56 B 0.0648(5) 0.5597(5) 0.3935(4) 0.046(6) Uiso 1 1 d D U . . .
C2_56 C 0.0490(6) 0.5707(6) 0.4216(5) 0.051(7) Uiso 1 1 d D U . . .
C3_56 C 0.0137(7) 0.5528(7) 0.4172(6) 0.057(9) Uiso 1 1 d D U . . .
H3_56 H -0.0008 0.5331 0.3977 0.068 Uiso 1 1 calc R U . . .
C4_56 C -0.0011(7) 0.5624(8) 0.4400(7) 0.065(9) Uiso 1 1 d D U . . .
H4_56 H -0.0252 0.5494 0.4361 0.078 Uiso 1 1 calc R U . . .
C5_56 C 0.0194(9) 0.5910(9) 0.4685(6) 0.068(9) Uiso 1 1 d D U . . .
H5_56 H 0.0095 0.5978 0.4843 0.081 Uiso 1 1 calc R U . . .
C6_56 C 0.0545(9) 0.6096(7) 0.4739(5) 0.064(9) Uiso 1 1 d D U . . .
H6_56 H 0.0687 0.6295 0.4934 0.076 Uiso 1 1 calc R U . . .
C7_56 C 0.0688(7) 0.5993(7) 0.4508(5) 0.057(9) Uiso 1 1 d D U . . .
H7_56 H 0.0931 0.6122 0.4550 0.069 Uiso 1 1 calc R U . . .
C8_56 C 0.1115(5) 0.5727(6) 0.4057(5) 0.046(7) Uiso 1 1 d D U . . .
C13_56 C 0.1360(6) 0.5462(6) 0.4006(6) 0.046(8) Uiso 1 1 d D U . . .
H13_56 H 0.1252 0.5201 0.3901 0.055 Uiso 1 1 calc R U . . .
C9_56 C 0.1290(7) 0.6107(6) 0.4210(6) 0.055(9) Uiso 1 1 d D U . . .
H9_56 H 0.1134 0.6298 0.4246 0.066 Uiso 1 1 calc R U . . .
C12_56 C 0.1753(6) 0.5564(8) 0.4102(7) 0.047(9) Uiso 1 1 d D U . . .
H12_56 H 0.1910 0.5376 0.4062 0.056 Uiso 1 1 calc R U . . .
C10_56 C 0.1683(7) 0.6213(7) 0.4311(6) 0.053(9) Uiso 1 1 d D U . . .
H10_56 H 0.1794 0.6473 0.4418 0.064 Uiso 1 1 calc R U . . .
C11_56 C 0.1914(6) 0.5943(8) 0.4258(7) 0.052(9) Uiso 1 1 d D U . . .
H11_56 H 0.2184 0.6016 0.4327 0.062 Uiso 1 1 calc R U . . .
C20_56 C 0.0424(6) 0.5827(5) 0.3709(5) 0.042(7) Uiso 1 1 d D U . . .
C14_56 C 0.0560(6) 0.5134(5) 0.3749(5) 0.043(7) Uiso 1 1 d D U . . .
C25_56 C 0.0550(7) 0.5876(7) 0.3491(6) 0.047(8) Uiso 1 1 d D U . . .
H25_56 H 0.0771 0.5773 0.3472 0.056 Uiso 1 1 calc R U . . .
C15_56 C 0.0585(8) 0.4878(6) 0.3899(5) 0.040(8) Uiso 1 1 d D U . . .
H15_56 H 0.0632 0.4973 0.4114 0.048 Uiso 1 1 calc R U . . .
C24_56 C 0.0363(9) 0.6068(8) 0.3300(6) 0.048(9) Uiso 1 1 d D U . . .
H24_56 H 0.0458 0.6095 0.3154 0.057 Uiso 1 1 calc R U . . .
C16_56 C 0.0543(9) 0.4490(6) 0.3743(6) 0.045(9) Uiso 1 1 d D U . . .
H16_56 H 0.0565 0.4323 0.3853 0.054 Uiso 1 1 calc R U . . .
C23_56 C 0.0042(8) 0.6220(7) 0.3322(6) 0.048(9) Uiso 1 1 d D U . . .
H23_56 H -0.0086 0.6353 0.3192 0.057 Uiso 1 1 calc R U . . .
C17_56 C 0.0469(9) 0.4345(6) 0.3429(6) 0.044(9) Uiso 1 1 d D U . . .
H17_56 H 0.0444 0.4079 0.3323 0.053 Uiso 1 1 calc R U . . .
C22_56 C -0.0094(7) 0.6177(8) 0.3534(7) 0.047(9) Uiso 1 1 d D U . . .
H22_56 H -0.0317 0.6280 0.3550 0.056 Uiso 1 1 calc R U . . .
C18_56 C 0.0432(9) 0.4588(6) 0.3270(5) 0.043(9) Uiso 1 1 d D U . . .
H18_56 H 0.0378 0.4491 0.3053 0.051 Uiso 1 1 calc R U . . .
C21_56 C 0.0096(7) 0.5985(7) 0.3724(6) 0.044(9) Uiso 1 1 d D U . . .
H21_56 H 0.0000 0.5960 0.3870 0.053 Uiso 1 1 calc R U . . .
C19_56 C 0.0474(8) 0.4975(6) 0.3429(5) 0.039(8) Uiso 1 1 d D U . . .
H19_56 H 0.0443 0.5140 0.3317 0.047 Uiso 1 1 calc R U . . .
B1_57 B 0.7079(5) -0.0447(5) 0.0931(4) 0.045(6) Uiso 1 1 d D U . . .
C2_57 C 0.6826(6) -0.0488(6) 0.1130(5) 0.039(7) Uiso 1 1 d D U . . .
C3_57 C 0.6924(7) -0.0693(7) 0.1327(6) 0.042(8) Uiso 1 1 d D U . . .
H3_57 H 0.7148 -0.0811 0.1349 0.051 Uiso 1 1 calc R U . . .
C4_57 C 0.6710(8) -0.0731(7) 0.1493(6) 0.042(8) Uiso 1 1 d D U . . .
H4_57 H 0.6787 -0.0873 0.1624 0.051 Uiso 1 1 calc R U . . .
C5_57 C 0.6382(8) -0.0561(8) 0.1466(6) 0.046(9) Uiso 1 1 d D U . . .
H5_57 H 0.6232 -0.0587 0.1577 0.055 Uiso 1 1 calc R U . . .
C6_57 C 0.6278(7) -0.0355(7) 0.1276(6) 0.037(8) Uiso 1 1 d D U . . .
H6_57 H 0.6053 -0.0239 0.1255 0.044 Uiso 1 1 calc R U . . .
C7_57 C 0.6497(6) -0.0315(7) 0.1115(6) 0.036(8) Uiso 1 1 d D U . . .
H7_57 H 0.6423 -0.0166 0.0990 0.044 Uiso 1 1 calc R U . . .
C20_57 C 0.7010(6) -0.0859(5) 0.0647(5) 0.053(8) Uiso 1 1 d D U . . .
C8_57 C 0.6937(6) -0.0105(5) 0.0799(5) 0.039(7) Uiso 1 1 d D U . . .
C21_57 C 0.6888(9) -0.1204(6) 0.0655(6) 0.054(9) Uiso 1 1 d D U . . .
H21_57 H 0.6853 -0.1201 0.0836 0.065 Uiso 1 1 calc R U . . .
C9_57 C 0.6650(7) -0.0175(6) 0.0505(5) 0.039(8) Uiso 1 1 d D U . . .
H9_57 H 0.6540 -0.0430 0.0371 0.047 Uiso 1 1 calc R U . . .
C22_57 C 0.6815(9) -0.1548(6) 0.0411(7) 0.059(9) Uiso 1 1 d D U . . .
H22_57 H 0.6727 -0.1775 0.0425 0.071 Uiso 1 1 calc R U . . .
C10_57 C 0.6519(8) 0.0114(7) 0.0401(6) 0.044(9) Uiso 1 1 d D U . . .
H10_57 H 0.6321 0.0054 0.0199 0.053 Uiso 1 1 calc R U . . .
C23_57 C 0.6870(9) -0.1561(7) 0.0149(6) 0.068(10) Uiso 1 1 d D U . . .
H23_57 H 0.6822 -0.1796 -0.0019 0.081 Uiso 1 1 calc R U . . .
C11_57 C 0.6675(8) 0.0487(7) 0.0588(7) 0.044(9) Uiso 1 1 d D U . . .
H11_57 H 0.6586 0.0686 0.0518 0.053 Uiso 1 1 calc R U . . .
C24_57 C 0.6995(9) -0.1228(8) 0.0132(5) 0.070(10) Uiso 1 1 d D U . . .
H24_57 H 0.7037 -0.1234 -0.0047 0.084 Uiso 1 1 calc R U . . .
C12_57 C 0.6964(8) 0.0569(5) 0.0880(6) 0.043(8) Uiso 1 1 d D U . . .
H12_57 H 0.7074 0.0825 0.1012 0.052 Uiso 1 1 calc R U . . .
C25_57 C 0.7061(9) -0.0885(6) 0.0376(5) 0.065(9) Uiso 1 1 d D U . . .
H25_57 H 0.7143 -0.0659 0.0358 0.079 Uiso 1 1 calc R U . . .
C13_57 C 0.7093(7) 0.0277(5) 0.0980(5) 0.038(8) Uiso 1 1 d D U . . .
H13_57 H 0.7296 0.0339 0.1179 0.046 Uiso 1 1 calc R U . . .
C14_57 C 0.7540(5) -0.0296(6) 0.1155(5) 0.039(7) Uiso 1 1 d D U . . .
C19_57 C 0.7811(6) -0.0285(7) 0.1026(5) 0.036(8) Uiso 1 1 d D U . . .
H19_57 H 0.7732 -0.0404 0.0807 0.044 Uiso 1 1 calc R U . . .
C18_57 C 0.8188(6) -0.0109(7) 0.1205(7) 0.042(8) Uiso 1 1 d D U . . .
H18_57 H 0.8361 -0.0100 0.1107 0.050 Uiso 1 1 calc R U . . .
C17_57 C 0.8314(6) 0.0055(7) 0.1525(6) 0.044(9) Uiso 1 1 d D U . . .
H17_57 H 0.8572 0.0179 0.1649 0.052 Uiso 1 1 calc R U . . .
C16_57 C 0.8060(7) 0.0036(7) 0.1662(5) 0.042(8) Uiso 1 1 d D U . . .
H16_57 H 0.8146 0.0142 0.1883 0.050 Uiso 1 1 calc R U . . .
C15_57 C 0.7682(6) -0.0138(7) 0.1480(5) 0.040(8) Uiso 1 1 d D U . . .
H15_57 H 0.7512 -0.0149 0.1579 0.049 Uiso 1 1 calc R U . . .
B1_58 B 0.4306(5) 0.9289(5) 0.1269(4) 0.050(6) Uiso 1 1 d D U . . .
C2_58 C 0.4209(6) 0.9718(5) 0.1417(5) 0.044(7) Uiso 1 1 d D U . . .
C7_58 C 0.3836(6) 0.9807(6) 0.1322(6) 0.041(8) Uiso 1 1 d D U . . .
H7_58 H 0.3630 0.9611 0.1169 0.049 Uiso 1 1 calc R U . . .
C3_58 C 0.4497(6) 1.0022(6) 0.1638(6) 0.045(8) Uiso 1 1 d D U . . .
H3_58 H 0.4757 0.9977 0.1707 0.054 Uiso 1 1 calc R U . . .
C6_58 C 0.3754(7) 1.0168(7) 0.1441(7) 0.044(9) Uiso 1 1 d D U . . .
H6_58 H 0.3496 1.0216 0.1370 0.053 Uiso 1 1 calc R U . . .
C4_58 C 0.4422(8) 1.0384(6) 0.1760(6) 0.045(9) Uiso 1 1 d D U . . .
H4_58 H 0.4627 1.0582 0.1911 0.054 Uiso 1 1 calc R U . . .
C5_58 C 0.4046(9) 1.0457(6) 0.1662(7) 0.050(9) Uiso 1 1 d D U . . .
H5_58 H 0.3991 1.0705 0.1747 0.060 Uiso 1 1 calc R U . . .
C8_58 C 0.3900(5) 0.9007(6) 0.1013(5) 0.056(7) Uiso 1 1 d D U . . .
C9_58 C 0.3665(7) 0.8826(7) 0.1105(6) 0.059(9) Uiso 1 1 d D U . . .
H9_58 H 0.3750 0.8858 0.1318 0.071 Uiso 1 1 calc R U . . .
C10_58 C 0.3314(7) 0.8602(8) 0.0897(7) 0.069(9) Uiso 1 1 d D U . . .
H10_58 H 0.3161 0.8486 0.0969 0.083 Uiso 1 1 calc R U . . .
C11_58 C 0.3185(7) 0.8549(8) 0.0585(7) 0.070(9) Uiso 1 1 d D U . . .
H11_58 H 0.2945 0.8395 0.0441 0.084 Uiso 1 1 calc R U . . .
C12_58 C 0.3410(8) 0.8720(8) 0.0483(5) 0.067(9) Uiso 1 1 d D U . . .
H12_58 H 0.3324 0.8684 0.0269 0.080 Uiso 1 1 calc R U . . .
C13_58 C 0.3761(7) 0.8942(7) 0.0696(5) 0.058(9) Uiso 1 1 d D U . . .
H13_58 H 0.3913 0.9056 0.0622 0.070 Uiso 1 1 calc R U . . .
C20_58 C 0.4513(6) 0.9091(6) 0.1525(5) 0.057(8) Uiso 1 1 d D U . . .
C14_58 C 0.4599(6) 0.9340(6) 0.1102(5) 0.047(7) Uiso 1 1 d D U . . .
C25_58 C 0.4541(9) 0.8704(6) 0.1425(5) 0.068(9) Uiso 1 1 d D U . . .
H25_58 H 0.4425 0.8556 0.1209 0.081 Uiso 1 1 calc R U . . .
C15_58 C 0.4523(7) 0.9545(7) 0.0907(6) 0.048(8) Uiso 1 1 d D U . . .
H15_58 H 0.4300 0.9666 0.0874 0.058 Uiso 1 1 calc R U . . .
C24_58 C 0.4731(9) 0.8527(7) 0.1628(7) 0.067(10) Uiso 1 1 d D U . . .
H24_58 H 0.4744 0.8263 0.1551 0.081 Uiso 1 1 calc R U . . .
C16_58 C 0.4760(8) 0.9582(8) 0.0758(6) 0.056(9) Uiso 1 1 d D U . . .
H16_58 H 0.4700 0.9726 0.0628 0.068 Uiso 1 1 calc R U . . .
C23_58 C 0.4901(9) 0.8738(8) 0.1943(7) 0.061(10) Uiso 1 1 d D U . . .
H23_58 H 0.5035 0.8620 0.2084 0.074 Uiso 1 1 calc R U . . .
C17_58 C 0.5084(8) 0.9408(8) 0.0799(7) 0.058(9) Uiso 1 1 d D U . . .
H17_58 H 0.5246 0.9430 0.0696 0.070 Uiso 1 1 calc R U . . .
C22_58 C 0.4878(9) 0.9118(8) 0.2054(5) 0.059(9) Uiso 1 1 d D U . . .
H22_58 H 0.4995 0.9262 0.2271 0.071 Uiso 1 1 calc R U . . .
C18_58 C 0.5171(7) 0.9204(8) 0.0990(7) 0.056(9) Uiso 1 1 d D U . . .
H18_58 H 0.5394 0.9084 0.1021 0.067 Uiso 1 1 calc R U . . .
C21_58 C 0.4683(8) 0.9290(6) 0.1848(5) 0.055(9) Uiso 1 1 d D U . . .
H21_58 H 0.4666 0.9552 0.1928 0.065 Uiso 1 1 calc R U . . .
C19_58 C 0.4932(7) 0.9171(7) 0.1139(6) 0.052(8) Uiso 1 1 d D U . . .
H19_58 H 0.4998 0.9030 0.1271 0.063 Uiso 1 1 calc R U . . .
B1_59 B 0.3706(7) 0.5896(6) 0.4116(5) 0.116(8) Uiso 1 1 d D U . . .
C20_59 C 0.3734(8) 0.6322(6) 0.4368(6) 0.135(10) Uiso 1 1 d D U . . .
C2_59 C 0.3917(7) 0.5611(7) 0.4291(6) 0.119(9) Uiso 1 1 d D U . . .
C21_59 C 0.3813(12) 0.6391(9) 0.4681(6) 0.140(12) Uiso 1 1 d D U . . .
H21_59 H 0.3851 0.6184 0.4749 0.168 Uiso 1 1 calc R U . . .
C3_59 C 0.3727(9) 0.5412(9) 0.4404(8) 0.121(10) Uiso 1 1 d D U . . .
H3_59 H 0.3471 0.5447 0.4381 0.146 Uiso 1 1 calc R U . . .
C22_59 C 0.3839(13) 0.6747(11) 0.4896(7) 0.148(13) Uiso 1 1 d D U . . .
H22_59 H 0.3895 0.6779 0.5107 0.177 Uiso 1 1 calc R U . . .
C4_59 C 0.3897(12) 0.5165(9) 0.4546(8) 0.122(11) Uiso 1 1 d D U . . .
H4_59 H 0.3757 0.5034 0.4617 0.146 Uiso 1 1 calc R U . . .
C23_59 C 0.3782(12) 0.7057(9) 0.4806(9) 0.157(13) Uiso 1 1 d D U . . .
H23_59 H 0.3797 0.7302 0.4952 0.188 Uiso 1 1 calc R U . . .
C5_59 C 0.4270(12) 0.5110(9) 0.4585(8) 0.125(11) Uiso 1 1 d D U . . .
H5_59 H 0.4389 0.4943 0.4684 0.150 Uiso 1 1 calc R U . . .
C24_59 C 0.3704(13) 0.7000(7) 0.4498(10) 0.159(12) Uiso 1 1 d D U . . .
H24_59 H 0.3665 0.7209 0.4432 0.191 Uiso 1 1 calc R U . . .
C6_59 C 0.4470(9) 0.5302(10) 0.4478(9) 0.127(11) Uiso 1 1 d D U . . .
H6_59 H 0.4727 0.5267 0.4504 0.153 Uiso 1 1 calc R U . . .
C25_59 C 0.3681(12) 0.6642(8) 0.4287(7) 0.147(11) Uiso 1 1 d D U . . .
H25_59 H 0.3626 0.6612 0.4077 0.176 Uiso 1 1 calc R U . . .
C7_59 C 0.4293(8) 0.5544(10) 0.4334(8) 0.121(10) Uiso 1 1 d D U . . .
H7_59 H 0.4433 0.5671 0.4260 0.146 Uiso 1 1 calc R U . . .
C8_59 C 0.3911(7) 0.5929(7) 0.3884(6) 0.108(9) Uiso 1 1 d D U . . .
C9_59 C 0.4248(8) 0.6182(8) 0.3991(7) 0.114(10) Uiso 1 1 d D U . . .
H9_59 H 0.4364 0.6337 0.4206 0.137 Uiso 1 1 calc R U . . .
C10_59 C 0.4422(9) 0.6217(10) 0.3797(9) 0.120(11) Uiso 1 1 d D U . . .
H10_59 H 0.4652 0.6392 0.3881 0.143 Uiso 1 1 calc R U . . .
C11_59 C 0.4260(11) 0.5998(11) 0.3483(8) 0.115(11) Uiso 1 1 d D U . . .
H11_59 H 0.4375 0.6023 0.3347 0.138 Uiso 1 1 calc R U . . .
C12_59 C 0.3929(11) 0.5742(10) 0.3368(6) 0.112(10) Uiso 1 1 d D U . . .
H12_59 H 0.3816 0.5587 0.3153 0.135 Uiso 1 1 calc R U . . .
C13_59 C 0.3760(9) 0.5708(8) 0.3565(6) 0.111(10) Uiso 1 1 d D U . . .
H13_59 H 0.3533 0.5528 0.3480 0.133 Uiso 1 1 calc R U . . .
C14_59 C 0.3245(7) 0.5715(7) 0.3920(6) 0.113(9) Uiso 1 1 d D U . . .
C15_59 C 0.3118(8) 0.5331(7) 0.3733(8) 0.120(10) Uiso 1 1 d D U . . .
H15_59 H 0.3306 0.5170 0.3714 0.144 Uiso 1 1 calc R U . . .
C16_59 C 0.2732(9) 0.5174(8) 0.3575(8) 0.122(11) Uiso 1 1 d D U . . .
H16_59 H 0.2657 0.4911 0.3447 0.147 Uiso 1 1 calc R U . . .
C17_59 C 0.2455(8) 0.5403(11) 0.3605(8) 0.117(11) Uiso 1 1 d D U . . .
H17_59 H 0.2189 0.5298 0.3502 0.141 Uiso 1 1 calc R U . . .
C18_59 C 0.2568(7) 0.5783(10) 0.3786(9) 0.112(11) Uiso 1 1 d D U . . .
H18_59 H 0.2379 0.5942 0.3807 0.134 Uiso 1 1 calc R U . . .
C19_59 C 0.2956(8) 0.5937(8) 0.3938(8) 0.116(10) Uiso 1 1 d D U . . .
H19_59 H 0.3028 0.6202 0.4057 0.139 Uiso 1 1 calc R U . . .
B1_60 B 0.3566(7) 0.6702(6) 0.0820(5) 0.123(8) Uiso 1 1 d D U . . .
C8_60 C 0.3453(7) 0.6692(7) 0.1107(6) 0.115(9) Uiso 1 1 d D U . . .
C2_60 C 0.3686(7) 0.7127(6) 0.0832(6) 0.122(9) Uiso 1 1 d D U . . .
C13_60 C 0.3091(8) 0.6516(9) 0.1052(7) 0.112(10) Uiso 1 1 d D U . . .
H13_60 H 0.2911 0.6395 0.0843 0.134 Uiso 1 1 calc R U . . .
C3_60 C 0.3793(10) 0.7159(8) 0.0598(7) 0.122(10) Uiso 1 1 d D U . . .
H3_60 H 0.3795 0.6933 0.0439 0.146 Uiso 1 1 calc R U . . .
C12_60 C 0.2988(9) 0.6513(10) 0.1291(9) 0.113(11) Uiso 1 1 d D U . . .
H12_60 H 0.2740 0.6392 0.1245 0.136 Uiso 1 1 calc R U . . .
C4_60 C 0.3895(11) 0.7506(10) 0.0590(8) 0.118(11) Uiso 1 1 d D U . . .
H4_60 H 0.3966 0.7516 0.0427 0.142 Uiso 1 1 calc R U . . .
C11_60 C 0.3246(12) 0.6685(10) 0.1597(8) 0.105(11) Uiso 1 1 d D U . . .
H11_60 H 0.3175 0.6684 0.1762 0.126 Uiso 1 1 calc R U . . .
C5_60 C 0.3893(10) 0.7837(8) 0.0818(9) 0.110(11) Uiso 1 1 d D U . . .
H5_60 H 0.3960 0.8076 0.0813 0.132 Uiso 1 1 calc R U . . .
C10_60 C 0.3607(11) 0.6857(10) 0.1662(6) 0.107(10) Uiso 1 1 d D U . . .
H10_60 H 0.3787 0.6975 0.1872 0.128 Uiso 1 1 calc R U . . .
C6_60 C 0.3793(11) 0.7818(7) 0.1054(8) 0.112(11) Uiso 1 1 d D U . . .
H6_60 H 0.3793 0.8045 0.1213 0.135 Uiso 1 1 calc R U . . .
C9_60 C 0.3704(8) 0.6859(9) 0.1420(6) 0.110(10) Uiso 1 1 d D U . . .
H9_60 H 0.3954 0.6979 0.1469 0.132 Uiso 1 1 calc R U . . .
C7_60 C 0.3692(10) 0.7468(7) 0.1060(7) 0.121(10) Uiso 1 1 d D U . . .
H7_60 H 0.3625 0.7461 0.1225 0.145 Uiso 1 1 calc R U . . .
C20_60 C 0.3908(7) 0.6436(7) 0.0846(6) 0.130(9) Uiso 1 1 d D U . . .
C14_60 C 0.3186(7) 0.6519(7) 0.0489(6) 0.130(9) Uiso 1 1 d D U . . .
C25_60 C 0.4295(7) 0.6590(8) 0.0959(9) 0.132(11) Uiso 1 1 d D U . . .
H25_60 H 0.4360 0.6857 0.1026 0.159 Uiso 1 1 calc R U . . .
C15_60 C 0.2859(8) 0.6697(9) 0.0435(7) 0.129(11) Uiso 1 1 d D U . . .
H15_60 H 0.2860 0.6924 0.0595 0.154 Uiso 1 1 calc R U . . .
C24_60 C 0.4589(8) 0.6374(12) 0.0980(9) 0.135(12) Uiso 1 1 d D U . . .
H24_60 H 0.4849 0.6492 0.1058 0.162 Uiso 1 1 calc R U . . .
C16_60 C 0.2534(8) 0.6560(11) 0.0160(9) 0.137(11) Uiso 1 1 d D U . . .
H16_60 H 0.2317 0.6689 0.0135 0.165 Uiso 1 1 calc R U . . .
C23_60 C 0.4503(11) 0.5986(11) 0.0888(10) 0.141(12) Uiso 1 1 d D U . . .
H23_60 H 0.4702 0.5834 0.0900 0.169 Uiso 1 1 calc R U . . .
C17_60 C 0.2527(10) 0.6234(11) -0.0077(7) 0.144(11) Uiso 1 1 d D U . . .
H17_60 H 0.2307 0.6139 -0.0269 0.172 Uiso 1 1 calc R U . . .
C22_60 C 0.4124(12) 0.5821(8) 0.0778(10) 0.145(12) Uiso 1 1 d D U . . .
H22_60 H 0.4063 0.5554 0.0716 0.174 Uiso 1 1 calc R U . . .
C18_60 C 0.2844(11) 0.6046(9) -0.0034(7) 0.144(11) Uiso 1 1 d D U . . .
H18_60 H 0.2840 0.5820 -0.0195 0.173 Uiso 1 1 calc R U . . .
C21_60 C 0.3833(9) 0.6042(7) 0.0759(9) 0.138(11) Uiso 1 1 d D U . . .
H21_60 H 0.3575 0.5922 0.0685 0.165 Uiso 1 1 calc R U . . .
C19_60 C 0.3165(9) 0.6188(8) 0.0245(7) 0.137(11) Uiso 1 1 d D U . . .
H19_60 H 0.3379 0.6055 0.0271 0.164 Uiso 1 1 calc R U . . .
B1_63 B 0.0387(6) 0.3383(6) 0.4204(5) 0.114(7) Uiso 1 1 d D U . . .
C20_63 C -0.0074(6) 0.3418(7) 0.4100(6) 0.099(8) Uiso 1 1 d D U . . .
C2_63 C 0.0524(8) 0.3070(7) 0.4369(6) 0.133(9) Uiso 1 1 d D U . . .
C21_63 C -0.0265(8) 0.3584(9) 0.3886(7) 0.089(10) Uiso 1 1 d D U . . .
H21_63 H -0.0128 0.3667 0.3786 0.107 Uiso 1 1 calc R U . . .
C3_63 C 0.0328(10) 0.2696(7) 0.4221(8) 0.145(11) Uiso 1 1 d D U . . .
H3_63 H 0.0124 0.2626 0.4021 0.174 Uiso 1 1 calc R U . . .
C22_63 C -0.0648(9) 0.3633(9) 0.3813(7) 0.088(10) Uiso 1 1 d D U . . .
H22_63 H -0.0766 0.3749 0.3667 0.106 Uiso 1 1 calc R U . . .
C4_63 C 0.0421(13) 0.2425(8) 0.4355(10) 0.155(12) Uiso 1 1 d D U . . .
H4_63 H 0.0280 0.2175 0.4250 0.186 Uiso 1 1 calc R U . . .
C23_63 C -0.0857(7) 0.3513(9) 0.3951(8) 0.084(11) Uiso 1 1 d D U . . .
H23_63 H -0.1119 0.3545 0.3900 0.101 Uiso 1 1 calc R U . . .
C5_63 C 0.0723(13) 0.2524(11) 0.4644(10) 0.158(12) Uiso 1 1 d D U . . .
H5_63 H 0.0792 0.2340 0.4738 0.190 Uiso 1 1 calc R U . . .
C24_63 C -0.0680(8) 0.3345(10) 0.4162(8) 0.093(11) Uiso 1 1 d D U . . .
H24_63 H -0.0821 0.3260 0.4259 0.112 Uiso 1 1 calc R U . . .
C6_63 C 0.0924(11) 0.2888(12) 0.4796(8) 0.156(12) Uiso 1 1 d D U . . .
H6_63 H 0.1131 0.2956 0.4993 0.187 Uiso 1 1 calc R U . . .
C25_63 C -0.0297(8) 0.3301(9) 0.4234(7) 0.097(10) Uiso 1 1 d D U . . .
H25_63 H -0.0181 0.3185 0.4381 0.117 Uiso 1 1 calc R U . . .
C7_63 C 0.0823(9) 0.3157(9) 0.4660(7) 0.146(11) Uiso 1 1 d D U . . .
H7_63 H 0.0962 0.3408 0.4769 0.176 Uiso 1 1 calc R U . . .
C14_63 C 0.0532(7) 0.3274(7) 0.3915(5) 0.109(9) Uiso 1 1 d D U . . .
C15_63 C 0.0926(7) 0.3293(9) 0.3976(6) 0.114(10) Uiso 1 1 d D U . . .
H15_63 H 0.1106 0.3363 0.4186 0.137 Uiso 1 1 calc R U . . .
C16_63 C 0.1064(9) 0.3213(10) 0.3743(8) 0.110(10) Uiso 1 1 d D U . . .
H16_63 H 0.1334 0.3232 0.3794 0.133 Uiso 1 1 calc R U . . .
C17_63 C 0.0809(12) 0.3104(9) 0.3434(8) 0.104(10) Uiso 1 1 d D U . . .
H17_63 H 0.0903 0.3048 0.3273 0.125 Uiso 1 1 calc R U . . .
C18_63 C 0.0420(11) 0.3077(9) 0.3364(6) 0.100(10) Uiso 1 1 d D U . . .
H18_63 H 0.0242 0.3000 0.3153 0.120 Uiso 1 1 calc R U . . .
C19_63 C 0.0286(8) 0.3163(9) 0.3601(6) 0.103(10) Uiso 1 1 d D U . . .
H19_63 H 0.0016 0.3146 0.3548 0.124 Uiso 1 1 calc R U . . .
C8_63 C 0.0591(7) 0.3817(6) 0.4453(6) 0.114(9) Uiso 1 1 d D U . . .
C13_63 C 0.0792(9) 0.4061(8) 0.4383(7) 0.116(10) Uiso 1 1 d D U . . .
H13_63 H 0.0841 0.3963 0.4199 0.139 Uiso 1 1 calc R U . . .
C12_63 C 0.0922(10) 0.4440(8) 0.4571(9) 0.122(11) Uiso 1 1 d D U . . .
H12_63 H 0.1052 0.4599 0.4512 0.146 Uiso 1 1 calc R U . . .
C11_63 C 0.0864(11) 0.4589(7) 0.4844(9) 0.125(11) Uiso 1 1 d D U . . .
H11_63 H 0.0947 0.4851 0.4971 0.150 Uiso 1 1 calc R U . . .
C10_63 C 0.0683(11) 0.4353(9) 0.4930(7) 0.124(11) Uiso 1 1 d D U . . .
H10_63 H 0.0649 0.4449 0.5121 0.148 Uiso 1 1 calc R U . . .
C9_63 C 0.0553(10) 0.3975(8) 0.4738(6) 0.119(10) Uiso 1 1 d D U . . .
H9_63 H 0.0432 0.3816 0.4802 0.143 Uiso 1 1 calc R U . . .
B1_66 B 0.0318(7) 0.3872(6) 0.1940(5) 0.111(7) Uiso 1 1 d D U . . .
C14_66 C 0.0389(7) 0.4302(6) 0.2205(5) 0.105(9) Uiso 1 1 d D U . . .
C2_66 C 0.0726(7) 0.3803(7) 0.1893(6) 0.128(9) Uiso 1 1 d D U . . .
C15_66 C 0.0737(8) 0.4453(8) 0.2467(6) 0.103(10) Uiso 1 1 d D U . . .
H15_66 H 0.0939 0.4304 0.2490 0.124 Uiso 1 1 calc R U . . .
C3_66 C 0.0925(9) 0.4060(8) 0.1831(9) 0.140(11) Uiso 1 1 d D U . . .
H3_66 H 0.0828 0.4289 0.1827 0.168 Uiso 1 1 calc R U . . .
C16_66 C 0.0799(9) 0.4810(8) 0.2693(6) 0.102(10) Uiso 1 1 d D U . . .
H16_66 H 0.1039 0.4901 0.2867 0.122 Uiso 1 1 calc R U . . .
C4_66 C 0.1255(9) 0.3996(11) 0.1774(9) 0.147(11) Uiso 1 1 d D U . . .
H4_66 H 0.1378 0.4178 0.1731 0.177 Uiso 1 1 calc R U . . .
C17_66 C 0.0514(11) 0.5035(7) 0.2666(8) 0.100(10) Uiso 1 1 d D U . . .
H17_66 H 0.0557 0.5281 0.2820 0.121 Uiso 1 1 calc R U . . .
C5_66 C 0.1407(9) 0.3668(12) 0.1781(9) 0.150(11) Uiso 1 1 d D U . . .
H5_66 H 0.1631 0.3620 0.1740 0.180 Uiso 1 1 calc R U . . .
C18_66 C 0.0166(10) 0.4899(8) 0.2412(8) 0.105(10) Uiso 1 1 d D U . . .
H18_66 H -0.0033 0.5050 0.2391 0.126 Uiso 1 1 calc R U . . .
C6_66 C 0.1225(10) 0.3412(10) 0.1848(9) 0.151(11) Uiso 1 1 d D U . . .
H6_66 H 0.1328 0.3187 0.1857 0.181 Uiso 1 1 calc R U . . .
C19_66 C 0.0108(8) 0.4540(8) 0.2188(7) 0.109(10) Uiso 1 1 d D U . . .
H19_66 H -0.0134 0.4451 0.2015 0.131 Uiso 1 1 calc R U . . .
C7_66 C 0.0893(9) 0.3479(8) 0.1903(9) 0.141(11) Uiso 1 1 d D U . . .
H7_66 H 0.0775 0.3297 0.1949 0.169 Uiso 1 1 calc R U . . .
C8_66 C 0.0224(7) 0.3566(6) 0.2084(6) 0.104(9) Uiso 1 1 d D U . . .
C13_66 C 0.0223(10) 0.3686(7) 0.2384(6) 0.102(10) Uiso 1 1 d D U . . .
H13_66 H 0.0269 0.3950 0.2503 0.122 Uiso 1 1 calc R U . . .
C9_66 C 0.0147(10) 0.3173(7) 0.1922(7) 0.105(10) Uiso 1 1 d D U . . .
H9_66 H 0.0141 0.3077 0.1717 0.126 Uiso 1 1 calc R U . . .
C12_66 C 0.0158(11) 0.3434(10) 0.2513(7) 0.105(10) Uiso 1 1 d D U . . .
H12_66 H 0.0164 0.3528 0.2718 0.126 Uiso 1 1 calc R U . . .
C10_66 C 0.0080(11) 0.2917(7) 0.2048(9) 0.112(11) Uiso 1 1 d D U . . .
H10_66 H 0.0031 0.2652 0.1929 0.134 Uiso 1 1 calc R U . . .
C11_66 C 0.0085(11) 0.3047(9) 0.2347(9) 0.110(11) Uiso 1 1 d D U . . .
H11_66 H 0.0040 0.2874 0.2436 0.133 Uiso 1 1 calc R U . . .
C20_66 C -0.0031(7) 0.3847(7) 0.1609(5) 0.112(9) Uiso 1 1 d D U . . .
C25_66 C -0.0375(8) 0.3590(8) 0.1461(7) 0.113(10) Uiso 1 1 d D U . . .
H25_66 H -0.0406 0.3411 0.1548 0.136 Uiso 1 1 calc R U . . .
C21_66 C -0.0009(9) 0.4098(9) 0.1462(7) 0.124(11) Uiso 1 1 d D U . . .
H21_66 H 0.0219 0.4277 0.1549 0.148 Uiso 1 1 calc R U . . .
C24_66 C -0.0673(8) 0.3583(10) 0.1191(7) 0.116(11) Uiso 1 1 d D U . . .
H24_66 H -0.0901 0.3402 0.1100 0.139 Uiso 1 1 calc R U . . .
C22_66 C -0.0305(11) 0.4099(10) 0.1196(7) 0.123(12) Uiso 1 1 d D U . . .
H22_66 H -0.0279 0.4279 0.1108 0.147 Uiso 1 1 calc R U . . .
C23_66 C -0.0641(10) 0.3838(11) 0.1056(7) 0.120(12) Uiso 1 1 d D U . . .
H23_66 H -0.0844 0.3835 0.0872 0.143 Uiso 1 1 calc R U . . .
B1_67 B 0.7414(5) 0.9970(5) 0.3512(4) 0.055(7) Uiso 1 1 d D U . . .
C2_67 C 0.7274(6) 0.9540(5) 0.3485(5) 0.062(8) Uiso 1 1 d D U . . .
C3_67 C 0.7227(9) 0.9471(7) 0.3730(6) 0.065(9) Uiso 1 1 d D U . . .
H3_67 H 0.7275 0.9679 0.3918 0.078 Uiso 1 1 calc R U . . .
C4_67 C 0.7112(9) 0.9110(8) 0.3708(7) 0.074(10) Uiso 1 1 d D U . . .
H4_67 H 0.7085 0.9075 0.3881 0.089 Uiso 1 1 calc R U . . .
C5_67 C 0.7037(9) 0.8800(7) 0.3437(8) 0.085(10) Uiso 1 1 d D U . . .
H5_67 H 0.6959 0.8552 0.3422 0.102 Uiso 1 1 calc R U . . .
C6_67 C 0.7076(10) 0.8856(6) 0.3188(7) 0.085(10) Uiso 1 1 d D U . . .
H6_67 H 0.7024 0.8646 0.2999 0.102 Uiso 1 1 calc R U . . .
C7_67 C 0.7193(9) 0.9218(6) 0.3215(5) 0.074(9) Uiso 1 1 d D U . . .
H7_67 H 0.7219 0.9250 0.3041 0.089 Uiso 1 1 calc R U . . .
C8_67 C 0.7332(6) 0.9938(6) 0.3153(4) 0.044(7) Uiso 1 1 d D U . . .
C9_67 C 0.7609(6) 0.9860(7) 0.3025(5) 0.045(8) Uiso 1 1 d D U . . .
H9_67 H 0.7864 0.9853 0.3157 0.054 Uiso 1 1 calc R U . . .
C10_67 C 0.7530(8) 0.9791(8) 0.2714(6) 0.046(9) Uiso 1 1 d D U . . .
H10_67 H 0.7727 0.9736 0.2638 0.055 Uiso 1 1 calc R U . . .
C11_67 C 0.7165(9) 0.9803(8) 0.2517(5) 0.047(9) Uiso 1 1 d D U . . .
H11_67 H 0.7107 0.9754 0.2303 0.056 Uiso 1 1 calc R U . . .
C12_67 C 0.6885(7) 0.9887(8) 0.2635(5) 0.045(8) Uiso 1 1 d D U . . .
H12_67 H 0.6632 0.9895 0.2501 0.054 Uiso 1 1 calc R U . . .
C13_67 C 0.6969(6) 0.9959(7) 0.2946(5) 0.041(8) Uiso 1 1 d D U . . .
H13_67 H 0.6773 1.0026 0.3023 0.049 Uiso 1 1 calc R U . . .
C20_67 C 0.7871(5) 1.0112(6) 0.3753(5) 0.056(8) Uiso 1 1 d D U . . .
C14_67 C 0.7154(6) 1.0277(5) 0.3644(5) 0.052(7) Uiso 1 1 d D U . . .
C21_67 C 0.8060(7) 0.9948(7) 0.3971(6) 0.054(9) Uiso 1 1 d D U . . .
H21_67 H 0.7923 0.9739 0.3974 0.065 Uiso 1 1 calc R U . . .
C15_67 C 0.6792(7) 1.0167(6) 0.3630(6) 0.059(9) Uiso 1 1 d D U . . .
H15_67 H 0.6690 0.9904 0.3541 0.071 Uiso 1 1 calc R U . . .
C22_67 C 0.8438(7) 1.0081(8) 0.4183(6) 0.055(9) Uiso 1 1 d D U . . .
H22_67 H 0.8555 0.9959 0.4325 0.066 Uiso 1 1 calc R U . . .
C16_67 C 0.6575(7) 1.0426(8) 0.3741(7) 0.062(9) Uiso 1 1 d D U . . .
H16_67 H 0.6331 1.0338 0.3730 0.074 Uiso 1 1 calc R U . . .
C23_67 C 0.8647(7) 1.0387(8) 0.4190(6) 0.056(9) Uiso 1 1 d D U . . .
H23_67 H 0.8906 1.0480 0.4338 0.068 Uiso 1 1 calc R U . . .
C17_67 C 0.6711(9) 1.0809(8) 0.3868(7) 0.064(9) Uiso 1 1 d D U . . .
H17_67 H 0.6561 1.0987 0.3942 0.076 Uiso 1 1 calc R U . . .
C24_67 C 0.8476(7) 1.0555(7) 0.3979(7) 0.053(9) Uiso 1 1 d D U . . .
H24_67 H 0.8615 1.0765 0.3979 0.063 Uiso 1 1 calc R U . . .
C18_67 C 0.7068(9) 1.0931(6) 0.3886(7) 0.063(9) Uiso 1 1 d D U . . .
H18_67 H 0.7166 1.1194 0.3973 0.075 Uiso 1 1 calc R U . . .
C25_67 C 0.8098(7) 1.0416(7) 0.3766(6) 0.057(9) Uiso 1 1 d D U . . .
H25_67 H 0.7987 1.0534 0.3620 0.068 Uiso 1 1 calc R U . . .
C19_67 C 0.7282(7) 1.0668(6) 0.3776(6) 0.057(9) Uiso 1 1 d D U . . .
H19_67 H 0.7527 1.0758 0.3791 0.068 Uiso 1 1 calc R U . . .
B1_68 B 0.8844(5) 0.1510(5) 0.0775(4) 0.043(6) Uiso 1 1 d D U . . .
C2_68 C 0.9084(6) 0.1180(5) 0.0645(5) 0.042(7) Uiso 1 1 d D U . . .
C7_68 C 0.9439(7) 0.1125(7) 0.0834(5) 0.052(8) Uiso 1 1 d D U . . .
H7_68 H 0.9542 0.1274 0.1051 0.062 Uiso 1 1 calc R U . . .
C3_68 C 0.8947(7) 0.0944(7) 0.0330(5) 0.040(8) Uiso 1 1 d D U . . .
H3_68 H 0.8705 0.0970 0.0193 0.048 Uiso 1 1 calc R U . . .
C6_68 C 0.9648(7) 0.0860(8) 0.0716(7) 0.053(9) Uiso 1 1 d D U . . .
H6_68 H 0.9893 0.0835 0.0852 0.064 Uiso 1 1 calc R U . . .
C4_68 C 0.9147(9) 0.0673(7) 0.0209(5) 0.049(9) Uiso 1 1 d D U . . .
H4_68 H 0.9041 0.0515 -0.0006 0.058 Uiso 1 1 calc R U . . .
C5_68 C 0.9502(8) 0.0633(7) 0.0404(7) 0.055(9) Uiso 1 1 d D U . . .
H5_68 H 0.9645 0.0451 0.0324 0.066 Uiso 1 1 calc R U . . .
C8_68 C 0.8828(6) 0.1537(6) 0.1109(4) 0.053(7) Uiso 1 1 d D U . . .
C9_68 C 0.8729(8) 0.1215(6) 0.1159(6) 0.056(9) Uiso 1 1 d D U . . .
H9_68 H 0.8711 0.0972 0.1009 0.067 Uiso 1 1 calc R U . . .
C10_68 C 0.8657(9) 0.1235(8) 0.1418(6) 0.058(9) Uiso 1 1 d D U . . .
H10_68 H 0.8590 0.1008 0.1442 0.070 Uiso 1 1 calc R U . . .
C11_68 C 0.8684(9) 0.1584(9) 0.1640(6) 0.058(9) Uiso 1 1 d D U . . .
H11_68 H 0.8629 0.1601 0.1815 0.069 Uiso 1 1 calc R U . . .
C12_68 C 0.8792(9) 0.1909(7) 0.1605(5) 0.061(9) Uiso 1 1 d D U . . .
H12_68 H 0.8815 0.2151 0.1758 0.074 Uiso 1 1 calc R U . . .
C13_68 C 0.8866(8) 0.1884(6) 0.1346(5) 0.057(9) Uiso 1 1 d D U . . .
H13_68 H 0.8946 0.2111 0.1329 0.069 Uiso 1 1 calc R U . . .
C20_68 C 0.8377(5) 0.1439(6) 0.0563(5) 0.039(7) Uiso 1 1 d D U . . .
C14_68 C 0.9072(6) 0.1897(5) 0.0795(5) 0.048(7) Uiso 1 1 d D U . . .
C21_68 C 0.8177(7) 0.1744(6) 0.0543(6) 0.043(9) Uiso 1 1 d D U . . .
H21_68 H 0.8318 0.1994 0.0644 0.051 Uiso 1 1 calc R U . . .
C15_68 C 0.9412(7) 0.2096(7) 0.1052(5) 0.051(8) Uiso 1 1 d D U . . .
H15_68 H 0.9501 0.2013 0.1223 0.061 Uiso 1 1 calc R U . . .
C22_68 C 0.7781(7) 0.1694(7) 0.0381(7) 0.043(9) Uiso 1 1 d D U . . .
H22_68 H 0.7656 0.1908 0.0373 0.052 Uiso 1 1 calc R U . . .
C16_68 C 0.9624(7) 0.2407(7) 0.1067(6) 0.052(9) Uiso 1 1 d D U . . .
H16_68 H 0.9854 0.2534 0.1246 0.063 Uiso 1 1 calc R U . . .
C23_68 C 0.7569(6) 0.1334(8) 0.0231(7) 0.046(9) Uiso 1 1 d D U . . .
H23_68 H 0.7298 0.1298 0.0118 0.055 Uiso 1 1 calc R U . . .
C17_68 C 0.9503(8) 0.2534(7) 0.0824(7) 0.055(9) Uiso 1 1 d D U . . .
H17_68 H 0.9650 0.2746 0.0832 0.066 Uiso 1 1 calc R U . . .
C24_68 C 0.7754(6) 0.1025(7) 0.0248(6) 0.046(9) Uiso 1 1 d D U . . .
H24_68 H 0.7611 0.0776 0.0147 0.055 Uiso 1 1 calc R U . . .
C18_68 C 0.9166(9) 0.2351(7) 0.0568(6) 0.057(9) Uiso 1 1 d D U . . .
H18_68 H 0.9078 0.2438 0.0400 0.068 Uiso 1 1 calc R U . . .
C25_68 C 0.8149(6) 0.1082(6) 0.0411(6) 0.044(8) Uiso 1 1 d D U . . .
H25_68 H 0.8271 0.0866 0.0420 0.053 Uiso 1 1 calc R U . . .
C19_68 C 0.8958(7) 0.2039(7) 0.0557(5) 0.056(9) Uiso 1 1 d D U . . .
H19_68 H 0.8727 0.1917 0.0378 0.067 Uiso 1 1 calc R U . . .
B1_82 B 0.9373(12) 0.8363(11) 0.2645(9) 0.144(12) Uiso 1 1 d D U . . .
F2_82 F 0.9406(11) 0.8294(10) 0.2902(8) 0.148(13) Uiso 1 1 d D U . . .
F3_82 F 0.9699(10) 0.8504(10) 0.2630(9) 0.163(13) Uiso 1 1 d D U . . .
F4_82 F 0.9178(10) 0.8053(9) 0.2383(8) 0.139(12) Uiso 1 1 d D U . . .
F5_82 F 0.9135(9) 0.8634(8) 0.2630(7) 0.115(11) Uiso 1 1 d D U . . .
O1_150 O 0.1933(13) -0.5025(12) 0.2554(11) 0.147(17) Uiso 1 1 d . . . . .
O2_150 O 0.1137(13) -0.0283(12) 0.1729(10) 0.139(17) Uiso 1 1 d . . . . .
O3_150 O -0.0891(13) -0.0513(12) 0.1072(11) 0.146(17) Uiso 1 1 d . . . . .
O4_150 O 0.0010(14) -0.1562(13) 0.4002(11) 0.160(19) Uiso 1 1 d . . . . .
O5_150 O 0.0985(17) -0.1795(16) 0.3317(14) 0.21(2) Uiso 1 1 d . . . . .
O6_150j O 0.332(2) 0.1114(18) 0.1226(16) 0.081(17) Uiso 0.5 1 d . U P B 10
O7_150k O 0.312(2) 0.0709(18) 0.0881(16) 0.084(17) Uiso 0.5 1 d . U P C 11
O8_150 O 0.0517(12) 0.2110(11) 0.1559(10) 0.125(15) Uiso 1 1 d . . . . .
O9_150 O 0.5570(14) 0.3218(13) 0.4059(11) 0.163(19) Uiso 1 1 d . . . . .
O10_150 O 0.4974(16) 0.4711(14) 0.2426(12) 0.18(2) Uiso 1 1 d . . . . .
O11_150 O 0.3939(18) 0.0348(16) 0.3897(14) 0.23(3) Uiso 1 1 d . . . . .
O12_150 O 0.3280(12) -0.1001(11) 0.2693(9) 0.120(15) Uiso 1 1 d . . . . .
O13_150 O 0.1805(10) -0.0618(9) 0.1126(8) 0.094(13) Uiso 1 1 d . . . . .
O14_150 O 0.6221(17) 0.2723(16) 0.3293(14) 0.22(3) Uiso 1 1 d . . . . .
O15_150 O 0.6312(13) 0.1158(12) 0.1109(10) 0.145(17) Uiso 1 1 d . . . . .
O16_150 O 0.2941(16) -0.1382(14) 0.4419(13) 0.19(2) Uiso 1 1 d . . . . .
O17_150 O -0.0442(11) -0.2720(10) -0.0778(9) 0.109(14) Uiso 1 1 d . . . . .
O18_150 O -0.004(2) -0.0436(19) 0.2518(16) 0.26(3) Uiso 1 1 d . . . . .
O19_150 O 0.1942(9) -0.0631(8) 0.4033(7) 0.068(11) Uiso 1 1 d . . . . .
O20_150 O 0.2210(17) 0.9603(16) 0.3230(14) 0.21(2) Uiso 1 1 d . . . . .
O21_150 O -0.142(2) 0.1593(18) 0.3910(16) 0.25(3) Uiso 1 1 d . . . . .
O22_150 O -0.259(2) -0.383(2) 0.1122(17) 0.28(3) Uiso 1 1 d . . . . .
O23_150 O 0.3506(19) 0.5324(18) 0.1065(15) 0.24(3) Uiso 1 1 d . . . . .
O24_150 O 0.599(2) 0.7499(19) 0.2443(16) 0.26(3) Uiso 1 1 d . . . . .
N1_123 N 0.2821(16) 0.7648(14) 0.4105(12) 0.133(18) Uiso 1 1 d D U . . .
C2_123 C 0.279(2) 0.7341(16) 0.3937(14) 0.126(18) Uiso 1 1 d D U . . .
C3_123 C 0.2778(19) 0.6966(15) 0.3718(14) 0.15(2) Uiso 1 1 d D U . . .
H3A_123 H 0.2512 0.6832 0.3610 0.218 Uiso 1 1 calc R U . . .
H3B_123 H 0.2941 0.6821 0.3831 0.218 Uiso 1 1 calc R U . . .
H3C_123 H 0.2872 0.6992 0.3565 0.218 Uiso 1 1 calc R U . . .
N1_124 N -0.1370(18) -0.0060(14) 0.3327(14) 0.157(19) Uiso 1 1 d D U . . .
C2_124 C -0.135(2) 0.0257(14) 0.3335(16) 0.133(18) Uiso 1 1 d D U . . .
C3_124 C -0.1315(16) 0.0659(13) 0.3404(13) 0.101(18) Uiso 1 1 d D U . . .
H3A_124 H -0.1118 0.0792 0.3614 0.121 Uiso 1 1 calc R U . . .
H3B_124 H -0.1562 0.0743 0.3392 0.121 Uiso 1 1 calc R U . . .
H3C_124 H -0.1239 0.0715 0.3252 0.121 Uiso 1 1 calc R U . . .
N1_126 N 0.7036(11) 0.4455(10) 0.4237(8) 0.051(11) Uiso 1 1 d D U . . .
C2_126 C 0.7168(14) 0.4569(13) 0.4104(11) 0.059(12) Uiso 1 1 d D U . . .
C3_126 C 0.7305(15) 0.4658(14) 0.3896(11) 0.088(16) Uiso 1 1 d D U . . .
H3A_126 H 0.7090 0.4704 0.3733 0.132 Uiso 1 1 calc R U . . .
H3B_126 H 0.7418 0.4445 0.3799 0.132 Uiso 1 1 calc R U . . .
H3C_126 H 0.7502 0.4886 0.4013 0.132 Uiso 1 1 calc R U . . .
N1_127b N 0.518(3) 0.274(2) 0.183(2) 0.10(2) Uiso 0.5 1 d D U P D 2
C2_127b C 0.536(3) 0.295(3) 0.180(3) 0.09(2) Uiso 0.5 1 d D U P D 2
C3_127b C 0.562(3) 0.320(3) 0.175(2) 0.09(3) Uiso 0.5 1 d D U P D 2
H3A_127b H 0.5661 0.3459 0.1906 0.135 Uiso 0.5 1 calc R U P D 2
H3B_127b H 0.5500 0.3203 0.1542 0.135 Uiso 0.5 1 calc R U P D 2
H3C_127b H 0.5865 0.3107 0.1783 0.135 Uiso 0.5 1 calc R U P D 2
N1_130 N 0.0223(11) 0.8006(10) 0.0771(8) 0.053(11) Uiso 1 1 d D U . . .
C2_130 C 0.0471(12) 0.7889(12) 0.0912(10) 0.052(12) Uiso 1 1 d D U . . .
C3_130 C 0.0761(12) 0.7686(12) 0.1053(10) 0.059(14) Uiso 1 1 d D U . . .
H3A_130 H 0.0652 0.7417 0.0975 0.070 Uiso 1 1 calc R U . . .
H3B_130 H 0.0844 0.7795 0.1280 0.070 Uiso 1 1 calc R U . . .
H3C_130 H 0.0983 0.7708 0.0999 0.070 Uiso 1 1 calc R U . . .
N1_140 N 0.596(2) 0.937(2) 0.2964(16) 0.23(3) Uiso 1 1 d D U . . .
C2_140 C 0.598(3) 0.953(2) 0.2799(18) 0.23(3) Uiso 1 1 d D U . . .
H2_140 H 0.6131 0.9760 0.2950 0.278 Uiso 1 1 calc R U . . .
C3_140 C 0.592(2) 0.959(2) 0.2509(17) 0.21(3) Uiso 1 1 d D U . . .
H3A_140 H 0.5825 0.9345 0.2332 0.319 Uiso 1 1 calc R U . . .
H3B_140 H 0.6162 0.9704 0.2525 0.319 Uiso 1 1 calc R U . . .
H3C_140 H 0.5727 0.9759 0.2477 0.319 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
Pd1_101 N29_8 2.008(18) . ?
Pd1_101 N3_5 2.01(2) . ?
Pd1_101 N29_4 2.09(2) . ?
Pd1_101 N29_1 2.10(2) . ?
Pd2_101 N3_2 1.99(2) . ?
Pd2_101 N3_1 2.00(2) . ?
Pd2_101 N3_12 2.02(2) . ?
Pd2_101 N3_9 2.083(19) . ?
Pd3_101 N29_2 2.035(18) . ?
Pd3_101 N3_6 2.046(19) . ?
Pd3_101 N3_3 2.065(18) . ?
Pd3_101 N3_7 2.095(19) . ?
Pd4_101 N3_10 2.03(2) . ?
Pd4_101 N3_11 2.033(19) . ?
Pd4_101 N29_3 2.04(2) . ?
Pd4_101 N3_4 2.06(2) . ?
Pd5_101 N29_5 2.01(2) . ?
Pd5_101 N29_9 2.02(2) . ?
Pd5_101 N29_6 2.03(2) . ?
Pd5_101 N29_10 2.04(2) . ?
Pd6_101 N29_7 2.005(19) . ?
Pd6_101 N29_11 2.054(19) . ?
Pd6_101 N29_12 2.057(19) . ?
Pd6_101 N3_8 2.057(19) . ?
Fe1_102 N19_1 1.92(2) . ?
Fe1_102 N12_1 1.92(2) . ?
Fe1_102 N16_1 1.94(2) . ?
Fe1_102 N22_1 1.94(2) . ?
Fe1_102 N9_1 1.95(2) . ?
Fe1_102 N25_1 1.96(2) . ?
Fe2_102 N25_2 1.92(2) . ?
Fe2_102 N16_2 1.93(2) . ?
Fe2_102 N19_2 1.93(2) . ?
Fe2_102 N9_2 1.94(2) . ?
Fe2_102 N12_2 1.96(2) . ?
Fe2_102 N22_2 1.96(2) . ?
Fe3_102 N16_3 1.91(2) . ?
Fe3_102 N9_3 1.92(2) . ?
Fe3_102 N19_3 1.94(2) . ?
Fe3_102 N22_3 1.96(2) . ?
Fe3_102 N25_3 1.97(2) . ?
Fe3_102 N12_3 1.97(2) . ?
Fe4_102 N19_4 1.92(2) . ?
Fe4_102 N22_4 1.92(2) . ?
Fe4_102 N25_4 1.93(2) . ?
Fe4_102 N12_4 1.95(2) . ?
Fe4_102 N16_4 1.96(2) . ?
Fe4_102 N9_4 1.96(2) . ?
Fe5_102 N22_5 1.92(2) . ?
Fe5_102 N25_5 1.92(2) . ?
Fe5_102 N19_5 1.95(2) . ?
Fe5_102 N16_5 1.96(2) . ?
Fe5_102 N9_5 1.97(2) . ?
Fe5_102 N12_5 1.98(2) . ?
Fe6_102 N19_6 1.91(2) . ?
Fe6_102 N16_6 1.93(2) . ?
Fe6_102 N12_6 1.95(2) . ?
Fe6_102 N25_6 1.96(2) . ?
Fe6_102 N9_6 1.97(2) . ?
Fe6_102 N22_6 1.97(2) . ?
Fe7_102 N12_7 1.92(2) . ?
Fe7_102 N25_7 1.93(2) . ?
Fe7_102 N9_7 1.94(2) . ?
Fe7_102 N16_7 1.94(2) . ?
Fe7_102 N22_7 1.95(2) . ?
Fe7_102 N19_7 1.96(2) . ?
Fe8_102 N9_8 1.91(2) . ?
Fe8_102 N19_8 1.93(2) . ?
Fe8_102 N16_8 1.94(2) . ?
Fe8_102 N12_8 1.94(2) . ?
Fe8_102 N25_8 1.99(2) . ?
Fe8_102 N22_8 2.01(2) . ?
Fe9_102 N9_9 1.91(2) . ?
Fe9_102 N22_9 1.93(2) . ?
Fe9_102 N25_9 1.95(2) . ?
Fe9_102 N12_9 1.95(2) . ?
Fe9_102 N16_9 1.95(2) . ?
Fe9_102 N19_9 1.97(2) . ?
Fe10_102 N25_10 1.87(3) . ?
Fe10_102 N22_10 1.94(3) . ?
Fe10_102 N19_10 1.94(3) . ?
Fe10_102 N16_10 1.97(3) . ?
Fe10_102 N12_10 2.05(3) . ?
Fe10_102 N9_10 2.09(3) . ?
Fe11_102 N9_11 1.91(2) . ?
Fe11_102 N19_11 1.91(2) . ?
Fe11_102 N16_11 1.93(2) . ?
Fe11_102 N12_11 1.94(2) . ?
Fe11_102 N25_11 1.98(2) . ?
Fe11_102 N22_11 1.99(2) . ?
Fe12_102 N19_12 1.89(2) . ?
Fe12_102 N12_12 1.94(2) . ?
Fe12_102 N25_12 1.94(2) . ?
Fe12_102 N16_12 1.95(2) . ?
Fe12_102 N22_12 1.96(2) . ?
Fe12_102 N9_12 1.97(2) . ?
C1_1 C2_1 1.390(4) . ?
C1_1 C6_1 1.395(9) . ?
C1_1 B7_1 1.598(9) . ?
C2_1 N3_1 1.331(9) . ?
C2_1 H2_1 0.9500 . ?
N3_1 C4_1 1.335(10) . ?
C4_1 C5_1 1.383(14) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.386(9) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
B7_1 O15_1 1.44(2) . ?
B7_1 O21_1 1.48(2) . ?
B7_1 O8_1 1.49(2) . ?
O8_1 N9_1 1.35(2) . ?
N9_1 C10_1 1.287(11) . ?
C10_1 C11_1 1.487(13) . ?
C10_1 C10A_1 1.498(11) . ?
C11_1 N12_1 1.287(11) . ?
C11_1 C11A_1 1.502(11) . ?
N12_1 O13_1 1.34(2) . ?
O13_1 B14_1 1.47(2) . ?
B14_1 O26_1 1.45(2) . ?
B14_1 O20_1 1.46(2) . ?
B14_1 C27_1 1.596(9) . ?
O15_1 N16_1 1.36(2) . ?
N16_1 C17_1 1.294(11) . ?
C17_1 C18_1 1.492(13) . ?
C17_1 C17A_1 1.505(11) . ?
C18_1 N19_1 1.287(11) . ?
C18_1 C18A_1 1.502(11) . ?
N19_1 O20_1 1.34(2) . ?
O21_1 N22_1 1.34(2) . ?
N22_1 C23_1 1.291(11) . ?
C23_1 C24_1 1.487(13) . ?
C23_1 C23A_1 1.503(11) . ?
C24_1 N25_1 1.292(11) . ?
C24_1 C24A_1 1.498(11) . ?
N25_1 O26_1 1.34(2) . ?
C27_1 C28_1 1.388(4) . ?
C27_1 C32_1 1.396(9) . ?
C28_1 N29_1 1.330(9) . ?
C28_1 H28_1 0.9500 . ?
N29_1 C30_1 1.332(10) . ?
C30_1 C31_1 1.382(14) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.387(9) . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
C10A_1 H10A_1 0.9800 . ?
C10A_1 H10B_1 0.9800 . ?
C10A_1 H10C_1 0.9800 . ?
C11A_1 H11A_1 0.9800 . ?
C11A_1 H11B_1 0.9800 . ?
C11A_1 H11C_1 0.9800 . ?
C17A_1 H17A_1 0.9800 . ?
C17A_1 H17B_1 0.9800 . ?
C17A_1 H17C_1 0.9800 . ?
C18A_1 H18A_1 0.9800 . ?
C18A_1 H18B_1 0.9800 . ?
C18A_1 H18C_1 0.9800 . ?
C23A_1 H23A_1 0.9800 . ?
C23A_1 H23B_1 0.9800 . ?
C23A_1 H23C_1 0.9800 . ?
C24A_1 H24A_1 0.9800 . ?
C24A_1 H24B_1 0.9800 . ?
C24A_1 H24C_1 0.9800 . ?
C1_2 C2_2 1.389(4) . ?
C1_2 C6_2 1.395(9) . ?
C1_2 B7_2 1.598(9) . ?
C2_2 N3_2 1.333(9) . ?
C2_2 H2_2 0.9500 . ?
N3_2 C4_2 1.327(10) . ?
C4_2 C5_2 1.384(14) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.384(10) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
B7_2 O21_2 1.46(2) . ?
B7_2 O15_2 1.46(2) . ?
B7_2 O8_2 1.47(2) . ?
O8_2 N9_2 1.337(19) . ?
N9_2 C10_2 1.294(11) . ?
C10_2 C11_2 1.482(13) . ?
C10_2 C10A_2 1.503(11) . ?
C11_2 N12_2 1.289(11) . ?
C11_2 C11A_2 1.502(11) . ?
N12_2 O13_2 1.350(19) . ?
O13_2 B14_2 1.45(2) . ?
B14_2 O20_2 1.44(2) . ?
B14_2 O26_2 1.46(2) . ?
B14_2 C27_2 1.596(9) . ?
O15_2 N16_2 1.347(19) . ?
N16_2 C17_2 1.285(11) . ?
C17_2 C18_2 1.484(13) . ?
C17_2 C17A_2 1.494(11) . ?
C18_2 N19_2 1.285(11) . ?
C18_2 C18A_2 1.502(11) . ?
N19_2 O20_2 1.348(19) . ?
O21_2 N22_2 1.34(2) . ?
N22_2 C23_2 1.289(11) . ?
C23_2 C24_2 1.491(13) . ?
C23_2 C23A_2 1.496(11) . ?
C24_2 N25_2 1.290(11) . ?
C24_2 C24A_2 1.502(11) . ?
N25_2 O26_2 1.324(19) . ?
C27_2 C28_2 1.389(4) . ?
C27_2 C32_2 1.396(9) . ?
C28_2 N29_2 1.333(9) . ?
C28_2 H28_2 0.9500 . ?
N29_2 C30_2 1.337(10) . ?
C30_2 C31_2 1.386(13) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.384(9) . ?
C31_2 H31_2 0.9500 . ?
C32_2 H32_2 0.9500 . ?
C10A_2 H10A_2 0.9800 . ?
C10A_2 H10B_2 0.9800 . ?
C10A_2 H10C_2 0.9800 . ?
C11A_2 H11A_2 0.9800 . ?
C11A_2 H11B_2 0.9800 . ?
C11A_2 H11C_2 0.9800 . ?
C17A_2 H17A_2 0.9800 . ?
C17A_2 H17B_2 0.9800 . ?
C17A_2 H17C_2 0.9800 . ?
C18A_2 H18A_2 0.9800 . ?
C18A_2 H18B_2 0.9800 . ?
C18A_2 H18C_2 0.9800 . ?
C23A_2 H23A_2 0.9800 . ?
C23A_2 H23B_2 0.9800 . ?
C23A_2 H23C_2 0.9800 . ?
C24A_2 H24A_2 0.9800 . ?
C24A_2 H24B_2 0.9800 . ?
C24A_2 H24C_2 0.9800 . ?
C1_3 C2_3 1.389(4) . ?
C1_3 C6_3 1.395(9) . ?
C1_3 B7_3 1.597(9) . ?
C2_3 N3_3 1.331(9) . ?
C2_3 H2_3 0.9500 . ?
N3_3 C4_3 1.335(10) . ?
C4_3 C5_3 1.387(13) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.386(9) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
B7_3 O21_3 1.44(2) . ?
B7_3 O8_3 1.46(2) . ?
B7_3 O15_3 1.46(2) . ?
O8_3 N9_3 1.338(19) . ?
N9_3 C10_3 1.294(11) . ?
C10_3 C11_3 1.485(13) . ?
C10_3 C10A_3 1.499(11) . ?
C11_3 N12_3 1.288(11) . ?
C11_3 C11A_3 1.505(11) . ?
N12_3 O13_3 1.329(19) . ?
O13_3 B14_3 1.46(2) . ?
B14_3 O26_3 1.45(2) . ?
B14_3 O20_3 1.49(2) . ?
B14_3 C27_3 1.598(9) . ?
O15_3 N16_3 1.35(2) . ?
N16_3 C17_3 1.293(11) . ?
C17_3 C18_3 1.487(13) . ?
C17_3 C17A_3 1.507(11) . ?
C18_3 N19_3 1.291(11) . ?
C18_3 C18A_3 1.503(11) . ?
N19_3 O20_3 1.35(2) . ?
O21_3 N22_3 1.330(19) . ?
N22_3 C23_3 1.293(11) . ?
C23_3 C24_3 1.482(13) . ?
C23_3 C23A_3 1.503(11) . ?
C24_3 N25_3 1.287(11) . ?
C24_3 C24A_3 1.498(11) . ?
N25_3 O26_3 1.354(19) . ?
C27_3 C28_3 1.389(4) . ?
C27_3 C32_3 1.394(9) . ?
C28_3 N29_3 1.330(9) . ?
C28_3 H28_3 0.9500 . ?
N29_3 C30_3 1.340(10) . ?
C30_3 C31_3 1.384(14) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.386(9) . ?
C31_3 H31_3 0.9500 . ?
C32_3 H32_3 0.9500 . ?
C10A_3 H10A_3 0.9800 . ?
C10A_3 H10B_3 0.9800 . ?
C10A_3 H10C_3 0.9800 . ?
C11A_3 H11A_3 0.9800 . ?
C11A_3 H11B_3 0.9800 . ?
C11A_3 H11C_3 0.9800 . ?
C17A_3 H17A_3 0.9800 . ?
C17A_3 H17B_3 0.9800 . ?
C17A_3 H17C_3 0.9800 . ?
C18A_3 H18A_3 0.9800 . ?
C18A_3 H18B_3 0.9800 . ?
C18A_3 H18C_3 0.9800 . ?
C23A_3 H23A_3 0.9800 . ?
C23A_3 H23B_3 0.9800 . ?
C23A_3 H23C_3 0.9800 . ?
C24A_3 H24A_3 0.9800 . ?
C24A_3 H24B_3 0.9800 . ?
C24A_3 H24C_3 0.9800 . ?
C1_4 C2_4 1.390(4) . ?
C1_4 C6_4 1.397(9) . ?
C1_4 B7_4 1.598(9) . ?
C2_4 N3_4 1.333(9) . ?
C2_4 H2_4 0.9500 . ?
N3_4 C4_4 1.338(10) . ?
C4_4 C5_4 1.383(13) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.383(9) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
B7_4 O8_4 1.45(2) . ?
B7_4 O15_4 1.46(2) . ?
B7_4 O21_4 1.47(2) . ?
O8_4 N9_4 1.32(2) . ?
N9_4 C10_4 1.285(11) . ?
C10_4 C11_4 1.488(13) . ?
C10_4 C10A_4 1.498(11) . ?
C11_4 N12_4 1.288(11) . ?
C11_4 C11A_4 1.500(11) . ?
N12_4 O13_4 1.32(2) . ?
O13_4 B14_4 1.47(2) . ?
B14_4 O26_4 1.44(2) . ?
B14_4 O20_4 1.45(2) . ?
B14_4 C27_4 1.595(9) . ?
O15_4 N16_4 1.333(19) . ?
N16_4 C17_4 1.287(11) . ?
C17_4 C18_4 1.477(13) . ?
C17_4 C17A_4 1.498(11) . ?
N19_4 C18_4 1.285(11) . ?
N19_4 O20_4 1.36(2) . ?
C18_4 C18A_4 1.504(11) . ?
O21_4 N22_4 1.356(19) . ?
N22_4 C23_4 1.295(11) . ?
C23_4 C24_4 1.476(13) . ?
C23_4 C23A_4 1.496(11) . ?
C24_4 N25_4 1.284(11) . ?
C24_4 C24A_4 1.499(11) . ?
N25_4 O26_4 1.34(2) . ?
C27_4 C28_4 1.389(4) . ?
C27_4 C32_4 1.394(9) . ?
C28_4 N29_4 1.332(9) . ?
C28_4 H28_4 0.9500 . ?
N29_4 C30_4 1.332(11) . ?
C30_4 C31_4 1.381(14) . ?
C30_4 H30_4 0.9500 . ?
C31_4 C32_4 1.388(9) . ?
C31_4 H31_4 0.9500 . ?
C32_4 H32_4 0.9500 . ?
C10A_4 H10A_4 0.9800 . ?
C10A_4 H10B_4 0.9800 . ?
C10A_4 H10C_4 0.9800 . ?
C11A_4 H11A_4 0.9800 . ?
C11A_4 H11B_4 0.9800 . ?
C11A_4 H11C_4 0.9800 . ?
C17A_4 H17A_4 0.9800 . ?
C17A_4 H17B_4 0.9800 . ?
C17A_4 H17C_4 0.9800 . ?
C18A_4 H18A_4 0.9800 . ?
C18A_4 H18B_4 0.9800 . ?
C18A_4 H18C_4 0.9800 . ?
C23A_4 H23A_4 0.9800 . ?
C23A_4 H23B_4 0.9800 . ?
C23A_4 H23C_4 0.9800 . ?
C24A_4 H24A_4 0.9800 . ?
C24A_4 H24B_4 0.9800 . ?
C24A_4 H24C_4 0.9800 . ?
C1_5 C2_5 1.389(4) . ?
C1_5 C6_5 1.395(9) . ?
C1_5 B7_5 1.595(9) . ?
C2_5 N3_5 1.331(9) . ?
C2_5 H2_5 0.9500 . ?
N3_5 C4_5 1.333(10) . ?
C4_5 C5_5 1.382(14) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.384(10) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
B7_5 O8_5 1.44(2) . ?
B7_5 O15_5 1.45(2) . ?
B7_5 O21_5 1.46(2) . ?
O8_5 N9_5 1.31(2) . ?
N9_5 C10_5 1.283(11) . ?
C10_5 C11_5 1.478(13) . ?
C10_5 C10A_5 1.499(11) . ?
C11_5 N12_5 1.291(11) . ?
C11_5 C11A_5 1.501(11) . ?
N12_5 O13_5 1.33(2) . ?
O13_5 B14_5 1.45(2) . ?
B14_5 O26_5 1.43(2) . ?
B14_5 O20_5 1.47(2) . ?
B14_5 C27_5 1.597(9) . ?
O15_5 N16_5 1.34(2) . ?
N16_5 C17_5 1.293(11) . ?
C17_5 C18_5 1.486(13) . ?
C17_5 C17A_5 1.506(11) . ?
C18_5 N19_5 1.290(11) . ?
C18_5 C18A_5 1.502(11) . ?
N19_5 O20_5 1.36(2) . ?
O21_5 N22_5 1.32(2) . ?
N22_5 C23_5 1.296(11) . ?
C23_5 C24_5 1.478(13) . ?
C23_5 C23A_5 1.501(11) . ?
C24_5 N25_5 1.285(11) . ?
C24_5 C24A_5 1.504(11) . ?
N25_5 O26_5 1.33(2) . ?
C27_5 C28_5 1.389(4) . ?
C27_5 C32_5 1.396(9) . ?
C28_5 N29_5 1.334(9) . ?
C28_5 H28_5 0.9500 . ?
N29_5 C30_5 1.330(10) . ?
C30_5 C31_5 1.385(14) . ?
C30_5 H30_5 0.9500 . ?
C31_5 C32_5 1.383(10) . ?
C31_5 H31_5 0.9500 . ?
C32_5 H32_5 0.9500 . ?
C10A_5 H10A_5 0.9800 . ?
C10A_5 H10B_5 0.9800 . ?
C10A_5 H10C_5 0.9800 . ?
C11A_5 H11A_5 0.9800 . ?
C11A_5 H11B_5 0.9800 . ?
C11A_5 H11C_5 0.9800 . ?
C17A_5 H17A_5 0.9800 . ?
C17A_5 H17B_5 0.9800 . ?
C17A_5 H17C_5 0.9800 . ?
C18A_5 H18A_5 0.9800 . ?
C18A_5 H18B_5 0.9800 . ?
C18A_5 H18C_5 0.9800 . ?
C23A_5 H23A_5 0.9800 . ?
C23A_5 H23B_5 0.9800 . ?
C23A_5 H23C_5 0.9800 . ?
C24A_5 H24A_5 0.9800 . ?
C24A_5 H24B_5 0.9800 . ?
C24A_5 H24C_5 0.9800 . ?
C1_6 C2_6 1.388(4) . ?
C1_6 C6_6 1.398(9) . ?
C1_6 B7_6 1.596(9) . ?
C2_6 N3_6 1.329(9) . ?
C2_6 H2_6 0.9500 . ?
N3_6 C4_6 1.336(10) . ?
C4_6 C5_6 1.376(14) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.383(10) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
B7_6 O8_6 1.46(2) . ?
B7_6 O21_6 1.46(2) . ?
B7_6 O15_6 1.47(2) . ?
O8_6 N9_6 1.34(2) . ?
N9_6 C10_6 1.286(11) . ?
C10_6 C11_6 1.481(14) . ?
C10_6 C10A_6 1.499(11) . ?
C11_6 N12_6 1.289(11) . ?
C11_6 C11A_6 1.501(11) . ?
N12_6 O13_6 1.33(2) . ?
O13_6 B14_6 1.45(2) . ?
B14_6 O20_6 1.44(2) . ?
B14_6 O26_6 1.45(2) . ?
B14_6 C27_6 1.595(9) . ?
O15_6 N16_6 1.32(2) . ?
N16_6 C17_6 1.291(11) . ?
C17_6 C18_6 1.486(13) . ?
C17_6 C17A_6 1.503(11) . ?
C18_6 N19_6 1.289(11) . ?
C18_6 C18A_6 1.500(11) . ?
N19_6 O20_6 1.34(2) . ?
O21_6 N22_6 1.31(2) . ?
N22_6 C23_6 1.290(11) . ?
C23_6 C24_6 1.487(14) . ?
C23_6 C23A_6 1.502(11) . ?
C24_6 N25_6 1.287(11) . ?
C24_6 C24A_6 1.504(11) . ?
N25_6 O26_6 1.33(2) . ?
C27_6 C28_6 1.389(4) . ?
C27_6 C32_6 1.397(9) . ?
C28_6 N29_6 1.334(9) . ?
C28_6 H28_6 0.9500 . ?
N29_6 C30_6 1.332(10) . ?
C30_6 C31_6 1.381(14) . ?
C30_6 H30_6 0.9500 . ?
C31_6 C32_6 1.384(10) . ?
C31_6 H31_6 0.9500 . ?
C32_6 H32_6 0.9500 . ?
C10A_6 H10A_6 0.9800 . ?
C10A_6 H10B_6 0.9800 . ?
C10A_6 H10C_6 0.9800 . ?
C11A_6 H11A_6 0.9800 . ?
C11A_6 H11B_6 0.9800 . ?
C11A_6 H11C_6 0.9800 . ?
C17A_6 H17A_6 0.9800 . ?
C17A_6 H17B_6 0.9800 . ?
C17A_6 H17C_6 0.9800 . ?
C18A_6 H18A_6 0.9800 . ?
C18A_6 H18B_6 0.9800 . ?
C18A_6 H18C_6 0.9800 . ?
C23A_6 H23A_6 0.9800 . ?
C23A_6 H23B_6 0.9800 . ?
C23A_6 H23C_6 0.9800 . ?
C24A_6 H24A_6 0.9800 . ?
C24A_6 H24B_6 0.9800 . ?
C24A_6 H24C_6 0.9800 . ?
C1_7 C2_7 1.389(4) . ?
C1_7 C6_7 1.397(9) . ?
C1_7 B7_7 1.594(9) . ?
C2_7 N3_7 1.332(9) . ?
C2_7 H2_7 0.9500 . ?
N3_7 C4_7 1.334(10) . ?
C4_7 C5_7 1.380(13) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.384(9) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
B7_7 O15_7 1.47(2) . ?
B7_7 O8_7 1.47(2) . ?
B7_7 O21_7 1.47(2) . ?
O8_7 N9_7 1.33(2) . ?
N9_7 C10_7 1.285(11) . ?
C10_7 C11_7 1.490(13) . ?
C10_7 C10A_7 1.503(11) . ?
C11_7 N12_7 1.294(11) . ?
C11_7 C11A_7 1.500(11) . ?
N12_7 O13_7 1.35(2) . ?
O13_7 B14_7 1.46(2) . ?
B14_7 O20_7 1.45(2) . ?
B14_7 O26_7 1.46(2) . ?
B14_7 C27_7 1.596(9) . ?
O15_7 N16_7 1.349(19) . ?
N16_7 C17_7 1.295(11) . ?
C17_7 C18_7 1.478(13) . ?
C17_7 C17A_7 1.502(11) . ?
C18_7 N19_7 1.288(11) . ?
C18_7 C18A_7 1.507(11) . ?
N19_7 O20_7 1.348(19) . ?
O21_7 N22_7 1.35(2) . ?
N22_7 C23_7 1.286(11) . ?
C23_7 C24_7 1.487(13) . ?
C23_7 C23A_7 1.498(11) . ?
C24_7 N25_7 1.293(11) . ?
C24_7 C24A_7 1.499(11) . ?
N25_7 O26_7 1.35(2) . ?
C27_7 C28_7 1.389(4) . ?
C27_7 C32_7 1.396(9) . ?
C28_7 N29_7 1.327(9) . ?
C28_7 H28_7 0.9500 . ?
N29_7 C30_7 1.335(10) . ?
C30_7 C31_7 1.388(13) . ?
C30_7 H30_7 0.9500 . ?
C31_7 C32_7 1.384(9) . ?
C31_7 H31_7 0.9500 . ?
C32_7 H32_7 0.9500 . ?
C10A_7 H10A_7 0.9800 . ?
C10A_7 H10B_7 0.9800 . ?
C10A_7 H10C_7 0.9800 . ?
C11A_7 H11A_7 0.9800 . ?
C11A_7 H11B_7 0.9800 . ?
C11A_7 H11C_7 0.9800 . ?
C17A_7 H17A_7 0.9800 . ?
C17A_7 H17B_7 0.9800 . ?
C17A_7 H17C_7 0.9800 . ?
C18A_7 H18A_7 0.9800 . ?
C18A_7 H18B_7 0.9800 . ?
C18A_7 H18C_7 0.9800 . ?
C23A_7 H23A_7 0.9800 . ?
C23A_7 H23B_7 0.9800 . ?
C23A_7 H23C_7 0.9800 . ?
C24A_7 H24A_7 0.9800 . ?
C24A_7 H24B_7 0.9800 . ?
C24A_7 H24C_7 0.9800 . ?
C1_8 C2_8 1.389(4) . ?
C1_8 C6_8 1.393(9) . ?
C1_8 B7_8 1.594(9) . ?
C2_8 N3_8 1.331(9) . ?
C2_8 H2_8 0.9500 . ?
N3_8 C4_8 1.328(10) . ?
C4_8 C5_8 1.382(13) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.383(10) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
B7_8 O21_8 1.45(2) . ?
B7_8 O15_8 1.46(2) . ?
B7_8 O8_8 1.47(2) . ?
O8_8 N9_8 1.36(2) . ?
N9_8 C10_8 1.294(11) . ?
C10_8 C11_8 1.471(13) . ?
C10_8 C10A_8 1.500(11) . ?
C11_8 N12_8 1.295(11) . ?
C11_8 C11A_8 1.500(11) . ?
N12_8 O13_8 1.32(2) . ?
O13_8 B14_8 1.43(2) . ?
B14_8 O26_8 1.46(2) . ?
B14_8 O20_8 1.48(2) . ?
B14_8 C27_8 1.596(9) . ?
O15_8 N16_8 1.35(2) . ?
N16_8 C17_8 1.296(11) . ?
C17_8 C18_8 1.490(13) . ?
C17_8 C17A_8 1.498(11) . ?
C18_8 N19_8 1.288(11) . ?
C18_8 C18A_8 1.503(11) . ?
N19_8 O20_8 1.35(2) . ?
O21_8 N22_8 1.30(2) . ?
N22_8 C23_8 1.288(11) . ?
C23_8 C24_8 1.493(13) . ?
C23_8 C23A_8 1.506(11) . ?
C24_8 N25_8 1.289(11) . ?
C24_8 C24A_8 1.501(11) . ?
N25_8 O26_8 1.34(2) . ?
C27_8 C28_8 1.389(4) . ?
C27_8 C32_8 1.397(9) . ?
C28_8 N29_8 1.327(9) . ?
C28_8 H28_8 0.9500 . ?
N29_8 C30_8 1.333(10) . ?
C30_8 C31_8 1.389(13) . ?
C30_8 H30_8 0.9500 . ?
C31_8 C32_8 1.385(9) . ?
C31_8 H31_8 0.9500 . ?
C32_8 H32_8 0.9500 . ?
C10A_8 H10A_8 0.9800 . ?
C10A_8 H10B_8 0.9800 . ?
C10A_8 H10C_8 0.9800 . ?
C11A_8 H11A_8 0.9800 . ?
C11A_8 H11B_8 0.9800 . ?
C11A_8 H11C_8 0.9800 . ?
C17A_8 H17A_8 0.9800 . ?
C17A_8 H17B_8 0.9800 . ?
C17A_8 H17C_8 0.9800 . ?
C18A_8 H18A_8 0.9800 . ?
C18A_8 H18B_8 0.9800 . ?
C18A_8 H18C_8 0.9800 . ?
C23A_8 H23A_8 0.9800 . ?
C23A_8 H23B_8 0.9800 . ?
C23A_8 H23C_8 0.9800 . ?
C24A_8 H24A_8 0.9800 . ?
C24A_8 H24B_8 0.9800 . ?
C24A_8 H24C_8 0.9800 . ?
C1_9 C2_9 1.390(4) . ?
C1_9 C6_9 1.399(9) . ?
C1_9 B7_9 1.600(9) . ?
C2_9 N3_9 1.327(9) . ?
C2_9 H2_9 0.9500 . ?
N3_9 C4_9 1.331(10) . ?
C4_9 C5_9 1.386(13) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.382(9) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
B7_9 O8_9 1.46(2) . ?
B7_9 O15_9 1.46(2) . ?
B7_9 O21_9 1.47(2) . ?
O8_9 N9_9 1.33(2) . ?
N9_9 C10_9 1.294(11) . ?
C10_9 C11_9 1.485(13) . ?
C10_9 C10A_9 1.505(11) . ?
C11_9 N12_9 1.288(11) . ?
C11_9 C11A_9 1.502(11) . ?
N12_9 O13_9 1.35(2) . ?
O13_9 B14_9 1.44(2) . ?
B14_9 O20_9 1.44(2) . ?
B14_9 O26_9 1.45(2) . ?
B14_9 C27_9 1.596(9) . ?
O15_9 N16_9 1.34(2) . ?
N16_9 C17_9 1.287(11) . ?
C17_9 C18_9 1.485(13) . ?
C17_9 C17A_9 1.505(11) . ?
C18_9 N19_9 1.292(11) . ?
C18_9 C18A_9 1.508(11) . ?
N19_9 O20_9 1.34(2) . ?
O21_9 N22_9 1.35(2) . ?
N22_9 C23_9 1.294(11) . ?
C23_9 C24_9 1.479(13) . ?
C23_9 C23A_9 1.503(11) . ?
C24_9 N25_9 1.288(11) . ?
C24_9 C24A_9 1.500(11) . ?
N25_9 O26_9 1.33(2) . ?
C27_9 C28_9 1.389(4) . ?
C27_9 C32_9 1.396(9) . ?
C28_9 N29_9 1.331(9) . ?
C28_9 H28_9 0.9500 . ?
N29_9 C30_9 1.337(10) . ?
C31_9 C32_9 1.383(10) . ?
C31_9 C30_9 1.384(14) . ?
C31_9 H31_9 0.9500 . ?
C30_9 H30_9 0.9500 . ?
C32_9 H32_9 0.9500 . ?
C10A_9 H10A_9 0.9800 . ?
C10A_9 H10B_9 0.9800 . ?
C10A_9 H10C_9 0.9800 . ?
C11A_9 H11A_9 0.9800 . ?
C11A_9 H11B_9 0.9800 . ?
C11A_9 H11C_9 0.9800 . ?
C17A_9 H17A_9 0.9800 . ?
C17A_9 H17B_9 0.9800 . ?
C17A_9 H17C_9 0.9800 . ?
C18A_9 H18A_9 0.9800 . ?
C18A_9 H18B_9 0.9800 . ?
C18A_9 H18C_9 0.9800 . ?
C23A_9 H23A_9 0.9800 . ?
C23A_9 H23B_9 0.9800 . ?
C23A_9 H23C_9 0.9800 . ?
C24A_9 H24A_9 0.9800 . ?
C24A_9 H24B_9 0.9800 . ?
C24A_9 H24C_9 0.9800 . ?
C1_10 C2_10 1.389(4) . ?
C1_10 C6_10 1.397(9) . ?
C1_10 B7_10 1.596(9) . ?
C2_10 N3_10 1.332(9) . ?
C2_10 H2_10 0.9500 . ?
N3_10 C4_10 1.329(10) . ?
C4_10 C5_10 1.378(14) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.386(9) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
B7_10 O21_10 1.44(2) . ?
B7_10 O8_10 1.44(2) . ?
B7_10 O15_10 1.45(2) . ?
O8_10 N9_10 1.29(2) . ?
N9_10 C10_10 1.288(11) . ?
C10_10 C11_10 1.495(14) . ?
C10_10 C10A_10 1.505(11) . ?
C11_10 N12_10 1.287(11) . ?
C11_10 C11A_10 1.506(11) . ?
N12_10 O13_10 1.33(2) . ?
O13_10 B14_10 1.44(2) . ?
B14_10 O26_10 1.41(2) . ?
B14_10 O20_10 1.43(2) . ?
B14_10 C27_10 1.596(9) . ?
O15_10 N16_10 1.32(2) . ?
N16_10 C17_10 1.294(11) . ?
C17_10 C18_10 1.493(14) . ?
C17_10 C17A_10 1.499(11) . ?
C18_10 N19_10 1.300(12) . ?
C18_10 C18A_10 1.504(11) . ?
N19_10 O20_10 1.35(2) . ?
O21_10 N22_10 1.32(2) . ?
N22_10 C23_10 1.295(12) . ?
C23_10 C24_10 1.493(14) . ?
C23_10 C23A_10 1.506(11) . ?
C24_10 N25_10 1.293(12) . ?
C24_10 C24A_10 1.506(11) . ?
N25_10 O26_10 1.33(2) . ?
C27_10 C28_10 1.389(4) . ?
C27_10 C32_10 1.394(9) . ?
C28_10 N29_10 1.332(9) . ?
C28_10 H28_10 0.9500 . ?
N29_10 C30_10 1.331(11) . ?
C30_10 C31_10 1.384(14) . ?
C30_10 H30_10 0.9500 . ?
C31_10 C32_10 1.387(10) . ?
C31_10 H31_10 0.9500 . ?
C32_10 H32_10 0.9500 . ?
C10A_10 H10A_10 0.9800 . ?
C10A_10 H10B_10 0.9800 . ?
C10A_10 H10C_10 0.9800 . ?
C11A_10 H11A_10 0.9800 . ?
C11A_10 H11B_10 0.9800 . ?
C11A_10 H11C_10 0.9800 . ?
C17A_10 H17A_10 0.9800 . ?
C17A_10 H17B_10 0.9800 . ?
C17A_10 H17C_10 0.9800 . ?
C18A_10 H18A_10 0.9800 . ?
C18A_10 H18B_10 0.9800 . ?
C18A_10 H18C_10 0.9800 . ?
C23A_10 H23A_10 0.9800 . ?
C23A_10 H23B_10 0.9800 . ?
C23A_10 H23C_10 0.9800 . ?
C24A_10 H24A_10 0.9800 . ?
C24A_10 H24B_10 0.9800 . ?
C24A_10 H24C_10 0.9800 . ?
C1_11 C2_11 1.389(4) . ?
C1_11 C6_11 1.400(9) . ?
C1_11 B7_11 1.597(9) . ?
C2_11 N3_11 1.329(9) . ?
C2_11 H2_11 0.9500 . ?
N3_11 C4_11 1.335(10) . ?
C4_11 C5_11 1.386(14) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.385(9) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
B7_11 O21_11 1.43(2) . ?
B7_11 O15_11 1.47(2) . ?
B7_11 O8_11 1.49(2) . ?
O8_11 N9_11 1.344(19) . ?
N9_11 C10_11 1.288(11) . ?
C10_11 C11_11 1.483(13) . ?
C10_11 C10A_11 1.499(11) . ?
C11_11 N12_11 1.294(11) . ?
C11_11 C11A_11 1.503(11) . ?
N12_11 O13_11 1.355(19) . ?
O13_11 B14_11 1.47(2) . ?
B14_11 O20_11 1.46(2) . ?
B14_11 O26_11 1.48(2) . ?
B14_11 C27_11 1.599(9) . ?
O15_11 N16_11 1.343(19) . ?
N16_11 C17_11 1.291(11) . ?
C17_11 C18_11 1.488(13) . ?
C17_11 C17A_11 1.505(11) . ?
C18_11 N19_11 1.285(11) . ?
C18_11 C18A_11 1.500(11) . ?
N19_11 O20_11 1.345(19) . ?
O21_11 N22_11 1.33(2) . ?
N22_11 C23_11 1.295(11) . ?
C23_11 C24_11 1.486(13) . ?
C23_11 C23A_11 1.501(11) . ?
C24_11 N25_11 1.291(11) . ?
C24_11 C24A_11 1.503(11) . ?
N25_11 O26_11 1.321(19) . ?
C27_11 C28_11 1.389(4) . ?
C27_11 C32_11 1.394(9) . ?
C28_11 N29_11 1.329(9) . ?
C28_11 H28_11 0.9500 . ?
N29_11 C30_11 1.334(10) . ?
C30_11 C31_11 1.384(13) . ?
C30_11 H30_11 0.9500 . ?
C31_11 C32_11 1.380(9) . ?
C31_11 H31_11 0.9500 . ?
C32_11 H32_11 0.9500 . ?
C10A_11 H10A_11 0.9800 . ?
C10A_11 H10B_11 0.9800 . ?
C10A_11 H10C_11 0.9800 . ?
C11A_11 H11A_11 0.9800 . ?
C11A_11 H11B_11 0.9800 . ?
C11A_11 H11C_11 0.9800 . ?
C17A_11 H17A_11 0.9800 . ?
C17A_11 H17B_11 0.9800 . ?
C17A_11 H17C_11 0.9800 . ?
C18A_11 H18A_11 0.9800 . ?
C18A_11 H18B_11 0.9800 . ?
C18A_11 H18C_11 0.9800 . ?
C23A_11 H23A_11 0.9800 . ?
C23A_11 H23B_11 0.9800 . ?
C23A_11 H23C_11 0.9800 . ?
C24A_11 H24A_11 0.9800 . ?
C24A_11 H24B_11 0.9800 . ?
C24A_11 H24C_11 0.9800 . ?
C1_12 C2_12 1.390(4) . ?
C1_12 C6_12 1.400(9) . ?
C1_12 B7_12 1.599(9) . ?
C2_12 N3_12 1.331(9) . ?
C2_12 H2_12 0.9500 . ?
N3_12 C4_12 1.331(10) . ?
C4_12 C5_12 1.379(13) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.389(10) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
B7_12 O21_12 1.44(2) . ?
B7_12 O15_12 1.45(2) . ?
B7_12 O8_12 1.46(2) . ?
O8_12 N9_12 1.35(2) . ?
N9_12 C10_12 1.285(11) . ?
C10_12 C11_12 1.486(13) . ?
C10_12 C10A_12 1.497(11) . ?
C11_12 N12_12 1.294(11) . ?
C11_12 C11A_12 1.503(11) . ?
N12_12 O13_12 1.32(2) . ?
O13_12 B14_12 1.44(2) . ?
B14_12 O26_12 1.44(2) . ?
B14_12 O20_12 1.45(2) . ?
B14_12 C27_12 1.596(9) . ?
O15_12 N16_12 1.34(2) . ?
N16_12 C17_12 1.287(11) . ?
C17_12 C18_12 1.489(13) . ?
C17_12 C17A_12 1.500(11) . ?
C18_12 N19_12 1.290(11) . ?
C18_12 C18A_12 1.499(11) . ?
N19_12 O20_12 1.36(2) . ?
O21_12 N22_12 1.32(2) . ?
N22_12 C23_12 1.294(11) . ?
C23_12 C24_12 1.492(13) . ?
C23_12 C23A_12 1.503(11) . ?
C24_12 N25_12 1.287(11) . ?
C24_12 C24A_12 1.499(11) . ?
N25_12 O26_12 1.33(2) . ?
C27_12 C28_12 1.389(4) . ?
C27_12 C32_12 1.392(9) . ?
C28_12 N29_12 1.330(9) . ?
C28_12 H28_12 0.9500 . ?
N29_12 C30_12 1.328(10) . ?
C30_12 C31_12 1.387(14) . ?
C30_12 H30_12 0.9500 . ?
C31_12 C32_12 1.383(9) . ?
C31_12 H31_12 0.9500 . ?
C32_12 H32_12 0.9500 . ?
C10A_12 H10A_12 0.9800 . ?
C10A_12 H10B_12 0.9800 . ?
C10A_12 H10C_12 0.9800 . ?
C11A_12 H11A_12 0.9800 . ?
C11A_12 H11B_12 0.9800 . ?
C11A_12 H11C_12 0.9800 . ?
C17A_12 H17A_12 0.9800 . ?
C17A_12 H17B_12 0.9800 . ?
C17A_12 H17C_12 0.9800 . ?
C18A_12 H18A_12 0.9800 . ?
C18A_12 H18B_12 0.9800 . ?
C18A_12 H18C_12 0.9800 . ?
C23A_12 H23A_12 0.9800 . ?
C23A_12 H23B_12 0.9800 . ?
C23A_12 H23C_12 0.9800 . ?
C24A_12 H24A_12 0.9800 . ?
C24A_12 H24B_12 0.9800 . ?
C24A_12 H24C_12 0.9800 . ?
B1_51 C2_51 1.646(9) . ?
B1_51 C20_51 1.648(9) . ?
B1_51 C14_51 1.650(9) . ?
B1_51 C8_51 1.652(9) . ?
C2_51 C7_51 1.398(9) . ?
C2_51 C3_51 1.398(9) . ?
C7_51 C6_51 1.384(9) . ?
C7_51 H7_51 0.9500 . ?
C3_51 C4_51 1.385(9) . ?
C3_51 H3_51 0.9500 . ?
C6_51 C5_51 1.387(13) . ?
C6_51 H6_51 0.9500 . ?
C4_51 C5_51 1.377(13) . ?
C4_51 H4_51 0.9500 . ?
C5_51 H5_51 0.9500 . ?
C8_51 C13_51 1.395(9) . ?
C8_51 C9_51 1.399(9) . ?
C9_51 C10_51 1.384(10) . ?
C9_51 H9_51 0.9500 . ?
C10_51 C11_51 1.380(13) . ?
C10_51 H10_51 0.9500 . ?
C11_51 C12_51 1.380(13) . ?
C11_51 H11_51 0.9500 . ?
C12_51 C13_51 1.384(10) . ?
C12_51 H12_51 0.9500 . ?
C13_51 H13_51 0.9500 . ?
C14_51 C19_51 1.399(9) . ?
C14_51 C15_51 1.399(9) . ?
C19_51 C18_51 1.380(9) . ?
C19_51 H19_51 0.9500 . ?
C15_51 C16_51 1.383(9) . ?
C15_51 H15_51 0.9500 . ?
C18_51 C17_51 1.387(13) . ?
C18_51 H18_51 0.9500 . ?
C16_51 C17_51 1.386(13) . ?
C16_51 H16_51 0.9500 . ?
C17_51 H17_51 0.9500 . ?
C20_51 C25_51 1.392(9) . ?
C20_51 C21_51 1.400(9) . ?
C25_51 C24_51 1.386(10) . ?
C25_51 H25_51 0.9500 . ?
C21_51 C22_51 1.383(10) . ?
C21_51 H21_51 0.9500 . ?
C24_51 C23_51 1.380(14) . ?
C24_51 H24_51 0.9500 . ?
C22_51 C23_51 1.379(14) . ?
C22_51 H22_51 0.9500 . ?
C23_51 H23_51 0.9500 . ?
B1_81 F2_81 1.34(3) . ?
B1_81 F4_81 1.35(3) . ?
B1_81 F3_81 1.37(3) . ?
B1_81 F5_81 1.38(3) . ?
C1_21 C2_21 1.390(4) . ?
C1_21 C6_21 1.398(9) . ?
C1_21 B7_21 1.599(9) . ?
C2_21 N3_21 1.336(9) . ?
C2_21 H2_21 0.9500 . ?
N3_21 C4_21 1.330(10) . ?
N3_21 Pd21_201 2.057(19) . ?
C4_21 C5_21 1.387(13) . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.383(9) . ?
C5_21 H5_21 0.9500 . ?
C6_21 H6_21 0.9500 . ?
B7_21 O21_21 1.45(2) . ?
B7_21 O15_21 1.46(2) . ?
B7_21 O8_21 1.47(2) . ?
O8_21 N9_21 1.375(19) . ?
N9_21 C10_21 1.294(11) . ?
N9_21 Fe21_202 1.90(2) . ?
C10_21 C11_21 1.485(13) . ?
C10_21 C10A_21 1.506(11) . ?
C11_21 N12_21 1.289(11) . ?
C11_21 C11A_21 1.498(11) . ?
N12_21 O13_21 1.340(19) . ?
N12_21 Fe21_202 1.95(2) . ?
O13_21 B14_21 1.47(2) . ?
B14_21 O20_21 1.45(2) . ?
B14_21 O26_21 1.48(2) . ?
B14_21 C27_21 1.595(9) . ?
O15_21 N16_21 1.345(19) . ?
N16_21 C17_21 1.290(11) . ?
N16_21 Fe21_202 1.93(2) . ?
C17_21 C18_21 1.482(13) . ?
C17_21 C17A_21 1.502(11) . ?
C18_21 N19_21 1.292(11) . ?
C18_21 C18A_21 1.505(11) . ?
N19_21 O20_21 1.352(19) . ?
N19_21 Fe21_202 1.92(2) . ?
O21_21 N22_21 1.342(19) . ?
N22_21 C23_21 1.297(11) . ?
N22_21 Fe21_202 1.96(2) . ?
C23_21 C24_21 1.486(13) . ?
C23_21 C23A_21 1.498(11) . ?
C24_21 N25_21 1.294(11) . ?
C24_21 C24A_21 1.501(11) . ?
N25_21 O26_21 1.333(19) . ?
N25_21 Fe21_202 1.93(2) . ?
C27_21 C28_21 1.389(4) . ?
C27_21 C32_21 1.395(9) . ?
C28_21 N29_21 1.332(9) . ?
C28_21 H28_21 0.9500 . ?
N29_21 C30_21 1.333(10) . ?
N29_21 Pd22_201 2.054(19) . ?
C30_21 C31_21 1.386(13) . ?
C30_21 H30_21 0.9500 . ?
C31_21 C32_21 1.385(9) . ?
C31_21 H31_21 0.9500 . ?
C32_21 H32_21 0.9500 . ?
C10A_21 H10A_21 0.9800 . ?
C10A_21 H10B_21 0.9800 . ?
C10A_21 H10C_21 0.9800 . ?
C11A_21 H11A_21 0.9800 . ?
C11A_21 H11B_21 0.9800 . ?
C11A_21 H11C_21 0.9800 . ?
C17A_21 H17A_21 0.9800 . ?
C17A_21 H17B_21 0.9800 . ?
C17A_21 H17C_21 0.9800 . ?
C18A_21 H18A_21 0.9800 . ?
C18A_21 H18B_21 0.9800 . ?
C18A_21 H18C_21 0.9800 . ?
C23A_21 H23A_21 0.9800 . ?
C23A_21 H23B_21 0.9800 . ?
C23A_21 H23C_21 0.9800 . ?
C24A_21 H24A_21 0.9800 . ?
C24A_21 H24B_21 0.9800 . ?
C24A_21 H24C_21 0.9800 . ?
C1_22 C2_22 1.388(4) . ?
C1_22 C6_22 1.394(9) . ?
C1_22 B7_22 1.597(9) . ?
C2_22 N3_22 1.329(9) . ?
C2_22 H2_22 0.9500 . ?
N3_22 C4_22 1.329(10) . ?
N3_22 Pd22_201 2.079(19) . ?
C4_22 C5_22 1.383(13) . ?
C4_22 H4_22 0.9500 . ?
C5_22 C6_22 1.384(9) . ?
C5_22 H5_22 0.9500 . ?
C6_22 H6_22 0.9500 . ?
B7_22 O15_22 1.44(2) . ?
B7_22 O8_22 1.45(2) . ?
B7_22 O21_22 1.46(2) . ?
O8_22 N9_22 1.34(2) . ?
N9_22 C10_22 1.285(11) . ?
N9_22 Fe22_202 1.93(2) . ?
C10_22 C11_22 1.486(13) . ?
C10_22 C10A_22 1.498(11) . ?
C11_22 N12_22 1.285(11) . ?
C11_22 C11A_22 1.501(11) . ?
N12_22 O13_22 1.33(2) . ?
N12_22 Fe22_202 1.94(2) . ?
O13_22 B14_22 1.46(2) . ?
B14_22 O26_22 1.44(2) . ?
B14_22 O20_22 1.45(2) . ?
B14_22 C27_22 1.594(9) . ?
O15_22 N16_22 1.350(19) . ?
N16_22 C17_22 1.291(11) . ?
N16_22 Fe22_202 1.96(2) . ?
C17_22 C18_22 1.488(13) . ?
C17_22 C17A_22 1.502(11) . ?
C18_22 N19_22 1.285(11) . ?
C18_22 C18A_22 1.500(11) . ?
N19_22 O20_22 1.369(19) . ?
N19_22 Fe22_202 1.90(2) . ?
O21_22 N22_22 1.34(2) . ?
N22_22 C23_22 1.290(11) . ?
N22_22 Fe22_202 1.96(2) . ?
C23_22 C24_22 1.486(13) . ?
C23_22 C23A_22 1.505(11) . ?
C24_22 N25_22 1.292(11) . ?
C24_22 C24A_22 1.500(11) . ?
N25_22 O26_22 1.34(2) . ?
N25_22 Fe22_202 1.91(2) . ?
C27_22 C28_22 1.389(4) . ?
C27_22 C32_22 1.395(9) . ?
C28_22 N29_22 1.330(9) . ?
C28_22 H28_22 0.9500 . ?
N29_22 C30_22 1.335(10) . ?
N29_22 Pd23_201 2.05(2) . ?
C30_22 C31_22 1.382(14) . ?
C30_22 H30_22 0.9500 . ?
C31_22 C32_22 1.387(10) . ?
C31_22 H31_22 0.9500 . ?
C32_22 H32_22 0.9500 . ?
C10A_22 H10A_22 0.9800 . ?
C10A_22 H10B_22 0.9800 . ?
C10A_22 H10C_22 0.9800 . ?
C11A_22 H11A_22 0.9800 . ?
C11A_22 H11B_22 0.9800 . ?
C11A_22 H11C_22 0.9800 . ?
C17A_22 H17A_22 0.9800 . ?
C17A_22 H17B_22 0.9800 . ?
C17A_22 H17C_22 0.9800 . ?
C18A_22 H18A_22 0.9800 . ?
C18A_22 H18B_22 0.9800 . ?
C18A_22 H18C_22 0.9800 . ?
C23A_22 H23A_22 0.9800 . ?
C23A_22 H23B_22 0.9800 . ?
C23A_22 H23C_22 0.9800 . ?
C24A_22 H24A_22 0.9800 . ?
C24A_22 H24B_22 0.9800 . ?
C24A_22 H24C_22 0.9800 . ?
C1_23 C2_23 1.389(4) . ?
C1_23 C6_23 1.394(9) . ?
C1_23 B7_23 1.597(9) . ?
C2_23 N3_23 1.332(9) . ?
C2_23 H2_23 0.9500 . ?
N3_23 C4_23 1.333(11) . ?
N3_23 Pd23_201 2.08(2) . ?
C4_23 C5_23 1.384(14) . ?
C4_23 H4_23 0.9500 . ?
C5_23 C6_23 1.385(10) . ?
C5_23 H5_23 0.9500 . ?
C6_23 H6_23 0.9500 . ?
B7_23 O8_23 1.43(2) . ?
B7_23 O15_23 1.46(2) . ?
B7_23 O21_23 1.46(2) . ?
O8_23 N9_23 1.32(2) . ?
N9_23 C10_23 1.290(11) . ?
N9_23 Fe23_202 1.93(2) . ?
C10_23 C11_23 1.486(13) . ?
C10_23 C10A_23 1.500(11) . ?
C11_23 N12_23 1.290(11) . ?
C11_23 C11A_23 1.507(11) . ?
N12_23 O13_23 1.33(2) . ?
N12_23 Fe23_202 1.94(2) . ?
O13_23 B14_23 1.47(2) . ?
B14_23 O20_23 1.46(2) . ?
B14_23 O26_23 1.46(2) . ?
B14_23 C27_23 1.597(9) . ?
O15_23 N16_23 1.36(2) . ?
N16_23 C17_23 1.290(11) . ?
N16_23 Fe23_202 1.94(2) . ?
C17_23 C18_23 1.479(13) . ?
C17_23 C17A_23 1.501(11) . ?
C18_23 N19_23 1.290(11) . ?
C18_23 C18A_23 1.499(11) . ?
N19_23 O20_23 1.351(19) . ?
N19_23 Fe23_202 1.92(2) . ?
O21_23 N22_23 1.33(2) . ?
N22_23 C23_23 1.293(11) . ?
N22_23 Fe23_202 1.97(2) . ?
C23_23 C24_23 1.486(13) . ?
C23_23 C23A_23 1.497(11) . ?
C24_23 N25_23 1.287(11) . ?
C24_23 C24A_23 1.502(11) . ?
N25_23 O26_23 1.33(2) . ?
N25_23 Fe23_202 1.96(2) . ?
C27_23 C28_23 1.390(4) . ?
C27_23 C32_23 1.397(9) . ?
C28_23 N29_23 1.334(9) . ?
C28_23 H28_23 0.9500 . ?
N29_23 C30_23 1.335(10) . ?
N29_23 Pd24_201 2.02(2) . ?
C30_23 C31_23 1.381(13) . ?
C30_23 H30_23 0.9500 . ?
C31_23 C32_23 1.389(9) . ?
C31_23 H31_23 0.9500 . ?
C32_23 H32_23 0.9500 . ?
C10A_23 H10A_23 0.9800 . ?
C10A_23 H10B_23 0.9800 . ?
C10A_23 H10C_23 0.9800 . ?
C11A_23 H11A_23 0.9800 . ?
C11A_23 H11B_23 0.9800 . ?
C11A_23 H11C_23 0.9800 . ?
C17A_23 H17A_23 0.9800 . ?
C17A_23 H17B_23 0.9800 . ?
C17A_23 H17C_23 0.9800 . ?
C18A_23 H18A_23 0.9800 . ?
C18A_23 H18B_23 0.9800 . ?
C18A_23 H18C_23 0.9800 . ?
C23A_23 H23A_23 0.9800 . ?
C23A_23 H23B_23 0.9800 . ?
C23A_23 H23C_23 0.9800 . ?
C24A_23 H24A_23 0.9800 . ?
C24A_23 H24B_23 0.9800 . ?
C24A_23 H24C_23 0.9800 . ?
C1_24 C2_24 1.389(4) . ?
C1_24 C6_24 1.394(9) . ?
C1_24 B7_24 1.594(9) . ?
C2_24 N3_24 1.330(9) . ?
C2_24 H2_24 0.9500 . ?
N3_24 C4_24 1.338(10) . ?
N3_24 Pd21_201 2.035(18) . ?
C4_24 C5_24 1.391(13) . ?
C4_24 H4_24 0.9500 . ?
C5_24 C6_24 1.385(9) . ?
C5_24 H5_24 0.9500 . ?
C6_24 H6_24 0.9500 . ?
B7_24 O21_24 1.45(2) . ?
B7_24 O8_24 1.46(2) . ?
B7_24 O15_24 1.46(2) . ?
O8_24 N9_24 1.357(19) . ?
N9_24 C10_24 1.299(11) . ?
N9_24 Fe24_202 1.91(2) . ?
C10_24 C11_24 1.485(13) . ?
C10_24 C10A_24 1.499(11) . ?
C11_24 N12_24 1.292(11) . ?
C11_24 C11A_24 1.498(11) . ?
N12_24 O13_24 1.34(2) . ?
N12_24 Fe24_202 1.94(2) . ?
O13_24 B14_24 1.46(2) . ?
B14_24 O26_24 1.44(2) . ?
B14_24 O20_24 1.46(2) . ?
B14_24 C27_24 1.597(9) . ?
O15_24 N16_24 1.359(19) . ?
N16_24 C17_24 1.290(11) . ?
N16_24 Fe24_202 1.92(2) . ?
C17_24 C18_24 1.485(13) . ?
C17_24 C17A_24 1.505(11) . ?
C18_24 N19_24 1.292(11) . ?
C18_24 C18A_24 1.502(11) . ?
N19_24 O20_24 1.33(2) . ?
N19_24 Fe24_202 1.93(2) . ?
O21_24 N22_24 1.36(2) . ?
N22_24 C23_24 1.287(11) . ?
N22_24 Fe24_202 1.94(2) . ?
C23_24 C24_24 1.487(13) . ?
C23_24 C23A_24 1.500(11) . ?
C24_24 N25_24 1.294(11) . ?
C24_24 C24A_24 1.502(11) . ?
N25_24 O26_24 1.35(2) . ?
N25_24 Fe24_202 1.94(2) . ?
C27_24 C28_24 1.389(4) . ?
C27_24 C32_24 1.396(9) . ?
C28_24 N29_24 1.330(9) . ?
C28_24 H28_24 0.9500 . ?
N29_24 C30_24 1.329(10) . ?
N29_24 Pd24_201 2.036(19) . ?
C30_24 C31_24 1.390(14) . ?
C30_24 H30_24 0.9500 . ?
C31_24 C32_24 1.382(9) . ?
C31_24 H31_24 0.9500 . ?
C32_24 H32_24 0.9500 . ?
C10A_24 H10A_24 0.9800 . ?
C10A_24 H10B_24 0.9800 . ?
C10A_24 H10C_24 0.9800 . ?
C11A_24 H11A_24 0.9800 . ?
C11A_24 H11B_24 0.9800 . ?
C11A_24 H11C_24 0.9800 . ?
C17A_24 H17A_24 0.9800 . ?
C17A_24 H17B_24 0.9800 . ?
C17A_24 H17C_24 0.9800 . ?
C18A_24 H18A_24 0.9800 . ?
C18A_24 H18B_24 0.9800 . ?
C18A_24 H18C_24 0.9800 . ?
C23A_24 H23A_24 0.9800 . ?
C23A_24 H23B_24 0.9800 . ?
C23A_24 H23C_24 0.9800 . ?
C24A_24 H24A_24 0.9800 . ?
C24A_24 H24B_24 0.9800 . ?
C24A_24 H24C_24 0.9800 . ?
C1_25 C2_25 1.389(4) . ?
C1_25 C6_25 1.395(9) . ?
C1_25 B7_25 1.600(9) . ?
C2_25 N3_25 1.334(9) . ?
C2_25 H2_25 0.9500 . ?
N3_25 C4_25 1.332(10) . ?
N3_25 Pd21_201 2.057(18) . ?
C4_25 C5_25 1.390(14) . ?
C4_25 H4_25 0.9500 . ?
C5_25 C6_25 1.379(9) . ?
C5_25 H5_25 0.9500 . ?
C6_25 H6_25 0.9500 . ?
B7_25 O8_25 1.44(2) . ?
B7_25 O15_25 1.45(2) . ?
B7_25 O21_25 1.47(2) . ?
O8_25 N9_25 1.335(19) . ?
N9_25 C10_25 1.281(11) . ?
N9_25 Fe25_202 1.96(2) . ?
C10_25 C11_25 1.491(13) . ?
C10_25 C10A_25 1.502(11) . ?
C11_25 N12_25 1.287(11) . ?
C11_25 C11A_25 1.497(11) . ?
N12_25 O13_25 1.34(2) . ?
N12_25 Fe25_202 1.96(2) . ?
O13_25 B14_25 1.46(2) . ?
B14_25 O20_25 1.45(2) . ?
B14_25 O26_25 1.47(2) . ?
B14_25 C27_25 1.598(9) . ?
O15_25 N16_25 1.334(19) . ?
N16_25 C17_25 1.291(11) . ?
N16_25 Fe25_202 1.94(2) . ?
C17_25 C18_25 1.488(13) . ?
C17_25 C17A_25 1.502(11) . ?
C18_25 N19_25 1.286(11) . ?
C18_25 C18A_25 1.503(11) . ?
N19_25 O20_25 1.34(2) . ?
N19_25 Fe25_202 1.97(2) . ?
O21_25 N22_25 1.339(19) . ?
N22_25 C23_25 1.290(11) . ?
N22_25 Fe25_202 1.93(2) . ?
C23_25 C24_25 1.484(13) . ?
C23_25 C23A_25 1.494(11) . ?
C24_25 N25_25 1.292(11) . ?
C24_25 C24A_25 1.505(11) . ?
N25_25 O26_25 1.34(2) . ?
N25_25 Fe25_202 1.94(2) . ?
C27_25 C28_25 1.389(4) . ?
C27_25 C32_25 1.392(9) . ?
C28_25 N29_25 1.333(9) . ?
C28_25 H28_25 0.9500 . ?
N29_25 C30_25 1.332(10) . ?
N29_25 Pd25_201 2.007(19) . ?
C30_25 C31_25 1.384(13) . ?
C30_25 H30_25 0.9500 . ?
C31_25 C32_25 1.385(9) . ?
C31_25 H31_25 0.9500 . ?
C32_25 H32_25 0.9500 . ?
C10A_25 H10A_25 0.9800 . ?
C10A_25 H10B_25 0.9800 . ?
C10A_25 H10C_25 0.9800 . ?
C11A_25 H11A_25 0.9800 . ?
C11A_25 H11B_25 0.9800 . ?
C11A_25 H11C_25 0.9800 . ?
C17A_25 H17A_25 0.9800 . ?
C17A_25 H17B_25 0.9800 . ?
C17A_25 H17C_25 0.9800 . ?
C18A_25 H18A_25 0.9800 . ?
C18A_25 H18B_25 0.9800 . ?
C18A_25 H18C_25 0.9800 . ?
C23A_25 H23A_25 0.9800 . ?
C23A_25 H23B_25 0.9800 . ?
C23A_25 H23C_25 0.9800 . ?
C24A_25 H24A_25 0.9800 . ?
C24A_25 H24B_25 0.9800 . ?
C24A_25 H24C_25 0.9800 . ?
C1_26 C2_26 1.389(4) . ?
C1_26 C6_26 1.395(9) . ?
C1_26 B7_26 1.597(9) . ?
C2_26 N3_26 1.330(9) . ?
C2_26 H2_26 0.9500 . ?
N3_26 C4_26 1.331(10) . ?
N3_26 Pd25_201 2.044(19) . ?
C4_26 C5_26 1.390(14) . ?
C4_26 H4_26 0.9500 . ?
C5_26 C6_26 1.381(9) . ?
C5_26 H5_26 0.9500 . ?
C6_26 H6_26 0.9500 . ?
B7_26 O8_26 1.43(2) . ?
B7_26 O21_26 1.44(2) . ?
B7_26 O15_26 1.44(2) . ?
O8_26 N9_26 1.32(2) . ?
N9_26 C10_26 1.290(11) . ?
N9_26 Fe26_202 1.96(2) . ?
C10_26 C11_26 1.487(13) . ?
C10_26 C10A_26 1.502(11) . ?
C11_26 N12_26 1.292(11) . ?
C11_26 C11A_26 1.498(11) . ?
N12_26 O13_26 1.33(2) . ?
N12_26 Fe26_202 1.90(2) . ?
O13_26 B14_26 1.45(2) . ?
B14_26 O20_26 1.42(2) . ?
B14_26 O26_26 1.44(2) . ?
B14_26 C27_26 1.597(9) . ?
O15_26 N16_26 1.35(2) . ?
N16_26 C17_26 1.295(11) . ?
N16_26 Fe26_202 1.93(2) . ?
C17_26 C18_26 1.478(13) . ?
C17_26 C17A_26 1.501(11) . ?
C18_26 N19_26 1.286(11) . ?
C18_26 C18A_26 1.502(11) . ?
N19_26 O20_26 1.33(2) . ?
N19_26 Fe26_202 1.94(2) . ?
O21_26 N22_26 1.32(2) . ?
N22_26 C23_26 1.291(11) . ?
N22_26 Fe26_202 1.96(2) . ?
C23_26 C24_26 1.486(13) . ?
C23_26 C23A_26 1.500(11) . ?
C24_26 N25_26 1.293(11) . ?
C24_26 C24A_26 1.502(11) . ?
N25_26 O26_26 1.33(2) . ?
N25_26 Fe26_202 1.93(2) . ?
C27_26 C28_26 1.389(4) . ?
C27_26 C32_26 1.400(9) . ?
C28_26 N29_26 1.334(9) . ?
C28_26 H28_26 0.9500 . ?
N29_26 C30_26 1.335(10) . ?
N29_26 Pd23_201 1.98(2) . ?
C30_26 C31_26 1.380(14) . ?
C30_26 H30_26 0.9500 . ?
C31_26 C32_26 1.383(10) . ?
C31_26 H31_26 0.9500 . ?
C32_26 H32_26 0.9500 . ?
C10A_26 H10A_26 0.9800 . ?
C10A_26 H10B_26 0.9800 . ?
C10A_26 H10C_26 0.9800 . ?
C11A_26 H11A_26 0.9800 . ?
C11A_26 H11B_26 0.9800 . ?
C11A_26 H11C_26 0.9800 . ?
C17A_26 H17A_26 0.9800 . ?
C17A_26 H17B_26 0.9800 . ?
C17A_26 H17C_26 0.9800 . ?
C18A_26 H18A_26 0.9800 . ?
C18A_26 H18B_26 0.9800 . ?
C18A_26 H18C_26 0.9800 . ?
C23A_26 H23A_26 0.9800 . ?
C23A_26 H23B_26 0.9800 . ?
C23A_26 H23C_26 0.9800 . ?
C24A_26 H24A_26 0.9800 . ?
C24A_26 H24B_26 0.9800 . ?
C24A_26 H24C_26 0.9800 . ?
C1_27 C2_27 1.389(4) . ?
C1_27 C6_27 1.395(9) . ?
C1_27 B7_27 1.594(9) . ?
C2_27 N3_27 1.331(9) . ?
C2_27 H2_27 0.9500 . ?
N3_27 C4_27 1.331(11) . ?
N3_27 Pd26_201 2.03(2) . ?
C4_27 C5_27 1.384(14) . ?
C4_27 H4_27 0.9500 . ?
C5_27 C6_27 1.383(9) . ?
C5_27 H5_27 0.9500 . ?
C6_27 H6_27 0.9500 . ?
B7_27 O15_27 1.46(2) . ?
B7_27 O8_27 1.47(2) . ?
B7_27 O21_27 1.47(2) . ?
O8_27 N9_27 1.33(2) . ?
N9_27 C10_27 1.295(11) . ?
N9_27 Fe27_202 1.92(2) . ?
C10_27 C11_27 1.486(13) . ?
C10_27 C10A_27 1.503(11) . ?
C11_27 N12_27 1.289(11) . ?
C11_27 C11A_27 1.504(11) . ?
N12_27 O13_27 1.30(2) . ?
N12_27 Fe27_202 1.96(2) . ?
O13_27 B14_27 1.43(2) . ?
B14_27 O26_27 1.44(2) . ?
B14_27 O20_27 1.46(2) . ?
B14_27 C27_27 1.595(9) . ?
O15_27 N16_27 1.36(2) . ?
N16_27 C17_27 1.296(11) . ?
N16_27 Fe27_202 1.94(2) . ?
C17_27 C18_27 1.489(13) . ?
C17_27 C17A_27 1.505(11) . ?
C18_27 N19_27 1.292(11) . ?
C18_27 C18A_27 1.505(11) . ?
N19_27 O20_27 1.34(2) . ?
N19_27 Fe27_202 1.93(2) . ?
O21_27 N22_27 1.32(2) . ?
N22_27 C23_27 1.292(11) . ?
N22_27 Fe27_202 1.94(2) . ?
C23_27 C24_27 1.487(13) . ?
C23_27 C23A_27 1.501(11) . ?
C24_27 N25_27 1.288(11) . ?
C24_27 C24A_27 1.497(11) . ?
N25_27 O26_27 1.36(2) . ?
N25_27 Fe27_202 1.93(2) . ?
C27_27 C28_27 1.389(4) . ?
C27_27 C32_27 1.397(9) . ?
C28_27 N29_27 1.329(9) . ?
C28_27 H28_27 0.9500 . ?
N29_27 C30_27 1.338(10) . ?
N29_27 Pd23_201 1.99(2) . ?
C30_27 C31_27 1.382(14) . ?
C30_27 H30_27 0.9500 . ?
C31_27 C32_27 1.386(10) . ?
C31_27 H31_27 0.9500 . ?
C32_27 H32_27 0.9500 . ?
C10A_27 H10A_27 0.9800 . ?
C10A_27 H10B_27 0.9800 . ?
C10A_27 H10C_27 0.9800 . ?
C11A_27 H11A_27 0.9800 . ?
C11A_27 H11B_27 0.9800 . ?
C11A_27 H11C_27 0.9800 . ?
C17A_27 H17A_27 0.9800 . ?
C17A_27 H17B_27 0.9800 . ?
C17A_27 H17C_27 0.9800 . ?
C18A_27 H18A_27 0.9800 . ?
C18A_27 H18B_27 0.9800 . ?
C18A_27 H18C_27 0.9800 . ?
C23A_27 H23A_27 0.9800 . ?
C23A_27 H23B_27 0.9800 . ?
C23A_27 H23C_27 0.9800 . ?
C24A_27 H24A_27 0.9800 . ?
C24A_27 H24B_27 0.9800 . ?
C24A_27 H24C_27 0.9800 . ?
C1_28 C2_28 1.389(4) . ?
C1_28 C6_28 1.395(9) . ?
C1_28 B7_28 1.594(9) . ?
C2_28 N3_28 1.329(9) . ?
C2_28 H2_28 0.9500 . ?
N3_28 C4_28 1.332(10) . ?
N3_28 Pd21_201 2.090(18) . ?
C4_28 C5_28 1.385(13) . ?
C4_28 H4_28 0.9500 . ?
C5_28 C6_28 1.382(9) . ?
C5_28 H5_28 0.9500 . ?
C6_28 H6_28 0.9500 . ?
B7_28 O21_28 1.46(2) . ?
B7_28 O8_28 1.47(2) . ?
B7_28 O15_28 1.47(2) . ?
O8_28 N9_28 1.347(19) . ?
N9_28 C10_28 1.293(11) . ?
N9_28 Fe28_202 1.97(2) . ?
C10_28 C11_28 1.485(13) . ?
C10_28 C10A_28 1.499(11) . ?
C11_28 N12_28 1.292(11) . ?
C11_28 C11A_28 1.501(11) . ?
N12_28 O13_28 1.34(2) . ?
N12_28 Fe28_202 1.95(2) . ?
O13_28 B14_28 1.45(2) . ?
B14_28 O20_28 1.46(2) . ?
B14_28 O26_28 1.47(2) . ?
B14_28 C27_28 1.599(9) . ?
O15_28 N16_28 1.332(19) . ?
N16_28 C17_28 1.291(11) . ?
N16_28 Fe28_202 1.94(2) . ?
C17_28 C18_28 1.483(13) . ?
C17_28 C17A_28 1.501(11) . ?
C18_28 N19_28 1.291(11) . ?
C18_28 C18A_28 1.503(11) . ?
N19_28 O20_28 1.350(19) . ?
N19_28 Fe28_202 1.92(2) . ?
O21_28 N22_28 1.322(19) . ?
N22_28 C23_28 1.287(11) . ?
N22_28 Fe28_202 1.95(2) . ?
C23_28 C24_28 1.486(13) . ?
C23_28 C23A_28 1.497(11) . ?
C24_28 N25_28 1.288(11) . ?
C24_28 C24A_28 1.497(11) . ?
N25_28 O26_28 1.331(19) . ?
N25_28 Fe28_202 1.93(2) . ?
C27_28 C28_28 1.390(4) . ?
C27_28 C32_28 1.392(9) . ?
C28_28 N29_28 1.329(9) . ?
C28_28 H28_28 0.9500 . ?
N29_28 C30_28 1.331(10) . ?
N29_28 Pd26_201 2.047(19) . ?
C30_28 C31_28 1.384(13) . ?
C30_28 H30_28 0.9500 . ?
C31_28 C32_28 1.387(9) . ?
C31_28 H31_28 0.9500 . ?
C32_28 H32_28 0.9500 . ?
C10A_28 H10A_28 0.9800 . ?
C10A_28 H10B_28 0.9800 . ?
C10A_28 H10C_28 0.9800 . ?
C11A_28 H11A_28 0.9800 . ?
C11A_28 H11B_28 0.9800 . ?
C11A_28 H11C_28 0.9800 . ?
C17A_28 H17A_28 0.9800 . ?
C17A_28 H17B_28 0.9800 . ?
C17A_28 H17C_28 0.9800 . ?
C18A_28 H18A_28 0.9800 . ?
C18A_28 H18B_28 0.9800 . ?
C18A_28 H18C_28 0.9800 . ?
C23A_28 H23A_28 0.9800 . ?
C23A_28 H23B_28 0.9800 . ?
C23A_28 H23C_28 0.9800 . ?
C24A_28 H24A_28 0.9800 . ?
C24A_28 H24B_28 0.9800 . ?
C24A_28 H24C_28 0.9800 . ?
C1_29 C2_29 1.389(4) . ?
C1_29 C6_29 1.397(9) . ?
C1_29 B7_29 1.596(9) . ?
C2_29 N3_29 1.328(9) . ?
C2_29 H2_29 0.9500 . ?
N3_29 C4_29 1.337(10) . ?
N3_29 Pd22_201 2.01(2) . ?
C4_29 C5_29 1.390(14) . ?
C4_29 H4_29 0.9500 . ?
C5_29 C6_29 1.384(9) . ?
C5_29 H5_29 0.9500 . ?
C6_29 H6_29 0.9500 . ?
B7_29 O21_29 1.44(2) . ?
B7_29 O15_29 1.47(2) . ?
B7_29 O8_29 1.47(2) . ?
O8_29 N9_29 1.34(2) . ?
N9_29 C10_29 1.292(11) . ?
N9_29 Fe29_202 1.93(2) . ?
C10_29 C11_29 1.491(13) . ?
C10_29 C10A_29 1.505(11) . ?
C11_29 N12_29 1.288(11) . ?
C11_29 C11A_29 1.501(11) . ?
N12_29 O13_29 1.32(2) . ?
N12_29 Fe29_202 1.96(2) . ?
O13_29 B14_29 1.45(2) . ?
B14_29 O20_29 1.43(2) . ?
B14_29 O26_29 1.46(2) . ?
B14_29 C27_29 1.597(9) . ?
O15_29 N16_29 1.33(2) . ?
N16_29 C17_29 1.296(11) . ?
N16_29 Fe29_202 1.93(2) . ?
C17_29 C18_29 1.487(13) . ?
C17_29 C17A_29 1.507(11) . ?
C18_29 N19_29 1.294(11) . ?
C18_29 C18A_29 1.504(11) . ?
N19_29 O20_29 1.34(2) . ?
N19_29 Fe29_202 1.95(2) . ?
O21_29 N22_29 1.32(2) . ?
N22_29 C23_29 1.284(11) . ?
N22_29 Fe29_202 1.95(2) . ?
C23_29 C24_29 1.487(13) . ?
C23_29 C23A_29 1.500(11) . ?
C24_29 N25_29 1.288(11) . ?
C24_29 C24A_29 1.500(11) . ?
N25_29 O26_29 1.34(2) . ?
N25_29 Fe29_202 1.97(2) . ?
C27_29 C28_29 1.389(4) . ?
C27_29 C32_29 1.394(9) . ?
C28_29 N29_29 1.330(9) . ?
C28_29 H28_29 0.9500 . ?
N29_29 C30_29 1.331(10) . ?
N29_29 Pd25_201 2.05(2) . ?
C30_29 C31_29 1.387(14) . ?
C30_29 H30_29 0.9500 . ?
C31_29 C32_29 1.382(10) . ?
C31_29 H31_29 0.9500 . ?
C32_29 H32_29 0.9500 . ?
C10A_29 H10A_29 0.9800 . ?
C10A_29 H10B_29 0.9800 . ?
C10A_29 H10C_29 0.9800 . ?
C11A_29 H11A_29 0.9800 . ?
C11A_29 H11B_29 0.9800 . ?
C11A_29 H11C_29 0.9800 . ?
C17A_29 H17A_29 0.9800 . ?
C17A_29 H17B_29 0.9800 . ?
C17A_29 H17C_29 0.9800 . ?
C18A_29 H18A_29 0.9800 . ?
C18A_29 H18B_29 0.9800 . ?
C18A_29 H18C_29 0.9800 . ?
C23A_29 H23A_29 0.9800 . ?
C23A_29 H23B_29 0.9800 . ?
C23A_29 H23C_29 0.9800 . ?
C24A_29 H24A_29 0.9800 . ?
C24A_29 H24B_29 0.9800 . ?
C24A_29 H24C_29 0.9800 . ?
C1_30 C2_30 1.389(4) . ?
C1_30 C6_30 1.400(9) . ?
C1_30 B7_30 1.597(9) . ?
C2_30 N3_30 1.331(9) . ?
C2_30 H2_30 0.9500 . ?
N3_30 C4_30 1.330(10) . ?
N3_30 Pd25_201 2.05(2) . ?
C4_30 C5_30 1.385(14) . ?
C4_30 H4_30 0.9500 . ?
C5_30 C6_30 1.383(10) . ?
C5_30 H5_30 0.9500 . ?
C6_30 H6_30 0.9500 . ?
B7_30 O8_30 1.41(2) . ?
B7_30 O15_30 1.43(2) . ?
B7_30 O21_30 1.43(2) . ?
O8_30 N9_30 1.35(2) . ?
N9_30 C10_30 1.293(11) . ?
N9_30 Fe30_202 1.92(3) . ?
C10_30 C11_30 1.488(14) . ?
C10_30 C10A_30 1.505(11) . ?
C11_30 N12_30 1.288(11) . ?
C11_30 C11A_30 1.504(11) . ?
N12_30 O13_30 1.31(2) . ?
N12_30 Fe30_202 1.92(2) . ?
O13_30 B14_30 1.44(2) . ?
B14_30 O26_30 1.41(2) . ?
B14_30 O20_30 1.44(2) . ?
B14_30 C27_30 1.596(9) . ?
O15_30 N16_30 1.33(2) . ?
N16_30 C17_30 1.291(11) . ?
N16_30 Fe30_202 1.93(2) . ?
C17_30 C18_30 1.480(13) . ?
C17_30 C17A_30 1.498(11) . ?
C18_30 N19_30 1.287(11) . ?
C18_30 C18A_30 1.502(11) . ?
N19_30 O20_30 1.33(2) . ?
N19_30 Fe30_202 1.92(2) . ?
O21_30 N22_30 1.34(2) . ?
N22_30 C23_30 1.287(11) . ?
N22_30 Fe30_202 1.98(2) . ?
C23_30 C24_30 1.488(14) . ?
C23_30 C23A_30 1.502(11) . ?
C24_30 N25_30 1.289(11) . ?
C24_30 C24A_30 1.498(11) . ?
N25_30 O26_30 1.34(2) . ?
N25_30 Fe30_202 1.98(2) . ?
C27_30 C28_30 1.389(4) . ?
C27_30 C32_30 1.396(9) . ?
C28_30 N29_30 1.330(9) . ?
C28_30 H28_30 0.9500 . ?
N29_30 C30_30 1.336(10) . ?
N29_30 Pd24_201 2.04(2) . ?
C30_30 C31_30 1.381(14) . ?
C30_30 H30_30 0.9500 . ?
C31_30 C32_30 1.382(10) . ?
C31_30 H31_30 0.9500 . ?
C32_30 H32_30 0.9500 . ?
C10A_30 H10A_30 0.9800 . ?
C10A_30 H10B_30 0.9800 . ?
C10A_30 H10C_30 0.9800 . ?
C11A_30 H11A_30 0.9800 . ?
C11A_30 H11B_30 0.9800 . ?
C11A_30 H11C_30 0.9800 . ?
C17A_30 H17A_30 0.9800 . ?
C17A_30 H17B_30 0.9800 . ?
C17A_30 H17C_30 0.9800 . ?
C18A_30 H18A_30 0.9800 . ?
C18A_30 H18B_30 0.9800 . ?
C18A_30 H18C_30 0.9800 . ?
C23A_30 H23A_30 0.9800 . ?
C23A_30 H23B_30 0.9800 . ?
C23A_30 H23C_30 0.9800 . ?
C24A_30 H24A_30 0.9800 . ?
C24A_30 H24B_30 0.9800 . ?
C24A_30 H24C_30 0.9800 . ?
C1_31 C2_31 1.390(4) . ?
C1_31 C6_31 1.399(9) . ?
C1_31 B7_31 1.597(9) . ?
C2_31 N3_31 1.335(9) . ?
C2_31 H2_31 0.9500 . ?
N3_31 C4_31 1.331(10) . ?
N3_31 Pd26_201 2.03(2) . ?
C4_31 C5_31 1.377(14) . ?
C4_31 H4_31 0.9500 . ?
C5_31 C6_31 1.389(10) . ?
C5_31 H5_31 0.9500 . ?
C6_31 H6_31 0.9500 . ?
B7_31 O21_31 1.43(2) . ?
B7_31 O8_31 1.44(2) . ?
B7_31 O15_31 1.45(2) . ?
O8_31 N9_31 1.33(2) . ?
N9_31 C10_31 1.289(11) . ?
N9_31 Fe31_202 1.96(2) . ?
C10_31 C11_31 1.486(13) . ?
C10_31 C10A_31 1.496(11) . ?
C11_31 N12_31 1.290(11) . ?
C11_31 C11A_31 1.499(11) . ?
N12_31 O13_31 1.33(2) . ?
N12_31 Fe31_202 1.99(2) . ?
O13_31 B14_31 1.45(2) . ?
B14_31 O20_31 1.42(2) . ?
B14_31 O26_31 1.44(2) . ?
B14_31 C27_31 1.597(9) . ?
O15_31 N16_31 1.33(2) . ?
N16_31 C17_31 1.286(11) . ?
N16_31 Fe31_202 1.90(2) . ?
C17_31 C18_31 1.483(13) . ?
C17_31 C17A_31 1.500(11) . ?
C18_31 N19_31 1.285(11) . ?
C18_31 C18A_31 1.498(11) . ?
N19_31 O20_31 1.34(2) . ?
N19_31 Fe31_202 1.93(2) . ?
O21_31 N22_31 1.33(2) . ?
N22_31 C23_31 1.290(11) . ?
N22_31 Fe31_202 1.96(2) . ?
C23_31 C24_31 1.485(13) . ?
C23_31 C23A_31 1.500(11) . ?
C24_31 N25_31 1.286(11) . ?
C24_31 C24A_31 1.501(11) . ?
N25_31 O26_31 1.32(2) . ?
N25_31 Fe31_202 1.96(2) . ?
C27_31 C28_31 1.389(4) . ?
C27_31 C32_31 1.397(9) . ?
C28_31 N29_31 1.331(9) . ?
C28_31 H28_31 0.9500 . ?
N29_31 C30_31 1.329(10) . ?
N29_31 Pd24_201 2.036(19) . ?
C30_31 C31_31 1.385(14) . ?
C30_31 H30_31 0.9500 . ?
C31_31 C32_31 1.384(9) . ?
C31_31 H31_31 0.9500 . ?
C32_31 H32_31 0.9500 . ?
C10A_31 H10A_31 0.9800 . ?
C10A_31 H10B_31 0.9800 . ?
C10A_31 H10C_31 0.9800 . ?
C11A_31 H11A_31 0.9800 . ?
C11A_31 H11B_31 0.9800 . ?
C11A_31 H11C_31 0.9800 . ?
C17A_31 H17A_31 0.9800 . ?
C17A_31 H17B_31 0.9800 . ?
C17A_31 H17C_31 0.9800 . ?
C18A_31 H18A_31 0.9800 . ?
C18A_31 H18B_31 0.9800 . ?
C18A_31 H18C_31 0.9800 . ?
C23A_31 H23A_31 0.9800 . ?
C23A_31 H23B_31 0.9800 . ?
C23A_31 H23C_31 0.9800 . ?
C24A_31 H24A_31 0.9800 . ?
C24A_31 H24B_31 0.9800 . ?
C24A_31 H24C_31 0.9800 . ?
C1_32 C2_32 1.390(4) . ?
C1_32 C6_32 1.398(9) . ?
C1_32 B7_32 1.594(9) . ?
C2_32 N3_32 1.328(9) . ?
C2_32 H2_32 0.9500 . ?
N3_32 C4_32 1.338(10) . ?
N3_32 Pd22_201 2.055(19) . ?
C4_32 C5_32 1.379(13) . ?
C4_32 H4_32 0.9500 . ?
C5_32 C6_32 1.385(10) . ?
C5_32 H5_32 0.9500 . ?
C6_32 H6_32 0.9500 . ?
B7_32 O8_32 1.44(2) . ?
B7_32 O15_32 1.44(2) . ?
B7_32 O21_32 1.44(2) . ?
O8_32 N9_32 1.35(2) . ?
N9_32 C10_32 1.292(11) . ?
N9_32 Fe32_202 1.91(2) . ?
C10_32 C11_32 1.479(14) . ?
C10_32 C10A_32 1.502(11) . ?
C11_32 N12_32 1.294(11) . ?
C11_32 C11A_32 1.500(11) . ?
N12_32 O13_32 1.33(2) . ?
N12_32 Fe32_202 1.89(2) . ?
O13_32 B14_32 1.46(2) . ?
B14_32 O20_32 1.41(2) . ?
B14_32 O26_32 1.44(2) . ?
B14_32 C27_32 1.596(9) . ?
O15_32 N16_32 1.33(2) . ?
N16_32 C17_32 1.286(11) . ?
N16_32 Fe32_202 1.90(2) . ?
C17_32 C18_32 1.477(14) . ?
C17_32 C17A_32 1.500(11) . ?
C18_32 N19_32 1.291(11) . ?
C18_32 C18A_32 1.496(11) . ?
N19_32 O20_32 1.36(2) . ?
N19_32 Fe32_202 1.84(2) . ?
O21_32 N22_32 1.33(2) . ?
N22_32 C23_32 1.292(11) . ?
N22_32 Fe32_202 2.04(2) . ?
C23_32 C24_32 1.484(14) . ?
C23_32 C23A_32 1.498(11) . ?
C24_32 N25_32 1.289(11) . ?
C24_32 C24A_32 1.501(11) . ?
N25_32 O26_32 1.33(2) . ?
N25_32 Fe32_202 2.02(2) . ?
C27_32 C28_32 1.389(4) . ?
C27_32 C32_32 1.394(9) . ?
C28_32 N29_32 1.330(9) . ?
C28_32 H28_32 0.9500 . ?
N29_32 C30_32 1.334(10) . ?
N29_32 Pd26_201 2.03(2) . ?
C30_32 C31_32 1.393(14) . ?
C30_32 H30_32 0.9500 . ?
C31_32 C32_32 1.380(10) . ?
C31_32 H31_32 0.9500 . ?
C32_32 H32_32 0.9500 . ?
C10A_32 H10A_32 0.9800 . ?
C10A_32 H10B_32 0.9800 . ?
C10A_32 H10C_32 0.9800 . ?
C11A_32 H11A_32 0.9800 . ?
C11A_32 H11B_32 0.9800 . ?
C11A_32 H11C_32 0.9800 . ?
C17A_32 H17A_32 0.9800 . ?
C17A_32 H17B_32 0.9800 . ?
C17A_32 H17C_32 0.9800 . ?
C18A_32 H18A_32 0.9800 . ?
C18A_32 H18B_32 0.9800 . ?
C18A_32 H18C_32 0.9800 . ?
C23A_32 H23A_32 0.9800 . ?
C23A_32 H23B_32 0.9800 . ?
C23A_32 H23C_32 0.9800 . ?
C24A_32 H24A_32 0.9800 . ?
C24A_32 H24B_32 0.9800 . ?
C24A_32 H24C_32 0.9800 . ?
B1_61 C2_61 1.646(9) . ?
B1_61 C14_61 1.648(9) . ?
B1_61 C20_61 1.649(9) . ?
B1_61 C8_61 1.649(9) . ?
C2_61 C7_61 1.398(9) . ?
C2_61 C3_61 1.399(9) . ?
C3_61 C4_61 1.385(10) . ?
C3_61 H3_61 0.9500 . ?
C4_61 C5_61 1.378(14) . ?
C4_61 H4_61 0.9500 . ?
C5_61 C6_61 1.377(14) . ?
C5_61 H5_61 0.9500 . ?
C6_61 C7_61 1.384(10) . ?
C6_61 H6_61 0.9500 . ?
C7_61 H7_61 0.9500 . ?
C8_61 C9_61 1.398(9) . ?
C8_61 C13_61 1.399(9) . ?
C9_61 C10_61 1.386(9) . ?
C9_61 H9_61 0.9500 . ?
C10_61 C11_61 1.379(13) . ?
C10_61 H10_61 0.9500 . ?
C11_61 C12_61 1.388(14) . ?
C11_61 H11_61 0.9500 . ?
C12_61 C13_61 1.383(9) . ?
C12_61 H12_61 0.9500 . ?
C13_61 H13_61 0.9500 . ?
C20_61 C21_61 1.399(9) . ?
C20_61 C25_61 1.399(9) . ?
C14_61 C19_61 1.397(9) . ?
C14_61 C15_61 1.398(9) . ?
C25_61 C24_61 1.384(10) . ?
C25_61 H25_61 0.9500 . ?
C15_61 C16_61 1.384(10) . ?
C15_61 H15_61 0.9500 . ?
C24_61 C23_61 1.381(14) . ?
C24_61 H24_61 0.9500 . ?
C16_61 C17_61 1.383(13) . ?
C16_61 H16_61 0.9500 . ?
C23_61 C22_61 1.379(14) . ?
C23_61 H23_61 0.9500 . ?
C17_61 C18_61 1.385(13) . ?
C17_61 H17_61 0.9500 . ?
C22_61 C21_61 1.387(10) . ?
C22_61 H22_61 0.9500 . ?
C18_61 C19_61 1.381(10) . ?
C18_61 H18_61 0.9500 . ?
C21_61 H21_61 0.9500 . ?
C19_61 H19_61 0.9500 . ?
B1_91 F5_91 1.34(3) . ?
B1_91 F4_91 1.37(3) . ?
B1_91 F2_91 1.38(3) . ?
B1_91 F3_91 1.38(3) . ?
B1_92a F2_92a 1.36(3) . ?
B1_92a F5_92a 1.36(3) . ?
B1_92a F3_92a 1.37(3) . ?
B1_92a F4_92a 1.37(3) . ?
B1_93 F3_93 1.38(3) . ?
B1_93 F4_93 1.38(3) . ?
B1_93 F5_93 1.38(3) . ?
B1_93 F2_93 1.39(3) . ?
N1_132 C2_132 1.15(3) . ?
C2_132 C3_132 1.47(3) . ?
C3_132 H3A_132 0.9800 . ?
C3_132 H3B_132 0.9800 . ?
C3_132 H3C_132 0.9800 . ?
N1_133 C2_133 1.15(2) . ?
C2_133 C3_133 1.47(3) . ?
C3_133 H3A_133 0.9800 . ?
C3_133 H3B_133 0.9800 . ?
C3_133 H3C_133 0.9800 . ?
N1_134 C2_134 1.16(3) . ?
C2_134 C3_134 1.46(3) . ?
C3_134 H3A_134 0.9800 . ?
C3_134 H3B_134 0.9800 . ?
C3_134 H3C_134 0.9800 . ?
N1_135 C2_135 1.17(3) . ?
C2_135 C3_135 1.46(3) . ?
C3_135 H3A_135 0.9800 . ?
C3_135 H3B_135 0.9800 . ?
C3_135 H3C_135 0.9800 . ?
B1_52 C20_52 1.643(9) . ?
B1_52 C8_52 1.645(9) . ?
B1_52 C14_52 1.647(9) . ?
B1_52 C2_52 1.648(9) . ?
C20_52 C25_52 1.394(9) . ?
C20_52 C21_52 1.403(9) . ?
C2_52 C3_52 1.397(9) . ?
C2_52 C7_52 1.399(9) . ?
C25_52 C24_52 1.379(9) . ?
C25_52 H25_52 0.9500 . ?
C3_52 C4_52 1.385(9) . ?
C3_52 H3_52 0.9500 . ?
C24_52 C23_52 1.385(13) . ?
C24_52 H24_52 0.9500 . ?
C4_52 C5_52 1.375(14) . ?
C4_52 H4_52 0.9500 . ?
C23_52 C22_52 1.386(13) . ?
C23_52 H23_52 0.9500 . ?
C5_52 C6_52 1.380(13) . ?
C5_52 H5_52 0.9500 . ?
C22_52 C21_52 1.381(10) . ?
C22_52 H22_52 0.9500 . ?
C6_52 C7_52 1.384(10) . ?
C6_52 H6_52 0.9500 . ?
C21_52 H21_52 0.9500 . ?
C7_52 H7_52 0.9500 . ?
C14_52 C15_52 1.397(9) . ?
C14_52 C19_52 1.398(9) . ?
C8_52 C13_52 1.394(9) . ?
C8_52 C9_52 1.397(9) . ?
C19_52 C18_52 1.387(10) . ?
C19_52 H19_52 0.9500 . ?
C9_52 C10_52 1.382(9) . ?
C9_52 H9_52 0.9500 . ?
C18_52 C17_52 1.382(14) . ?
C18_52 H18_52 0.9500 . ?
C10_52 C11_52 1.378(13) . ?
C10_52 H10_52 0.9500 . ?
C17_52 C16_52 1.380(13) . ?
C17_52 H17_52 0.9500 . ?
C11_52 C12_52 1.386(13) . ?
C11_52 H11_52 0.9500 . ?
C16_52 C15_52 1.386(10) . ?
C16_52 H16_52 0.9500 . ?
C12_52 C13_52 1.386(9) . ?
C12_52 H12_52 0.9500 . ?
C15_52 H15_52 0.9500 . ?
C13_52 H13_52 0.9500 . ?
B1_53 C8_53 1.646(9) . ?
B1_53 C20_53 1.649(9) . ?
B1_53 C2_53 1.651(9) . ?
B1_53 C14_53 1.654(9) . ?
C2_53 C7_53 1.394(9) . ?
C2_53 C3_53 1.399(9) . ?
C3_53 C4_53 1.384(10) . ?
C3_53 H3_53 0.9500 . ?
C4_53 C5_53 1.385(14) . ?
C4_53 H4_53 0.9500 . ?
C5_53 C6_53 1.379(14) . ?
C5_53 H5_53 0.9500 . ?
C6_53 C7_53 1.385(9) . ?
C6_53 H6_53 0.9500 . ?
C7_53 H7_53 0.9500 . ?
C8_53 C9_53 1.398(9) . ?
C8_53 C13_53 1.401(9) . ?
C9_53 C10_53 1.386(9) . ?
C9_53 H9_53 0.9500 . ?
C10_53 C11_53 1.383(13) . ?
C10_53 H10_53 0.9500 . ?
C11_53 C12_53 1.384(14) . ?
C11_53 H11_53 0.9500 . ?
C12_53 C13_53 1.386(10) . ?
C12_53 H12_53 0.9500 . ?
C13_53 H13_53 0.9500 . ?
C14_53 C19_53 1.395(9) . ?
C14_53 C15_53 1.401(9) . ?
C15_53 C16_53 1.383(10) . ?
C15_53 H15_53 0.9500 . ?
C16_53 C17_53 1.383(14) . ?
C16_53 H16_53 0.9500 . ?
C17_53 C18_53 1.386(13) . ?
C17_53 H17_53 0.9500 . ?
C18_53 C19_53 1.381(9) . ?
C18_53 H18_53 0.9500 . ?
C19_53 H19_53 0.9500 . ?
C20_53 C25_53 1.393(9) . ?
C20_53 C21_53 1.399(9) . ?
C21_53 C22_53 1.383(10) . ?
C21_53 H21_53 0.9500 . ?
C22_53 C23_53 1.384(14) . ?
C22_53 H22_53 0.9500 . ?
C23_53 C24_53 1.385(14) . ?
C23_53 H23_53 0.9500 . ?
C24_53 C25_53 1.381(10) . ?
C24_53 H24_53 0.9500 . ?
C25_53 H25_53 0.9500 . ?
B1_54 C14_54 1.642(9) . ?
B1_54 C8_54 1.644(9) . ?
B1_54 C20_54 1.647(9) . ?
B1_54 C2_54 1.648(9) . ?
C2_54 C7_54 1.393(9) . ?
C2_54 C3_54 1.399(9) . ?
C3_54 C4_54 1.385(10) . ?
C3_54 H3_54 0.9500 . ?
C4_54 C5_54 1.371(14) . ?
C4_54 H4_54 0.9500 . ?
C5_54 C6_54 1.382(14) . ?
C5_54 H5_54 0.9500 . ?
C6_54 C7_54 1.386(10) . ?
C6_54 H6_54 0.9500 . ?
C7_54 H7_54 0.9500 . ?
C8_54 C13_54 1.396(9) . ?
C8_54 C9_54 1.396(9) . ?
C13_54 C12_54 1.384(10) . ?
C13_54 H13_54 0.9500 . ?
C9_54 C10_54 1.382(10) . ?
C9_54 H9_54 0.9500 . ?
C12_54 C11_54 1.379(13) . ?
C12_54 H12_54 0.9500 . ?
C10_54 C11_54 1.386(13) . ?
C10_54 H10_54 0.9500 . ?
C11_54 H11_54 0.9500 . ?
C20_54 C21_54 1.394(9) . ?
C20_54 C25_54 1.398(9) . ?
C14_54 C19_54 1.396(9) . ?
C14_54 C15_54 1.400(9) . ?
C21_54 C22_54 1.388(10) . ?
C21_54 H21_54 0.9500 . ?
C15_54 C16_54 1.380(9) . ?
C15_54 H15_54 0.9500 . ?
C22_54 C23_54 1.376(13) . ?
C22_54 H22_54 0.9500 . ?
C16_54 C17_54 1.386(13) . ?
C16_54 H16_54 0.9500 . ?
C23_54 C24_54 1.380(14) . ?
C23_54 H23_54 0.9500 . ?
C17_54 C18_54 1.373(13) . ?
C17_54 H17_54 0.9500 . ?
C24_54 C25_54 1.380(10) . ?
C24_54 H24_54 0.9500 . ?
C18_54 C19_54 1.386(9) . ?
C18_54 H18_54 0.9500 . ?
C25_54 H25_54 0.9500 . ?
C19_54 H19_54 0.9500 . ?
B1_55 C8_55 1.646(9) . ?
B1_55 C20_55 1.650(9) . ?
B1_55 C2_55 1.650(9) . ?
B1_55 C14_55 1.652(9) . ?
C14_55 C19_55 1.397(9) . ?
C14_55 C15_55 1.397(9) . ?
C2_55 C3_55 1.398(9) . ?
C2_55 C7_55 1.399(8) . ?
C19_55 C18_55 1.383(9) . ?
C19_55 H19_55 0.9500 . ?
C3_55 C4_55 1.383(9) . ?
C3_55 H3_55 0.9500 . ?
C18_55 C17_55 1.379(13) . ?
C18_55 H18_55 0.9500 . ?
C4_55 C5_55 1.382(13) . ?
C4_55 H4_55 0.9500 . ?
C17_55 C16_55 1.377(13) . ?
C17_55 H17_55 0.9500 . ?
C5_55 C6_55 1.372(13) . ?
C5_55 H5_55 0.9500 . ?
C16_55 C15_55 1.382(9) . ?
C16_55 H16_55 0.9500 . ?
C6_55 C7_55 1.385(9) . ?
C6_55 H6_55 0.9500 . ?
C15_55 H15_55 0.9500 . ?
C7_55 H7_55 0.9500 . ?
C8_55 C9_55 1.398(9) . ?
C8_55 C13_55 1.399(9) . ?
C9_55 C10_55 1.385(9) . ?
C9_55 H9_55 0.9500 . ?
C10_55 C11_55 1.382(13) . ?
C10_55 H10_55 0.9500 . ?
C11_55 C12_55 1.380(13) . ?
C11_55 H11_55 0.9500 . ?
C12_55 C13_55 1.386(9) . ?
C12_55 H12_55 0.9500 . ?
C13_55 H13_55 0.9500 . ?
C20_55 C21_55 1.399(8) . ?
C20_55 C25_55 1.400(9) . ?
C25_55 C24_55 1.385(10) . ?
C25_55 H25_55 0.9500 . ?
C21_55 C22_55 1.383(10) . ?
C21_55 H21_55 0.9500 . ?
C24_55 C23_55 1.377(13) . ?
C24_55 H24_55 0.9500 . ?
C22_55 C23_55 1.386(13) . ?
C22_55 H22_55 0.9500 . ?
C23_55 H23_55 0.9500 . ?
B1_56 C2_56 1.643(9) . ?
B1_56 C20_56 1.646(9) . ?
B1_56 C14_56 1.647(9) . ?
B1_56 C8_56 1.647(9) . ?
C2_56 C7_56 1.396(9) . ?
C2_56 C3_56 1.398(9) . ?
C3_56 C4_56 1.382(9) . ?
C3_56 H3_56 0.9500 . ?
C4_56 C5_56 1.380(13) . ?
C4_56 H4_56 0.9500 . ?
C5_56 C6_56 1.383(13) . ?
C5_56 H5_56 0.9500 . ?
C6_56 C7_56 1.384(9) . ?
C6_56 H6_56 0.9500 . ?
C7_56 H7_56 0.9500 . ?
C8_56 C13_56 1.396(8) . ?
C8_56 C9_56 1.397(9) . ?
C13_56 C12_56 1.386(9) . ?
C13_56 H13_56 0.9500 . ?
C9_56 C10_56 1.385(9) . ?
C9_56 H9_56 0.9500 . ?
C12_56 C11_56 1.380(13) . ?
C12_56 H12_56 0.9500 . ?
C10_56 C11_56 1.375(13) . ?
C10_56 H10_56 0.9500 . ?
C11_56 H11_56 0.9500 . ?
C20_56 C25_56 1.397(9) . ?
C20_56 C21_56 1.399(9) . ?
C14_56 C15_56 1.393(8) . ?
C14_56 C19_56 1.398(8) . ?
C25_56 C24_56 1.384(9) . ?
C25_56 H25_56 0.9500 . ?
C15_56 C16_56 1.386(9) . ?
C15_56 H15_56 0.9500 . ?
C24_56 C23_56 1.376(13) . ?
C24_56 H24_56 0.9500 . ?
C16_56 C17_56 1.380(13) . ?
C16_56 H16_56 0.9500 . ?
C23_56 C22_56 1.380(13) . ?
C23_56 H23_56 0.9500 . ?
C17_56 C18_56 1.382(13) . ?
C17_56 H17_56 0.9500 . ?
C22_56 C21_56 1.383(9) . ?
C22_56 H22_56 0.9500 . ?
C18_56 C19_56 1.385(9) . ?
C18_56 H18_56 0.9500 . ?
C21_56 H21_56 0.9500 . ?
C19_56 H19_56 0.9500 . ?
B1_57 C2_57 1.646(9) . ?
B1_57 C20_57 1.647(9) . ?
B1_57 C14_57 1.648(9) . ?
B1_57 C8_57 1.654(9) . ?
C2_57 C3_57 1.398(8) . ?
C2_57 C7_57 1.399(8) . ?
C3_57 C4_57 1.384(9) . ?
C3_57 H3_57 0.9500 . ?
C4_57 C5_57 1.385(13) . ?
C4_57 H4_57 0.9500 . ?
C5_57 C6_57 1.374(13) . ?
C5_57 H5_57 0.9500 . ?
C6_57 C7_57 1.384(9) . ?
C6_57 H6_57 0.9500 . ?
C7_57 H7_57 0.9500 . ?
C20_57 C21_57 1.399(9) . ?
C20_57 C25_57 1.400(9) . ?
C8_57 C9_57 1.394(9) . ?
C8_57 C13_57 1.398(9) . ?
C21_57 C22_57 1.384(10) . ?
C21_57 H21_57 0.9500 . ?
C9_57 C10_57 1.387(9) . ?
C9_57 H9_57 0.9500 . ?
C22_57 C23_57 1.379(13) . ?
C22_57 H22_57 0.9500 . ?
C10_57 C11_57 1.378(13) . ?
C10_57 H10_57 0.9500 . ?
C23_57 C24_57 1.383(13) . ?
C23_57 H23_57 0.9500 . ?
C11_57 C12_57 1.380(13) . ?
C11_57 H11_57 0.9500 . ?
C24_57 C25_57 1.385(10) . ?
C24_57 H24_57 0.9500 . ?
C12_57 C13_57 1.383(9) . ?
C12_57 H12_57 0.9500 . ?
C25_57 H25_57 0.9500 . ?
C13_57 H13_57 0.9500 . ?
C14_57 C15_57 1.394(9) . ?
C14_57 C19_57 1.398(8) . ?
C19_57 C18_57 1.381(9) . ?
C19_57 H19_57 0.9500 . ?
C18_57 C17_57 1.380(13) . ?
C18_57 H18_57 0.9500 . ?
C17_57 C16_57 1.378(13) . ?
C17_57 H17_57 0.9500 . ?
C16_57 C15_57 1.384(9) . ?
C16_57 H16_57 0.9500 . ?
C15_57 H15_57 0.9500 . ?
B1_58 C8_58 1.647(9) . ?
B1_58 C20_58 1.648(9) . ?
B1_58 C2_58 1.649(9) . ?
B1_58 C14_58 1.651(9) . ?
C2_58 C3_58 1.395(9) . ?
C2_58 C7_58 1.396(9) . ?
C7_58 C6_58 1.385(9) . ?
C7_58 H7_58 0.9500 . ?
C3_58 C4_58 1.380(9) . ?
C3_58 H3_58 0.9500 . ?
C6_58 C5_58 1.371(13) . ?
C6_58 H6_58 0.9500 . ?
C4_58 C5_58 1.387(13) . ?
C4_58 H4_58 0.9500 . ?
C5_58 H5_58 0.9500 . ?
C8_58 C13_58 1.396(9) . ?
C8_58 C9_58 1.399(9) . ?
C9_58 C10_58 1.383(10) . ?
C9_58 H9_58 0.9500 . ?
C10_58 C11_58 1.380(13) . ?
C10_58 H10_58 0.9500 . ?
C11_58 C12_58 1.385(13) . ?
C11_58 H11_58 0.9500 . ?
C12_58 C13_58 1.386(10) . ?
C12_58 H12_58 0.9500 . ?
C13_58 H13_58 0.9500 . ?
C20_58 C25_58 1.399(9) . ?
C20_58 C21_58 1.399(9) . ?
C14_58 C15_58 1.393(8) . ?
C14_58 C19_58 1.401(8) . ?
C25_58 C24_58 1.386(10) . ?
C25_58 H25_58 0.9500 . ?
C15_58 C16_58 1.384(9) . ?
C15_58 H15_58 0.9500 . ?
C24_58 C23_58 1.376(13) . ?
C24_58 H24_58 0.9500 . ?
C16_58 C17_58 1.378(13) . ?
C16_58 H16_58 0.9500 . ?
C23_58 C22_58 1.372(13) . ?
C23_58 H23_58 0.9500 . ?
C17_58 C18_58 1.376(13) . ?
C17_58 H17_58 0.9500 . ?
C22_58 C21_58 1.391(9) . ?
C22_58 H22_58 0.9500 . ?
C18_58 C19_58 1.384(9) . ?
C18_58 H18_58 0.9500 . ?
C21_58 H21_58 0.9500 . ?
C19_58 H19_58 0.9500 . ?
B1_59 C8_59 1.644(9) . ?
B1_59 C20_59 1.645(9) . ?
B1_59 C14_59 1.648(9) . ?
B1_59 C2_59 1.649(9) . ?
C20_59 C25_59 1.396(9) . ?
C20_59 C21_59 1.397(9) . ?
C2_59 C7_59 1.396(9) . ?
C2_59 C3_59 1.399(9) . ?
C21_59 C22_59 1.381(10) . ?
C21_59 H21_59 0.9500 . ?
C3_59 C4_59 1.383(10) . ?
C3_59 H3_59 0.9500 . ?
C22_59 C23_59 1.385(14) . ?
C22_59 H22_59 0.9500 . ?
C4_59 C5_59 1.378(14) . ?
C4_59 H4_59 0.9500 . ?
C23_59 C24_59 1.381(14) . ?
C23_59 H23_59 0.9500 . ?
C5_59 C6_59 1.384(14) . ?
C5_59 H5_59 0.9500 . ?
C24_59 C25_59 1.384(10) . ?
C24_59 H24_59 0.9500 . ?
C6_59 C7_59 1.385(10) . ?
C6_59 H6_59 0.9500 . ?
C25_59 H25_59 0.9500 . ?
C7_59 H7_59 0.9500 . ?
C8_59 C9_59 1.396(9) . ?
C8_59 C13_59 1.397(9) . ?
C9_59 C10_59 1.385(10) . ?
C9_59 H9_59 0.9500 . ?
C10_59 C11_59 1.381(14) . ?
C10_59 H10_59 0.9500 . ?
C11_59 C12_59 1.378(14) . ?
C11_59 H11_59 0.9500 . ?
C12_59 C13_59 1.386(9) . ?
C12_59 H12_59 0.9500 . ?
C13_59 H13_59 0.9500 . ?
C14_59 C15_59 1.394(9) . ?
C14_59 C19_59 1.398(9) . ?
C15_59 C16_59 1.386(10) . ?
C15_59 H15_59 0.9500 . ?
C16_59 C17_59 1.384(13) . ?
C16_59 H16_59 0.9500 . ?
C17_59 C18_59 1.375(14) . ?
C17_59 H17_59 0.9500 . ?
C18_59 C19_59 1.386(10) . ?
C18_59 H18_59 0.9500 . ?
C19_59 H19_59 0.9500 . ?
B1_60 C8_60 1.642(9) . ?
B1_60 C14_60 1.644(9) . ?
B1_60 C20_60 1.645(9) . ?
B1_60 C2_60 1.646(9) . ?
C8_60 C9_60 1.394(9) . ?
C8_60 C13_60 1.399(9) . ?
C2_60 C7_60 1.396(9) . ?
C2_60 C3_60 1.400(9) . ?
C13_60 C12_60 1.384(9) . ?
C13_60 H13_60 0.9500 . ?
C3_60 C4_60 1.384(9) . ?
C3_60 H3_60 0.9500 . ?
C12_60 C11_60 1.378(14) . ?
C12_60 H12_60 0.9500 . ?
C4_60 C5_60 1.379(14) . ?
C4_60 H4_60 0.9500 . ?
C11_60 C10_60 1.377(14) . ?
C11_60 H11_60 0.9500 . ?
C5_60 C6_60 1.378(13) . ?
C5_60 H5_60 0.9500 . ?
C10_60 C9_60 1.385(10) . ?
C10_60 H10_60 0.9500 . ?
C6_60 C7_60 1.388(9) . ?
C6_60 H6_60 0.9500 . ?
C9_60 H9_60 0.9500 . ?
C7_60 H7_60 0.9500 . ?
C20_60 C25_60 1.393(9) . ?
C20_60 C21_60 1.399(9) . ?
C14_60 C19_60 1.394(9) . ?
C14_60 C15_60 1.399(9) . ?
C25_60 C24_60 1.383(10) . ?
C25_60 H25_60 0.9500 . ?
C15_60 C16_60 1.381(10) . ?
C15_60 H15_60 0.9500 . ?
C24_60 C23_60 1.377(14) . ?
C24_60 H24_60 0.9500 . ?
C16_60 C17_60 1.378(14) . ?
C16_60 H16_60 0.9500 . ?
C23_60 C22_60 1.381(14) . ?
C23_60 H23_60 0.9500 . ?
C17_60 C18_60 1.387(14) . ?
C17_60 H17_60 0.9500 . ?
C22_60 C21_60 1.386(10) . ?
C22_60 H22_60 0.9500 . ?
C18_60 C19_60 1.387(10) . ?
C18_60 H18_60 0.9500 . ?
C21_60 H21_60 0.9500 . ?
C19_60 H19_60 0.9500 . ?
B1_63 C14_63 1.645(9) . ?
B1_63 C8_63 1.645(9) . ?
B1_63 C20_63 1.646(9) . ?
B1_63 C2_63 1.647(9) . ?
C20_63 C25_63 1.397(9) . ?
C20_63 C21_63 1.397(9) . ?
C2_63 C7_63 1.394(9) . ?
C2_63 C3_63 1.399(9) . ?
C21_63 C22_63 1.385(10) . ?
C21_63 H21_63 0.9500 . ?
C3_63 C4_63 1.389(10) . ?
C3_63 H3_63 0.9500 . ?
C22_63 C23_63 1.376(13) . ?
C22_63 H22_63 0.9500 . ?
C4_63 C5_63 1.386(14) . ?
C4_63 H4_63 0.9500 . ?
C23_63 C24_63 1.381(13) . ?
C23_63 H23_63 0.9500 . ?
C5_63 C6_63 1.379(14) . ?
C5_63 H5_63 0.9500 . ?
C24_63 C25_63 1.383(10) . ?
C24_63 H24_63 0.9500 . ?
C6_63 C7_63 1.386(10) . ?
C6_63 H6_63 0.9500 . ?
C25_63 H25_63 0.9500 . ?
C7_63 H7_63 0.9500 . ?
C14_63 C19_63 1.394(9) . ?
C14_63 C15_63 1.402(9) . ?
C15_63 C16_63 1.382(9) . ?
C15_63 H15_63 0.9500 . ?
C16_63 C17_63 1.384(13) . ?
C16_63 H16_63 0.9500 . ?
C17_63 C18_63 1.377(13) . ?
C17_63 H17_63 0.9500 . ?
C18_63 C19_63 1.388(9) . ?
C18_63 H18_63 0.9500 . ?
C19_63 H19_63 0.9500 . ?
C8_63 C9_63 1.395(9) . ?
C8_63 C13_63 1.398(9) . ?
C13_63 C12_63 1.383(10) . ?
C13_63 H13_63 0.9500 . ?
C12_63 C11_63 1.382(14) . ?
C12_63 H12_63 0.9500 . ?
C11_63 C10_63 1.383(14) . ?
C11_63 H11_63 0.9500 . ?
C10_63 C9_63 1.383(10) . ?
C10_63 H10_63 0.9500 . ?
C9_63 H9_63 0.9500 . ?
B1_66 C8_66 1.652(9) . ?
B1_66 C20_66 1.653(9) . ?
B1_66 C2_66 1.653(9) . ?
B1_66 C14_66 1.654(9) . ?
C14_66 C19_66 1.400(9) . ?
C14_66 C15_66 1.400(9) . ?
C2_66 C7_66 1.398(9) . ?
C2_66 C3_66 1.398(9) . ?
C15_66 C16_66 1.384(10) . ?
C15_66 H15_66 0.9500 . ?
C3_66 C4_66 1.385(10) . ?
C3_66 H3_66 0.9500 . ?
C16_66 C17_66 1.377(13) . ?
C16_66 H16_66 0.9500 . ?
C4_66 C5_66 1.381(14) . ?
C4_66 H4_66 0.9500 . ?
C17_66 C18_66 1.379(14) . ?
C17_66 H17_66 0.9500 . ?
C5_66 C6_66 1.377(14) . ?
C5_66 H5_66 0.9500 . ?
C18_66 C19_66 1.385(10) . ?
C18_66 H18_66 0.9500 . ?
C6_66 C7_66 1.384(10) . ?
C6_66 H6_66 0.9500 . ?
C19_66 H19_66 0.9500 . ?
C7_66 H7_66 0.9500 . ?
C8_66 C9_66 1.399(9) . ?
C8_66 C13_66 1.399(9) . ?
C13_66 C12_66 1.384(9) . ?
C13_66 H13_66 0.9500 . ?
C9_66 C10_66 1.383(9) . ?
C9_66 H9_66 0.9500 . ?
C12_66 C11_66 1.381(13) . ?
C12_66 H12_66 0.9500 . ?
C10_66 C11_66 1.390(13) . ?
C10_66 H10_66 0.9500 . ?
C11_66 H11_66 0.9500 . ?
C20_66 C25_66 1.397(9) . ?
C20_66 C21_66 1.403(9) . ?
C25_66 C24_66 1.387(10) . ?
C25_66 H25_66 0.9500 . ?
C21_66 C22_66 1.382(10) . ?
C21_66 H21_66 0.9500 . ?
C24_66 C23_66 1.376(14) . ?
C24_66 H24_66 0.9500 . ?
C22_66 C23_66 1.386(14) . ?
C22_66 H22_66 0.9500 . ?
C23_66 H23_66 0.9500 . ?
B1_67 C20_67 1.651(9) . ?
B1_67 C8_67 1.651(9) . ?
B1_67 C14_67 1.652(9) . ?
B1_67 C2_67 1.654(9) . ?
C2_67 C3_67 1.398(9) . ?
C2_67 C7_67 1.400(9) . ?
C3_67 C4_67 1.386(9) . ?
C3_67 H3_67 0.9500 . ?
C4_67 C5_67 1.380(13) . ?
C4_67 H4_67 0.9500 . ?
C5_67 C6_67 1.382(13) . ?
C5_67 H5_67 0.9500 . ?
C6_67 C7_67 1.385(9) . ?
C6_67 H6_67 0.9500 . ?
C7_67 H7_67 0.9500 . ?
C8_67 C9_67 1.400(9) . ?
C8_67 C13_67 1.400(9) . ?
C9_67 C10_67 1.386(9) . ?
C9_67 H9_67 0.9500 . ?
C10_67 C11_67 1.379(13) . ?
C10_67 H10_67 0.9500 . ?
C11_67 C12_67 1.379(13) . ?
C11_67 H11_67 0.9500 . ?
C12_67 C13_67 1.382(9) . ?
C12_67 H12_67 0.9500 . ?
C13_67 H13_67 0.9500 . ?
C20_67 C25_67 1.397(9) . ?
C20_67 C21_67 1.402(9) . ?
C14_67 C15_67 1.393(9) . ?
C14_67 C19_67 1.396(9) . ?
C21_67 C22_67 1.385(10) . ?
C21_67 H21_67 0.9500 . ?
C15_67 C16_67 1.387(9) . ?
C15_67 H15_67 0.9500 . ?
C22_67 C23_67 1.379(13) . ?
C22_67 H22_67 0.9500 . ?
C16_67 C17_67 1.374(13) . ?
C16_67 H16_67 0.9500 . ?
C23_67 C24_67 1.376(13) . ?
C23_67 H23_67 0.9500 . ?
C17_67 C18_67 1.380(13) . ?
C17_67 H17_67 0.9500 . ?
C24_67 C25_67 1.386(10) . ?
C24_67 H24_67 0.9500 . ?
C18_67 C19_67 1.386(9) . ?
C18_67 H18_67 0.9500 . ?
C25_67 H25_67 0.9500 . ?
C19_67 H19_67 0.9500 . ?
B1_68 C14_68 1.645(9) . ?
B1_68 C2_68 1.647(9) . ?
B1_68 C8_68 1.648(9) . ?
B1_68 C20_68 1.649(9) . ?
C2_68 C7_68 1.393(9) . ?
C2_68 C3_68 1.396(9) . ?
C7_68 C6_68 1.391(9) . ?
C7_68 H7_68 0.9500 . ?
C3_68 C4_68 1.387(9) . ?
C3_68 H3_68 0.9500 . ?
C6_68 C5_68 1.378(13) . ?
C6_68 H6_68 0.9500 . ?
C4_68 C5_68 1.381(13) . ?
C4_68 H4_68 0.9500 . ?
C5_68 H5_68 0.9500 . ?
C8_68 C13_68 1.397(9) . ?
C8_68 C9_68 1.397(8) . ?
C9_68 C10_68 1.386(9) . ?
C9_68 H9_68 0.9500 . ?
C10_68 C11_68 1.379(13) . ?
C10_68 H10_68 0.9500 . ?
C11_68 C12_68 1.378(13) . ?
C11_68 H11_68 0.9500 . ?
C12_68 C13_68 1.384(9) . ?
C12_68 H12_68 0.9500 . ?
C13_68 H13_68 0.9500 . ?
C20_68 C25_68 1.395(8) . ?
C20_68 C21_68 1.400(9) . ?
C14_68 C19_68 1.397(9) . ?
C14_68 C15_68 1.400(9) . ?
C21_68 C22_68 1.386(9) . ?
C21_68 H21_68 0.9500 . ?
C15_68 C16_68 1.383(9) . ?
C15_68 H15_68 0.9500 . ?
C22_68 C23_68 1.381(13) . ?
C22_68 H22_68 0.9500 . ?
C16_68 C17_68 1.377(13) . ?
C16_68 H16_68 0.9500 . ?
C23_68 C24_68 1.382(13) . ?
C23_68 H23_68 0.9500 . ?
C17_68 C18_68 1.381(13) . ?
C17_68 H17_68 0.9500 . ?
C24_68 C25_68 1.382(9) . ?
C24_68 H24_68 0.9500 . ?
C18_68 C19_68 1.383(9) . ?
C18_68 H18_68 0.9500 . ?
C25_68 H25_68 0.9500 . ?
C19_68 H19_68 0.9500 . ?
B1_82 F2_82 1.35(3) . ?
B1_82 F4_82 1.36(3) . ?
B1_82 F5_82 1.37(3) . ?
B1_82 F3_82 1.38(3) . ?
N1_123 C2_123 1.15(3) . ?
C2_123 C3_123 1.45(3) . ?
C3_123 H3A_123 0.9800 . ?
C3_123 H3B_123 0.9800 . ?
C3_123 H3C_123 0.9800 . ?
N1_124 C2_124 1.19(3) . ?
C2_124 C3_124 1.43(3) . ?
C3_124 H3A_124 0.9800 . ?
C3_124 H3B_124 0.9800 . ?
C3_124 H3C_124 0.9800 . ?
N1_126 C2_126 1.14(2) . ?
C2_126 C3_126 1.44(3) . ?
C3_126 H3A_126 0.9800 . ?
C3_126 H3B_126 0.9800 . ?
C3_126 H3C_126 0.9800 . ?
N1_127b C2_127b 1.16(3) . ?
C2_127b C3_127b 1.45(3) . ?
C3_127b H3A_127b 0.9800 . ?
C3_127b H3B_127b 0.9800 . ?
C3_127b H3C_127b 0.9800 . ?
N1_130 C2_130 1.14(2) . ?
C2_130 C3_130 1.45(2) . ?
C3_130 H3A_130 0.9800 . ?
C3_130 H3B_130 0.9800 . ?
C3_130 H3C_130 0.9800 . ?
N1_140 C2_140 1.19(3) . ?
C2_140 C3_140 1.47(3) . ?
C2_140 H2_140 0.9500 . ?
C3_140 H3A_140 0.9800 . ?
C3_140 H3B_140 0.9800 . ?
C3_140 H3C_140 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_8 Pd1_101 N3_5 175.7(11) . . ?
N29_8 Pd1_101 N29_4 91.0(10) . . ?
N3_5 Pd1_101 N29_4 86.0(10) . . ?
N29_8 Pd1_101 N29_1 90.0(10) . . ?
N3_5 Pd1_101 N29_1 93.1(10) . . ?
N29_4 Pd1_101 N29_1 177.3(11) . . ?
N3_2 Pd2_101 N3_1 177.0(11) . . ?
N3_2 Pd2_101 N3_12 91.5(10) . . ?
N3_1 Pd2_101 N3_12 90.6(10) . . ?
N3_2 Pd2_101 N3_9 87.9(10) . . ?
N3_1 Pd2_101 N3_9 90.0(10) . . ?
N3_12 Pd2_101 N3_9 178.5(10) . . ?
N29_2 Pd3_101 N3_6 88.9(9) . . ?
N29_2 Pd3_101 N3_3 178.2(10) . . ?
N3_6 Pd3_101 N3_3 90.0(9) . . ?
N29_2 Pd3_101 N3_7 91.1(9) . . ?
N3_6 Pd3_101 N3_7 179.8(11) . . ?
N3_3 Pd3_101 N3_7 89.9(9) . . ?
N3_10 Pd4_101 N3_11 177.5(10) . . ?
N3_10 Pd4_101 N29_3 87.7(10) . . ?
N3_11 Pd4_101 N29_3 89.8(10) . . ?
N3_10 Pd4_101 N3_4 91.1(10) . . ?
N3_11 Pd4_101 N3_4 91.4(10) . . ?
N29_3 Pd4_101 N3_4 178.3(9) . . ?
N29_5 Pd5_101 N29_9 89.4(11) . . ?
N29_5 Pd5_101 N29_6 175.6(11) . . ?
N29_9 Pd5_101 N29_6 89.7(11) . . ?
N29_5 Pd5_101 N29_10 92.3(12) . . ?
N29_9 Pd5_101 N29_10 178.2(12) . . ?
N29_6 Pd5_101 N29_10 88.7(12) . . ?
N29_7 Pd6_101 N29_11 89.0(9) . . ?
N29_7 Pd6_101 N29_12 89.2(9) . . ?
N29_11 Pd6_101 N29_12 175.3(10) . . ?
N29_7 Pd6_101 N3_8 178.4(9) . . ?
N29_11 Pd6_101 N3_8 90.5(9) . . ?
N29_12 Pd6_101 N3_8 91.5(9) . . ?
N19_1 Fe1_102 N12_1 85.7(9) . . ?
N19_1 Fe1_102 N16_1 79.8(9) . . ?
N12_1 Fe1_102 N16_1 120.5(10) . . ?
N19_1 Fe1_102 N22_1 120.6(11) . . ?
N12_1 Fe1_102 N22_1 148.0(11) . . ?
N16_1 Fe1_102 N22_1 84.5(9) . . ?
N19_1 Fe1_102 N9_1 149.3(11) . . ?
N12_1 Fe1_102 N9_1 79.9(9) . . ?
N16_1 Fe1_102 N9_1 84.4(9) . . ?
N22_1 Fe1_102 N9_1 83.5(9) . . ?
N19_1 Fe1_102 N25_1 86.0(10) . . ?
N12_1 Fe1_102 N25_1 84.7(9) . . ?
N16_1 Fe1_102 N25_1 149.6(11) . . ?
N22_1 Fe1_102 N25_1 79.7(8) . . ?
N9_1 Fe1_102 N25_1 119.0(11) . . ?
N25_2 Fe2_102 N16_2 148.6(10) . . ?
N25_2 Fe2_102 N19_2 84.4(9) . . ?
N16_2 Fe2_102 N19_2 79.7(8) . . ?
N25_2 Fe2_102 N9_2 121.1(10) . . ?
N16_2 Fe2_102 N9_2 84.3(9) . . ?
N19_2 Fe2_102 N9_2 148.7(10) . . ?
N25_2 Fe2_102 N12_2 83.8(9) . . ?
N16_2 Fe2_102 N12_2 121.6(10) . . ?
N19_2 Fe2_102 N12_2 86.1(9) . . ?
N9_2 Fe2_102 N12_2 79.6(8) . . ?
N25_2 Fe2_102 N22_2 79.9(8) . . ?
N16_2 Fe2_102 N22_2 85.1(9) . . ?
N19_2 Fe2_102 N22_2 120.5(10) . . ?
N9_2 Fe2_102 N22_2 84.4(9) . . ?
N12_2 Fe2_102 N22_2 146.8(10) . . ?
N16_3 Fe3_102 N9_3 85.3(9) . . ?
N16_3 Fe3_102 N19_3 80.2(8) . . ?
N9_3 Fe3_102 N19_3 150.3(10) . . ?
N16_3 Fe3_102 N22_3 86.4(9) . . ?
N9_3 Fe3_102 N22_3 82.9(9) . . ?
N19_3 Fe3_102 N22_3 121.5(10) . . ?
N16_3 Fe3_102 N25_3 148.4(10) . . ?
N9_3 Fe3_102 N25_3 119.6(9) . . ?
N19_3 Fe3_102 N25_3 84.3(9) . . ?
N22_3 Fe3_102 N25_3 78.4(8) . . ?
N16_3 Fe3_102 N12_3 120.5(10) . . ?
N9_3 Fe3_102 N12_3 80.4(8) . . ?
N19_3 Fe3_102 N12_3 84.9(9) . . ?
N22_3 Fe3_102 N12_3 146.6(10) . . ?
N25_3 Fe3_102 N12_3 85.1(8) . . ?
N19_4 Fe4_102 N22_4 121.3(10) . . ?
N19_4 Fe4_102 N25_4 85.9(9) . . ?
N22_4 Fe4_102 N25_4 79.7(8) . . ?
N19_4 Fe4_102 N12_4 84.2(9) . . ?
N22_4 Fe4_102 N12_4 148.8(11) . . ?
N25_4 Fe4_102 N12_4 85.1(9) . . ?
N19_4 Fe4_102 N16_4 78.8(8) . . ?
N22_4 Fe4_102 N16_4 86.3(9) . . ?
N25_4 Fe4_102 N16_4 150.0(10) . . ?
N12_4 Fe4_102 N16_4 118.4(10) . . ?
N19_4 Fe4_102 N9_4 148.1(11) . . ?
N22_4 Fe4_102 N9_4 84.2(9) . . ?
N25_4 Fe4_102 N9_4 119.9(11) . . ?
N12_4 Fe4_102 N9_4 80.0(9) . . ?
N16_4 Fe4_102 N9_4 84.5(9) . . ?
N22_5 Fe5_102 N25_5 81.7(9) . . ?
N22_5 Fe5_102 N19_5 123.7(12) . . ?
N25_5 Fe5_102 N19_5 83.8(10) . . ?
N22_5 Fe5_102 N16_5 83.4(10) . . ?
N25_5 Fe5_102 N16_5 145.7(12) . . ?
N19_5 Fe5_102 N16_5 79.1(9) . . ?
N22_5 Fe5_102 N9_5 86.1(10) . . ?
N25_5 Fe5_102 N9_5 126.4(11) . . ?
N19_5 Fe5_102 N9_5 142.5(11) . . ?
N16_5 Fe5_102 N9_5 82.9(10) . . ?
N22_5 Fe5_102 N12_5 149.6(12) . . ?
N25_5 Fe5_102 N12_5 86.3(10) . . ?
N19_5 Fe5_102 N12_5 82.2(10) . . ?
N16_5 Fe5_102 N12_5 120.1(11) . . ?
N9_5 Fe5_102 N12_5 78.8(9) . . ?
N19_6 Fe6_102 N16_6 79.2(9) . . ?
N19_6 Fe6_102 N12_6 84.8(10) . . ?
N16_6 Fe6_102 N12_6 124.2(11) . . ?
N19_6 Fe6_102 N25_6 87.0(10) . . ?
N16_6 Fe6_102 N25_6 148.9(11) . . ?
N12_6 Fe6_102 N25_6 81.5(10) . . ?
N19_6 Fe6_102 N9_6 145.4(12) . . ?
N16_6 Fe6_102 N9_6 85.1(10) . . ?
N12_6 Fe6_102 N9_6 78.8(9) . . ?
N25_6 Fe6_102 N9_6 119.9(11) . . ?
N19_6 Fe6_102 N22_6 125.0(11) . . ?
N16_6 Fe6_102 N22_6 84.9(9) . . ?
N12_6 Fe6_102 N22_6 143.8(11) . . ?
N25_6 Fe6_102 N22_6 80.4(9) . . ?
N9_6 Fe6_102 N22_6 83.5(9) . . ?
N12_7 Fe7_102 N25_7 83.4(9) . . ?
N12_7 Fe7_102 N9_7 79.9(9) . . ?
N25_7 Fe7_102 N9_7 147.8(10) . . ?
N12_7 Fe7_102 N16_7 147.4(10) . . ?
N25_7 Fe7_102 N16_7 122.5(10) . . ?
N9_7 Fe7_102 N16_7 84.3(9) . . ?
N12_7 Fe7_102 N22_7 122.0(10) . . ?
N25_7 Fe7_102 N22_7 79.5(8) . . ?
N9_7 Fe7_102 N22_7 86.3(9) . . ?
N16_7 Fe7_102 N22_7 84.9(9) . . ?
N12_7 Fe7_102 N19_7 84.6(9) . . ?
N25_7 Fe7_102 N19_7 84.3(9) . . ?
N9_7 Fe7_102 N19_7 120.9(10) . . ?
N16_7 Fe7_102 N19_7 79.4(8) . . ?
N22_7 Fe7_102 N19_7 146.5(10) . . ?
N9_8 Fe8_102 N19_8 123.9(11) . . ?
N9_8 Fe8_102 N16_8 84.2(9) . . ?
N19_8 Fe8_102 N16_8 78.5(8) . . ?
N9_8 Fe8_102 N12_8 78.9(8) . . ?
N19_8 Fe8_102 N12_8 86.3(9) . . ?
N16_8 Fe8_102 N12_8 145.5(11) . . ?
N9_8 Fe8_102 N25_8 146.4(10) . . ?
N19_8 Fe8_102 N25_8 83.9(9) . . ?
N16_8 Fe8_102 N25_8 123.0(10) . . ?
N12_8 Fe8_102 N25_8 85.3(9) . . ?
N9_8 Fe8_102 N22_8 84.6(9) . . ?
N19_8 Fe8_102 N22_8 144.6(10) . . ?
N16_8 Fe8_102 N22_8 85.1(9) . . ?
N12_8 Fe8_102 N22_8 122.5(9) . . ?
N25_8 Fe8_102 N22_8 79.2(8) . . ?
N9_9 Fe9_102 N22_9 86.4(10) . . ?
N9_9 Fe9_102 N25_9 123.4(11) . . ?
N22_9 Fe9_102 N25_9 79.7(9) . . ?
N9_9 Fe9_102 N12_9 79.8(9) . . ?
N22_9 Fe9_102 N12_9 147.4(11) . . ?
N25_9 Fe9_102 N12_9 83.5(10) . . ?
N9_9 Fe9_102 N16_9 85.2(9) . . ?
N22_9 Fe9_102 N16_9 84.1(9) . . ?
N25_9 Fe9_102 N16_9 145.6(11) . . ?
N12_9 Fe9_102 N16_9 123.5(11) . . ?
N9_9 Fe9_102 N19_9 145.5(11) . . ?
N22_9 Fe9_102 N19_9 121.2(11) . . ?
N25_9 Fe9_102 N19_9 84.4(10) . . ?
N12_9 Fe9_102 N19_9 84.3(9) . . ?
N16_9 Fe9_102 N19_9 78.4(9) . . ?
N25_10 Fe10_102 N22_10 82.0(10) . . ?
N25_10 Fe10_102 N19_10 89.8(12) . . ?
N22_10 Fe10_102 N19_10 124.8(14) . . ?
N25_10 Fe10_102 N16_10 151.4(15) . . ?
N22_10 Fe10_102 N16_10 83.6(10) . . ?
N19_10 Fe10_102 N16_10 78.4(10) . . ?
N25_10 Fe10_102 N12_10 80.1(11) . . ?
N22_10 Fe10_102 N12_10 144.4(13) . . ?
N19_10 Fe10_102 N12_10 85.7(11) . . ?
N16_10 Fe10_102 N12_10 124.1(12) . . ?
N25_10 Fe10_102 N9_10 118.6(14) . . ?
N22_10 Fe10_102 N9_10 84.8(11) . . ?
N19_10 Fe10_102 N9_10 142.9(13) . . ?
N16_10 Fe10_102 N9_10 84.3(11) . . ?
N12_10 Fe10_102 N9_10 77.2(9) . . ?
N9_11 Fe11_102 N19_11 120.9(10) . . ?
N9_11 Fe11_102 N16_11 84.9(8) . . ?
N19_11 Fe11_102 N16_11 80.2(8) . . ?
N9_11 Fe11_102 N12_11 80.1(8) . . ?
N19_11 Fe11_102 N12_11 85.1(9) . . ?
N16_11 Fe11_102 N12_11 149.6(10) . . ?
N9_11 Fe11_102 N25_11 148.0(10) . . ?
N19_11 Fe11_102 N25_11 84.8(9) . . ?
N16_11 Fe11_102 N25_11 120.7(10) . . ?
N12_11 Fe11_102 N25_11 83.8(9) . . ?
N9_11 Fe11_102 N22_11 85.8(9) . . ?
N19_11 Fe11_102 N22_11 146.0(10) . . ?
N16_11 Fe11_102 N22_11 82.0(9) . . ?
N12_11 Fe11_102 N22_11 122.7(10) . . ?
N25_11 Fe11_102 N22_11 79.8(8) . . ?
N19_12 Fe12_102 N12_12 84.3(10) . . ?
N19_12 Fe12_102 N25_12 85.6(10) . . ?
N12_12 Fe12_102 N25_12 84.8(10) . . ?
N19_12 Fe12_102 N16_12 78.6(9) . . ?
N12_12 Fe12_102 N16_12 121.2(12) . . ?
N25_12 Fe12_102 N16_12 147.4(11) . . ?
N19_12 Fe12_102 N22_12 124.1(12) . . ?
N12_12 Fe12_102 N22_12 146.1(12) . . ?
N25_12 Fe12_102 N22_12 80.1(9) . . ?
N16_12 Fe12_102 N22_12 85.5(10) . . ?
N19_12 Fe12_102 N9_12 144.8(12) . . ?
N12_12 Fe12_102 N9_12 79.7(9) . . ?
N25_12 Fe12_102 N9_12 123.6(11) . . ?
N16_12 Fe12_102 N9_12 83.2(10) . . ?
N22_12 Fe12_102 N9_12 83.7(10) . . ?
C2_1 C1_1 C6_1 112.9(11) . . ?
C2_1 C1_1 B7_1 123.1(14) . . ?
C6_1 C1_1 B7_1 124.0(13) . . ?
N3_1 C2_1 C1_1 127.5(12) . . ?
N3_1 C2_1 H2_1 116.3 . . ?
C1_1 C2_1 H2_1 116.3 . . ?
C2_1 N3_1 C4_1 117.2(12) . . ?
C2_1 N3_1 Pd2_101 120.6(14) . . ?
C4_1 N3_1 Pd2_101 122.2(14) . . ?
N3_1 C4_1 C5_1 121.9(12) . . ?
N3_1 C4_1 H4_1 119.1 . . ?
C5_1 C4_1 H4_1 119.1 . . ?
C4_1 C5_1 C6_1 118.5(11) . . ?
C4_1 C5_1 H5_1 120.7 . . ?
C6_1 C5_1 H5_1 120.7 . . ?
C5_1 C6_1 C1_1 122.1(12) . . ?
C5_1 C6_1 H6_1 119.0 . . ?
C1_1 C6_1 H6_1 119.0 . . ?
O15_1 B7_1 O21_1 112.3(19) . . ?
O15_1 B7_1 O8_1 112.6(19) . . ?
O21_1 B7_1 O8_1 110.2(19) . . ?
O15_1 B7_1 C1_1 107.7(16) . . ?
O21_1 B7_1 C1_1 110.3(15) . . ?
O8_1 B7_1 C1_1 103.3(15) . . ?
N9_1 O8_1 B7_1 109.9(16) . . ?
C10_1 N9_1 O8_1 119.0(18) . . ?
C10_1 N9_1 Fe1_102 116.9(14) . . ?
O8_1 N9_1 Fe1_102 124.0(14) . . ?
N9_1 C10_1 C11_1 112.7(15) . . ?
N9_1 C10_1 C10A_1 125.9(16) . . ?
C11_1 C10_1 C10A_1 121.4(16) . . ?
N12_1 C11_1 C10_1 112.8(15) . . ?
N12_1 C11_1 C11A_1 125.1(16) . . ?
C10_1 C11_1 C11A_1 122.2(16) . . ?
C11_1 N12_1 O13_1 119.4(18) . . ?
C11_1 N12_1 Fe1_102 117.7(14) . . ?
O13_1 N12_1 Fe1_102 122.7(14) . . ?
N12_1 O13_1 B14_1 111.3(16) . . ?
O26_1 B14_1 O20_1 111.9(19) . . ?
O26_1 B14_1 O13_1 113(2) . . ?
O20_1 B14_1 O13_1 107.7(19) . . ?
O26_1 B14_1 C27_1 107.4(15) . . ?
O20_1 B14_1 C27_1 110.3(16) . . ?
O13_1 B14_1 C27_1 106.2(15) . . ?
N16_1 O15_1 B7_1 111.2(17) . . ?
C17_1 N16_1 O15_1 119.4(18) . . ?
C17_1 N16_1 Fe1_102 116.5(14) . . ?
O15_1 N16_1 Fe1_102 123.3(14) . . ?
N16_1 C17_1 C18_1 113.0(15) . . ?
N16_1 C17_1 C17A_1 123.6(16) . . ?
C18_1 C17_1 C17A_1 123.5(16) . . ?
N19_1 C18_1 C17_1 111.7(15) . . ?
N19_1 C18_1 C18A_1 123.7(16) . . ?
C17_1 C18_1 C18A_1 124.5(17) . . ?
C18_1 N19_1 O20_1 120.0(18) . . ?
C18_1 N19_1 Fe1_102 118.6(15) . . ?
O20_1 N19_1 Fe1_102 121.0(14) . . ?
N19_1 O20_1 B14_1 114.1(17) . . ?
N22_1 O21_1 B7_1 110.0(16) . . ?
C23_1 N22_1 O21_1 117.8(17) . . ?
C23_1 N22_1 Fe1_102 117.9(14) . . ?
O21_1 N22_1 Fe1_102 124.3(14) . . ?
N22_1 C23_1 C24_1 112.0(15) . . ?
N22_1 C23_1 C23A_1 123.2(16) . . ?
C24_1 C23_1 C23A_1 124.8(16) . . ?
N25_1 C24_1 C23_1 114.3(15) . . ?
N25_1 C24_1 C24A_1 123.7(16) . . ?
C23_1 C24_1 C24A_1 122.0(16) . . ?
C24_1 N25_1 O26_1 121.3(18) . . ?
C24_1 N25_1 Fe1_102 115.7(14) . . ?
O26_1 N25_1 Fe1_102 122.0(14) . . ?
N25_1 O26_1 B14_1 112.0(17) . . ?
C28_1 C27_1 C32_1 112.2(12) . . ?
C28_1 C27_1 B14_1 123.7(14) . . ?
C32_1 C27_1 B14_1 124.0(13) . . ?
N29_1 C28_1 C27_1 127.4(12) . . ?
N29_1 C28_1 H28_1 116.3 . . ?
C27_1 C28_1 H28_1 116.3 . . ?
C28_1 N29_1 C30_1 117.8(12) . . ?
C28_1 N29_1 Pd1_101 118.3(15) . . ?
C30_1 N29_1 Pd1_101 123.5(15) . . ?
N29_1 C30_1 C31_1 121.7(12) . . ?
N29_1 C30_1 H30_1 119.2 . . ?
C31_1 C30_1 H30_1 119.2 . . ?
C30_1 C31_1 C32_1 118.0(11) . . ?
C30_1 C31_1 H31_1 121.0 . . ?
C32_1 C31_1 H31_1 121.0 . . ?
C31_1 C32_1 C27_1 122.9(12) . . ?
C31_1 C32_1 H32_1 118.6 . . ?
C27_1 C32_1 H32_1 118.6 . . ?
C10_1 C10A_1 H10A_1 109.5 . . ?
C10_1 C10A_1 H10B_1 109.5 . . ?
H10A_1 C10A_1 H10B_1 109.5 . . ?
C10_1 C10A_1 H10C_1 109.5 . . ?
H10A_1 C10A_1 H10C_1 109.5 . . ?
H10B_1 C10A_1 H10C_1 109.5 . . ?
C11_1 C11A_1 H11A_1 109.5 . . ?
C11_1 C11A_1 H11B_1 109.5 . . ?
H11A_1 C11A_1 H11B_1 109.5 . . ?
C11_1 C11A_1 H11C_1 109.5 . . ?
H11A_1 C11A_1 H11C_1 109.5 . . ?
H11B_1 C11A_1 H11C_1 109.5 . . ?
C17_1 C17A_1 H17A_1 109.5 . . ?
C17_1 C17A_1 H17B_1 109.5 . . ?
H17A_1 C17A_1 H17B_1 109.5 . . ?
C17_1 C17A_1 H17C_1 109.5 . . ?
H17A_1 C17A_1 H17C_1 109.5 . . ?
H17B_1 C17A_1 H17C_1 109.5 . . ?
C18_1 C18A_1 H18A_1 109.5 . . ?
C18_1 C18A_1 H18B_1 109.5 . . ?
H18A_1 C18A_1 H18B_1 109.5 . . ?
C18_1 C18A_1 H18C_1 109.5 . . ?
H18A_1 C18A_1 H18C_1 109.5 . . ?
H18B_1 C18A_1 H18C_1 109.5 . . ?
C23_1 C23A_1 H23A_1 109.5 . . ?
C23_1 C23A_1 H23B_1 109.5 . . ?
H23A_1 C23A_1 H23B_1 109.5 . . ?
C23_1 C23A_1 H23C_1 109.5 . . ?
H23A_1 C23A_1 H23C_1 109.5 . . ?
H23B_1 C23A_1 H23C_1 109.5 . . ?
C24_1 C24A_1 H24A_1 109.5 . . ?
C24_1 C24A_1 H24B_1 109.5 . . ?
H24A_1 C24A_1 H24B_1 109.5 . . ?
C24_1 C24A_1 H24C_1 109.5 . . ?
H24A_1 C24A_1 H24C_1 109.5 . . ?
H24B_1 C24A_1 H24C_1 109.5 . . ?
C2_2 C1_2 C6_2 113.1(11) . . ?
C2_2 C1_2 B7_2 124.4(14) . . ?
C6_2 C1_2 B7_2 122.4(13) . . ?
N3_2 C2_2 C1_2 126.7(12) . . ?
N3_2 C2_2 H2_2 116.7 . . ?
C1_2 C2_2 H2_2 116.7 . . ?
C4_2 N3_2 C2_2 117.6(12) . . ?
C4_2 N3_2 Pd2_101 117.7(15) . . ?
C2_2 N3_2 Pd2_101 124.7(15) . . ?
N3_2 C4_2 C5_2 122.4(12) . . ?
N3_2 C4_2 H4_2 118.8 . . ?
C5_2 C4_2 H4_2 118.8 . . ?
C4_2 C5_2 C6_2 117.8(11) . . ?
C4_2 C5_2 H5_2 121.1 . . ?
C6_2 C5_2 H5_2 121.1 . . ?
C5_2 C6_2 C1_2 122.5(12) . . ?
C5_2 C6_2 H6_2 118.7 . . ?
C1_2 C6_2 H6_2 118.7 . . ?
O21_2 B7_2 O15_2 113.3(18) . . ?
O21_2 B7_2 O8_2 111.8(18) . . ?
O15_2 B7_2 O8_2 108.4(19) . . ?
O21_2 B7_2 C1_2 111.4(15) . . ?
O15_2 B7_2 C1_2 105.8(15) . . ?
O8_2 B7_2 C1_2 105.8(14) . . ?
N9_2 O8_2 B7_2 111.9(16) . . ?
C10_2 N9_2 O8_2 118.7(17) . . ?
C10_2 N9_2 Fe2_102 117.1(14) . . ?
O8_2 N9_2 Fe2_102 123.6(14) . . ?
N9_2 C10_2 C11_2 113.2(14) . . ?
N9_2 C10_2 C10A_2 124.1(16) . . ?
C11_2 C10_2 C10A_2 122.7(15) . . ?
N12_2 C11_2 C10_2 113.0(14) . . ?
N12_2 C11_2 C11A_2 125.3(16) . . ?
C10_2 C11_2 C11A_2 121.6(15) . . ?
C11_2 N12_2 O13_2 121.3(17) . . ?
C11_2 N12_2 Fe2_102 116.9(13) . . ?
O13_2 N12_2 Fe2_102 121.7(13) . . ?
N12_2 O13_2 B14_2 113.4(16) . . ?
O20_2 B14_2 O13_2 112.2(18) . . ?
O20_2 B14_2 O26_2 110.2(18) . . ?
O13_2 B14_2 O26_2 109.3(18) . . ?
O20_2 B14_2 C27_2 109.3(15) . . ?
O13_2 B14_2 C27_2 108.1(14) . . ?
O26_2 B14_2 C27_2 107.6(15) . . ?
N16_2 O15_2 B7_2 112.1(15) . . ?
C17_2 N16_2 O15_2 120.6(17) . . ?
C17_2 N16_2 Fe2_102 116.3(14) . . ?
O15_2 N16_2 Fe2_102 122.8(14) . . ?
N16_2 C17_2 C18_2 114.3(15) . . ?
N16_2 C17_2 C17A_2 123.5(16) . . ?
C18_2 C17_2 C17A_2 122.1(16) . . ?
N19_2 C18_2 C17_2 110.7(15) . . ?
N19_2 C18_2 C18A_2 124.5(16) . . ?
C17_2 C18_2 C18A_2 124.8(16) . . ?
C18_2 N19_2 O20_2 117.9(17) . . ?
C18_2 N19_2 Fe2_102 118.3(14) . . ?
O20_2 N19_2 Fe2_102 122.5(14) . . ?
N19_2 O20_2 B14_2 113.6(16) . . ?
N22_2 O21_2 B7_2 112.1(16) . . ?
C23_2 N22_2 O21_2 119.6(17) . . ?
C23_2 N22_2 Fe2_102 117.0(14) . . ?
O21_2 N22_2 Fe2_102 122.7(14) . . ?
N22_2 C23_2 C24_2 111.5(15) . . ?
N22_2 C23_2 C23A_2 124.6(16) . . ?
C24_2 C23_2 C23A_2 123.8(16) . . ?
N25_2 C24_2 C23_2 114.3(15) . . ?
N25_2 C24_2 C24A_2 123.9(16) . . ?
C23_2 C24_2 C24A_2 121.8(15) . . ?
C24_2 N25_2 O26_2 119.2(17) . . ?
C24_2 N25_2 Fe2_102 116.9(14) . . ?
O26_2 N25_2 Fe2_102 123.6(14) . . ?
N25_2 O26_2 B14_2 113.2(16) . . ?
C28_2 C27_2 C32_2 112.9(11) . . ?
C28_2 C27_2 B14_2 123.0(13) . . ?
C32_2 C27_2 B14_2 124.1(12) . . ?
N29_2 C28_2 C27_2 127.3(12) . . ?
N29_2 C28_2 H28_2 116.4 . . ?
C27_2 C28_2 H28_2 116.4 . . ?
C28_2 N29_2 C30_2 116.9(11) . . ?
C28_2 N29_2 Pd3_101 119.5(14) . . ?
C30_2 N29_2 Pd3_101 123.7(14) . . ?
N29_2 C30_2 C31_2 122.7(12) . . ?
N29_2 C30_2 H30_2 118.7 . . ?
C31_2 C30_2 H30_2 118.7 . . ?
C32_2 C31_2 C30_2 117.6(11) . . ?
C32_2 C31_2 H31_2 121.2 . . ?
C30_2 C31_2 H31_2 121.2 . . ?
C31_2 C32_2 C27_2 122.7(12) . . ?
C31_2 C32_2 H32_2 118.7 . . ?
C27_2 C32_2 H32_2 118.7 . . ?
C10_2 C10A_2 H10A_2 109.5 . . ?
C10_2 C10A_2 H10B_2 109.5 . . ?
H10A_2 C10A_2 H10B_2 109.5 . . ?
C10_2 C10A_2 H10C_2 109.5 . . ?
H10A_2 C10A_2 H10C_2 109.5 . . ?
H10B_2 C10A_2 H10C_2 109.5 . . ?
C11_2 C11A_2 H11A_2 109.5 . . ?
C11_2 C11A_2 H11B_2 109.5 . . ?
H11A_2 C11A_2 H11B_2 109.5 . . ?
C11_2 C11A_2 H11C_2 109.5 . . ?
H11A_2 C11A_2 H11C_2 109.5 . . ?
H11B_2 C11A_2 H11C_2 109.5 . . ?
C17_2 C17A_2 H17A_2 109.5 . . ?
C17_2 C17A_2 H17B_2 109.5 . . ?
H17A_2 C17A_2 H17B_2 109.5 . . ?
C17_2 C17A_2 H17C_2 109.5 . . ?
H17A_2 C17A_2 H17C_2 109.5 . . ?
H17B_2 C17A_2 H17C_2 109.5 . . ?
C18_2 C18A_2 H18A_2 109.5 . . ?
C18_2 C18A_2 H18B_2 109.5 . . ?
H18A_2 C18A_2 H18B_2 109.5 . . ?
C18_2 C18A_2 H18C_2 109.5 . . ?
H18A_2 C18A_2 H18C_2 109.5 . . ?
H18B_2 C18A_2 H18C_2 109.5 . . ?
C23_2 C23A_2 H23A_2 109.5 . . ?
C23_2 C23A_2 H23B_2 109.5 . . ?
H23A_2 C23A_2 H23B_2 109.5 . . ?
C23_2 C23A_2 H23C_2 109.5 . . ?
H23A_2 C23A_2 H23C_2 109.5 . . ?
H23B_2 C23A_2 H23C_2 109.5 . . ?
C24_2 C24A_2 H24A_2 109.5 . . ?
C24_2 C24A_2 H24B_2 109.5 . . ?
H24A_2 C24A_2 H24B_2 109.5 . . ?
C24_2 C24A_2 H24C_2 109.5 . . ?
H24A_2 C24A_2 H24C_2 109.5 . . ?
H24B_2 C24A_2 H24C_2 109.5 . . ?
C2_3 C1_3 C6_3 112.8(11) . . ?
C2_3 C1_3 B7_3 124.2(14) . . ?
C6_3 C1_3 B7_3 123.0(12) . . ?
N3_3 C2_3 C1_3 127.8(12) . . ?
N3_3 C2_3 H2_3 116.1 . . ?
C1_3 C2_3 H2_3 116.1 . . ?
C2_3 N3_3 C4_3 116.8(11) . . ?
C2_3 N3_3 Pd3_101 119.2(14) . . ?
C4_3 N3_3 Pd3_101 123.9(14) . . ?
N3_3 C4_3 C5_3 122.3(12) . . ?
N3_3 C4_3 H4_3 118.9 . . ?
C5_3 C4_3 H4_3 118.9 . . ?
C6_3 C5_3 C4_3 118.1(11) . . ?
C6_3 C5_3 H5_3 121.0 . . ?
C4_3 C5_3 H5_3 121.0 . . ?
C5_3 C6_3 C1_3 122.3(12) . . ?
C5_3 C6_3 H6_3 118.9 . . ?
C1_3 C6_3 H6_3 118.9 . . ?
O21_3 B7_3 O8_3 112.1(17) . . ?
O21_3 B7_3 O15_3 111.4(18) . . ?
O8_3 B7_3 O15_3 109.1(18) . . ?
O21_3 B7_3 C1_3 111.7(15) . . ?
O8_3 B7_3 C1_3 106.4(14) . . ?
O15_3 B7_3 C1_3 105.8(15) . . ?
N9_3 O8_3 B7_3 113.1(15) . . ?
C10_3 N9_3 O8_3 119.8(16) . . ?
C10_3 N9_3 Fe3_102 116.4(13) . . ?
O8_3 N9_3 Fe3_102 122.9(13) . . ?
N9_3 C10_3 C11_3 114.4(14) . . ?
N9_3 C10_3 C10A_3 121.6(15) . . ?
C11_3 C10_3 C10A_3 124.0(15) . . ?
N12_3 C11_3 C10_3 112.3(14) . . ?
N12_3 C11_3 C11A_3 124.5(16) . . ?
C10_3 C11_3 C11A_3 123.2(16) . . ?
C11_3 N12_3 O13_3 122.0(17) . . ?
C11_3 N12_3 Fe3_102 116.4(14) . . ?
O13_3 N12_3 Fe3_102 121.3(14) . . ?
N12_3 O13_3 B14_3 113.6(16) . . ?
O26_3 B14_3 O13_3 109.0(18) . . ?
O26_3 B14_3 O20_3 114.7(18) . . ?
O13_3 B14_3 O20_3 110.4(18) . . ?
O26_3 B14_3 C27_3 106.6(15) . . ?
O13_3 B14_3 C27_3 107.5(14) . . ?
O20_3 B14_3 C27_3 108.3(15) . . ?
N16_3 O15_3 B7_3 112.2(16) . . ?
C17_3 N16_3 O15_3 118.5(17) . . ?
C17_3 N16_3 Fe3_102 116.0(14) . . ?
O15_3 N16_3 Fe3_102 123.2(14) . . ?
N16_3 C17_3 C18_3 114.3(15) . . ?
N16_3 C17_3 C17A_3 124.0(16) . . ?
C18_3 C17_3 C17A_3 121.7(16) . . ?
N19_3 C18_3 C17_3 110.4(15) . . ?
N19_3 C18_3 C18A_3 123.9(16) . . ?
C17_3 C18_3 C18A_3 125.6(16) . . ?
C18_3 N19_3 O20_3 118.3(17) . . ?
C18_3 N19_3 Fe3_102 117.8(14) . . ?
O20_3 N19_3 Fe3_102 123.9(14) . . ?
N19_3 O20_3 B14_3 110.5(16) . . ?
N22_3 O21_3 B7_3 112.0(16) . . ?
C23_3 N22_3 O21_3 119.3(17) . . ?
C23_3 N22_3 Fe3_102 118.4(14) . . ?
O21_3 N22_3 Fe3_102 122.2(14) . . ?
N22_3 C23_3 C24_3 112.0(15) . . ?
N22_3 C23_3 C23A_3 123.4(16) . . ?
C24_3 C23_3 C23A_3 124.6(16) . . ?
N25_3 C24_3 C23_3 113.4(15) . . ?
N25_3 C24_3 C24A_3 123.6(16) . . ?
C23_3 C24_3 C24A_3 122.9(16) . . ?
C24_3 N25_3 O26_3 121.1(17) . . ?
C24_3 N25_3 Fe3_102 117.4(14) . . ?
O26_3 N25_3 Fe3_102 121.3(13) . . ?
N25_3 O26_3 B14_3 111.2(15) . . ?
C28_3 C27_3 C32_3 112.2(11) . . ?
C28_3 C27_3 B14_3 124.1(14) . . ?
C32_3 C27_3 B14_3 123.7(13) . . ?
N29_3 C28_3 C27_3 127.9(12) . . ?
N29_3 C28_3 H28_3 116.1 . . ?
C27_3 C28_3 H28_3 116.1 . . ?
C28_3 N29_3 C30_3 117.4(11) . . ?
C28_3 N29_3 Pd4_101 118.4(14) . . ?
C30_3 N29_3 Pd4_101 124.2(14) . . ?
N29_3 C30_3 C31_3 121.3(12) . . ?
N29_3 C30_3 H30_3 119.3 . . ?
C31_3 C30_3 H30_3 119.3 . . ?
C30_3 C31_3 C32_3 118.6(11) . . ?
C30_3 C31_3 H31_3 120.7 . . ?
C32_3 C31_3 H31_3 120.7 . . ?
C31_3 C32_3 C27_3 122.6(12) . . ?
C31_3 C32_3 H32_3 118.7 . . ?
C27_3 C32_3 H32_3 118.7 . . ?
C10_3 C10A_3 H10A_3 109.5 . . ?
C10_3 C10A_3 H10B_3 109.5 . . ?
H10A_3 C10A_3 H10B_3 109.5 . . ?
C10_3 C10A_3 H10C_3 109.5 . . ?
H10A_3 C10A_3 H10C_3 109.5 . . ?
H10B_3 C10A_3 H10C_3 109.5 . . ?
C11_3 C11A_3 H11A_3 109.5 . . ?
C11_3 C11A_3 H11B_3 109.5 . . ?
H11A_3 C11A_3 H11B_3 109.5 . . ?
C11_3 C11A_3 H11C_3 109.5 . . ?
H11A_3 C11A_3 H11C_3 109.5 . . ?
H11B_3 C11A_3 H11C_3 109.5 . . ?
C17_3 C17A_3 H17A_3 109.5 . . ?
C17_3 C17A_3 H17B_3 109.5 . . ?
H17A_3 C17A_3 H17B_3 109.5 . . ?
C17_3 C17A_3 H17C_3 109.5 . . ?
H17A_3 C17A_3 H17C_3 109.5 . . ?
H17B_3 C17A_3 H17C_3 109.5 . . ?
C18_3 C18A_3 H18A_3 109.5 . . ?
C18_3 C18A_3 H18B_3 109.5 . . ?
H18A_3 C18A_3 H18B_3 109.5 . . ?
C18_3 C18A_3 H18C_3 109.5 . . ?
H18A_3 C18A_3 H18C_3 109.5 . . ?
H18B_3 C18A_3 H18C_3 109.5 . . ?
C23_3 C23A_3 H23A_3 109.5 . . ?
C23_3 C23A_3 H23B_3 109.5 . . ?
H23A_3 C23A_3 H23B_3 109.5 . . ?
C23_3 C23A_3 H23C_3 109.5 . . ?
H23A_3 C23A_3 H23C_3 109.5 . . ?
H23B_3 C23A_3 H23C_3 109.5 . . ?
C24_3 C24A_3 H24A_3 109.5 . . ?
C24_3 C24A_3 H24B_3 109.5 . . ?
H24A_3 C24A_3 H24B_3 109.5 . . ?
C24_3 C24A_3 H24C_3 109.5 . . ?
H24A_3 C24A_3 H24C_3 109.5 . . ?
H24B_3 C24A_3 H24C_3 109.5 . . ?
C2_4 C1_4 C6_4 112.6(11) . . ?
C2_4 C1_4 B7_4 124.9(14) . . ?
C6_4 C1_4 B7_4 122.4(12) . . ?
N3_4 C2_4 C1_4 127.3(12) . . ?
N3_4 C2_4 H2_4 116.3 . . ?
C1_4 C2_4 H2_4 116.3 . . ?
C2_4 N3_4 C4_4 117.3(11) . . ?
C2_4 N3_4 Pd4_101 117.1(13) . . ?
C4_4 N3_4 Pd4_101 125.5(14) . . ?
N3_4 C4_4 C5_4 121.9(12) . . ?
N3_4 C4_4 H4_4 119.0 . . ?
C5_4 C4_4 H4_4 119.0 . . ?
C4_4 C5_4 C6_4 118.2(11) . . ?
C4_4 C5_4 H5_4 120.9 . . ?
C6_4 C5_4 H5_4 120.9 . . ?
C5_4 C6_4 C1_4 122.6(12) . . ?
C5_4 C6_4 H6_4 118.7 . . ?
C1_4 C6_4 H6_4 118.7 . . ?
O8_4 B7_4 O15_4 109.9(18) . . ?
O8_4 B7_4 O21_4 112.3(19) . . ?
O15_4 B7_4 O21_4 111.6(18) . . ?
O8_4 B7_4 C1_4 106.2(15) . . ?
O15_4 B7_4 C1_4 108.1(15) . . ?
O21_4 B7_4 C1_4 108.6(14) . . ?
N9_4 O8_4 B7_4 113.5(16) . . ?
C10_4 N9_4 O8_4 121.1(18) . . ?
C10_4 N9_4 Fe4_102 115.6(14) . . ?
O8_4 N9_4 Fe4_102 121.6(14) . . ?
N9_4 C10_4 C11_4 113.8(15) . . ?
N9_4 C10_4 C10A_4 123.9(16) . . ?
C11_4 C10_4 C10A_4 122.3(16) . . ?
N12_4 C11_4 C10_4 112.9(15) . . ?
N12_4 C11_4 C11A_4 124.7(16) . . ?
C10_4 C11_4 C11A_4 122.3(16) . . ?
C11_4 N12_4 O13_4 120.7(18) . . ?
C11_4 N12_4 Fe4_102 116.6(14) . . ?
O13_4 N12_4 Fe4_102 122.6(14) . . ?
N12_4 O13_4 B14_4 112.6(16) . . ?
O26_4 B14_4 O20_4 112.1(19) . . ?
O26_4 B14_4 O13_4 108.5(19) . . ?
O20_4 B14_4 O13_4 111.1(19) . . ?
O26_4 B14_4 C27_4 107.5(14) . . ?
O20_4 B14_4 C27_4 109.0(15) . . ?
O13_4 B14_4 C27_4 108.5(16) . . ?
N16_4 O15_4 B7_4 114.0(16) . . ?
C17_4 N16_4 O15_4 121.1(17) . . ?
C17_4 N16_4 Fe4_102 117.0(14) . . ?
O15_4 N16_4 Fe4_102 120.8(13) . . ?
N16_4 C17_4 C18_4 112.7(15) . . ?
N16_4 C17_4 C17A_4 124.5(16) . . ?
C18_4 C17_4 C17A_4 122.8(16) . . ?
C18_4 N19_4 O20_4 118.2(17) . . ?
C18_4 N19_4 Fe4_102 119.0(14) . . ?
O20_4 N19_4 Fe4_102 122.6(14) . . ?
N19_4 C18_4 C17_4 112.1(15) . . ?
N19_4 C18_4 C18A_4 124.3(16) . . ?
C17_4 C18_4 C18A_4 123.6(16) . . ?
N19_4 O20_4 B14_4 112.0(16) . . ?
N22_4 O21_4 B7_4 109.5(15) . . ?
C23_4 N22_4 O21_4 117.4(17) . . ?
C23_4 N22_4 Fe4_102 117.7(14) . . ?
O21_4 N22_4 Fe4_102 124.4(14) . . ?
N22_4 C23_4 C24_4 112.1(15) . . ?
N22_4 C23_4 C23A_4 123.3(16) . . ?
C24_4 C23_4 C23A_4 124.6(16) . . ?
N25_4 C24_4 C23_4 113.0(15) . . ?
N25_4 C24_4 C24A_4 124.1(16) . . ?
C23_4 C24_4 C24A_4 123.0(16) . . ?
C24_4 N25_4 O26_4 122.1(18) . . ?
C24_4 N25_4 Fe4_102 117.2(14) . . ?
O26_4 N25_4 Fe4_102 120.6(14) . . ?
N25_4 O26_4 B14_4 114.4(17) . . ?
C28_4 C27_4 C32_4 112.7(11) . . ?
C28_4 C27_4 B14_4 123.6(14) . . ?
C32_4 C27_4 B14_4 123.6(13) . . ?
N29_4 C28_4 C27_4 126.6(12) . . ?
N29_4 C28_4 H28_4 116.7 . . ?
C27_4 C28_4 H28_4 116.7 . . ?
C30_4 N29_4 C28_4 117.9(12) . . ?
C30_4 N29_4 Pd1_101 123.8(15) . . ?
C28_4 N29_4 Pd1_101 118.2(15) . . ?
N29_4 C30_4 C31_4 122.3(12) . . ?
N29_4 C30_4 H30_4 118.9 . . ?
C31_4 C30_4 H30_4 118.9 . . ?
C30_4 C31_4 C32_4 117.3(11) . . ?
C30_4 C31_4 H31_4 121.3 . . ?
C32_4 C31_4 H31_4 121.3 . . ?
C31_4 C32_4 C27_4 123.2(12) . . ?
C31_4 C32_4 H32_4 118.4 . . ?
C27_4 C32_4 H32_4 118.4 . . ?
C10_4 C10A_4 H10A_4 109.5 . . ?
C10_4 C10A_4 H10B_4 109.5 . . ?
H10A_4 C10A_4 H10B_4 109.5 . . ?
C10_4 C10A_4 H10C_4 109.5 . . ?
H10A_4 C10A_4 H10C_4 109.5 . . ?
H10B_4 C10A_4 H10C_4 109.5 . . ?
C11_4 C11A_4 H11A_4 109.5 . . ?
C11_4 C11A_4 H11B_4 109.5 . . ?
H11A_4 C11A_4 H11B_4 109.5 . . ?
C11_4 C11A_4 H11C_4 109.5 . . ?
H11A_4 C11A_4 H11C_4 109.5 . . ?
H11B_4 C11A_4 H11C_4 109.5 . . ?
C17_4 C17A_4 H17A_4 109.5 . . ?
C17_4 C17A_4 H17B_4 109.5 . . ?
H17A_4 C17A_4 H17B_4 109.5 . . ?
C17_4 C17A_4 H17C_4 109.5 . . ?
H17A_4 C17A_4 H17C_4 109.5 . . ?
H17B_4 C17A_4 H17C_4 109.5 . . ?
C18_4 C18A_4 H18A_4 109.5 . . ?
C18_4 C18A_4 H18B_4 109.5 . . ?
H18A_4 C18A_4 H18B_4 109.5 . . ?
C18_4 C18A_4 H18C_4 109.5 . . ?
H18A_4 C18A_4 H18C_4 109.5 . . ?
H18B_4 C18A_4 H18C_4 109.5 . . ?
C23_4 C23A_4 H23A_4 109.5 . . ?
C23_4 C23A_4 H23B_4 109.5 . . ?
H23A_4 C23A_4 H23B_4 109.5 . . ?
C23_4 C23A_4 H23C_4 109.5 . . ?
H23A_4 C23A_4 H23C_4 109.5 . . ?
H23B_4 C23A_4 H23C_4 109.5 . . ?
C24_4 C24A_4 H24A_4 109.5 . . ?
C24_4 C24A_4 H24B_4 109.5 . . ?
H24A_4 C24A_4 H24B_4 109.5 . . ?
C24_4 C24A_4 H24C_4 109.5 . . ?
H24A_4 C24A_4 H24C_4 109.5 . . ?
H24B_4 C24A_4 H24C_4 109.5 . . ?
C2_5 C1_5 C6_5 112.6(12) . . ?
C2_5 C1_5 B7_5 124.5(14) . . ?
C6_5 C1_5 B7_5 122.9(13) . . ?
N3_5 C2_5 C1_5 126.9(12) . . ?
N3_5 C2_5 H2_5 116.5 . . ?
C1_5 C2_5 H2_5 116.5 . . ?
C2_5 N3_5 C4_5 117.9(12) . . ?
C2_5 N3_5 Pd1_101 121.5(16) . . ?
C4_5 N3_5 Pd1_101 120.6(16) . . ?
N3_5 C4_5 C5_5 121.7(13) . . ?
N3_5 C4_5 H4_5 119.1 . . ?
C5_5 C4_5 H4_5 119.1 . . ?
C4_5 C5_5 C6_5 118.0(11) . . ?
C4_5 C5_5 H5_5 121.0 . . ?
C6_5 C5_5 H5_5 121.0 . . ?
C5_5 C6_5 C1_5 122.8(12) . . ?
C5_5 C6_5 H6_5 118.6 . . ?
C1_5 C6_5 H6_5 118.6 . . ?
O8_5 B7_5 O15_5 112(2) . . ?
O8_5 B7_5 O21_5 112(2) . . ?
O15_5 B7_5 O21_5 109(2) . . ?
O8_5 B7_5 C1_5 107.8(16) . . ?
O15_5 B7_5 C1_5 107.9(16) . . ?
O21_5 B7_5 C1_5 107.9(15) . . ?
N9_5 O8_5 B7_5 114.4(18) . . ?
C10_5 N9_5 O8_5 120.5(19) . . ?
C10_5 N9_5 Fe5_102 117.8(15) . . ?
O8_5 N9_5 Fe5_102 121.7(15) . . ?
N9_5 C10_5 C11_5 112.5(16) . . ?
N9_5 C10_5 C10A_5 123.2(17) . . ?
C11_5 C10_5 C10A_5 124.2(17) . . ?
N12_5 C11_5 C10_5 114.3(16) . . ?
N12_5 C11_5 C11A_5 124.3(17) . . ?
C10_5 C11_5 C11A_5 121.5(17) . . ?
C11_5 N12_5 O13_5 121.9(19) . . ?
C11_5 N12_5 Fe5_102 115.8(15) . . ?
O13_5 N12_5 Fe5_102 121.0(15) . . ?
N12_5 O13_5 B14_5 115.0(18) . . ?
O26_5 B14_5 O13_5 111(2) . . ?
O26_5 B14_5 O20_5 113(2) . . ?
O13_5 B14_5 O20_5 107(2) . . ?
O26_5 B14_5 C27_5 104.3(16) . . ?
O13_5 B14_5 C27_5 110.3(16) . . ?
O20_5 B14_5 C27_5 110.7(16) . . ?
N16_5 O15_5 B7_5 112.2(17) . . ?
C17_5 N16_5 O15_5 119.9(18) . . ?
C17_5 N16_5 Fe5_102 116.7(15) . . ?
O15_5 N16_5 Fe5_102 123.2(15) . . ?
N16_5 C17_5 C18_5 113.8(16) . . ?
N16_5 C17_5 C17A_5 122.8(16) . . ?
C18_5 C17_5 C17A_5 123.4(17) . . ?
N19_5 C18_5 C17_5 112.0(16) . . ?
N19_5 C18_5 C18A_5 124.0(17) . . ?
C17_5 C18_5 C18A_5 124.0(17) . . ?
C18_5 N19_5 O20_5 117.8(18) . . ?
C18_5 N19_5 Fe5_102 118.1(15) . . ?
O20_5 N19_5 Fe5_102 123.7(15) . . ?
N19_5 O20_5 B14_5 111.3(17) . . ?
N22_5 O21_5 B7_5 112.3(17) . . ?
C23_5 N22_5 O21_5 118.3(18) . . ?
C23_5 N22_5 Fe5_102 115.3(15) . . ?
O21_5 N22_5 Fe5_102 124.7(15) . . ?
N22_5 C23_5 C24_5 112.7(15) . . ?
N22_5 C23_5 C23A_5 123.6(16) . . ?
C24_5 C23_5 C23A_5 123.6(17) . . ?
N25_5 C24_5 C23_5 114.3(16) . . ?
N25_5 C24_5 C24A_5 125.2(17) . . ?
C23_5 C24_5 C24A_5 120.5(17) . . ?
C24_5 N25_5 O26_5 121.5(19) . . ?
C24_5 N25_5 Fe5_102 114.8(15) . . ?
O26_5 N25_5 Fe5_102 123.0(15) . . ?
N25_5 O26_5 B14_5 113.6(18) . . ?
C28_5 C27_5 C32_5 112.4(12) . . ?
C28_5 C27_5 B14_5 125.0(14) . . ?
C32_5 C27_5 B14_5 122.6(13) . . ?
N29_5 C28_5 C27_5 127.2(12) . . ?
N29_5 C28_5 H28_5 116.4 . . ?
C27_5 C28_5 H28_5 116.4 . . ?
C30_5 N29_5 C28_5 117.5(12) . . ?
C30_5 N29_5 Pd5_101 119.9(16) . . ?
C28_5 N29_5 Pd5_101 122.0(16) . . ?
N29_5 C30_5 C31_5 122.1(13) . . ?
N29_5 C30_5 H30_5 118.9 . . ?
C31_5 C30_5 H30_5 118.9 . . ?
C32_5 C31_5 C30_5 117.7(11) . . ?
C32_5 C31_5 H31_5 121.2 . . ?
C30_5 C31_5 H31_5 121.2 . . ?
C31_5 C32_5 C27_5 123.1(12) . . ?
C31_5 C32_5 H32_5 118.4 . . ?
C27_5 C32_5 H32_5 118.4 . . ?
C10_5 C10A_5 H10A_5 109.5 . . ?
C10_5 C10A_5 H10B_5 109.5 . . ?
H10A_5 C10A_5 H10B_5 109.5 . . ?
C10_5 C10A_5 H10C_5 109.5 . . ?
H10A_5 C10A_5 H10C_5 109.5 . . ?
H10B_5 C10A_5 H10C_5 109.5 . . ?
C11_5 C11A_5 H11A_5 109.5 . . ?
C11_5 C11A_5 H11B_5 109.5 . . ?
H11A_5 C11A_5 H11B_5 109.5 . . ?
C11_5 C11A_5 H11C_5 109.5 . . ?
H11A_5 C11A_5 H11C_5 109.5 . . ?
H11B_5 C11A_5 H11C_5 109.5 . . ?
C17_5 C17A_5 H17A_5 109.5 . . ?
C17_5 C17A_5 H17B_5 109.5 . . ?
H17A_5 C17A_5 H17B_5 109.5 . . ?
C17_5 C17A_5 H17C_5 109.5 . . ?
H17A_5 C17A_5 H17C_5 109.5 . . ?
H17B_5 C17A_5 H17C_5 109.5 . . ?
C18_5 C18A_5 H18A_5 109.5 . . ?
C18_5 C18A_5 H18B_5 109.5 . . ?
H18A_5 C18A_5 H18B_5 109.5 . . ?
C18_5 C18A_5 H18C_5 109.5 . . ?
H18A_5 C18A_5 H18C_5 109.5 . . ?
H18B_5 C18A_5 H18C_5 109.5 . . ?
C23_5 C23A_5 H23A_5 109.5 . . ?
C23_5 C23A_5 H23B_5 109.5 . . ?
H23A_5 C23A_5 H23B_5 109.5 . . ?
C23_5 C23A_5 H23C_5 109.5 . . ?
H23A_5 C23A_5 H23C_5 109.5 . . ?
H23B_5 C23A_5 H23C_5 109.5 . . ?
C24_5 C24A_5 H24A_5 109.5 . . ?
C24_5 C24A_5 H24B_5 109.5 . . ?
H24A_5 C24A_5 H24B_5 109.5 . . ?
C24_5 C24A_5 H24C_5 109.5 . . ?
H24A_5 C24A_5 H24C_5 109.5 . . ?
H24B_5 C24A_5 H24C_5 109.5 . . ?
C2_6 C1_6 C6_6 112.4(12) . . ?
C2_6 C1_6 B7_6 125.2(14) . . ?
C6_6 C1_6 B7_6 122.4(13) . . ?
N3_6 C2_6 C1_6 127.6(12) . . ?
N3_6 C2_6 H2_6 116.2 . . ?
C1_6 C2_6 H2_6 116.2 . . ?
C2_6 N3_6 C4_6 117.2(12) . . ?
C2_6 N3_6 Pd3_101 126.8(15) . . ?
C4_6 N3_6 Pd3_101 115.6(15) . . ?
N3_6 C4_6 C5_6 121.9(12) . . ?
N3_6 C4_6 H4_6 119.0 . . ?
C5_6 C4_6 H4_6 119.0 . . ?
C4_6 C5_6 C6_6 118.5(11) . . ?
C4_6 C5_6 H5_6 120.8 . . ?
C6_6 C5_6 H5_6 120.8 . . ?
C5_6 C6_6 C1_6 122.4(12) . . ?
C5_6 C6_6 H6_6 118.8 . . ?
C1_6 C6_6 H6_6 118.8 . . ?
O8_6 B7_6 O21_6 111.1(19) . . ?
O8_6 B7_6 O15_6 113.1(19) . . ?
O21_6 B7_6 O15_6 112.1(19) . . ?
O8_6 B7_6 C1_6 106.8(15) . . ?
O21_6 B7_6 C1_6 109.6(16) . . ?
O15_6 B7_6 C1_6 103.9(14) . . ?
N9_6 O8_6 B7_6 109.0(17) . . ?
C10_6 N9_6 O8_6 119.0(18) . . ?
C10_6 N9_6 Fe6_102 117.0(15) . . ?
O8_6 N9_6 Fe6_102 124.0(15) . . ?
N9_6 C10_6 C11_6 113.5(15) . . ?
N9_6 C10_6 C10A_6 124.8(17) . . ?
C11_6 C10_6 C10A_6 121.6(17) . . ?
N12_6 C11_6 C10_6 112.7(15) . . ?
N12_6 C11_6 C11A_6 124.4(17) . . ?
C10_6 C11_6 C11A_6 122.9(17) . . ?
C11_6 N12_6 O13_6 119.8(18) . . ?
C11_6 N12_6 Fe6_102 118.0(15) . . ?
O13_6 N12_6 Fe6_102 122.2(15) . . ?
N12_6 O13_6 B14_6 112.6(18) . . ?
O20_6 B14_6 O26_6 114(2) . . ?
O20_6 B14_6 O13_6 110(2) . . ?
O26_6 B14_6 O13_6 107(2) . . ?
O20_6 B14_6 C27_6 108.2(16) . . ?
O26_6 B14_6 C27_6 108.9(16) . . ?
O13_6 B14_6 C27_6 109.0(16) . . ?
N16_6 O15_6 B7_6 112.8(16) . . ?
C17_6 N16_6 O15_6 119.9(17) . . ?
C17_6 N16_6 Fe6_102 117.4(14) . . ?
O15_6 N16_6 Fe6_102 122.3(14) . . ?
N16_6 C17_6 C18_6 112.6(15) . . ?
N16_6 C17_6 C17A_6 124.6(16) . . ?
C18_6 C17_6 C17A_6 122.8(16) . . ?
N19_6 C18_6 C17_6 110.8(15) . . ?
N19_6 C18_6 C18A_6 123.9(16) . . ?
C17_6 C18_6 C18A_6 125.2(16) . . ?
C18_6 N19_6 O20_6 119.0(18) . . ?
C18_6 N19_6 Fe6_102 119.5(15) . . ?
O20_6 N19_6 Fe6_102 121.5(15) . . ?
N19_6 O20_6 B14_6 114.8(18) . . ?
N22_6 O21_6 B7_6 111.5(17) . . ?
C23_6 N22_6 O21_6 121.1(18) . . ?
C23_6 N22_6 Fe6_102 115.6(15) . . ?
O21_6 N22_6 Fe6_102 123.2(15) . . ?
N22_6 C23_6 C24_6 113.5(16) . . ?
N22_6 C23_6 C23A_6 124.7(17) . . ?
C24_6 C23_6 C23A_6 121.8(17) . . ?
N25_6 C24_6 C23_6 114.4(16) . . ?
N25_6 C24_6 C24A_6 125.8(17) . . ?
C23_6 C24_6 C24A_6 119.8(17) . . ?
C24_6 N25_6 O26_6 122(2) . . ?
C24_6 N25_6 Fe6_102 115.2(15) . . ?
O26_6 N25_6 Fe6_102 122.1(15) . . ?
N25_6 O26_6 B14_6 112.8(18) . . ?
C28_6 C27_6 C32_6 113.2(12) . . ?
C28_6 C27_6 B14_6 123.9(14) . . ?
C32_6 C27_6 B14_6 122.9(13) . . ?
N29_6 C28_6 C27_6 126.7(12) . . ?
N29_6 C28_6 H28_6 116.6 . . ?
C27_6 C28_6 H28_6 116.6 . . ?
C30_6 N29_6 C28_6 117.1(12) . . ?
C30_6 N29_6 Pd5_101 117.9(15) . . ?
C28_6 N29_6 Pd5_101 124.9(15) . . ?
N29_6 C30_6 C31_6 123.0(13) . . ?
N29_6 C30_6 H30_6 118.5 . . ?
C31_6 C30_6 H30_6 118.5 . . ?
C30_6 C31_6 C32_6 117.4(11) . . ?
C30_6 C31_6 H31_6 121.3 . . ?
C32_6 C31_6 H31_6 121.3 . . ?
C31_6 C32_6 C27_6 122.6(12) . . ?
C31_6 C32_6 H32_6 118.7 . . ?
C27_6 C32_6 H32_6 118.7 . . ?
C10_6 C10A_6 H10A_6 109.5 . . ?
C10_6 C10A_6 H10B_6 109.5 . . ?
H10A_6 C10A_6 H10B_6 109.5 . . ?
C10_6 C10A_6 H10C_6 109.5 . . ?
H10A_6 C10A_6 H10C_6 109.5 . . ?
H10B_6 C10A_6 H10C_6 109.5 . . ?
C11_6 C11A_6 H11A_6 109.5 . . ?
C11_6 C11A_6 H11B_6 109.5 . . ?
H11A_6 C11A_6 H11B_6 109.5 . . ?
C11_6 C11A_6 H11C_6 109.5 . . ?
H11A_6 C11A_6 H11C_6 109.5 . . ?
H11B_6 C11A_6 H11C_6 109.5 . . ?
C17_6 C17A_6 H17A_6 109.5 . . ?
C17_6 C17A_6 H17B_6 109.5 . . ?
H17A_6 C17A_6 H17B_6 109.5 . . ?
C17_6 C17A_6 H17C_6 109.5 . . ?
H17A_6 C17A_6 H17C_6 109.5 . . ?
H17B_6 C17A_6 H17C_6 109.5 . . ?
C18_6 C18A_6 H18A_6 109.5 . . ?
C18_6 C18A_6 H18B_6 109.5 . . ?
H18A_6 C18A_6 H18B_6 109.5 . . ?
C18_6 C18A_6 H18C_6 109.5 . . ?
H18A_6 C18A_6 H18C_6 109.5 . . ?
H18B_6 C18A_6 H18C_6 109.5 . . ?
C23_6 C23A_6 H23A_6 109.5 . . ?
C23_6 C23A_6 H23B_6 109.5 . . ?
H23A_6 C23A_6 H23B_6 109.5 . . ?
C23_6 C23A_6 H23C_6 109.5 . . ?
H23A_6 C23A_6 H23C_6 109.5 . . ?
H23B_6 C23A_6 H23C_6 109.5 . . ?
C24_6 C24A_6 H24A_6 109.5 . . ?
C24_6 C24A_6 H24B_6 109.5 . . ?
H24A_6 C24A_6 H24B_6 109.5 . . ?
C24_6 C24A_6 H24C_6 109.5 . . ?
H24A_6 C24A_6 H24C_6 109.5 . . ?
H24B_6 C24A_6 H24C_6 109.5 . . ?
C2_7 C1_7 C6_7 112.9(11) . . ?
C2_7 C1_7 B7_7 124.0(14) . . ?
C6_7 C1_7 B7_7 123.1(13) . . ?
N3_7 C2_7 C1_7 126.8(12) . . ?
N3_7 C2_7 H2_7 116.6 . . ?
C1_7 C2_7 H2_7 116.6 . . ?
C2_7 N3_7 C4_7 117.6(11) . . ?
C2_7 N3_7 Pd3_101 119.6(14) . . ?
C4_7 N3_7 Pd3_101 122.7(14) . . ?
N3_7 C4_7 C5_7 122.1(12) . . ?
N3_7 C4_7 H4_7 118.9 . . ?
C5_7 C4_7 H4_7 118.9 . . ?
C4_7 C5_7 C6_7 118.0(11) . . ?
C4_7 C5_7 H5_7 121.0 . . ?
C6_7 C5_7 H5_7 121.0 . . ?
C5_7 C6_7 C1_7 122.5(12) . . ?
C5_7 C6_7 H6_7 118.7 . . ?
C1_7 C6_7 H6_7 118.7 . . ?
O15_7 B7_7 O8_7 110.8(18) . . ?
O15_7 B7_7 O21_7 111.3(18) . . ?
O8_7 B7_7 O21_7 112.8(19) . . ?
O15_7 B7_7 C1_7 110.2(15) . . ?
O8_7 B7_7 C1_7 106.2(14) . . ?
O21_7 B7_7 C1_7 105.4(15) . . ?
N9_7 O8_7 B7_7 112.4(16) . . ?
C10_7 N9_7 O8_7 120.4(18) . . ?
C10_7 N9_7 Fe7_102 117.4(14) . . ?
O8_7 N9_7 Fe7_102 122.1(14) . . ?
N9_7 C10_7 C11_7 112.7(15) . . ?
N9_7 C10_7 C10A_7 124.9(17) . . ?
C11_7 C10_7 C10A_7 122.4(16) . . ?
N12_7 C11_7 C10_7 112.3(15) . . ?
N12_7 C11_7 C11A_7 125.6(17) . . ?
C10_7 C11_7 C11A_7 122.0(17) . . ?
C11_7 N12_7 O13_7 118.0(18) . . ?
C11_7 N12_7 Fe7_102 117.7(15) . . ?
O13_7 N12_7 Fe7_102 123.9(14) . . ?
N12_7 O13_7 B14_7 112.2(16) . . ?
O20_7 B14_7 O26_7 111.3(18) . . ?
O20_7 B14_7 O13_7 109.3(18) . . ?
O26_7 B14_7 O13_7 110.7(18) . . ?
O20_7 B14_7 C27_7 114.1(15) . . ?
O26_7 B14_7 C27_7 106.5(15) . . ?
O13_7 B14_7 C27_7 104.7(15) . . ?
N16_7 O15_7 B7_7 110.6(16) . . ?
C17_7 N16_7 O15_7 120.2(17) . . ?
C17_7 N16_7 Fe7_102 117.2(14) . . ?
O15_7 N16_7 Fe7_102 122.5(13) . . ?
N16_7 C17_7 C18_7 113.6(14) . . ?
N16_7 C17_7 C17A_7 123.9(15) . . ?
C18_7 C17_7 C17A_7 122.5(15) . . ?
N19_7 C18_7 C17_7 112.5(14) . . ?
N19_7 C18_7 C18A_7 123.5(16) . . ?
C17_7 C18_7 C18A_7 124.0(15) . . ?
C18_7 N19_7 O20_7 120.9(17) . . ?
C18_7 N19_7 Fe7_102 117.3(14) . . ?
O20_7 N19_7 Fe7_102 121.8(13) . . ?
N19_7 O20_7 B14_7 112.7(15) . . ?
N22_7 O21_7 B7_7 110.4(16) . . ?
C23_7 N22_7 O21_7 119.3(17) . . ?
C23_7 N22_7 Fe7_102 117.9(14) . . ?
O21_7 N22_7 Fe7_102 122.8(14) . . ?
N22_7 C23_7 C24_7 111.9(15) . . ?
N22_7 C23_7 C23A_7 125.0(16) . . ?
C24_7 C23_7 C23A_7 123.1(16) . . ?
N25_7 C24_7 C23_7 113.4(15) . . ?
N25_7 C24_7 C24A_7 125.1(16) . . ?
C23_7 C24_7 C24A_7 121.6(16) . . ?
C24_7 N25_7 O26_7 119.8(18) . . ?
C24_7 N25_7 Fe7_102 117.3(14) . . ?
O26_7 N25_7 Fe7_102 122.9(14) . . ?
N25_7 O26_7 B14_7 112.3(16) . . ?
C28_7 C27_7 C32_7 112.3(11) . . ?
C28_7 C27_7 B14_7 123.9(14) . . ?
C32_7 C27_7 B14_7 123.8(13) . . ?
N29_7 C28_7 C27_7 127.8(12) . . ?
N29_7 C28_7 H28_7 116.1 . . ?
C27_7 C28_7 H28_7 116.1 . . ?
C28_7 N29_7 C30_7 117.3(11) . . ?
C28_7 N29_7 Pd6_101 120.8(14) . . ?
C30_7 N29_7 Pd6_101 121.9(14) . . ?
N29_7 C30_7 C31_7 121.8(12) . . ?
N29_7 C30_7 H30_7 119.1 . . ?
C31_7 C30_7 H30_7 119.1 . . ?
C32_7 C31_7 C30_7 118.1(11) . . ?
C32_7 C31_7 H31_7 120.9 . . ?
C30_7 C31_7 H31_7 120.9 . . ?
C31_7 C32_7 C27_7 122.7(12) . . ?
C31_7 C32_7 H32_7 118.7 . . ?
C27_7 C32_7 H32_7 118.7 . . ?
C10_7 C10A_7 H10A_7 109.5 . . ?
C10_7 C10A_7 H10B_7 109.5 . . ?
H10A_7 C10A_7 H10B_7 109.5 . . ?
C10_7 C10A_7 H10C_7 109.5 . . ?
H10A_7 C10A_7 H10C_7 109.5 . . ?
H10B_7 C10A_7 H10C_7 109.5 . . ?
C11_7 C11A_7 H11A_7 109.5 . . ?
C11_7 C11A_7 H11B_7 109.5 . . ?
H11A_7 C11A_7 H11B_7 109.5 . . ?
C11_7 C11A_7 H11C_7 109.5 . . ?
H11A_7 C11A_7 H11C_7 109.5 . . ?
H11B_7 C11A_7 H11C_7 109.5 . . ?
C17_7 C17A_7 H17A_7 109.5 . . ?
C17_7 C17A_7 H17B_7 109.5 . . ?
H17A_7 C17A_7 H17B_7 109.5 . . ?
C17_7 C17A_7 H17C_7 109.5 . . ?
H17A_7 C17A_7 H17C_7 109.5 . . ?
H17B_7 C17A_7 H17C_7 109.5 . . ?
C18_7 C18A_7 H18A_7 109.5 . . ?
C18_7 C18A_7 H18B_7 109.5 . . ?
H18A_7 C18A_7 H18B_7 109.5 . . ?
C18_7 C18A_7 H18C_7 109.5 . . ?
H18A_7 C18A_7 H18C_7 109.5 . . ?
H18B_7 C18A_7 H18C_7 109.5 . . ?
C23_7 C23A_7 H23A_7 109.5 . . ?
C23_7 C23A_7 H23B_7 109.5 . . ?
H23A_7 C23A_7 H23B_7 109.5 . . ?
C23_7 C23A_7 H23C_7 109.5 . . ?
H23A_7 C23A_7 H23C_7 109.5 . . ?
H23B_7 C23A_7 H23C_7 109.5 . . ?
C24_7 C24A_7 H24A_7 109.5 . . ?
C24_7 C24A_7 H24B_7 109.5 . . ?
H24A_7 C24A_7 H24B_7 109.5 . . ?
C24_7 C24A_7 H24C_7 109.5 . . ?
H24A_7 C24A_7 H24C_7 109.5 . . ?
H24B_7 C24A_7 H24C_7 109.5 . . ?
C2_8 C1_8 C6_8 112.1(11) . . ?
C2_8 C1_8 B7_8 124.7(14) . . ?
C6_8 C1_8 B7_8 123.2(13) . . ?
N3_8 C2_8 C1_8 127.0(12) . . ?
N3_8 C2_8 H2_8 116.5 . . ?
C1_8 C2_8 H2_8 116.5 . . ?
C4_8 N3_8 C2_8 117.8(11) . . ?
C4_8 N3_8 Pd6_101 122.7(14) . . ?
C2_8 N3_8 Pd6_101 119.4(13) . . ?
N3_8 C4_8 C5_8 122.1(12) . . ?
N3_8 C4_8 H4_8 119.0 . . ?
C5_8 C4_8 H4_8 119.0 . . ?
C4_8 C5_8 C6_8 117.4(11) . . ?
C4_8 C5_8 H5_8 121.3 . . ?
C6_8 C5_8 H5_8 121.3 . . ?
C5_8 C6_8 C1_8 123.6(12) . . ?
C5_8 C6_8 H6_8 118.2 . . ?
C1_8 C6_8 H6_8 118.2 . . ?
O21_8 B7_8 O15_8 112.6(18) . . ?
O21_8 B7_8 O8_8 110.5(18) . . ?
O15_8 B7_8 O8_8 111.4(19) . . ?
O21_8 B7_8 C1_8 108.1(15) . . ?
O15_8 B7_8 C1_8 108.9(15) . . ?
O8_8 B7_8 C1_8 105.0(15) . . ?
N9_8 O8_8 B7_8 110.5(16) . . ?
C10_8 N9_8 O8_8 117.0(17) . . ?
C10_8 N9_8 Fe8_102 117.9(14) . . ?
O8_8 N9_8 Fe8_102 123.9(14) . . ?
N9_8 C10_8 C11_8 112.7(15) . . ?
N9_8 C10_8 C10A_8 123.5(16) . . ?
C11_8 C10_8 C10A_8 123.7(16) . . ?
N12_8 C11_8 C10_8 111.7(14) . . ?
N12_8 C11_8 C11A_8 124.1(16) . . ?
C10_8 C11_8 C11A_8 124.2(16) . . ?
C11_8 N12_8 O13_8 120.5(17) . . ?
C11_8 N12_8 Fe8_102 117.5(14) . . ?
O13_8 N12_8 Fe8_102 121.4(14) . . ?
N12_8 O13_8 B14_8 114.5(16) . . ?
O13_8 B14_8 O26_8 109.9(19) . . ?
O13_8 B14_8 O20_8 113.0(19) . . ?
O26_8 B14_8 O20_8 108.6(18) . . ?
O13_8 B14_8 C27_8 107.1(14) . . ?
O26_8 B14_8 C27_8 112.1(16) . . ?
O20_8 B14_8 C27_8 106.2(15) . . ?
N16_8 O15_8 B7_8 110.8(16) . . ?
C17_8 N16_8 O15_8 119.3(17) . . ?
C17_8 N16_8 Fe8_102 117.8(14) . . ?
O15_8 N16_8 Fe8_102 122.9(14) . . ?
N16_8 C17_8 C18_8 113.0(15) . . ?
N16_8 C17_8 C17A_8 125.0(16) . . ?
C18_8 C17_8 C17A_8 122.0(16) . . ?
N19_8 C18_8 C17_8 110.3(15) . . ?
N19_8 C18_8 C18A_8 125.3(16) . . ?
C17_8 C18_8 C18A_8 124.3(16) . . ?
C18_8 N19_8 O20_8 118.3(17) . . ?
C18_8 N19_8 Fe8_102 120.3(14) . . ?
O20_8 N19_8 Fe8_102 121.3(14) . . ?
N19_8 O20_8 B14_8 113.7(16) . . ?
N22_8 O21_8 B7_8 114.6(17) . . ?
C23_8 N22_8 O21_8 124.1(18) . . ?
C23_8 N22_8 Fe8_102 116.0(14) . . ?
O21_8 N22_8 Fe8_102 119.9(14) . . ?
N22_8 C23_8 C24_8 113.7(15) . . ?
N22_8 C23_8 C23A_8 123.3(16) . . ?
C24_8 C23_8 C23A_8 123.0(16) . . ?
N25_8 C24_8 C23_8 114.7(15) . . ?
N25_8 C24_8 C24A_8 124.7(17) . . ?
C23_8 C24_8 C24A_8 120.5(16) . . ?
C24_8 N25_8 O26_8 121.7(18) . . ?
C24_8 N25_8 Fe8_102 116.2(14) . . ?
O26_8 N25_8 Fe8_102 121.5(14) . . ?
N25_8 O26_8 B14_8 113.1(17) . . ?
C28_8 C27_8 C32_8 112.6(11) . . ?
C28_8 C27_8 B14_8 124.1(14) . . ?
C32_8 C27_8 B14_8 123.2(13) . . ?
N29_8 C28_8 C27_8 126.8(12) . . ?
N29_8 C28_8 H28_8 116.6 . . ?
C27_8 C28_8 H28_8 116.6 . . ?
C28_8 N29_8 C30_8 118.4(12) . . ?
C28_8 N29_8 Pd1_101 122.1(14) . . ?
C30_8 N29_8 Pd1_101 119.4(14) . . ?
N29_8 C30_8 C31_8 121.5(12) . . ?
N29_8 C30_8 H30_8 119.2 . . ?
C31_8 C30_8 H30_8 119.2 . . ?
C32_8 C31_8 C30_8 117.6(11) . . ?
C32_8 C31_8 H31_8 121.2 . . ?
C30_8 C31_8 H31_8 121.2 . . ?
C31_8 C32_8 C27_8 123.1(12) . . ?
C31_8 C32_8 H32_8 118.4 . . ?
C27_8 C32_8 H32_8 118.4 . . ?
C10_8 C10A_8 H10A_8 109.5 . . ?
C10_8 C10A_8 H10B_8 109.5 . . ?
H10A_8 C10A_8 H10B_8 109.5 . . ?
C10_8 C10A_8 H10C_8 109.5 . . ?
H10A_8 C10A_8 H10C_8 109.5 . . ?
H10B_8 C10A_8 H10C_8 109.5 . . ?
C11_8 C11A_8 H11A_8 109.5 . . ?
C11_8 C11A_8 H11B_8 109.5 . . ?
H11A_8 C11A_8 H11B_8 109.5 . . ?
C11_8 C11A_8 H11C_8 109.5 . . ?
H11A_8 C11A_8 H11C_8 109.5 . . ?
H11B_8 C11A_8 H11C_8 109.5 . . ?
C17_8 C17A_8 H17A_8 109.5 . . ?
C17_8 C17A_8 H17B_8 109.5 . . ?
H17A_8 C17A_8 H17B_8 109.5 . . ?
C17_8 C17A_8 H17C_8 109.5 . . ?
H17A_8 C17A_8 H17C_8 109.5 . . ?
H17B_8 C17A_8 H17C_8 109.5 . . ?
C18_8 C18A_8 H18A_8 109.5 . . ?
C18_8 C18A_8 H18B_8 109.5 . . ?
H18A_8 C18A_8 H18B_8 109.5 . . ?
C18_8 C18A_8 H18C_8 109.5 . . ?
H18A_8 C18A_8 H18C_8 109.5 . . ?
H18B_8 C18A_8 H18C_8 109.5 . . ?
C23_8 C23A_8 H23A_8 109.5 . . ?
C23_8 C23A_8 H23B_8 109.5 . . ?
H23A_8 C23A_8 H23B_8 109.5 . . ?
C23_8 C23A_8 H23C_8 109.5 . . ?
H23A_8 C23A_8 H23C_8 109.5 . . ?
H23B_8 C23A_8 H23C_8 109.5 . . ?
C24_8 C24A_8 H24A_8 109.5 . . ?
C24_8 C24A_8 H24B_8 109.5 . . ?
H24A_8 C24A_8 H24B_8 109.5 . . ?
C24_8 C24A_8 H24C_8 109.5 . . ?
H24A_8 C24A_8 H24C_8 109.5 . . ?
H24B_8 C24A_8 H24C_8 109.5 . . ?
C2_9 C1_9 C6_9 112.2(11) . . ?
C2_9 C1_9 B7_9 126.3(14) . . ?
C6_9 C1_9 B7_9 121.4(12) . . ?
N3_9 C2_9 C1_9 127.1(12) . . ?
N3_9 C2_9 H2_9 116.4 . . ?
C1_9 C2_9 H2_9 116.4 . . ?
C2_9 N3_9 C4_9 118.0(12) . . ?
C2_9 N3_9 Pd2_101 121.6(14) . . ?
C4_9 N3_9 Pd2_101 120.4(14) . . ?
N3_9 C4_9 C5_9 121.7(12) . . ?
N3_9 C4_9 H4_9 119.1 . . ?
C5_9 C4_9 H4_9 119.1 . . ?
C6_9 C5_9 C4_9 117.7(11) . . ?
C6_9 C5_9 H5_9 121.1 . . ?
C4_9 C5_9 H5_9 121.1 . . ?
C5_9 C6_9 C1_9 123.1(12) . . ?
C5_9 C6_9 H6_9 118.4 . . ?
C1_9 C6_9 H6_9 118.4 . . ?
O8_9 B7_9 O15_9 108.4(19) . . ?
O8_9 B7_9 O21_9 115(2) . . ?
O15_9 B7_9 O21_9 111.1(19) . . ?
O8_9 B7_9 C1_9 105.3(15) . . ?
O15_9 B7_9 C1_9 107.7(15) . . ?
O21_9 B7_9 C1_9 108.8(15) . . ?
N9_9 O8_9 B7_9 113.1(17) . . ?
C10_9 N9_9 O8_9 120.2(18) . . ?
C10_9 N9_9 Fe9_102 117.4(14) . . ?
O8_9 N9_9 Fe9_102 122.3(15) . . ?
N9_9 C10_9 C11_9 113.5(15) . . ?
N9_9 C10_9 C10A_9 124.6(16) . . ?
C11_9 C10_9 C10A_9 121.9(16) . . ?
N12_9 C11_9 C10_9 111.5(15) . . ?
N12_9 C11_9 C11A_9 125.4(17) . . ?
C10_9 C11_9 C11A_9 123.1(17) . . ?
C11_9 N12_9 O13_9 119.3(18) . . ?
C11_9 N12_9 Fe9_102 117.7(15) . . ?
O13_9 N12_9 Fe9_102 123.0(15) . . ?
N12_9 O13_9 B14_9 111.0(17) . . ?
O20_9 B14_9 O13_9 108(2) . . ?
O20_9 B14_9 O26_9 111(2) . . ?
O13_9 B14_9 O26_9 114(2) . . ?
O20_9 B14_9 C27_9 110.2(16) . . ?
O13_9 B14_9 C27_9 108.7(16) . . ?
O26_9 B14_9 C27_9 104.7(15) . . ?
N16_9 O15_9 B7_9 111.9(16) . . ?
C17_9 N16_9 O15_9 121.2(18) . . ?
C17_9 N16_9 Fe9_102 117.3(14) . . ?
O15_9 N16_9 Fe9_102 121.5(14) . . ?
N16_9 C17_9 C18_9 114.5(15) . . ?
N16_9 C17_9 C17A_9 122.8(16) . . ?
C18_9 C17_9 C17A_9 122.7(16) . . ?
N19_9 C18_9 C17_9 110.8(15) . . ?
N19_9 C18_9 C18A_9 124.5(16) . . ?
C17_9 C18_9 C18A_9 124.7(16) . . ?
C18_9 N19_9 O20_9 118.9(18) . . ?
C18_9 N19_9 Fe9_102 118.3(15) . . ?
O20_9 N19_9 Fe9_102 121.6(15) . . ?
N19_9 O20_9 B14_9 113.8(18) . . ?
N22_9 O21_9 B7_9 109.0(16) . . ?
C23_9 N22_9 O21_9 117.1(17) . . ?
C23_9 N22_9 Fe9_102 118.5(15) . . ?
O21_9 N22_9 Fe9_102 124.3(14) . . ?
N22_9 C23_9 C24_9 111.0(15) . . ?
N22_9 C23_9 C23A_9 123.5(16) . . ?
C24_9 C23_9 C23A_9 125.5(17) . . ?
N25_9 C24_9 C23_9 115.0(15) . . ?
N25_9 C24_9 C24A_9 123.7(16) . . ?
C23_9 C24_9 C24A_9 121.4(16) . . ?
C24_9 N25_9 O26_9 121.2(18) . . ?
C24_9 N25_9 Fe9_102 115.8(14) . . ?
O26_9 N25_9 Fe9_102 122.7(14) . . ?
N25_9 O26_9 B14_9 113.6(17) . . ?
C28_9 C27_9 C32_9 113.7(12) . . ?
C28_9 C27_9 B14_9 124.3(14) . . ?
C32_9 C27_9 B14_9 121.9(13) . . ?
N29_9 C28_9 C27_9 126.3(12) . . ?
N29_9 C28_9 H28_9 116.8 . . ?
C27_9 C28_9 H28_9 116.8 . . ?
C28_9 N29_9 C30_9 117.5(12) . . ?
C28_9 N29_9 Pd5_101 124.7(16) . . ?
C30_9 N29_9 Pd5_101 117.7(16) . . ?
C32_9 C31_9 C30_9 117.6(11) . . ?
C32_9 C31_9 H31_9 121.2 . . ?
C30_9 C31_9 H31_9 121.2 . . ?
N29_9 C30_9 C31_9 122.6(12) . . ?
N29_9 C30_9 H30_9 118.7 . . ?
C31_9 C30_9 H30_9 118.7 . . ?
C31_9 C32_9 C27_9 122.3(12) . . ?
C31_9 C32_9 H32_9 118.9 . . ?
C27_9 C32_9 H32_9 118.9 . . ?
C10_9 C10A_9 H10A_9 109.5 . . ?
C10_9 C10A_9 H10B_9 109.5 . . ?
H10A_9 C10A_9 H10B_9 109.5 . . ?
C10_9 C10A_9 H10C_9 109.5 . . ?
H10A_9 C10A_9 H10C_9 109.5 . . ?
H10B_9 C10A_9 H10C_9 109.5 . . ?
C11_9 C11A_9 H11A_9 109.5 . . ?
C11_9 C11A_9 H11B_9 109.5 . . ?
H11A_9 C11A_9 H11B_9 109.5 . . ?
C11_9 C11A_9 H11C_9 109.5 . . ?
H11A_9 C11A_9 H11C_9 109.5 . . ?
H11B_9 C11A_9 H11C_9 109.5 . . ?
C17_9 C17A_9 H17A_9 109.5 . . ?
C17_9 C17A_9 H17B_9 109.5 . . ?
H17A_9 C17A_9 H17B_9 109.5 . . ?
C17_9 C17A_9 H17C_9 109.5 . . ?
H17A_9 C17A_9 H17C_9 109.5 . . ?
H17B_9 C17A_9 H17C_9 109.5 . . ?
C18_9 C18A_9 H18A_9 109.5 . . ?
C18_9 C18A_9 H18B_9 109.5 . . ?
H18A_9 C18A_9 H18B_9 109.5 . . ?
C18_9 C18A_9 H18C_9 109.5 . . ?
H18A_9 C18A_9 H18C_9 109.5 . . ?
H18B_9 C18A_9 H18C_9 109.5 . . ?
C23_9 C23A_9 H23A_9 109.5 . . ?
C23_9 C23A_9 H23B_9 109.5 . . ?
H23A_9 C23A_9 H23B_9 109.5 . . ?
C23_9 C23A_9 H23C_9 109.5 . . ?
H23A_9 C23A_9 H23C_9 109.5 . . ?
H23B_9 C23A_9 H23C_9 109.5 . . ?
C24_9 C24A_9 H24A_9 109.5 . . ?
C24_9 C24A_9 H24B_9 109.5 . . ?
H24A_9 C24A_9 H24B_9 109.5 . . ?
C24_9 C24A_9 H24C_9 109.5 . . ?
H24A_9 C24A_9 H24C_9 109.5 . . ?
H24B_9 C24A_9 H24C_9 109.5 . . ?
C2_10 C1_10 C6_10 112.4(12) . . ?
C2_10 C1_10 B7_10 125.5(14) . . ?
C6_10 C1_10 B7_10 122.1(13) . . ?
N3_10 C2_10 C1_10 127.4(12) . . ?
N3_10 C2_10 H2_10 116.3 . . ?
C1_10 C2_10 H2_10 116.3 . . ?
C4_10 N3_10 C2_10 117.3(12) . . ?
C4_10 N3_10 Pd4_101 118.4(14) . . ?
C2_10 N3_10 Pd4_101 123.8(15) . . ?
N3_10 C4_10 C5_10 122.2(12) . . ?
N3_10 C4_10 H4_10 118.9 . . ?
C5_10 C4_10 H4_10 118.9 . . ?
C4_10 C5_10 C6_10 118.1(11) . . ?
C4_10 C5_10 H5_10 121.0 . . ?
C6_10 C5_10 H5_10 121.0 . . ?
C5_10 C6_10 C1_10 122.6(12) . . ?
C5_10 C6_10 H6_10 118.7 . . ?
C1_10 C6_10 H6_10 118.7 . . ?
O21_10 B7_10 O8_10 112(2) . . ?
O21_10 B7_10 O15_10 111(2) . . ?
O8_10 B7_10 O15_10 113(2) . . ?
O21_10 B7_10 C1_10 106.0(16) . . ?
O8_10 B7_10 C1_10 104.1(16) . . ?
O15_10 B7_10 C1_10 110.3(16) . . ?
N9_10 O8_10 B7_10 118(2) . . ?
C10_10 N9_10 O8_10 128(2) . . ?
C10_10 N9_10 Fe10_102 115.0(15) . . ?
O8_10 N9_10 Fe10_102 116.4(16) . . ?
N9_10 C10_10 C11_10 115.6(16) . . ?
N9_10 C10_10 C10A_10 125.1(17) . . ?
C11_10 C10_10 C10A_10 119.3(17) . . ?
N12_10 C11_10 C10_10 114.1(16) . . ?
N12_10 C11_10 C11A_10 122.6(17) . . ?
C10_10 C11_10 C11A_10 123.3(17) . . ?
C11_10 N12_10 O13_10 125(2) . . ?
C11_10 N12_10 Fe10_102 117.5(16) . . ?
O13_10 N12_10 Fe10_102 116.6(17) . . ?
N12_10 O13_10 B14_10 114(2) . . ?
O26_10 B14_10 O20_10 109(2) . . ?
O26_10 B14_10 O13_10 107(2) . . ?
O20_10 B14_10 O13_10 111(2) . . ?
O26_10 B14_10 C27_10 108.2(17) . . ?
O20_10 B14_10 C27_10 112.0(18) . . ?
O13_10 B14_10 C27_10 110.5(18) . . ?
N16_10 O15_10 B7_10 114.0(19) . . ?
C17_10 N16_10 O15_10 124(2) . . ?
C17_10 N16_10 Fe10_102 108.2(15) . . ?
O15_10 N16_10 Fe10_102 122.0(16) . . ?
N16_10 C17_10 C18_10 114.3(16) . . ?
N16_10 C17_10 C17A_10 125.5(18) . . ?
C18_10 C17_10 C17A_10 120.0(17) . . ?
N19_10 C18_10 C17_10 108.4(16) . . ?
N19_10 C18_10 C18A_10 125.8(18) . . ?
C17_10 C18_10 C18A_10 125.7(19) . . ?
C18_10 N19_10 O20_10 126(2) . . ?
C18_10 N19_10 Fe10_102 105.4(17) . . ?
O20_10 N19_10 Fe10_102 113.0(17) . . ?
N19_10 O20_10 B14_10 119(2) . . ?
N22_10 O21_10 B7_10 110.2(18) . . ?
C23_10 N22_10 O21_10 116.5(19) . . ?
C23_10 N22_10 Fe10_102 114.0(16) . . ?
O21_10 N22_10 Fe10_102 125.9(16) . . ?
N22_10 C23_10 C24_10 111.0(16) . . ?
N22_10 C23_10 C23A_10 124.0(18) . . ?
C24_10 C23_10 C23A_10 125.0(18) . . ?
N25_10 C24_10 C23_10 112.6(16) . . ?
N25_10 C24_10 C24A_10 125.0(18) . . ?
C23_10 C24_10 C24A_10 122.2(18) . . ?
C24_10 N25_10 O26_10 121(2) . . ?
C24_10 N25_10 Fe10_102 115.9(17) . . ?
O26_10 N25_10 Fe10_102 122.9(17) . . ?
N25_10 O26_10 B14_10 114(2) . . ?
C28_10 C27_10 C32_10 113.1(12) . . ?
C28_10 C27_10 B14_10 124.5(15) . . ?
C32_10 C27_10 B14_10 122.4(13) . . ?
N29_10 C28_10 C27_10 126.6(13) . . ?
N29_10 C28_10 H28_10 116.7 . . ?
C27_10 C28_10 H28_10 116.7 . . ?
C30_10 N29_10 C28_10 117.6(12) . . ?
C30_10 N29_10 Pd5_101 116.3(18) . . ?
C28_10 N29_10 Pd5_101 125.7(18) . . ?
N29_10 C30_10 C31_10 122.6(13) . . ?
N29_10 C30_10 H30_10 118.7 . . ?
C31_10 C30_10 H30_10 118.7 . . ?
C30_10 C31_10 C32_10 117.2(12) . . ?
C30_10 C31_10 H31_10 121.4 . . ?
C32_10 C31_10 H31_10 121.4 . . ?
C31_10 C32_10 C27_10 122.9(12) . . ?
C31_10 C32_10 H32_10 118.5 . . ?
C27_10 C32_10 H32_10 118.5 . . ?
C10_10 C10A_10 H10A_10 109.5 . . ?
C10_10 C10A_10 H10B_10 109.5 . . ?
H10A_10 C10A_10 H10B_10 109.5 . . ?
C10_10 C10A_10 H10C_10 109.5 . . ?
H10A_10 C10A_10 H10C_10 109.5 . . ?
H10B_10 C10A_10 H10C_10 109.5 . . ?
C11_10 C11A_10 H11A_10 109.5 . . ?
C11_10 C11A_10 H11B_10 109.5 . . ?
H11A_10 C11A_10 H11B_10 109.5 . . ?
C11_10 C11A_10 H11C_10 109.5 . . ?
H11A_10 C11A_10 H11C_10 109.5 . . ?
H11B_10 C11A_10 H11C_10 109.5 . . ?
C17_10 C17A_10 H17A_10 109.5 . . ?
C17_10 C17A_10 H17B_10 109.5 . . ?
H17A_10 C17A_10 H17B_10 109.5 . . ?
C17_10 C17A_10 H17C_10 109.5 . . ?
H17A_10 C17A_10 H17C_10 109.5 . . ?
H17B_10 C17A_10 H17C_10 109.5 . . ?
C18_10 C18A_10 H18A_10 109.5 . . ?
C18_10 C18A_10 H18B_10 109.5 . . ?
H18A_10 C18A_10 H18B_10 109.5 . . ?
C18_10 C18A_10 H18C_10 109.5 . . ?
H18A_10 C18A_10 H18C_10 109.5 . . ?
H18B_10 C18A_10 H18C_10 109.5 . . ?
C23_10 C23A_10 H23A_10 109.5 . . ?
C23_10 C23A_10 H23B_10 109.5 . . ?
H23A_10 C23A_10 H23B_10 109.5 . . ?
C23_10 C23A_10 H23C_10 109.5 . . ?
H23A_10 C23A_10 H23C_10 109.5 . . ?
H23B_10 C23A_10 H23C_10 109.5 . . ?
C24_10 C24A_10 H24A_10 109.5 . . ?
C24_10 C24A_10 H24B_10 109.5 . . ?
H24A_10 C24A_10 H24B_10 109.5 . . ?
C24_10 C24A_10 H24C_10 109.5 . . ?
H24A_10 C24A_10 H24C_10 109.5 . . ?
H24B_10 C24A_10 H24C_10 109.5 . . ?
C2_11 C1_11 C6_11 112.4(11) . . ?
C2_11 C1_11 B7_11 124.7(14) . . ?
C6_11 C1_11 B7_11 122.6(12) . . ?
N3_11 C2_11 C1_11 127.3(12) . . ?
N3_11 C2_11 H2_11 116.4 . . ?
C1_11 C2_11 H2_11 116.4 . . ?
C2_11 N3_11 C4_11 118.0(12) . . ?
C2_11 N3_11 Pd4_101 119.1(14) . . ?
C4_11 N3_11 Pd4_101 122.2(14) . . ?
N3_11 C4_11 C5_11 121.4(12) . . ?
N3_11 C4_11 H4_11 119.3 . . ?
C5_11 C4_11 H4_11 119.3 . . ?
C6_11 C5_11 C4_11 118.3(11) . . ?
C6_11 C5_11 H5_11 120.8 . . ?
C4_11 C5_11 H5_11 120.8 . . ?
C5_11 C6_11 C1_11 122.6(12) . . ?
C5_11 C6_11 H6_11 118.7 . . ?
C1_11 C6_11 H6_11 118.7 . . ?
O21_11 B7_11 O15_11 107.9(18) . . ?
O21_11 B7_11 O8_11 112.7(18) . . ?
O15_11 B7_11 O8_11 110.8(18) . . ?
O21_11 B7_11 C1_11 112.4(16) . . ?
O15_11 B7_11 C1_11 107.8(14) . . ?
O8_11 B7_11 C1_11 105.2(15) . . ?
N9_11 O8_11 B7_11 111.3(15) . . ?
C10_11 N9_11 O8_11 117.8(17) . . ?
C10_11 N9_11 Fe11_102 117.4(14) . . ?
O8_11 N9_11 Fe11_102 124.0(14) . . ?
N9_11 C10_11 C11_11 113.1(14) . . ?
N9_11 C10_11 C10A_11 124.0(16) . . ?
C11_11 C10_11 C10A_11 122.8(16) . . ?
N12_11 C11_11 C10_11 112.0(14) . . ?
N12_11 C11_11 C11A_11 124.3(16) . . ?
C10_11 C11_11 C11A_11 123.6(16) . . ?
C11_11 N12_11 O13_11 119.6(17) . . ?
C11_11 N12_11 Fe11_102 116.5(14) . . ?
O13_11 N12_11 Fe11_102 123.5(13) . . ?
N12_11 O13_11 B14_11 109.8(15) . . ?
O20_11 B14_11 O13_11 112.7(18) . . ?
O20_11 B14_11 O26_11 111.2(18) . . ?
O13_11 B14_11 O26_11 108.2(18) . . ?
O20_11 B14_11 C27_11 107.9(15) . . ?
O13_11 B14_11 C27_11 108.0(14) . . ?
O26_11 B14_11 C27_11 108.7(15) . . ?
N16_11 O15_11 B7_11 111.5(16) . . ?
C17_11 N16_11 O15_11 120.4(17) . . ?
C17_11 N16_11 Fe11_102 115.9(14) . . ?
O15_11 N16_11 Fe11_102 123.5(13) . . ?
N16_11 C17_11 C18_11 113.6(15) . . ?
N16_11 C17_11 C17A_11 124.0(16) . . ?
C18_11 C17_11 C17A_11 122.4(15) . . ?
N19_11 C18_11 C17_11 111.3(15) . . ?
N19_11 C18_11 C18A_11 124.8(16) . . ?
C17_11 C18_11 C18A_11 123.8(16) . . ?
C18_11 N19_11 O20_11 118.3(17) . . ?
C18_11 N19_11 Fe11_102 118.1(14) . . ?
O20_11 N19_11 Fe11_102 122.4(14) . . ?
N19_11 O20_11 B14_11 113.0(16) . . ?
N22_11 O21_11 B7_11 114.1(17) . . ?
C23_11 N22_11 O21_11 123.8(18) . . ?
C23_11 N22_11 Fe11_102 115.6(14) . . ?
O21_11 N22_11 Fe11_102 120.6(14) . . ?
N22_11 C23_11 C24_11 114.3(15) . . ?
N22_11 C23_11 C23A_11 123.1(16) . . ?
C24_11 C23_11 C23A_11 122.6(16) . . ?
N25_11 C24_11 C23_11 114.2(15) . . ?
N25_11 C24_11 C24A_11 123.1(16) . . ?
C23_11 C24_11 C24A_11 122.6(16) . . ?
C24_11 N25_11 O26_11 121.9(17) . . ?
C24_11 N25_11 Fe11_102 116.1(14) . . ?
O26_11 N25_11 Fe11_102 122.0(14) . . ?
N25_11 O26_11 B14_11 112.6(16) . . ?
C28_11 C27_11 C32_11 111.2(11) . . ?
C28_11 C27_11 B14_11 125.6(14) . . ?
C32_11 C27_11 B14_11 123.2(13) . . ?
N29_11 C28_11 C27_11 128.1(12) . . ?
N29_11 C28_11 H28_11 115.9 . . ?
C27_11 C28_11 H28_11 115.9 . . ?
C28_11 N29_11 C30_11 117.6(12) . . ?
C28_11 N29_11 Pd6_101 119.7(14) . . ?
C30_11 N29_11 Pd6_101 122.7(14) . . ?
N29_11 C30_11 C31_11 121.3(12) . . ?
N29_11 C30_11 H30_11 119.4 . . ?
C31_11 C30_11 H30_11 119.4 . . ?
C32_11 C31_11 C30_11 118.0(11) . . ?
C32_11 C31_11 H31_11 121.0 . . ?
C30_11 C31_11 H31_11 121.0 . . ?
C31_11 C32_11 C27_11 123.8(12) . . ?
C31_11 C32_11 H32_11 118.1 . . ?
C27_11 C32_11 H32_11 118.1 . . ?
C10_11 C10A_11 H10A_11 109.5 . . ?
C10_11 C10A_11 H10B_11 109.5 . . ?
H10A_11 C10A_11 H10B_11 109.5 . . ?
C10_11 C10A_11 H10C_11 109.5 . . ?
H10A_11 C10A_11 H10C_11 109.5 . . ?
H10B_11 C10A_11 H10C_11 109.5 . . ?
C11_11 C11A_11 H11A_11 109.5 . . ?
C11_11 C11A_11 H11B_11 109.5 . . ?
H11A_11 C11A_11 H11B_11 109.5 . . ?
C11_11 C11A_11 H11C_11 109.5 . . ?
H11A_11 C11A_11 H11C_11 109.5 . . ?
H11B_11 C11A_11 H11C_11 109.5 . . ?
C17_11 C17A_11 H17A_11 109.5 . . ?
C17_11 C17A_11 H17B_11 109.5 . . ?
H17A_11 C17A_11 H17B_11 109.5 . . ?
C17_11 C17A_11 H17C_11 109.5 . . ?
H17A_11 C17A_11 H17C_11 109.5 . . ?
H17B_11 C17A_11 H17C_11 109.5 . . ?
C18_11 C18A_11 H18A_11 109.5 . . ?
C18_11 C18A_11 H18B_11 109.5 . . ?
H18A_11 C18A_11 H18B_11 109.5 . . ?
C18_11 C18A_11 H18C_11 109.5 . . ?
H18A_11 C18A_11 H18C_11 109.5 . . ?
H18B_11 C18A_11 H18C_11 109.5 . . ?
C23_11 C23A_11 H23A_11 109.5 . . ?
C23_11 C23A_11 H23B_11 109.5 . . ?
H23A_11 C23A_11 H23B_11 109.5 . . ?
C23_11 C23A_11 H23C_11 109.5 . . ?
H23A_11 C23A_11 H23C_11 109.5 . . ?
H23B_11 C23A_11 H23C_11 109.5 . . ?
C24_11 C24A_11 H24A_11 109.5 . . ?
C24_11 C24A_11 H24B_11 109.5 . . ?
H24A_11 C24A_11 H24B_11 109.5 . . ?
C24_11 C24A_11 H24C_11 109.5 . . ?
H24A_11 C24A_11 H24C_11 109.5 . . ?
H24B_11 C24A_11 H24C_11 109.5 . . ?
C2_12 C1_12 C6_12 113.8(11) . . ?
C2_12 C1_12 B7_12 124.5(14) . . ?
C6_12 C1_12 B7_12 121.7(13) . . ?
N3_12 C2_12 C1_12 126.8(12) . . ?
N3_12 C2_12 H2_12 116.6 . . ?
C1_12 C2_12 H2_12 116.6 . . ?
C2_12 N3_12 C4_12 116.7(12) . . ?
C2_12 N3_12 Pd2_101 121.5(15) . . ?
C4_12 N3_12 Pd2_101 121.6(15) . . ?
N3_12 C4_12 C5_12 123.2(12) . . ?
N3_12 C4_12 H4_12 118.4 . . ?
C5_12 C4_12 H4_12 118.4 . . ?
C4_12 C5_12 C6_12 117.9(11) . . ?
C4_12 C5_12 H5_12 121.1 . . ?
C6_12 C5_12 H5_12 121.1 . . ?
C5_12 C6_12 C1_12 121.5(12) . . ?
C5_12 C6_12 H6_12 119.3 . . ?
C1_12 C6_12 H6_12 119.3 . . ?
O21_12 B7_12 O15_12 112(2) . . ?
O21_12 B7_12 O8_12 112(2) . . ?
O15_12 B7_12 O8_12 110(2) . . ?
O21_12 B7_12 C1_12 108.4(16) . . ?
O15_12 B7_12 C1_12 106.0(16) . . ?
O8_12 B7_12 C1_12 107.5(16) . . ?
N9_12 O8_12 B7_12 110.7(17) . . ?
C10_12 N9_12 O8_12 120.4(18) . . ?
C10_12 N9_12 Fe12_102 116.5(15) . . ?
O8_12 N9_12 Fe12_102 123.1(15) . . ?
N9_12 C10_12 C11_12 113.3(15) . . ?
N9_12 C10_12 C10A_12 123.9(17) . . ?
C11_12 C10_12 C10A_12 122.7(17) . . ?
N12_12 C11_12 C10_12 113.4(15) . . ?
N12_12 C11_12 C11A_12 123.8(16) . . ?
C10_12 C11_12 C11A_12 122.8(16) . . ?
C11_12 N12_12 O13_12 120.7(19) . . ?
C11_12 N12_12 Fe12_102 116.9(15) . . ?
O13_12 N12_12 Fe12_102 121.8(15) . . ?
N12_12 O13_12 B14_12 114.9(18) . . ?
O26_12 B14_12 O13_12 110(2) . . ?
O26_12 B14_12 O20_12 110(2) . . ?
O13_12 B14_12 O20_12 111(2) . . ?
O26_12 B14_12 C27_12 105.0(16) . . ?
O13_12 B14_12 C27_12 108.4(15) . . ?
O20_12 B14_12 C27_12 112.0(17) . . ?
N16_12 O15_12 B7_12 112.5(18) . . ?
C17_12 N16_12 O15_12 119.3(18) . . ?
C17_12 N16_12 Fe12_102 117.9(15) . . ?
O15_12 N16_12 Fe12_102 122.3(15) . . ?
N16_12 C17_12 C18_12 111.7(15) . . ?
N16_12 C17_12 C17A_12 124.0(16) . . ?
C18_12 C17_12 C17A_12 124.3(16) . . ?
N19_12 C18_12 C17_12 111.1(15) . . ?
N19_12 C18_12 C18A_12 124.0(17) . . ?
C17_12 C18_12 C18A_12 124.9(17) . . ?
C18_12 N19_12 O20_12 116.3(18) . . ?
C18_12 N19_12 Fe12_102 120.4(15) . . ?
O20_12 N19_12 Fe12_102 123.3(15) . . ?
N19_12 O20_12 B14_12 112.4(17) . . ?
N22_12 O21_12 B7_12 113.0(18) . . ?
C23_12 N22_12 O21_12 121.4(19) . . ?
C23_12 N22_12 Fe12_102 116.2(15) . . ?
O21_12 N22_12 Fe12_102 121.7(16) . . ?
N22_12 C23_12 C24_12 111.8(16) . . ?
N22_12 C23_12 C23A_12 124.5(17) . . ?
C24_12 C23_12 C23A_12 123.7(17) . . ?
N25_12 C24_12 C23_12 114.4(16) . . ?
N25_12 C24_12 C24A_12 125.8(17) . . ?
C23_12 C24_12 C24A_12 119.8(17) . . ?
C24_12 N25_12 O26_12 121.6(19) . . ?
C24_12 N25_12 Fe12_102 116.1(15) . . ?
O26_12 N25_12 Fe12_102 122.2(15) . . ?
N25_12 O26_12 B14_12 113.7(18) . . ?
C28_12 C27_12 C32_12 112.1(11) . . ?
C28_12 C27_12 B14_12 123.8(14) . . ?
C32_12 C27_12 B14_12 124.0(13) . . ?
N29_12 C28_12 C27_12 127.2(12) . . ?
N29_12 C28_12 H28_12 116.4 . . ?
C27_12 C28_12 H28_12 116.4 . . ?
C30_12 N29_12 C28_12 117.8(11) . . ?
C30_12 N29_12 Pd6_101 122.4(14) . . ?
C28_12 N29_12 Pd6_101 119.7(14) . . ?
N29_12 C30_12 C31_12 121.8(12) . . ?
N29_12 C30_12 H30_12 119.1 . . ?
C31_12 C30_12 H30_12 119.1 . . ?
C32_12 C31_12 C30_12 117.5(11) . . ?
C32_12 C31_12 H31_12 121.2 . . ?
C30_12 C31_12 H31_12 121.2 . . ?
C31_12 C32_12 C27_12 123.4(12) . . ?
C31_12 C32_12 H32_12 118.3 . . ?
C27_12 C32_12 H32_12 118.3 . . ?
C10_12 C10A_12 H10A_12 109.5 . . ?
C10_12 C10A_12 H10B_12 109.5 . . ?
H10A_12 C10A_12 H10B_12 109.5 . . ?
C10_12 C10A_12 H10C_12 109.5 . . ?
H10A_12 C10A_12 H10C_12 109.5 . . ?
H10B_12 C10A_12 H10C_12 109.5 . . ?
C11_12 C11A_12 H11A_12 109.5 . . ?
C11_12 C11A_12 H11B_12 109.5 . . ?
H11A_12 C11A_12 H11B_12 109.5 . . ?
C11_12 C11A_12 H11C_12 109.5 . . ?
H11A_12 C11A_12 H11C_12 109.5 . . ?
H11B_12 C11A_12 H11C_12 109.5 . . ?
C17_12 C17A_12 H17A_12 109.5 . . ?
C17_12 C17A_12 H17B_12 109.5 . . ?
H17A_12 C17A_12 H17B_12 109.5 . . ?
C17_12 C17A_12 H17C_12 109.5 . . ?
H17A_12 C17A_12 H17C_12 109.5 . . ?
H17B_12 C17A_12 H17C_12 109.5 . . ?
C18_12 C18A_12 H18A_12 109.5 . . ?
C18_12 C18A_12 H18B_12 109.5 . . ?
H18A_12 C18A_12 H18B_12 109.5 . . ?
C18_12 C18A_12 H18C_12 109.5 . . ?
H18A_12 C18A_12 H18C_12 109.5 . . ?
H18B_12 C18A_12 H18C_12 109.5 . . ?
C23_12 C23A_12 H23A_12 109.5 . . ?
C23_12 C23A_12 H23B_12 109.5 . . ?
H23A_12 C23A_12 H23B_12 109.5 . . ?
C23_12 C23A_12 H23C_12 109.5 . . ?
H23A_12 C23A_12 H23C_12 109.5 . . ?
H23B_12 C23A_12 H23C_12 109.5 . . ?
C24_12 C24A_12 H24A_12 109.5 . . ?
C24_12 C24A_12 H24B_12 109.5 . . ?
H24A_12 C24A_12 H24B_12 109.5 . . ?
C24_12 C24A_12 H24C_12 109.5 . . ?
H24A_12 C24A_12 H24C_12 109.5 . . ?
H24B_12 C24A_12 H24C_12 109.5 . . ?
C2_51 B1_51 C20_51 111.5(13) . . ?
C2_51 B1_51 C14_51 109.7(12) . . ?
C20_51 B1_51 C14_51 108.5(12) . . ?
C2_51 B1_51 C8_51 109.3(12) . . ?
C20_51 B1_51 C8_51 109.3(12) . . ?
C14_51 B1_51 C8_51 108.5(12) . . ?
C7_51 C2_51 C3_51 114.9(9) . . ?
C7_51 C2_51 B1_51 121.9(13) . . ?
C3_51 C2_51 B1_51 123.2(13) . . ?
C6_51 C7_51 C2_51 123.3(11) . . ?
C6_51 C7_51 H7_51 118.3 . . ?
C2_51 C7_51 H7_51 118.3 . . ?
C4_51 C3_51 C2_51 122.5(11) . . ?
C4_51 C3_51 H3_51 118.7 . . ?
C2_51 C3_51 H3_51 118.7 . . ?
C7_51 C6_51 C5_51 119.8(12) . . ?
C7_51 C6_51 H6_51 120.1 . . ?
C5_51 C6_51 H6_51 120.1 . . ?
C5_51 C4_51 C3_51 120.8(12) . . ?
C5_51 C4_51 H4_51 119.6 . . ?
C3_51 C4_51 H4_51 119.6 . . ?
C4_51 C5_51 C6_51 118.6(12) . . ?
C4_51 C5_51 H5_51 120.7 . . ?
C6_51 C5_51 H5_51 120.7 . . ?
C13_51 C8_51 C9_51 115.2(9) . . ?
C13_51 C8_51 B1_51 122.0(13) . . ?
C9_51 C8_51 B1_51 122.7(13) . . ?
C10_51 C9_51 C8_51 122.9(11) . . ?
C10_51 C9_51 H9_51 118.5 . . ?
C8_51 C9_51 H9_51 118.5 . . ?
C11_51 C10_51 C9_51 120.0(12) . . ?
C11_51 C10_51 H10_51 120.0 . . ?
C9_51 C10_51 H10_51 120.0 . . ?
C10_51 C11_51 C12_51 119.0(12) . . ?
C10_51 C11_51 H11_51 120.5 . . ?
C12_51 C11_51 H11_51 120.5 . . ?
C11_51 C12_51 C13_51 120.3(12) . . ?
C11_51 C12_51 H12_51 119.9 . . ?
C13_51 C12_51 H12_51 119.9 . . ?
C12_51 C13_51 C8_51 122.7(11) . . ?
C12_51 C13_51 H13_51 118.7 . . ?
C8_51 C13_51 H13_51 118.7 . . ?
C19_51 C14_51 C15_51 114.7(9) . . ?
C19_51 C14_51 B1_51 122.9(13) . . ?
C15_51 C14_51 B1_51 122.4(13) . . ?
C18_51 C19_51 C14_51 122.9(11) . . ?
C18_51 C19_51 H19_51 118.5 . . ?
C14_51 C19_51 H19_51 118.5 . . ?
C16_51 C15_51 C14_51 123.3(11) . . ?
C16_51 C15_51 H15_51 118.3 . . ?
C14_51 C15_51 H15_51 118.3 . . ?
C19_51 C18_51 C17_51 120.7(12) . . ?
C19_51 C18_51 H18_51 119.6 . . ?
C17_51 C18_51 H18_51 119.6 . . ?
C15_51 C16_51 C17_51 120.2(12) . . ?
C15_51 C16_51 H16_51 119.9 . . ?
C17_51 C16_51 H16_51 119.9 . . ?
C16_51 C17_51 C18_51 118.1(12) . . ?
C16_51 C17_51 H17_51 120.9 . . ?
C18_51 C17_51 H17_51 120.9 . . ?
C25_51 C20_51 C21_51 115.1(10) . . ?
C25_51 C20_51 B1_51 123.6(14) . . ?
C21_51 C20_51 B1_51 121.3(14) . . ?
C24_51 C25_51 C20_51 123.1(11) . . ?
C24_51 C25_51 H25_51 118.4 . . ?
C20_51 C25_51 H25_51 118.4 . . ?
C22_51 C21_51 C20_51 122.7(12) . . ?
C22_51 C21_51 H21_51 118.7 . . ?
C20_51 C21_51 H21_51 118.7 . . ?
C23_51 C24_51 C25_51 119.8(12) . . ?
C23_51 C24_51 H24_51 120.1 . . ?
C25_51 C24_51 H24_51 120.1 . . ?
C23_51 C22_51 C21_51 120.2(12) . . ?
C23_51 C22_51 H22_51 119.9 . . ?
C21_51 C22_51 H22_51 119.9 . . ?
C22_51 C23_51 C24_51 119.0(13) . . ?
C22_51 C23_51 H23_51 120.5 . . ?
C24_51 C23_51 H23_51 120.5 . . ?
F2_81 B1_81 F4_81 106(3) . . ?
F2_81 B1_81 F3_81 110(4) . . ?
F4_81 B1_81 F3_81 105(3) . . ?
F2_81 B1_81 F5_81 112(3) . . ?
F4_81 B1_81 F5_81 111(4) . . ?
F3_81 B1_81 F5_81 113(4) . . ?
C2_21 C1_21 C6_21 112.7(11) . . ?
C2_21 C1_21 B7_21 125.2(13) . . ?
C6_21 C1_21 B7_21 122.1(12) . . ?
N3_21 C2_21 C1_21 126.8(12) . . ?
N3_21 C2_21 H2_21 116.6 . . ?
C1_21 C2_21 H2_21 116.6 . . ?
C4_21 N3_21 C2_21 117.8(11) . . ?
C4_21 N3_21 Pd21_201 124.1(13) . . ?
C2_21 N3_21 Pd21_201 117.9(13) . . ?
N3_21 C4_21 C5_21 122.0(12) . . ?
N3_21 C4_21 H4_21 119.0 . . ?
C5_21 C4_21 H4_21 119.0 . . ?
C6_21 C5_21 C4_21 117.8(11) . . ?
C6_21 C5_21 H5_21 121.1 . . ?
C4_21 C5_21 H5_21 121.1 . . ?
C5_21 C6_21 C1_21 122.9(12) . . ?
C5_21 C6_21 H6_21 118.6 . . ?
C1_21 C6_21 H6_21 118.6 . . ?
O21_21 B7_21 O15_21 110.1(17) . . ?
O21_21 B7_21 O8_21 114.5(18) . . ?
O15_21 B7_21 O8_21 108.6(18) . . ?
O21_21 B7_21 C1_21 109.8(15) . . ?
O15_21 B7_21 C1_21 106.9(14) . . ?
O8_21 B7_21 C1_21 106.7(14) . . ?
N9_21 O8_21 B7_21 111.5(15) . . ?
C10_21 N9_21 O8_21 117.5(16) . . ?
C10_21 N9_21 Fe21_202 118.4(14) . . ?
O8_21 N9_21 Fe21_202 123.2(13) . . ?
N9_21 C10_21 C11_21 112.5(14) . . ?
N9_21 C10_21 C10A_21 124.6(15) . . ?
C11_21 C10_21 C10A_21 122.9(15) . . ?
N12_21 C11_21 C10_21 112.1(14) . . ?
N12_21 C11_21 C11A_21 124.5(16) . . ?
C10_21 C11_21 C11A_21 123.4(15) . . ?
C11_21 N12_21 O13_21 119.4(17) . . ?
C11_21 N12_21 Fe21_202 117.2(14) . . ?
O13_21 N12_21 Fe21_202 123.2(13) . . ?
N12_21 O13_21 B14_21 111.0(16) . . ?
O20_21 B14_21 O13_21 113.3(18) . . ?
O20_21 B14_21 O26_21 111.5(18) . . ?
O13_21 B14_21 O26_21 109.8(18) . . ?
O20_21 B14_21 C27_21 109.0(15) . . ?
O13_21 B14_21 C27_21 108.3(14) . . ?
O26_21 B14_21 C27_21 104.7(15) . . ?
N16_21 O15_21 B7_21 112.1(15) . . ?
C17_21 N16_21 O15_21 121.1(17) . . ?
C17_21 N16_21 Fe21_202 116.0(13) . . ?
O15_21 N16_21 Fe21_202 122.5(13) . . ?
N16_21 C17_21 C18_21 114.6(15) . . ?
N16_21 C17_21 C17A_21 123.6(16) . . ?
C18_21 C17_21 C17A_21 121.8(15) . . ?
N19_21 C18_21 C17_21 110.5(15) . . ?
N19_21 C18_21 C18A_21 123.8(16) . . ?
C17_21 C18_21 C18A_21 125.7(16) . . ?
C18_21 N19_21 O20_21 116.9(17) . . ?
C18_21 N19_21 Fe21_202 118.5(14) . . ?
O20_21 N19_21 Fe21_202 124.4(14) . . ?
N19_21 O20_21 B14_21 110.0(15) . . ?
N22_21 O21_21 B7_21 111.2(15) . . ?
C23_21 N22_21 O21_21 121.5(17) . . ?
C23_21 N22_21 Fe21_202 116.2(13) . . ?
O21_21 N22_21 Fe21_202 122.2(13) . . ?
N22_21 C23_21 C24_21 113.1(14) . . ?
N22_21 C23_21 C23A_21 123.3(16) . . ?
C24_21 C23_21 C23A_21 123.6(16) . . ?
N25_21 C24_21 C23_21 113.1(15) . . ?
N25_21 C24_21 C24A_21 123.8(16) . . ?
C23_21 C24_21 C24A_21 123.1(16) . . ?
C24_21 N25_21 O26_21 120.0(17) . . ?
C24_21 N25_21 Fe21_202 117.5(14) . . ?
O26_21 N25_21 Fe21_202 122.0(13) . . ?
N25_21 O26_21 B14_21 112.4(16) . . ?
C28_21 C27_21 C32_21 112.9(11) . . ?
C28_21 C27_21 B14_21 123.4(14) . . ?
C32_21 C27_21 B14_21 123.7(13) . . ?
N29_21 C28_21 C27_21 126.5(12) . . ?
N29_21 C28_21 H28_21 116.8 . . ?
C27_21 C28_21 H28_21 116.8 . . ?
C28_21 N29_21 C30_21 118.1(11) . . ?
C28_21 N29_21 Pd22_201 119.9(14) . . ?
C30_21 N29_21 Pd22_201 122.0(14) . . ?
N29_21 C30_21 C31_21 121.9(12) . . ?
N29_21 C30_21 H30_21 119.0 . . ?
C31_21 C30_21 H30_21 119.0 . . ?
C32_21 C31_21 C30_21 117.5(11) . . ?
C32_21 C31_21 H31_21 121.2 . . ?
C30_21 C31_21 H31_21 121.2 . . ?
C31_21 C32_21 C27_21 123.0(12) . . ?
C31_21 C32_21 H32_21 118.5 . . ?
C27_21 C32_21 H32_21 118.5 . . ?
C10_21 C10A_21 H10A_21 109.5 . . ?
C10_21 C10A_21 H10B_21 109.5 . . ?
H10A_21 C10A_21 H10B_21 109.5 . . ?
C10_21 C10A_21 H10C_21 109.5 . . ?
H10A_21 C10A_21 H10C_21 109.5 . . ?
H10B_21 C10A_21 H10C_21 109.5 . . ?
C11_21 C11A_21 H11A_21 109.5 . . ?
C11_21 C11A_21 H11B_21 109.5 . . ?
H11A_21 C11A_21 H11B_21 109.5 . . ?
C11_21 C11A_21 H11C_21 109.5 . . ?
H11A_21 C11A_21 H11C_21 109.5 . . ?
H11B_21 C11A_21 H11C_21 109.5 . . ?
C17_21 C17A_21 H17A_21 109.5 . . ?
C17_21 C17A_21 H17B_21 109.5 . . ?
H17A_21 C17A_21 H17B_21 109.5 . . ?
C17_21 C17A_21 H17C_21 109.5 . . ?
H17A_21 C17A_21 H17C_21 109.5 . . ?
H17B_21 C17A_21 H17C_21 109.5 . . ?
C18_21 C18A_21 H18A_21 109.5 . . ?
C18_21 C18A_21 H18B_21 109.5 . . ?
H18A_21 C18A_21 H18B_21 109.5 . . ?
C18_21 C18A_21 H18C_21 109.5 . . ?
H18A_21 C18A_21 H18C_21 109.5 . . ?
H18B_21 C18A_21 H18C_21 109.5 . . ?
C23_21 C23A_21 H23A_21 109.5 . . ?
C23_21 C23A_21 H23B_21 109.5 . . ?
H23A_21 C23A_21 H23B_21 109.5 . . ?
C23_21 C23A_21 H23C_21 109.5 . . ?
H23A_21 C23A_21 H23C_21 109.5 . . ?
H23B_21 C23A_21 H23C_21 109.5 . . ?
C24_21 C24A_21 H24A_21 109.5 . . ?
C24_21 C24A_21 H24B_21 109.5 . . ?
H24A_21 C24A_21 H24B_21 109.5 . . ?
C24_21 C24A_21 H24C_21 109.5 . . ?
H24A_21 C24A_21 H24C_21 109.5 . . ?
H24B_21 C24A_21 H24C_21 109.5 . . ?
C2_22 C1_22 C6_22 112.5(11) . . ?
C2_22 C1_22 B7_22 123.6(14) . . ?
C6_22 C1_22 B7_22 123.9(13) . . ?
N3_22 C2_22 C1_22 127.2(12) . . ?
N3_22 C2_22 H2_22 116.4 . . ?
C1_22 C2_22 H2_22 116.4 . . ?
C4_22 N3_22 C2_22 118.0(12) . . ?
C4_22 N3_22 Pd22_201 121.8(14) . . ?
C2_22 N3_22 Pd22_201 120.1(14) . . ?
N3_22 C4_22 C5_22 121.3(12) . . ?
N3_22 C4_22 H4_22 119.4 . . ?
C5_22 C4_22 H4_22 119.4 . . ?
C4_22 C5_22 C6_22 118.5(11) . . ?
C4_22 C5_22 H5_22 120.7 . . ?
C6_22 C5_22 H5_22 120.7 . . ?
C5_22 C6_22 C1_22 122.5(12) . . ?
C5_22 C6_22 H6_22 118.8 . . ?
C1_22 C6_22 H6_22 118.8 . . ?
O15_22 B7_22 O8_22 110.1(18) . . ?
O15_22 B7_22 O21_22 113.7(19) . . ?
O8_22 B7_22 O21_22 111.6(19) . . ?
O15_22 B7_22 C1_22 108.3(15) . . ?
O8_22 B7_22 C1_22 105.5(15) . . ?
O21_22 B7_22 C1_22 107.2(14) . . ?
N9_22 O8_22 B7_22 110.9(16) . . ?
C10_22 N9_22 O8_22 119.1(17) . . ?
C10_22 N9_22 Fe22_202 115.5(14) . . ?
O8_22 N9_22 Fe22_202 124.5(14) . . ?
N9_22 C10_22 C11_22 113.5(15) . . ?
N9_22 C10_22 C10A_22 124.2(16) . . ?
C11_22 C10_22 C10A_22 122.3(16) . . ?
N12_22 C11_22 C10_22 113.3(15) . . ?
N12_22 C11_22 C11A_22 124.4(17) . . ?
C10_22 C11_22 C11A_22 122.2(17) . . ?
C11_22 N12_22 O13_22 119.8(18) . . ?
C11_22 N12_22 Fe22_202 115.4(14) . . ?
O13_22 N12_22 Fe22_202 122.9(14) . . ?
N12_22 O13_22 B14_22 112.8(17) . . ?
O26_22 B14_22 O20_22 111.9(19) . . ?
O26_22 B14_22 O13_22 109.5(19) . . ?
O20_22 B14_22 O13_22 112.6(18) . . ?
O26_22 B14_22 C27_22 108.1(15) . . ?
O20_22 B14_22 C27_22 108.3(15) . . ?
O13_22 B14_22 C27_22 106.3(15) . . ?
N16_22 O15_22 B7_22 111.6(16) . . ?
C17_22 N16_22 O15_22 121.7(17) . . ?
C17_22 N16_22 Fe22_202 115.5(14) . . ?
O15_22 N16_22 Fe22_202 122.4(14) . . ?
N16_22 C17_22 C18_22 114.0(15) . . ?
N16_22 C17_22 C17A_22 123.2(16) . . ?
C18_22 C17_22 C17A_22 122.8(16) . . ?
N19_22 C18_22 C17_22 110.7(15) . . ?
N19_22 C18_22 C18A_22 124.6(16) . . ?
C17_22 C18_22 C18A_22 124.7(16) . . ?
C18_22 N19_22 O20_22 116.6(17) . . ?
C18_22 N19_22 Fe22_202 120.0(14) . . ?
O20_22 N19_22 Fe22_202 123.2(13) . . ?
N19_22 O20_22 B14_22 111.0(16) . . ?
N22_22 O21_22 B7_22 112.1(17) . . ?
C23_22 N22_22 O21_22 120.2(18) . . ?
C23_22 N22_22 Fe22_202 116.7(14) . . ?
O21_22 N22_22 Fe22_202 122.6(14) . . ?
N22_22 C23_22 C24_22 112.3(15) . . ?
N22_22 C23_22 C23A_22 122.6(16) . . ?
C24_22 C23_22 C23A_22 125.1(16) . . ?
N25_22 C24_22 C23_22 113.2(15) . . ?
N25_22 C24_22 C24A_22 123.9(16) . . ?
C23_22 C24_22 C24A_22 122.9(16) . . ?
C24_22 N25_22 O26_22 118.0(17) . . ?
C24_22 N25_22 Fe22_202 117.7(14) . . ?
O26_22 N25_22 Fe22_202 123.6(14) . . ?
N25_22 O26_22 B14_22 111.7(16) . . ?
C28_22 C27_22 C32_22 113.3(12) . . ?
C28_22 C27_22 B14_22 122.4(14) . . ?
C32_22 C27_22 B14_22 124.3(13) . . ?
N29_22 C28_22 C27_22 127.1(12) . . ?
N29_22 C28_22 H28_22 116.4 . . ?
C27_22 C28_22 H28_22 116.4 . . ?
C28_22 N29_22 C30_22 116.9(12) . . ?
C28_22 N29_22 Pd23_201 120.4(15) . . ?
C30_22 N29_22 Pd23_201 122.7(15) . . ?
N29_22 C30_22 C31_22 122.7(12) . . ?
N29_22 C30_22 H30_22 118.6 . . ?
C31_22 C30_22 H30_22 118.6 . . ?
C30_22 C31_22 C32_22 117.8(11) . . ?
C30_22 C31_22 H31_22 121.1 . . ?
C32_22 C31_22 H31_22 121.1 . . ?
C31_22 C32_22 C27_22 122.1(12) . . ?
C31_22 C32_22 H32_22 118.9 . . ?
C27_22 C32_22 H32_22 118.9 . . ?
C10_22 C10A_22 H10A_22 109.5 . . ?
C10_22 C10A_22 H10B_22 109.5 . . ?
H10A_22 C10A_22 H10B_22 109.5 . . ?
C10_22 C10A_22 H10C_22 109.5 . . ?
H10A_22 C10A_22 H10C_22 109.5 . . ?
H10B_22 C10A_22 H10C_22 109.5 . . ?
C11_22 C11A_22 H11A_22 109.5 . . ?
C11_22 C11A_22 H11B_22 109.5 . . ?
H11A_22 C11A_22 H11B_22 109.5 . . ?
C11_22 C11A_22 H11C_22 109.5 . . ?
H11A_22 C11A_22 H11C_22 109.5 . . ?
H11B_22 C11A_22 H11C_22 109.5 . . ?
C17_22 C17A_22 H17A_22 109.5 . . ?
C17_22 C17A_22 H17B_22 109.5 . . ?
H17A_22 C17A_22 H17B_22 109.5 . . ?
C17_22 C17A_22 H17C_22 109.5 . . ?
H17A_22 C17A_22 H17C_22 109.5 . . ?
H17B_22 C17A_22 H17C_22 109.5 . . ?
C18_22 C18A_22 H18A_22 109.5 . . ?
C18_22 C18A_22 H18B_22 109.5 . . ?
H18A_22 C18A_22 H18B_22 109.5 . . ?
C18_22 C18A_22 H18C_22 109.5 . . ?
H18A_22 C18A_22 H18C_22 109.5 . . ?
H18B_22 C18A_22 H18C_22 109.5 . . ?
C23_22 C23A_22 H23A_22 109.5 . . ?
C23_22 C23A_22 H23B_22 109.5 . . ?
H23A_22 C23A_22 H23B_22 109.5 . . ?
C23_22 C23A_22 H23C_22 109.5 . . ?
H23A_22 C23A_22 H23C_22 109.5 . . ?
H23B_22 C23A_22 H23C_22 109.5 . . ?
C24_22 C24A_22 H24A_22 109.5 . . ?
C24_22 C24A_22 H24B_22 109.5 . . ?
H24A_22 C24A_22 H24B_22 109.5 . . ?
C24_22 C24A_22 H24C_22 109.5 . . ?
H24A_22 C24A_22 H24C_22 109.5 . . ?
H24B_22 C24A_22 H24C_22 109.5 . . ?
C2_23 C1_23 C6_23 113.2(12) . . ?
C2_23 C1_23 B7_23 123.8(14) . . ?
C6_23 C1_23 B7_23 123.0(13) . . ?
N3_23 C2_23 C1_23 126.9(13) . . ?
N3_23 C2_23 H2_23 116.6 . . ?
C1_23 C2_23 H2_23 116.6 . . ?
C2_23 N3_23 C4_23 117.0(12) . . ?
C2_23 N3_23 Pd23_201 121.1(16) . . ?
C4_23 N3_23 Pd23_201 121.5(16) . . ?
N3_23 C4_23 C5_23 122.9(13) . . ?
N3_23 C4_23 H4_23 118.5 . . ?
C5_23 C4_23 H4_23 118.5 . . ?
C4_23 C5_23 C6_23 117.3(11) . . ?
C4_23 C5_23 H5_23 121.3 . . ?
C6_23 C5_23 H5_23 121.3 . . ?
C5_23 C6_23 C1_23 122.6(12) . . ?
C5_23 C6_23 H6_23 118.7 . . ?
C1_23 C6_23 H6_23 118.7 . . ?
O8_23 B7_23 O15_23 108.7(19) . . ?
O8_23 B7_23 O21_23 111(2) . . ?
O15_23 B7_23 O21_23 113(2) . . ?
O8_23 B7_23 C1_23 110.6(16) . . ?
O15_23 B7_23 C1_23 106.9(16) . . ?
O21_23 B7_23 C1_23 105.9(15) . . ?
N9_23 O8_23 B7_23 113.4(17) . . ?
C10_23 N9_23 O8_23 121.4(18) . . ?
C10_23 N9_23 Fe23_202 115.9(15) . . ?
O8_23 N9_23 Fe23_202 122.7(15) . . ?
N9_23 C10_23 C11_23 113.9(15) . . ?
N9_23 C10_23 C10A_23 123.1(16) . . ?
C11_23 C10_23 C10A_23 123.0(16) . . ?
N12_23 C11_23 C10_23 112.6(15) . . ?
N12_23 C11_23 C11A_23 123.8(16) . . ?
C10_23 C11_23 C11A_23 123.5(17) . . ?
C11_23 N12_23 O13_23 120.6(18) . . ?
C11_23 N12_23 Fe23_202 116.0(14) . . ?
O13_23 N12_23 Fe23_202 121.5(15) . . ?
N12_23 O13_23 B14_23 113.9(17) . . ?
O20_23 B14_23 O26_23 111.3(19) . . ?
O20_23 B14_23 O13_23 110.6(18) . . ?
O26_23 B14_23 O13_23 110.8(18) . . ?
O20_23 B14_23 C27_23 106.6(15) . . ?
O26_23 B14_23 C27_23 110.3(15) . . ?
O13_23 B14_23 C27_23 107.1(15) . . ?
N16_23 O15_23 B7_23 110.9(17) . . ?
C17_23 N16_23 O15_23 121.1(18) . . ?
C17_23 N16_23 Fe23_202 116.1(15) . . ?
O15_23 N16_23 Fe23_202 122.7(14) . . ?
N16_23 C17_23 C18_23 114.3(15) . . ?
N16_23 C17_23 C17A_23 123.3(16) . . ?
C18_23 C17_23 C17A_23 122.5(16) . . ?
N19_23 C18_23 C17_23 110.8(15) . . ?
N19_23 C18_23 C18A_23 122.8(16) . . ?
C17_23 C18_23 C18A_23 126.4(17) . . ?
C18_23 N19_23 O20_23 118.1(17) . . ?
C18_23 N19_23 Fe23_202 119.0(14) . . ?
O20_23 N19_23 Fe23_202 122.2(14) . . ?
N19_23 O20_23 B14_23 112.9(16) . . ?
N22_23 O21_23 B7_23 111.0(17) . . ?
C23_23 N22_23 O21_23 120.0(18) . . ?
C23_23 N22_23 Fe23_202 116.0(14) . . ?
O21_23 N22_23 Fe23_202 123.2(14) . . ?
N22_23 C23_23 C24_23 113.3(15) . . ?
N22_23 C23_23 C23A_23 122.5(16) . . ?
C24_23 C23_23 C23A_23 124.3(16) . . ?
N25_23 C24_23 C23_23 114.3(15) . . ?
N25_23 C24_23 C24A_23 123.4(16) . . ?
C23_23 C24_23 C24A_23 122.4(16) . . ?
C24_23 N25_23 O26_23 121.0(18) . . ?
C24_23 N25_23 Fe23_202 115.9(14) . . ?
O26_23 N25_23 Fe23_202 123.0(14) . . ?
N25_23 O26_23 B14_23 111.8(16) . . ?
C28_23 C27_23 C32_23 113.1(11) . . ?
C28_23 C27_23 B14_23 123.5(14) . . ?
C32_23 C27_23 B14_23 123.3(13) . . ?
N29_23 C28_23 C27_23 127.0(12) . . ?
N29_23 C28_23 H28_23 116.5 . . ?
C27_23 C28_23 H28_23 116.5 . . ?
C28_23 N29_23 C30_23 117.1(11) . . ?
C28_23 N29_23 Pd24_201 116.6(14) . . ?
C30_23 N29_23 Pd24_201 126.3(15) . . ?
N29_23 C30_23 C31_23 122.5(12) . . ?
N29_23 C30_23 H30_23 118.7 . . ?
C31_23 C30_23 H30_23 118.7 . . ?
C30_23 C31_23 C32_23 117.9(11) . . ?
C30_23 C31_23 H31_23 121.0 . . ?
C32_23 C31_23 H31_23 121.0 . . ?
C31_23 C32_23 C27_23 122.2(12) . . ?
C31_23 C32_23 H32_23 118.9 . . ?
C27_23 C32_23 H32_23 118.9 . . ?
C10_23 C10A_23 H10A_23 109.5 . . ?
C10_23 C10A_23 H10B_23 109.5 . . ?
H10A_23 C10A_23 H10B_23 109.5 . . ?
C10_23 C10A_23 H10C_23 109.5 . . ?
H10A_23 C10A_23 H10C_23 109.5 . . ?
H10B_23 C10A_23 H10C_23 109.5 . . ?
C11_23 C11A_23 H11A_23 109.5 . . ?
C11_23 C11A_23 H11B_23 109.5 . . ?
H11A_23 C11A_23 H11B_23 109.5 . . ?
C11_23 C11A_23 H11C_23 109.5 . . ?
H11A_23 C11A_23 H11C_23 109.5 . . ?
H11B_23 C11A_23 H11C_23 109.5 . . ?
C17_23 C17A_23 H17A_23 109.5 . . ?
C17_23 C17A_23 H17B_23 109.5 . . ?
H17A_23 C17A_23 H17B_23 109.5 . . ?
C17_23 C17A_23 H17C_23 109.5 . . ?
H17A_23 C17A_23 H17C_23 109.5 . . ?
H17B_23 C17A_23 H17C_23 109.5 . . ?
C18_23 C18A_23 H18A_23 109.5 . . ?
C18_23 C18A_23 H18B_23 109.5 . . ?
H18A_23 C18A_23 H18B_23 109.5 . . ?
C18_23 C18A_23 H18C_23 109.5 . . ?
H18A_23 C18A_23 H18C_23 109.5 . . ?
H18B_23 C18A_23 H18C_23 109.5 . . ?
C23_23 C23A_23 H23A_23 109.5 . . ?
C23_23 C23A_23 H23B_23 109.5 . . ?
H23A_23 C23A_23 H23B_23 109.5 . . ?
C23_23 C23A_23 H23C_23 109.5 . . ?
H23A_23 C23A_23 H23C_23 109.5 . . ?
H23B_23 C23A_23 H23C_23 109.5 . . ?
C24_23 C24A_23 H24A_23 109.5 . . ?
C24_23 C24A_23 H24B_23 109.5 . . ?
H24A_23 C24A_23 H24B_23 109.5 . . ?
C24_23 C24A_23 H24C_23 109.5 . . ?
H24A_23 C24A_23 H24C_23 109.5 . . ?
H24B_23 C24A_23 H24C_23 109.5 . . ?
C2_24 C1_24 C6_24 113.1(11) . . ?
C2_24 C1_24 B7_24 123.1(13) . . ?
C6_24 C1_24 B7_24 123.7(12) . . ?
N3_24 C2_24 C1_24 126.9(12) . . ?
N3_24 C2_24 H2_24 116.5 . . ?
C1_24 C2_24 H2_24 116.5 . . ?
C2_24 N3_24 C4_24 117.5(11) . . ?
C2_24 N3_24 Pd21_201 119.7(13) . . ?
C4_24 N3_24 Pd21_201 122.7(13) . . ?
N3_24 C4_24 C5_24 122.0(12) . . ?
N3_24 C4_24 H4_24 119.0 . . ?
C5_24 C4_24 H4_24 119.0 . . ?
C6_24 C5_24 C4_24 117.7(11) . . ?
C6_24 C5_24 H5_24 121.1 . . ?
C4_24 C5_24 H5_24 121.1 . . ?
C5_24 C6_24 C1_24 122.7(12) . . ?
C5_24 C6_24 H6_24 118.7 . . ?
C1_24 C6_24 H6_24 118.7 . . ?
O21_24 B7_24 O8_24 110.6(18) . . ?
O21_24 B7_24 O15_24 115.1(18) . . ?
O8_24 B7_24 O15_24 109.3(18) . . ?
O21_24 B7_24 C1_24 105.9(15) . . ?
O8_24 B7_24 C1_24 110.2(14) . . ?
O15_24 B7_24 C1_24 105.6(14) . . ?
N9_24 O8_24 B7_24 111.8(15) . . ?
C10_24 N9_24 O8_24 118.6(16) . . ?
C10_24 N9_24 Fe24_202 118.2(13) . . ?
O8_24 N9_24 Fe24_202 122.7(13) . . ?
N9_24 C10_24 C11_24 111.9(14) . . ?
N9_24 C10_24 C10A_24 123.9(16) . . ?
C11_24 C10_24 C10A_24 124.2(16) . . ?
N12_24 C11_24 C10_24 113.1(15) . . ?
N12_24 C11_24 C11A_24 125.1(16) . . ?
C10_24 C11_24 C11A_24 121.7(15) . . ?
C11_24 N12_24 O13_24 119.4(17) . . ?
C11_24 N12_24 Fe24_202 116.5(14) . . ?
O13_24 N12_24 Fe24_202 123.8(14) . . ?
N12_24 O13_24 B14_24 110.7(16) . . ?
O26_24 B14_24 O13_24 110.6(19) . . ?
O26_24 B14_24 O20_24 111.8(19) . . ?
O13_24 B14_24 O20_24 111.5(19) . . ?
O26_24 B14_24 C27_24 107.1(15) . . ?
O13_24 B14_24 C27_24 106.8(15) . . ?
O20_24 B14_24 C27_24 108.7(15) . . ?
N16_24 O15_24 B7_24 111.9(15) . . ?
C17_24 N16_24 O15_24 120.4(17) . . ?
C17_24 N16_24 Fe24_202 118.5(14) . . ?
O15_24 N16_24 Fe24_202 121.1(13) . . ?
N16_24 C17_24 C18_24 112.2(14) . . ?
N16_24 C17_24 C17A_24 123.3(16) . . ?
C18_24 C17_24 C17A_24 124.5(15) . . ?
N19_24 C18_24 C17_24 111.5(15) . . ?
N19_24 C18_24 C18A_24 124.0(16) . . ?
C17_24 C18_24 C18A_24 124.5(16) . . ?
C18_24 N19_24 O20_24 119.2(18) . . ?
C18_24 N19_24 Fe24_202 118.6(14) . . ?
O20_24 N19_24 Fe24_202 122.1(14) . . ?
N19_24 O20_24 B14_24 112.8(16) . . ?
N22_24 O21_24 B7_24 109.2(16) . . ?
C23_24 N22_24 O21_24 116.7(17) . . ?
C23_24 N22_24 Fe24_202 118.7(14) . . ?
O21_24 N22_24 Fe24_202 124.5(14) . . ?
N22_24 C23_24 C24_24 110.5(15) . . ?
N22_24 C23_24 C23A_24 124.5(16) . . ?
C24_24 C23_24 C23A_24 125.0(16) . . ?
N25_24 C24_24 C23_24 114.8(15) . . ?
N25_24 C24_24 C24A_24 124.1(16) . . ?
C23_24 C24_24 C24A_24 121.1(16) . . ?
C24_24 N25_24 O26_24 120.4(17) . . ?
C24_24 N25_24 Fe24_202 115.6(14) . . ?
O26_24 N25_24 Fe24_202 122.8(14) . . ?
N25_24 O26_24 B14_24 111.2(16) . . ?
C28_24 C27_24 C32_24 112.5(12) . . ?
C28_24 C27_24 B14_24 124.8(14) . . ?
C32_24 C27_24 B14_24 122.7(13) . . ?
N29_24 C28_24 C27_24 126.9(12) . . ?
N29_24 C28_24 H28_24 116.5 . . ?
C27_24 C28_24 H28_24 116.5 . . ?
C30_24 N29_24 C28_24 118.1(12) . . ?
C30_24 N29_24 Pd24_201 122.0(14) . . ?
C28_24 N29_24 Pd24_201 119.6(14) . . ?
N29_24 C30_24 C31_24 121.6(12) . . ?
N29_24 C30_24 H30_24 119.2 . . ?
C31_24 C30_24 H30_24 119.2 . . ?
C32_24 C31_24 C30_24 117.8(11) . . ?
C32_24 C31_24 H31_24 121.1 . . ?
C30_24 C31_24 H31_24 121.1 . . ?
C31_24 C32_24 C27_24 123.0(12) . . ?
C31_24 C32_24 H32_24 118.5 . . ?
C27_24 C32_24 H32_24 118.5 . . ?
C10_24 C10A_24 H10A_24 109.5 . . ?
C10_24 C10A_24 H10B_24 109.5 . . ?
H10A_24 C10A_24 H10B_24 109.5 . . ?
C10_24 C10A_24 H10C_24 109.5 . . ?
H10A_24 C10A_24 H10C_24 109.5 . . ?
H10B_24 C10A_24 H10C_24 109.5 . . ?
C11_24 C11A_24 H11A_24 109.5 . . ?
C11_24 C11A_24 H11B_24 109.5 . . ?
H11A_24 C11A_24 H11B_24 109.5 . . ?
C11_24 C11A_24 H11C_24 109.5 . . ?
H11A_24 C11A_24 H11C_24 109.5 . . ?
H11B_24 C11A_24 H11C_24 109.5 . . ?
C17_24 C17A_24 H17A_24 109.5 . . ?
C17_24 C17A_24 H17B_24 109.5 . . ?
H17A_24 C17A_24 H17B_24 109.5 . . ?
C17_24 C17A_24 H17C_24 109.5 . . ?
H17A_24 C17A_24 H17C_24 109.5 . . ?
H17B_24 C17A_24 H17C_24 109.5 . . ?
C18_24 C18A_24 H18A_24 109.5 . . ?
C18_24 C18A_24 H18B_24 109.5 . . ?
H18A_24 C18A_24 H18B_24 109.5 . . ?
C18_24 C18A_24 H18C_24 109.5 . . ?
H18A_24 C18A_24 H18C_24 109.5 . . ?
H18B_24 C18A_24 H18C_24 109.5 . . ?
C23_24 C23A_24 H23A_24 109.5 . . ?
C23_24 C23A_24 H23B_24 109.5 . . ?
H23A_24 C23A_24 H23B_24 109.5 . . ?
C23_24 C23A_24 H23C_24 109.5 . . ?
H23A_24 C23A_24 H23C_24 109.5 . . ?
H23B_24 C23A_24 H23C_24 109.5 . . ?
C24_24 C24A_24 H24A_24 109.5 . . ?
C24_24 C24A_24 H24B_24 109.5 . . ?
H24A_24 C24A_24 H24B_24 109.5 . . ?
C24_24 C24A_24 H24C_24 109.5 . . ?
H24A_24 C24A_24 H24C_24 109.5 . . ?
H24B_24 C24A_24 H24C_24 109.5 . . ?
C2_25 C1_25 C6_25 111.7(11) . . ?
C2_25 C1_25 B7_25 125.1(14) . . ?
C6_25 C1_25 B7_25 123.1(12) . . ?
N3_25 C2_25 C1_25 127.1(12) . . ?
N3_25 C2_25 H2_25 116.5 . . ?
C1_25 C2_25 H2_25 116.5 . . ?
C4_25 N3_25 C2_25 118.3(11) . . ?
C4_25 N3_25 Pd21_201 115.5(13) . . ?
C2_25 N3_25 Pd21_201 125.7(13) . . ?
N3_25 C4_25 C5_25 121.2(12) . . ?
N3_25 C4_25 H4_25 119.4 . . ?
C5_25 C4_25 H4_25 119.4 . . ?
C6_25 C5_25 C4_25 117.6(11) . . ?
C6_25 C5_25 H5_25 121.2 . . ?
C4_25 C5_25 H5_25 121.2 . . ?
C5_25 C6_25 C1_25 124.0(12) . . ?
C5_25 C6_25 H6_25 118.0 . . ?
C1_25 C6_25 H6_25 118.0 . . ?
O8_25 B7_25 O15_25 110.4(18) . . ?
O8_25 B7_25 O21_25 111.8(18) . . ?
O15_25 B7_25 O21_25 111.6(19) . . ?
O8_25 B7_25 C1_25 110.8(15) . . ?
O15_25 B7_25 C1_25 106.7(15) . . ?
O21_25 B7_25 C1_25 105.3(14) . . ?
N9_25 O8_25 B7_25 112.6(16) . . ?
C10_25 N9_25 O8_25 120.3(17) . . ?
C10_25 N9_25 Fe25_202 117.3(14) . . ?
O8_25 N9_25 Fe25_202 122.3(13) . . ?
N9_25 C10_25 C11_25 112.9(15) . . ?
N9_25 C10_25 C10A_25 126.0(16) . . ?
C11_25 C10_25 C10A_25 121.1(15) . . ?
N12_25 C11_25 C10_25 113.7(15) . . ?
N12_25 C11_25 C11A_25 125.8(17) . . ?
C10_25 C11_25 C11A_25 120.4(16) . . ?
C11_25 N12_25 O13_25 120.5(18) . . ?
C11_25 N12_25 Fe25_202 116.5(14) . . ?
O13_25 N12_25 Fe25_202 123.0(14) . . ?
N12_25 O13_25 B14_25 112.9(17) . . ?
O20_25 B14_25 O13_25 108.4(19) . . ?
O20_25 B14_25 O26_25 109.2(19) . . ?
O13_25 B14_25 O26_25 111.1(19) . . ?
O20_25 B14_25 C27_25 112.3(15) . . ?
O13_25 B14_25 C27_25 108.6(15) . . ?
O26_25 B14_25 C27_25 107.2(15) . . ?
N16_25 O15_25 B7_25 114.7(17) . . ?
C17_25 N16_25 O15_25 121.3(18) . . ?
C17_25 N16_25 Fe25_202 117.9(14) . . ?
O15_25 N16_25 Fe25_202 120.8(14) . . ?
N16_25 C17_25 C18_25 114.2(15) . . ?
N16_25 C17_25 C17A_25 124.7(16) . . ?
C18_25 C17_25 C17A_25 121.0(16) . . ?
N19_25 C18_25 C17_25 110.0(15) . . ?
N19_25 C18_25 C18A_25 125.3(17) . . ?
C17_25 C18_25 C18A_25 124.6(16) . . ?
C18_25 N19_25 O20_25 119.8(18) . . ?
C18_25 N19_25 Fe25_202 119.6(15) . . ?
O20_25 N19_25 Fe25_202 120.0(14) . . ?
N19_25 O20_25 B14_25 116.5(17) . . ?
N22_25 O21_25 B7_25 111.0(15) . . ?
C23_25 N22_25 O21_25 117.8(17) . . ?
C23_25 N22_25 Fe25_202 117.8(14) . . ?
O21_25 N22_25 Fe25_202 124.2(14) . . ?
N22_25 C23_25 C24_25 112.0(15) . . ?
N22_25 C23_25 C23A_25 125.0(16) . . ?
C24_25 C23_25 C23A_25 123.0(16) . . ?
N25_25 C24_25 C23_25 113.8(15) . . ?
N25_25 C24_25 C24A_25 125.1(16) . . ?
C23_25 C24_25 C24A_25 121.2(16) . . ?
C24_25 N25_25 O26_25 120.6(18) . . ?
C24_25 N25_25 Fe25_202 116.3(14) . . ?
O26_25 N25_25 Fe25_202 122.9(14) . . ?
N25_25 O26_25 B14_25 113.7(17) . . ?
C28_25 C27_25 C32_25 112.2(11) . . ?
C28_25 C27_25 B14_25 124.4(14) . . ?
C32_25 C27_25 B14_25 123.4(13) . . ?
N29_25 C28_25 C27_25 127.2(12) . . ?
N29_25 C28_25 H28_25 116.4 . . ?
C27_25 C28_25 H28_25 116.4 . . ?
C30_25 N29_25 C28_25 117.5(11) . . ?
C30_25 N29_25 Pd25_201 119.8(14) . . ?
C28_25 N29_25 Pd25_201 122.2(14) . . ?
N29_25 C30_25 C31_25 122.4(12) . . ?
N29_25 C30_25 H30_25 118.8 . . ?
C31_25 C30_25 H30_25 118.8 . . ?
C30_25 C31_25 C32_25 117.0(11) . . ?
C30_25 C31_25 H31_25 121.5 . . ?
C32_25 C31_25 H31_25 121.5 . . ?
C31_25 C32_25 C27_25 123.8(12) . . ?
C31_25 C32_25 H32_25 118.1 . . ?
C27_25 C32_25 H32_25 118.1 . . ?
C10_25 C10A_25 H10A_25 109.5 . . ?
C10_25 C10A_25 H10B_25 109.5 . . ?
H10A_25 C10A_25 H10B_25 109.5 . . ?
C10_25 C10A_25 H10C_25 109.5 . . ?
H10A_25 C10A_25 H10C_25 109.5 . . ?
H10B_25 C10A_25 H10C_25 109.5 . . ?
C11_25 C11A_25 H11A_25 109.5 . . ?
C11_25 C11A_25 H11B_25 109.5 . . ?
H11A_25 C11A_25 H11B_25 109.5 . . ?
C11_25 C11A_25 H11C_25 109.5 . . ?
H11A_25 C11A_25 H11C_25 109.5 . . ?
H11B_25 C11A_25 H11C_25 109.5 . . ?
C17_25 C17A_25 H17A_25 109.5 . . ?
C17_25 C17A_25 H17B_25 109.5 . . ?
H17A_25 C17A_25 H17B_25 109.5 . . ?
C17_25 C17A_25 H17C_25 109.5 . . ?
H17A_25 C17A_25 H17C_25 109.5 . . ?
H17B_25 C17A_25 H17C_25 109.5 . . ?
C18_25 C18A_25 H18A_25 109.5 . . ?
C18_25 C18A_25 H18B_25 109.5 . . ?
H18A_25 C18A_25 H18B_25 109.5 . . ?
C18_25 C18A_25 H18C_25 109.5 . . ?
H18A_25 C18A_25 H18C_25 109.5 . . ?
H18B_25 C18A_25 H18C_25 109.5 . . ?
C23_25 C23A_25 H23A_25 109.5 . . ?
C23_25 C23A_25 H23B_25 109.5 . . ?
H23A_25 C23A_25 H23B_25 109.5 . . ?
C23_25 C23A_25 H23C_25 109.5 . . ?
H23A_25 C23A_25 H23C_25 109.5 . . ?
H23B_25 C23A_25 H23C_25 109.5 . . ?
C24_25 C24A_25 H24A_25 109.5 . . ?
C24_25 C24A_25 H24B_25 109.5 . . ?
H24A_25 C24A_25 H24B_25 109.5 . . ?
C24_25 C24A_25 H24C_25 109.5 . . ?
H24A_25 C24A_25 H24C_25 109.5 . . ?
H24B_25 C24A_25 H24C_25 109.5 . . ?
C2_26 C1_26 C6_26 113.5(12) . . ?
C2_26 C1_26 B7_26 124.8(14) . . ?
C6_26 C1_26 B7_26 121.7(13) . . ?
N3_26 C2_26 C1_26 125.7(12) . . ?
N3_26 C2_26 H2_26 117.2 . . ?
C1_26 C2_26 H2_26 117.2 . . ?
C2_26 N3_26 C4_26 118.4(12) . . ?
C2_26 N3_26 Pd25_201 126.5(15) . . ?
C4_26 N3_26 Pd25_201 115.0(15) . . ?
N3_26 C4_26 C5_26 122.4(12) . . ?
N3_26 C4_26 H4_26 118.8 . . ?
C5_26 C4_26 H4_26 118.8 . . ?
C6_26 C5_26 C4_26 116.9(11) . . ?
C6_26 C5_26 H5_26 121.6 . . ?
C4_26 C5_26 H5_26 121.6 . . ?
C5_26 C6_26 C1_26 123.2(12) . . ?
C5_26 C6_26 H6_26 118.4 . . ?
C1_26 C6_26 H6_26 118.4 . . ?
O8_26 B7_26 O21_26 110(2) . . ?
O8_26 B7_26 O15_26 112(2) . . ?
O21_26 B7_26 O15_26 113(2) . . ?
O8_26 B7_26 C1_26 107.9(16) . . ?
O21_26 B7_26 C1_26 110.5(16) . . ?
O15_26 B7_26 C1_26 104.1(16) . . ?
N9_26 O8_26 B7_26 113.8(18) . . ?
C10_26 N9_26 O8_26 120.1(18) . . ?
C10_26 N9_26 Fe26_202 115.9(15) . . ?
O8_26 N9_26 Fe26_202 123.3(15) . . ?
N9_26 C10_26 C11_26 112.9(15) . . ?
N9_26 C10_26 C10A_26 124.7(16) . . ?
C11_26 C10_26 C10A_26 122.5(16) . . ?
N12_26 C11_26 C10_26 112.1(15) . . ?
N12_26 C11_26 C11A_26 125.4(16) . . ?
C10_26 C11_26 C11A_26 122.5(16) . . ?
C11_26 N12_26 O13_26 117.1(18) . . ?
C11_26 N12_26 Fe26_202 118.7(15) . . ?
O13_26 N12_26 Fe26_202 124.2(15) . . ?
N12_26 O13_26 B14_26 114.2(17) . . ?
O20_26 B14_26 O26_26 112(2) . . ?
O20_26 B14_26 O13_26 111(2) . . ?
O26_26 B14_26 O13_26 106(2) . . ?
O20_26 B14_26 C27_26 112.4(17) . . ?
O26_26 B14_26 C27_26 106.5(16) . . ?
O13_26 B14_26 C27_26 108.7(16) . . ?
N16_26 O15_26 B7_26 112.3(18) . . ?
C17_26 N16_26 O15_26 117.8(18) . . ?
C17_26 N16_26 Fe26_202 118.6(15) . . ?
O15_26 N16_26 Fe26_202 123.6(15) . . ?
N16_26 C17_26 C18_26 112.0(16) . . ?
N16_26 C17_26 C17A_26 125.0(17) . . ?
C18_26 C17_26 C17A_26 123.0(17) . . ?
N19_26 C18_26 C17_26 112.5(15) . . ?
N19_26 C18_26 C18A_26 124.7(17) . . ?
C17_26 C18_26 C18A_26 122.8(17) . . ?
C18_26 N19_26 O20_26 118.4(18) . . ?
C18_26 N19_26 Fe26_202 118.3(15) . . ?
O20_26 N19_26 Fe26_202 123.3(15) . . ?
N19_26 O20_26 B14_26 114.5(18) . . ?
N22_26 O21_26 B7_26 111.7(18) . . ?
C23_26 N22_26 O21_26 119.7(19) . . ?
C23_26 N22_26 Fe26_202 116.3(15) . . ?
O21_26 N22_26 Fe26_202 123.9(15) . . ?
N22_26 C23_26 C24_26 113.1(15) . . ?
N22_26 C23_26 C23A_26 122.9(17) . . ?
C24_26 C23_26 C23A_26 123.9(17) . . ?
N25_26 C24_26 C23_26 113.1(15) . . ?
N25_26 C24_26 C24A_26 124.0(17) . . ?
C23_26 C24_26 C24A_26 122.9(17) . . ?
C24_26 N25_26 O26_26 119.0(18) . . ?
C24_26 N25_26 Fe26_202 117.4(15) . . ?
O26_26 N25_26 Fe26_202 123.7(15) . . ?
N25_26 O26_26 B14_26 114.7(18) . . ?
C28_26 C27_26 C32_26 112.6(12) . . ?
C28_26 C27_26 B14_26 125.6(14) . . ?
C32_26 C27_26 B14_26 121.8(13) . . ?
N29_26 C28_26 C27_26 127.7(13) . . ?
N29_26 C28_26 H28_26 116.1 . . ?
C27_26 C28_26 H28_26 116.1 . . ?
C28_26 N29_26 C30_26 116.7(12) . . ?
C28_26 N29_26 Pd23_201 123.6(16) . . ?
C30_26 N29_26 Pd23_201 119.3(16) . . ?
N29_26 C30_26 C31_26 122.4(13) . . ?
N29_26 C30_26 H30_26 118.8 . . ?
C31_26 C30_26 H30_26 118.8 . . ?
C30_26 C31_26 C32_26 118.4(11) . . ?
C30_26 C31_26 H31_26 120.8 . . ?
C32_26 C31_26 H31_26 120.8 . . ?
C31_26 C32_26 C27_26 122.2(12) . . ?
C31_26 C32_26 H32_26 118.9 . . ?
C27_26 C32_26 H32_26 118.9 . . ?
C10_26 C10A_26 H10A_26 109.5 . . ?
C10_26 C10A_26 H10B_26 109.5 . . ?
H10A_26 C10A_26 H10B_26 109.5 . . ?
C10_26 C10A_26 H10C_26 109.5 . . ?
H10A_26 C10A_26 H10C_26 109.5 . . ?
H10B_26 C10A_26 H10C_26 109.5 . . ?
C11_26 C11A_26 H11A_26 109.5 . . ?
C11_26 C11A_26 H11B_26 109.5 . . ?
H11A_26 C11A_26 H11B_26 109.5 . . ?
C11_26 C11A_26 H11C_26 109.5 . . ?
H11A_26 C11A_26 H11C_26 109.5 . . ?
H11B_26 C11A_26 H11C_26 109.5 . . ?
C17_26 C17A_26 H17A_26 109.5 . . ?
C17_26 C17A_26 H17B_26 109.5 . . ?
H17A_26 C17A_26 H17B_26 109.5 . . ?
C17_26 C17A_26 H17C_26 109.5 . . ?
H17A_26 C17A_26 H17C_26 109.5 . . ?
H17B_26 C17A_26 H17C_26 109.5 . . ?
C18_26 C18A_26 H18A_26 109.5 . . ?
C18_26 C18A_26 H18B_26 109.5 . . ?
H18A_26 C18A_26 H18B_26 109.5 . . ?
C18_26 C18A_26 H18C_26 109.5 . . ?
H18A_26 C18A_26 H18C_26 109.5 . . ?
H18B_26 C18A_26 H18C_26 109.5 . . ?
C23_26 C23A_26 H23A_26 109.5 . . ?
C23_26 C23A_26 H23B_26 109.5 . . ?
H23A_26 C23A_26 H23B_26 109.5 . . ?
C23_26 C23A_26 H23C_26 109.5 . . ?
H23A_26 C23A_26 H23C_26 109.5 . . ?
H23B_26 C23A_26 H23C_26 109.5 . . ?
C24_26 C24A_26 H24A_26 109.5 . . ?
C24_26 C24A_26 H24B_26 109.5 . . ?
H24A_26 C24A_26 H24B_26 109.5 . . ?
C24_26 C24A_26 H24C_26 109.5 . . ?
H24A_26 C24A_26 H24C_26 109.5 . . ?
H24B_26 C24A_26 H24C_26 109.5 . . ?
C2_27 C1_27 C6_27 112.1(12) . . ?
C2_27 C1_27 B7_27 124.4(14) . . ?
C6_27 C1_27 B7_27 123.5(13) . . ?
N3_27 C2_27 C1_27 127.3(12) . . ?
N3_27 C2_27 H2_27 116.3 . . ?
C1_27 C2_27 H2_27 116.3 . . ?
C4_27 N3_27 C2_27 117.7(12) . . ?
C4_27 N3_27 Pd26_201 121.7(15) . . ?
C2_27 N3_27 Pd26_201 120.6(15) . . ?
N3_27 C4_27 C5_27 121.9(12) . . ?
N3_27 C4_27 H4_27 119.1 . . ?
C5_27 C4_27 H4_27 119.1 . . ?
C6_27 C5_27 C4_27 117.7(11) . . ?
C6_27 C5_27 H5_27 121.2 . . ?
C4_27 C5_27 H5_27 121.2 . . ?
C5_27 C6_27 C1_27 123.3(12) . . ?
C5_27 C6_27 H6_27 118.4 . . ?
C1_27 C6_27 H6_27 118.4 . . ?
O15_27 B7_27 O8_27 114(2) . . ?
O15_27 B7_27 O21_27 110(2) . . ?
O8_27 B7_27 O21_27 109(2) . . ?
O15_27 B7_27 C1_27 109.7(16) . . ?
O8_27 B7_27 C1_27 105.6(16) . . ?
O21_27 B7_27 C1_27 108.3(16) . . ?
N9_27 O8_27 B7_27 111.2(18) . . ?
C10_27 N9_27 O8_27 116.9(19) . . ?
C10_27 N9_27 Fe27_202 117.9(15) . . ?
O8_27 N9_27 Fe27_202 124.9(16) . . ?
N9_27 C10_27 C11_27 112.2(16) . . ?
N9_27 C10_27 C10A_27 123.9(17) . . ?
C11_27 C10_27 C10A_27 124.0(17) . . ?
N12_27 C11_27 C10_27 113.7(16) . . ?
N12_27 C11_27 C11A_27 124.2(17) . . ?
C10_27 C11_27 C11A_27 122.2(17) . . ?
C11_27 N12_27 O13_27 124(2) . . ?
C11_27 N12_27 Fe27_202 115.9(15) . . ?
O13_27 N12_27 Fe27_202 120.0(16) . . ?
N12_27 O13_27 B14_27 115.9(19) . . ?
O13_27 B14_27 O26_27 110(2) . . ?
O13_27 B14_27 O20_27 110(2) . . ?
O26_27 B14_27 O20_27 112(2) . . ?
O13_27 B14_27 C27_27 107.3(16) . . ?
O26_27 B14_27 C27_27 109.8(17) . . ?
O20_27 B14_27 C27_27 107.6(16) . . ?
N16_27 O15_27 B7_27 110.9(17) . . ?
C17_27 N16_27 O15_27 120.6(18) . . ?
C17_27 N16_27 Fe27_202 117.2(15) . . ?
O15_27 N16_27 Fe27_202 122.1(15) . . ?
N16_27 C17_27 C18_27 113.9(16) . . ?
N16_27 C17_27 C17A_27 122.7(17) . . ?
C18_27 C17_27 C17A_27 123.4(17) . . ?
N19_27 C18_27 C17_27 110.2(15) . . ?
N19_27 C18_27 C18A_27 123.1(17) . . ?
C17_27 C18_27 C18A_27 126.7(17) . . ?
C18_27 N19_27 O20_27 116.9(18) . . ?
C18_27 N19_27 Fe27_202 119.9(15) . . ?
O20_27 N19_27 Fe27_202 123.1(15) . . ?
N19_27 O20_27 B14_27 111.7(18) . . ?
N22_27 O21_27 B7_27 110.7(17) . . ?
C23_27 N22_27 O21_27 118.6(18) . . ?
C23_27 N22_27 Fe27_202 116.4(14) . . ?
O21_27 N22_27 Fe27_202 124.9(15) . . ?
N22_27 C23_27 C24_27 112.6(15) . . ?
N22_27 C23_27 C23A_27 123.0(16) . . ?
C24_27 C23_27 C23A_27 124.4(16) . . ?
N25_27 C24_27 C23_27 113.8(16) . . ?
N25_27 C24_27 C24A_27 125.9(17) . . ?
C23_27 C24_27 C24A_27 120.3(16) . . ?
C24_27 N25_27 O26_27 119.7(19) . . ?
C24_27 N25_27 Fe27_202 116.2(15) . . ?
O26_27 N25_27 Fe27_202 124.0(15) . . ?
N25_27 O26_27 B14_27 110.4(18) . . ?
C28_27 C27_27 C32_27 112.8(12) . . ?
C28_27 C27_27 B14_27 124.1(15) . . ?
C32_27 C27_27 B14_27 123.0(13) . . ?
N29_27 C28_27 C27_27 127.1(13) . . ?
N29_27 C28_27 H28_27 116.5 . . ?
C27_27 C28_27 H28_27 116.5 . . ?
C28_27 N29_27 C30_27 117.5(12) . . ?
C28_27 N29_27 Pd23_201 122.5(17) . . ?
C30_27 N29_27 Pd23_201 119.9(17) . . ?
N29_27 C30_27 C31_27 122.2(13) . . ?
N29_27 C30_27 H30_27 118.9 . . ?
C31_27 C30_27 H30_27 118.9 . . ?
C30_27 C31_27 C32_27 117.7(11) . . ?
C30_27 C31_27 H31_27 121.1 . . ?
C32_27 C31_27 H31_27 121.1 . . ?
C31_27 C32_27 C27_27 122.7(12) . . ?
C31_27 C32_27 H32_27 118.6 . . ?
C27_27 C32_27 H32_27 118.6 . . ?
C10_27 C10A_27 H10A_27 109.5 . . ?
C10_27 C10A_27 H10B_27 109.5 . . ?
H10A_27 C10A_27 H10B_27 109.5 . . ?
C10_27 C10A_27 H10C_27 109.5 . . ?
H10A_27 C10A_27 H10C_27 109.5 . . ?
H10B_27 C10A_27 H10C_27 109.5 . . ?
C11_27 C11A_27 H11A_27 109.5 . . ?
C11_27 C11A_27 H11B_27 109.5 . . ?
H11A_27 C11A_27 H11B_27 109.5 . . ?
C11_27 C11A_27 H11C_27 109.5 . . ?
H11A_27 C11A_27 H11C_27 109.5 . . ?
H11B_27 C11A_27 H11C_27 109.5 . . ?
C17_27 C17A_27 H17A_27 109.5 . . ?
C17_27 C17A_27 H17B_27 109.5 . . ?
H17A_27 C17A_27 H17B_27 109.5 . . ?
C17_27 C17A_27 H17C_27 109.5 . . ?
H17A_27 C17A_27 H17C_27 109.5 . . ?
H17B_27 C17A_27 H17C_27 109.5 . . ?
C18_27 C18A_27 H18A_27 109.5 . . ?
C18_27 C18A_27 H18B_27 109.5 . . ?
H18A_27 C18A_27 H18B_27 109.5 . . ?
C18_27 C18A_27 H18C_27 109.5 . . ?
H18A_27 C18A_27 H18C_27 109.5 . . ?
H18B_27 C18A_27 H18C_27 109.5 . . ?
C23_27 C23A_27 H23A_27 109.5 . . ?
C23_27 C23A_27 H23B_27 109.5 . . ?
H23A_27 C23A_27 H23B_27 109.5 . . ?
C23_27 C23A_27 H23C_27 109.5 . . ?
H23A_27 C23A_27 H23C_27 109.5 . . ?
H23B_27 C23A_27 H23C_27 109.5 . . ?
C24_27 C24A_27 H24A_27 109.5 . . ?
C24_27 C24A_27 H24B_27 109.5 . . ?
H24A_27 C24A_27 H24B_27 109.5 . . ?
C24_27 C24A_27 H24C_27 109.5 . . ?
H24A_27 C24A_27 H24C_27 109.5 . . ?
H24B_27 C24A_27 H24C_27 109.5 . . ?
C2_28 C1_28 C6_28 113.0(11) . . ?
C2_28 C1_28 B7_28 124.2(13) . . ?
C6_28 C1_28 B7_28 122.7(12) . . ?
N3_28 C2_28 C1_28 126.6(12) . . ?
N3_28 C2_28 H2_28 116.7 . . ?
C1_28 C2_28 H2_28 116.7 . . ?
C2_28 N3_28 C4_28 118.0(11) . . ?
C2_28 N3_28 Pd21_201 118.8(13) . . ?
C4_28 N3_28 Pd21_201 123.1(13) . . ?
N3_28 C4_28 C5_28 121.7(12) . . ?
N3_28 C4_28 H4_28 119.2 . . ?
C5_28 C4_28 H4_28 119.2 . . ?
C6_28 C5_28 C4_28 118.1(11) . . ?
C6_28 C5_28 H5_28 121.0 . . ?
C4_28 C5_28 H5_28 121.0 . . ?
C5_28 C6_28 C1_28 122.6(12) . . ?
C5_28 C6_28 H6_28 118.7 . . ?
C1_28 C6_28 H6_28 118.7 . . ?
O21_28 B7_28 O8_28 110.9(18) . . ?
O21_28 B7_28 O15_28 113.2(18) . . ?
O8_28 B7_28 O15_28 111.0(17) . . ?
O21_28 B7_28 C1_28 107.9(14) . . ?
O8_28 B7_28 C1_28 108.3(15) . . ?
O15_28 B7_28 C1_28 105.2(15) . . ?
N9_28 O8_28 B7_28 111.4(16) . . ?
C10_28 N9_28 O8_28 120.9(17) . . ?
C10_28 N9_28 Fe28_202 117.8(14) . . ?
O8_28 N9_28 Fe28_202 121.2(14) . . ?
N9_28 C10_28 C11_28 112.4(15) . . ?
N9_28 C10_28 C10A_28 125.5(16) . . ?
C11_28 C10_28 C10A_28 122.1(16) . . ?
N12_28 C11_28 C10_28 112.9(15) . . ?
N12_28 C11_28 C11A_28 124.7(16) . . ?
C10_28 C11_28 C11A_28 122.3(16) . . ?
C11_28 N12_28 O13_28 120.7(18) . . ?
C11_28 N12_28 Fe28_202 118.1(14) . . ?
O13_28 N12_28 Fe28_202 121.2(14) . . ?
N12_28 O13_28 B14_28 113.6(17) . . ?
O13_28 B14_28 O20_28 108.4(18) . . ?
O13_28 B14_28 O26_28 110.9(18) . . ?
O20_28 B14_28 O26_28 111.3(18) . . ?
O13_28 B14_28 C27_28 111.7(15) . . ?
O20_28 B14_28 C27_28 108.7(15) . . ?
O26_28 B14_28 C27_28 105.8(15) . . ?
N16_28 O15_28 B7_28 112.3(16) . . ?
C17_28 N16_28 O15_28 119.5(17) . . ?
C17_28 N16_28 Fe28_202 118.2(14) . . ?
O15_28 N16_28 Fe28_202 121.8(13) . . ?
N16_28 C17_28 C18_28 112.5(14) . . ?
N16_28 C17_28 C17A_28 124.8(16) . . ?
C18_28 C17_28 C17A_28 122.8(15) . . ?
N19_28 C18_28 C17_28 110.6(14) . . ?
N19_28 C18_28 C18A_28 124.8(16) . . ?
C17_28 C18_28 C18A_28 124.6(15) . . ?
C18_28 N19_28 O20_28 117.7(17) . . ?
C18_28 N19_28 Fe28_202 120.2(14) . . ?
O20_28 N19_28 Fe28_202 122.1(13) . . ?
N19_28 O20_28 B14_28 112.6(16) . . ?
N22_28 O21_28 B7_28 109.4(15) . . ?
C23_28 N22_28 O21_28 119.4(17) . . ?
C23_28 N22_28 Fe28_202 116.7(13) . . ?
O21_28 N22_28 Fe28_202 123.8(14) . . ?
N22_28 C23_28 C24_28 111.7(14) . . ?
N22_28 C23_28 C23A_28 125.3(16) . . ?
C24_28 C23_28 C23A_28 123.0(16) . . ?
N25_28 C24_28 C23_28 115.3(15) . . ?
N25_28 C24_28 C24A_28 124.8(16) . . ?
C23_28 C24_28 C24A_28 119.9(15) . . ?
C24_28 N25_28 O26_28 120.5(17) . . ?
C24_28 N25_28 Fe28_202 115.3(14) . . ?
O26_28 N25_28 Fe28_202 124.1(14) . . ?
N25_28 O26_28 B14_28 111.6(16) . . ?
C28_28 C27_28 C32_28 112.8(11) . . ?
C28_28 C27_28 B14_28 123.4(14) . . ?
C32_28 C27_28 B14_28 123.8(13) . . ?
N29_28 C28_28 C27_28 126.7(12) . . ?
N29_28 C28_28 H28_28 116.7 . . ?
C27_28 C28_28 H28_28 116.7 . . ?
C28_28 N29_28 C30_28 117.8(11) . . ?
C28_28 N29_28 Pd26_201 118.7(14) . . ?
C30_28 N29_28 Pd26_201 123.6(14) . . ?
N29_28 C30_28 C31_28 122.5(12) . . ?
N29_28 C30_28 H30_28 118.8 . . ?
C31_28 C30_28 H30_28 118.8 . . ?
C30_28 C31_28 C32_28 117.0(11) . . ?
C30_28 C31_28 H31_28 121.5 . . ?
C32_28 C31_28 H31_28 121.5 . . ?
C31_28 C32_28 C27_28 123.3(12) . . ?
C31_28 C32_28 H32_28 118.3 . . ?
C27_28 C32_28 H32_28 118.3 . . ?
C10_28 C10A_28 H10A_28 109.5 . . ?
C10_28 C10A_28 H10B_28 109.5 . . ?
H10A_28 C10A_28 H10B_28 109.5 . . ?
C10_28 C10A_28 H10C_28 109.5 . . ?
H10A_28 C10A_28 H10C_28 109.5 . . ?
H10B_28 C10A_28 H10C_28 109.5 . . ?
C11_28 C11A_28 H11A_28 109.5 . . ?
C11_28 C11A_28 H11B_28 109.5 . . ?
H11A_28 C11A_28 H11B_28 109.5 . . ?
C11_28 C11A_28 H11C_28 109.5 . . ?
H11A_28 C11A_28 H11C_28 109.5 . . ?
H11B_28 C11A_28 H11C_28 109.5 . . ?
C17_28 C17A_28 H17A_28 109.5 . . ?
C17_28 C17A_28 H17B_28 109.5 . . ?
H17A_28 C17A_28 H17B_28 109.5 . . ?
C17_28 C17A_28 H17C_28 109.5 . . ?
H17A_28 C17A_28 H17C_28 109.5 . . ?
H17B_28 C17A_28 H17C_28 109.5 . . ?
C18_28 C18A_28 H18A_28 109.5 . . ?
C18_28 C18A_28 H18B_28 109.5 . . ?
H18A_28 C18A_28 H18B_28 109.5 . . ?
C18_28 C18A_28 H18C_28 109.5 . . ?
H18A_28 C18A_28 H18C_28 109.5 . . ?
H18B_28 C18A_28 H18C_28 109.5 . . ?
C23_28 C23A_28 H23A_28 109.5 . . ?
C23_28 C23A_28 H23B_28 109.5 . . ?
H23A_28 C23A_28 H23B_28 109.5 . . ?
C23_28 C23A_28 H23C_28 109.5 . . ?
H23A_28 C23A_28 H23C_28 109.5 . . ?
H23B_28 C23A_28 H23C_28 109.5 . . ?
C24_28 C24A_28 H24A_28 109.5 . . ?
C24_28 C24A_28 H24B_28 109.5 . . ?
H24A_28 C24A_28 H24B_28 109.5 . . ?
C24_28 C24A_28 H24C_28 109.5 . . ?
H24A_28 C24A_28 H24C_28 109.5 . . ?
H24B_28 C24A_28 H24C_28 109.5 . . ?
C2_29 C1_29 C6_29 112.2(12) . . ?
C2_29 C1_29 B7_29 125.3(14) . . ?
C6_29 C1_29 B7_29 122.5(13) . . ?
N3_29 C2_29 C1_29 127.7(12) . . ?
N3_29 C2_29 H2_29 116.1 . . ?
C1_29 C2_29 H2_29 116.1 . . ?
C2_29 N3_29 C4_29 117.6(12) . . ?
C2_29 N3_29 Pd22_201 125.4(15) . . ?
C4_29 N3_29 Pd22_201 117.0(15) . . ?
N3_29 C4_29 C5_29 121.4(12) . . ?
N3_29 C4_29 H4_29 119.3 . . ?
C5_29 C4_29 H4_29 119.3 . . ?
C6_29 C5_29 C4_29 118.1(11) . . ?
C6_29 C5_29 H5_29 121.0 . . ?
C4_29 C5_29 H5_29 121.0 . . ?
C5_29 C6_29 C1_29 123.0(12) . . ?
C5_29 C6_29 H6_29 118.5 . . ?
C1_29 C6_29 H6_29 118.5 . . ?
O21_29 B7_29 O15_29 114.0(19) . . ?
O21_29 B7_29 O8_29 111.0(19) . . ?
O15_29 B7_29 O8_29 107.0(19) . . ?
O21_29 B7_29 C1_29 109.3(16) . . ?
O15_29 B7_29 C1_29 106.2(15) . . ?
O8_29 B7_29 C1_29 109.1(16) . . ?
N9_29 O8_29 B7_29 111.8(17) . . ?
C10_29 N9_29 O8_29 120.9(18) . . ?
C10_29 N9_29 Fe29_202 116.0(15) . . ?
O8_29 N9_29 Fe29_202 123.1(15) . . ?
N9_29 C10_29 C11_29 114.2(16) . . ?
N9_29 C10_29 C10A_29 124.8(17) . . ?
C11_29 C10_29 C10A_29 121.0(17) . . ?
N12_29 C11_29 C10_29 112.8(16) . . ?
N12_29 C11_29 C11A_29 124.5(17) . . ?
C10_29 C11_29 C11A_29 122.7(17) . . ?
C11_29 N12_29 O13_29 121.1(19) . . ?
C11_29 N12_29 Fe29_202 116.1(15) . . ?
O13_29 N12_29 Fe29_202 122.6(15) . . ?
N12_29 O13_29 B14_29 113.5(18) . . ?
O20_29 B14_29 O13_29 110(2) . . ?
O20_29 B14_29 O26_29 112(2) . . ?
O13_29 B14_29 O26_29 110(2) . . ?
O20_29 B14_29 C27_29 110.8(16) . . ?
O13_29 B14_29 C27_29 106.7(16) . . ?
O26_29 B14_29 C27_29 107.0(15) . . ?
N16_29 O15_29 B7_29 112.8(16) . . ?
C17_29 N16_29 O15_29 119.8(18) . . ?
C17_29 N16_29 Fe29_202 116.4(15) . . ?
O15_29 N16_29 Fe29_202 123.5(14) . . ?
N16_29 C17_29 C18_29 114.3(15) . . ?
N16_29 C17_29 C17A_29 123.2(16) . . ?
C18_29 C17_29 C17A_29 122.5(16) . . ?
N19_29 C18_29 C17_29 111.4(15) . . ?
N19_29 C18_29 C18A_29 124.3(17) . . ?
C17_29 C18_29 C18A_29 124.3(17) . . ?
C18_29 N19_29 O20_29 119.5(18) . . ?
C18_29 N19_29 Fe29_202 117.8(15) . . ?
O20_29 N19_29 Fe29_202 122.7(15) . . ?
N19_29 O20_29 B14_29 112.8(18) . . ?
N22_29 O21_29 B7_29 113.0(17) . . ?
C23_29 N22_29 O21_29 119.3(18) . . ?
C23_29 N22_29 Fe29_202 117.7(15) . . ?
O21_29 N22_29 Fe29_202 122.7(15) . . ?
N22_29 C23_29 C24_29 112.6(15) . . ?
N22_29 C23_29 C23A_29 124.2(16) . . ?
C24_29 C23_29 C23A_29 123.2(16) . . ?
N25_29 C24_29 C23_29 113.9(15) . . ?
N25_29 C24_29 C24A_29 124.9(17) . . ?
C23_29 C24_29 C24A_29 121.3(16) . . ?
C24_29 N25_29 O26_29 120.7(18) . . ?
C24_29 N25_29 Fe29_202 116.3(15) . . ?
O26_29 N25_29 Fe29_202 123.0(15) . . ?
N25_29 O26_29 B14_29 112.4(17) . . ?
C28_29 C27_29 C32_29 112.2(12) . . ?
C28_29 C27_29 B14_29 125.5(14) . . ?
C32_29 C27_29 B14_29 122.2(13) . . ?
N29_29 C28_29 C27_29 127.1(12) . . ?
N29_29 C28_29 H28_29 116.5 . . ?
C27_29 C28_29 H28_29 116.5 . . ?
C28_29 N29_29 C30_29 117.9(12) . . ?
C28_29 N29_29 Pd25_201 123.2(15) . . ?
C30_29 N29_29 Pd25_201 118.1(16) . . ?
N29_29 C30_29 C31_29 121.9(12) . . ?
N29_29 C30_29 H30_29 119.1 . . ?
C31_29 C30_29 H30_29 119.1 . . ?
C32_29 C31_29 C30_29 117.4(11) . . ?
C32_29 C31_29 H31_29 121.3 . . ?
C30_29 C31_29 H31_29 121.3 . . ?
C31_29 C32_29 C27_29 123.5(12) . . ?
C31_29 C32_29 H32_29 118.3 . . ?
C27_29 C32_29 H32_29 118.3 . . ?
C10_29 C10A_29 H10A_29 109.5 . . ?
C10_29 C10A_29 H10B_29 109.5 . . ?
H10A_29 C10A_29 H10B_29 109.5 . . ?
C10_29 C10A_29 H10C_29 109.5 . . ?
H10A_29 C10A_29 H10C_29 109.5 . . ?
H10B_29 C10A_29 H10C_29 109.5 . . ?
C11_29 C11A_29 H11A_29 109.5 . . ?
C11_29 C11A_29 H11B_29 109.5 . . ?
H11A_29 C11A_29 H11B_29 109.5 . . ?
C11_29 C11A_29 H11C_29 109.5 . . ?
H11A_29 C11A_29 H11C_29 109.5 . . ?
H11B_29 C11A_29 H11C_29 109.5 . . ?
C17_29 C17A_29 H17A_29 109.5 . . ?
C17_29 C17A_29 H17B_29 109.5 . . ?
H17A_29 C17A_29 H17B_29 109.5 . . ?
C17_29 C17A_29 H17C_29 109.5 . . ?
H17A_29 C17A_29 H17C_29 109.5 . . ?
H17B_29 C17A_29 H17C_29 109.5 . . ?
C18_29 C18A_29 H18A_29 109.5 . . ?
C18_29 C18A_29 H18B_29 109.5 . . ?
H18A_29 C18A_29 H18B_29 109.5 . . ?
C18_29 C18A_29 H18C_29 109.5 . . ?
H18A_29 C18A_29 H18C_29 109.5 . . ?
H18B_29 C18A_29 H18C_29 109.5 . . ?
C23_29 C23A_29 H23A_29 109.5 . . ?
C23_29 C23A_29 H23B_29 109.5 . . ?
H23A_29 C23A_29 H23B_29 109.5 . . ?
C23_29 C23A_29 H23C_29 109.5 . . ?
H23A_29 C23A_29 H23C_29 109.5 . . ?
H23B_29 C23A_29 H23C_29 109.5 . . ?
C24_29 C24A_29 H24A_29 109.5 . . ?
C24_29 C24A_29 H24B_29 109.5 . . ?
H24A_29 C24A_29 H24B_29 109.5 . . ?
C24_29 C24A_29 H24C_29 109.5 . . ?
H24A_29 C24A_29 H24C_29 109.5 . . ?
H24B_29 C24A_29 H24C_29 109.5 . . ?
C2_30 C1_30 C6_30 113.1(12) . . ?
C2_30 C1_30 B7_30 125.7(15) . . ?
C6_30 C1_30 B7_30 121.1(13) . . ?
N3_30 C2_30 C1_30 126.4(12) . . ?
N3_30 C2_30 H2_30 116.8 . . ?
C1_30 C2_30 H2_30 116.8 . . ?
C4_30 N3_30 C2_30 117.6(12) . . ?
C4_30 N3_30 Pd25_201 115.7(16) . . ?
C2_30 N3_30 Pd25_201 126.5(16) . . ?
N3_30 C4_30 C5_30 122.8(13) . . ?
N3_30 C4_30 H4_30 118.6 . . ?
C5_30 C4_30 H4_30 118.6 . . ?
C6_30 C5_30 C4_30 117.2(11) . . ?
C6_30 C5_30 H5_30 121.4 . . ?
C4_30 C5_30 H5_30 121.4 . . ?
C5_30 C6_30 C1_30 122.8(12) . . ?
C5_30 C6_30 H6_30 118.6 . . ?
C1_30 C6_30 H6_30 118.6 . . ?
O8_30 B7_30 O15_30 110(2) . . ?
O8_30 B7_30 O21_30 109(2) . . ?
O15_30 B7_30 O21_30 114(2) . . ?
O8_30 B7_30 C1_30 110.9(17) . . ?
O15_30 B7_30 C1_30 104.6(16) . . ?
O21_30 B7_30 C1_30 108.8(17) . . ?
N9_30 O8_30 B7_30 114.3(19) . . ?
C10_30 N9_30 O8_30 119(2) . . ?
C10_30 N9_30 Fe30_202 116.6(16) . . ?
O8_30 N9_30 Fe30_202 123.0(16) . . ?
N9_30 C10_30 C11_30 112.0(16) . . ?
N9_30 C10_30 C10A_30 125.3(17) . . ?
C11_30 C10_30 C10A_30 122.7(18) . . ?
N12_30 C11_30 C10_30 113.1(16) . . ?
N12_30 C11_30 C11A_30 124.3(17) . . ?
C10_30 C11_30 C11A_30 122.5(17) . . ?
C11_30 N12_30 O13_30 119.4(19) . . ?
C11_30 N12_30 Fe30_202 116.6(15) . . ?
O13_30 N12_30 Fe30_202 124.0(16) . . ?
N12_30 O13_30 B14_30 114.0(18) . . ?
O26_30 B14_30 O20_30 114(2) . . ?
O26_30 B14_30 O13_30 108(2) . . ?
O20_30 B14_30 O13_30 111(2) . . ?
O26_30 B14_30 C27_30 107.1(16) . . ?
O20_30 B14_30 C27_30 106.4(16) . . ?
O13_30 B14_30 C27_30 109.8(17) . . ?
N16_30 O15_30 B7_30 115.4(18) . . ?
C17_30 N16_30 O15_30 119.3(18) . . ?
C17_30 N16_30 Fe30_202 118.4(15) . . ?
O15_30 N16_30 Fe30_202 122.1(15) . . ?
N16_30 C17_30 C18_30 112.4(15) . . ?
N16_30 C17_30 C17A_30 124.9(16) . . ?
C18_30 C17_30 C17A_30 122.7(16) . . ?
N19_30 C18_30 C17_30 110.9(15) . . ?
N19_30 C18_30 C18A_30 124.7(17) . . ?
C17_30 C18_30 C18A_30 124.3(16) . . ?
C18_30 N19_30 O20_30 118.2(18) . . ?
C18_30 N19_30 Fe30_202 119.8(15) . . ?
O20_30 N19_30 Fe30_202 121.9(15) . . ?
N19_30 O20_30 B14_30 115.2(18) . . ?
N22_30 O21_30 B7_30 114.4(19) . . ?
C23_30 N22_30 O21_30 118.3(19) . . ?
C23_30 N22_30 Fe30_202 120.0(16) . . ?
O21_30 N22_30 Fe30_202 121.7(16) . . ?
N22_30 C23_30 C24_30 111.3(16) . . ?
N22_30 C23_30 C23A_30 124.9(17) . . ?
C24_30 C23_30 C23A_30 123.7(17) . . ?
N25_30 C24_30 C23_30 112.4(16) . . ?
N25_30 C24_30 C24A_30 126.3(17) . . ?
C23_30 C24_30 C24A_30 121.3(17) . . ?
C24_30 N25_30 O26_30 118.0(19) . . ?
C24_30 N25_30 Fe30_202 119.0(15) . . ?
O26_30 N25_30 Fe30_202 122.5(15) . . ?
N25_30 O26_30 B14_30 112.8(19) . . ?
C28_30 C27_30 C32_30 112.8(12) . . ?
C28_30 C27_30 B14_30 125.1(15) . . ?
C32_30 C27_30 B14_30 122.0(13) . . ?
N29_30 C28_30 C27_30 127.3(12) . . ?
N29_30 C28_30 H28_30 116.4 . . ?
C27_30 C28_30 H28_30 116.4 . . ?
C28_30 N29_30 C30_30 116.8(12) . . ?
C28_30 N29_30 Pd24_201 123.5(16) . . ?
C30_30 N29_30 Pd24_201 119.2(16) . . ?
N29_30 C30_30 C31_30 122.9(13) . . ?
N29_30 C30_30 H30_30 118.5 . . ?
C31_30 C30_30 H30_30 118.5 . . ?
C30_30 C31_30 C32_30 117.4(11) . . ?
C30_30 C31_30 H31_30 121.3 . . ?
C32_30 C31_30 H31_30 121.3 . . ?
C31_30 C32_30 C27_30 122.8(12) . . ?
C31_30 C32_30 H32_30 118.6 . . ?
C27_30 C32_30 H32_30 118.6 . . ?
C10_30 C10A_30 H10A_30 109.5 . . ?
C10_30 C10A_30 H10B_30 109.5 . . ?
H10A_30 C10A_30 H10B_30 109.5 . . ?
C10_30 C10A_30 H10C_30 109.5 . . ?
H10A_30 C10A_30 H10C_30 109.5 . . ?
H10B_30 C10A_30 H10C_30 109.5 . . ?
C11_30 C11A_30 H11A_30 109.5 . . ?
C11_30 C11A_30 H11B_30 109.5 . . ?
H11A_30 C11A_30 H11B_30 109.5 . . ?
C11_30 C11A_30 H11C_30 109.5 . . ?
H11A_30 C11A_30 H11C_30 109.5 . . ?
H11B_30 C11A_30 H11C_30 109.5 . . ?
C17_30 C17A_30 H17A_30 109.5 . . ?
C17_30 C17A_30 H17B_30 109.5 . . ?
H17A_30 C17A_30 H17B_30 109.5 . . ?
C17_30 C17A_30 H17C_30 109.5 . . ?
H17A_30 C17A_30 H17C_30 109.5 . . ?
H17B_30 C17A_30 H17C_30 109.5 . . ?
C18_30 C18A_30 H18A_30 109.5 . . ?
C18_30 C18A_30 H18B_30 109.5 . . ?
H18A_30 C18A_30 H18B_30 109.5 . . ?
C18_30 C18A_30 H18C_30 109.5 . . ?
H18A_30 C18A_30 H18C_30 109.5 . . ?
H18B_30 C18A_30 H18C_30 109.5 . . ?
C23_30 C23A_30 H23A_30 109.5 . . ?
C23_30 C23A_30 H23B_30 109.5 . . ?
H23A_30 C23A_30 H23B_30 109.5 . . ?
C23_30 C23A_30 H23C_30 109.5 . . ?
H23A_30 C23A_30 H23C_30 109.5 . . ?
H23B_30 C23A_30 H23C_30 109.5 . . ?
C24_30 C24A_30 H24A_30 109.5 . . ?
C24_30 C24A_30 H24B_30 109.5 . . ?
H24A_30 C24A_30 H24B_30 109.5 . . ?
C24_30 C24A_30 H24C_30 109.5 . . ?
H24A_30 C24A_30 H24C_30 109.5 . . ?
H24B_30 C24A_30 H24C_30 109.5 . . ?
C2_31 C1_31 C6_31 113.7(12) . . ?
C2_31 C1_31 B7_31 123.6(14) . . ?
C6_31 C1_31 B7_31 122.6(13) . . ?
N3_31 C2_31 C1_31 125.8(12) . . ?
N3_31 C2_31 H2_31 117.1 . . ?
C1_31 C2_31 H2_31 117.1 . . ?
C4_31 N3_31 C2_31 118.1(12) . . ?
C4_31 N3_31 Pd26_201 122.6(15) . . ?
C2_31 N3_31 Pd26_201 119.3(15) . . ?
N3_31 C4_31 C5_31 122.5(13) . . ?
N3_31 C4_31 H4_31 118.7 . . ?
C5_31 C4_31 H4_31 118.7 . . ?
C4_31 C5_31 C6_31 117.7(11) . . ?
C4_31 C5_31 H5_31 121.2 . . ?
C6_31 C5_31 H5_31 121.2 . . ?
C5_31 C6_31 C1_31 122.2(12) . . ?
C5_31 C6_31 H6_31 118.9 . . ?
C1_31 C6_31 H6_31 118.9 . . ?
O21_31 B7_31 O8_31 110(2) . . ?
O21_31 B7_31 O15_31 113(2) . . ?
O8_31 B7_31 O15_31 109(2) . . ?
O21_31 B7_31 C1_31 112.9(17) . . ?
O8_31 B7_31 C1_31 106.8(15) . . ?
O15_31 B7_31 C1_31 104.6(16) . . ?
N9_31 O8_31 B7_31 113.9(18) . . ?
C10_31 N9_31 O8_31 119.9(19) . . ?
C10_31 N9_31 Fe31_202 118.2(15) . . ?
O8_31 N9_31 Fe31_202 121.8(15) . . ?
N9_31 C10_31 C11_31 112.8(15) . . ?
N9_31 C10_31 C10A_31 124.9(17) . . ?
C11_31 C10_31 C10A_31 122.3(17) . . ?
N12_31 C11_31 C10_31 113.6(16) . . ?
N12_31 C11_31 C11A_31 124.5(17) . . ?
C10_31 C11_31 C11A_31 121.9(16) . . ?
C11_31 N12_31 O13_31 120.7(19) . . ?
C11_31 N12_31 Fe31_202 116.6(15) . . ?
O13_31 N12_31 Fe31_202 122.5(15) . . ?
N12_31 O13_31 B14_31 114.4(18) . . ?
O20_31 B14_31 O26_31 113(2) . . ?
O20_31 B14_31 O13_31 112(2) . . ?
O26_31 B14_31 O13_31 107(2) . . ?
O20_31 B14_31 C27_31 110.7(16) . . ?
O26_31 B14_31 C27_31 107.0(16) . . ?
O13_31 B14_31 C27_31 107.1(16) . . ?
N16_31 O15_31 B7_31 113.5(17) . . ?
C17_31 N16_31 O15_31 119.3(18) . . ?
C17_31 N16_31 Fe31_202 116.9(15) . . ?
O15_31 N16_31 Fe31_202 123.7(15) . . ?
N16_31 C17_31 C18_31 114.0(15) . . ?
N16_31 C17_31 C17A_31 123.7(16) . . ?
C18_31 C17_31 C17A_31 122.3(16) . . ?
N19_31 C18_31 C17_31 110.6(15) . . ?
N19_31 C18_31 C18A_31 124.7(17) . . ?
C17_31 C18_31 C18A_31 124.7(17) . . ?
C18_31 N19_31 O20_31 116.4(18) . . ?
C18_31 N19_31 Fe31_202 118.0(15) . . ?
O20_31 N19_31 Fe31_202 125.2(15) . . ?
N19_31 O20_31 B14_31 112.8(18) . . ?
N22_31 O21_31 B7_31 113.2(18) . . ?
C23_31 N22_31 O21_31 118.8(18) . . ?
C23_31 N22_31 Fe31_202 118.1(15) . . ?
O21_31 N22_31 Fe31_202 123.0(15) . . ?
N22_31 C23_31 C24_31 111.4(15) . . ?
N22_31 C23_31 C23A_31 124.5(17) . . ?
C24_31 C23_31 C23A_31 124.1(16) . . ?
N25_31 C24_31 C23_31 114.5(15) . . ?
N25_31 C24_31 C24A_31 124.2(17) . . ?
C23_31 C24_31 C24A_31 121.3(16) . . ?
C24_31 N25_31 O26_31 120.6(19) . . ?
C24_31 N25_31 Fe31_202 116.6(15) . . ?
O26_31 N25_31 Fe31_202 122.5(15) . . ?
N25_31 O26_31 B14_31 115.5(18) . . ?
C28_31 C27_31 C32_31 112.7(12) . . ?
C28_31 C27_31 B14_31 124.8(14) . . ?
C32_31 C27_31 B14_31 122.4(13) . . ?
N29_31 C28_31 C27_31 127.0(12) . . ?
N29_31 C28_31 H28_31 116.5 . . ?
C27_31 C28_31 H28_31 116.5 . . ?
C30_31 N29_31 C28_31 117.9(12) . . ?
C30_31 N29_31 Pd24_201 123.1(14) . . ?
C28_31 N29_31 Pd24_201 118.5(14) . . ?
N29_31 C30_31 C31_31 121.7(12) . . ?
N29_31 C30_31 H30_31 119.1 . . ?
C31_31 C30_31 H30_31 119.1 . . ?
C32_31 C31_31 C30_31 118.1(11) . . ?
C32_31 C31_31 H31_31 120.9 . . ?
C30_31 C31_31 H31_31 120.9 . . ?
C31_31 C32_31 C27_31 122.5(12) . . ?
C31_31 C32_31 H32_31 118.8 . . ?
C27_31 C32_31 H32_31 118.8 . . ?
C10_31 C10A_31 H10A_31 109.5 . . ?
C10_31 C10A_31 H10B_31 109.5 . . ?
H10A_31 C10A_31 H10B_31 109.5 . . ?
C10_31 C10A_31 H10C_31 109.5 . . ?
H10A_31 C10A_31 H10C_31 109.5 . . ?
H10B_31 C10A_31 H10C_31 109.5 . . ?
C11_31 C11A_31 H11A_31 109.5 . . ?
C11_31 C11A_31 H11B_31 109.5 . . ?
H11A_31 C11A_31 H11B_31 109.5 . . ?
C11_31 C11A_31 H11C_31 109.5 . . ?
H11A_31 C11A_31 H11C_31 109.5 . . ?
H11B_31 C11A_31 H11C_31 109.5 . . ?
C17_31 C17A_31 H17A_31 109.5 . . ?
C17_31 C17A_31 H17B_31 109.5 . . ?
H17A_31 C17A_31 H17B_31 109.5 . . ?
C17_31 C17A_31 H17C_31 109.5 . . ?
H17A_31 C17A_31 H17C_31 109.5 . . ?
H17B_31 C17A_31 H17C_31 109.5 . . ?
C18_31 C18A_31 H18A_31 109.5 . . ?
C18_31 C18A_31 H18B_31 109.5 . . ?
H18A_31 C18A_31 H18B_31 109.5 . . ?
C18_31 C18A_31 H18C_31 109.5 . . ?
H18A_31 C18A_31 H18C_31 109.5 . . ?
H18B_31 C18A_31 H18C_31 109.5 . . ?
C23_31 C23A_31 H23A_31 109.5 . . ?
C23_31 C23A_31 H23B_31 109.5 . . ?
H23A_31 C23A_31 H23B_31 109.5 . . ?
C23_31 C23A_31 H23C_31 109.5 . . ?
H23A_31 C23A_31 H23C_31 109.5 . . ?
H23B_31 C23A_31 H23C_31 109.5 . . ?
C24_31 C24A_31 H24A_31 109.5 . . ?
C24_31 C24A_31 H24B_31 109.5 . . ?
H24A_31 C24A_31 H24B_31 109.5 . . ?
C24_31 C24A_31 H24C_31 109.5 . . ?
H24A_31 C24A_31 H24C_31 109.5 . . ?
H24B_31 C24A_31 H24C_31 109.5 . . ?
C2_32 C1_32 C6_32 113.4(12) . . ?
C2_32 C1_32 B7_32 124.2(14) . . ?
C6_32 C1_32 B7_32 122.3(13) . . ?
N3_32 C2_32 C1_32 126.8(12) . . ?
N3_32 C2_32 H2_32 116.6 . . ?
C1_32 C2_32 H2_32 116.6 . . ?
C2_32 N3_32 C4_32 117.2(11) . . ?
C2_32 N3_32 Pd22_201 119.3(14) . . ?
C4_32 N3_32 Pd22_201 123.5(14) . . ?
N3_32 C4_32 C5_32 122.7(12) . . ?
N3_32 C4_32 H4_32 118.6 . . ?
C5_32 C4_32 H4_32 118.6 . . ?
C4_32 C5_32 C6_32 117.8(11) . . ?
C4_32 C5_32 H5_32 121.1 . . ?
C6_32 C5_32 H5_32 121.1 . . ?
C5_32 C6_32 C1_32 122.1(12) . . ?
C5_32 C6_32 H6_32 118.9 . . ?
C1_32 C6_32 H6_32 118.9 . . ?
O8_32 B7_32 O15_32 114(2) . . ?
O8_32 B7_32 O21_32 108(2) . . ?
O15_32 B7_32 O21_32 111(2) . . ?
O8_32 B7_32 C1_32 107.2(15) . . ?
O15_32 B7_32 C1_32 103.6(16) . . ?
O21_32 B7_32 C1_32 112.2(17) . . ?
N9_32 O8_32 B7_32 110.8(18) . . ?
C10_32 N9_32 O8_32 116.0(18) . . ?
C10_32 N9_32 Fe32_202 118.1(15) . . ?
O8_32 N9_32 Fe32_202 125.8(15) . . ?
N9_32 C10_32 C11_32 111.4(15) . . ?
N9_32 C10_32 C10A_32 124.1(17) . . ?
C11_32 C10_32 C10A_32 124.5(17) . . ?
N12_32 C11_32 C10_32 112.2(16) . . ?
N12_32 C11_32 C11A_32 126.5(17) . . ?
C10_32 C11_32 C11A_32 121.3(17) . . ?
C11_32 N12_32 O13_32 117.8(19) . . ?
C11_32 N12_32 Fe32_202 118.2(15) . . ?
O13_32 N12_32 Fe32_202 123.8(15) . . ?
N12_32 O13_32 B14_32 114.0(18) . . ?
O20_32 B14_32 O26_32 110(2) . . ?
O20_32 B14_32 O13_32 113(2) . . ?
O26_32 B14_32 O13_32 106(2) . . ?
O20_32 B14_32 C27_32 111.2(16) . . ?
O26_32 B14_32 C27_32 109.8(17) . . ?
O13_32 B14_32 C27_32 106.2(16) . . ?
N16_32 O15_32 B7_32 113.4(18) . . ?
C17_32 N16_32 O15_32 119.5(18) . . ?
C17_32 N16_32 Fe32_202 116.2(15) . . ?
O15_32 N16_32 Fe32_202 124.2(15) . . ?
N16_32 C17_32 C18_32 112.6(15) . . ?
N16_32 C17_32 C17A_32 124.5(17) . . ?
C18_32 C17_32 C17A_32 122.9(17) . . ?
N19_32 C18_32 C17_32 110.4(15) . . ?
N19_32 C18_32 C18A_32 125.7(17) . . ?
C17_32 C18_32 C18A_32 123.9(17) . . ?
C18_32 N19_32 O20_32 114.5(18) . . ?
C18_32 N19_32 Fe32_202 119.7(15) . . ?
O20_32 N19_32 Fe32_202 125.1(15) . . ?
N19_32 O20_32 B14_32 112.7(18) . . ?
N22_32 O21_32 B7_32 112.9(18) . . ?
C23_32 N22_32 O21_32 120.0(18) . . ?
C23_32 N22_32 Fe32_202 118.7(15) . . ?
O21_32 N22_32 Fe32_202 121.2(15) . . ?
N22_32 C23_32 C24_32 111.9(15) . . ?
N22_32 C23_32 C23A_32 123.5(17) . . ?
C24_32 C23_32 C23A_32 124.6(17) . . ?
N25_32 C24_32 C23_32 115.1(16) . . ?
N25_32 C24_32 C24A_32 123.0(17) . . ?
C23_32 C24_32 C24A_32 121.9(17) . . ?
C24_32 N25_32 O26_32 123(2) . . ?
C24_32 N25_32 Fe32_202 117.7(15) . . ?
O26_32 N25_32 Fe32_202 118.8(15) . . ?
N25_32 O26_32 B14_32 115.8(19) . . ?
C28_32 C27_32 C32_32 112.5(12) . . ?
C28_32 C27_32 B14_32 123.6(14) . . ?
C32_32 C27_32 B14_32 123.8(13) . . ?
N29_32 C28_32 C27_32 127.0(12) . . ?
N29_32 C28_32 H28_32 116.5 . . ?
C27_32 C28_32 H28_32 116.5 . . ?
C28_32 N29_32 C30_32 117.9(12) . . ?
C28_32 N29_32 Pd26_201 119.4(15) . . ?
C30_32 N29_32 Pd26_201 122.7(15) . . ?
N29_32 C30_32 C31_32 121.7(12) . . ?
N29_32 C30_32 H30_32 119.1 . . ?
C31_32 C30_32 H30_32 119.1 . . ?
C32_32 C31_32 C30_32 117.5(11) . . ?
C32_32 C31_32 H31_32 121.2 . . ?
C30_32 C31_32 H31_32 121.2 . . ?
C31_32 C32_32 C27_32 123.4(12) . . ?
C31_32 C32_32 H32_32 118.3 . . ?
C27_32 C32_32 H32_32 118.3 . . ?
C10_32 C10A_32 H10A_32 109.5 . . ?
C10_32 C10A_32 H10B_32 109.5 . . ?
H10A_32 C10A_32 H10B_32 109.5 . . ?
C10_32 C10A_32 H10C_32 109.5 . . ?
H10A_32 C10A_32 H10C_32 109.5 . . ?
H10B_32 C10A_32 H10C_32 109.5 . . ?
C11_32 C11A_32 H11A_32 109.5 . . ?
C11_32 C11A_32 H11B_32 109.5 . . ?
H11A_32 C11A_32 H11B_32 109.5 . . ?
C11_32 C11A_32 H11C_32 109.5 . . ?
H11A_32 C11A_32 H11C_32 109.5 . . ?
H11B_32 C11A_32 H11C_32 109.5 . . ?
C17_32 C17A_32 H17A_32 109.5 . . ?
C17_32 C17A_32 H17B_32 109.5 . . ?
H17A_32 C17A_32 H17B_32 109.5 . . ?
C17_32 C17A_32 H17C_32 109.5 . . ?
H17A_32 C17A_32 H17C_32 109.5 . . ?
H17B_32 C17A_32 H17C_32 109.5 . . ?
C18_32 C18A_32 H18A_32 109.5 . . ?
C18_32 C18A_32 H18B_32 109.5 . . ?
H18A_32 C18A_32 H18B_32 109.5 . . ?
C18_32 C18A_32 H18C_32 109.5 . . ?
H18A_32 C18A_32 H18C_32 109.5 . . ?
H18B_32 C18A_32 H18C_32 109.5 . . ?
C23_32 C23A_32 H23A_32 109.5 . . ?
C23_32 C23A_32 H23B_32 109.5 . . ?
H23A_32 C23A_32 H23B_32 109.5 . . ?
C23_32 C23A_32 H23C_32 109.5 . . ?
H23A_32 C23A_32 H23C_32 109.5 . . ?
H23B_32 C23A_32 H23C_32 109.5 . . ?
C24_32 C24A_32 H24A_32 109.5 . . ?
C24_32 C24A_32 H24B_32 109.5 . . ?
H24A_32 C24A_32 H24B_32 109.5 . . ?
C24_32 C24A_32 H24C_32 109.5 . . ?
H24A_32 C24A_32 H24C_32 109.5 . . ?
H24B_32 C24A_32 H24C_32 109.5 . . ?
C2_61 B1_61 C14_61 110.3(12) . . ?
C2_61 B1_61 C20_61 108.1(13) . . ?
C14_61 B1_61 C20_61 111.0(13) . . ?
C2_61 B1_61 C8_61 109.5(13) . . ?
C14_61 B1_61 C8_61 106.4(12) . . ?
C20_61 B1_61 C8_61 111.6(13) . . ?
C7_61 C2_61 C3_61 115.4(10) . . ?
C7_61 C2_61 B1_61 122.3(13) . . ?
C3_61 C2_61 B1_61 122.2(13) . . ?
C4_61 C3_61 C2_61 122.4(11) . . ?
C4_61 C3_61 H3_61 118.8 . . ?
C2_61 C3_61 H3_61 118.8 . . ?
C5_61 C4_61 C3_61 120.1(12) . . ?
C5_61 C4_61 H4_61 120.0 . . ?
C3_61 C4_61 H4_61 120.0 . . ?
C6_61 C5_61 C4_61 119.4(13) . . ?
C6_61 C5_61 H5_61 120.3 . . ?
C4_61 C5_61 H5_61 120.3 . . ?
C5_61 C6_61 C7_61 119.9(12) . . ?
C5_61 C6_61 H6_61 120.1 . . ?
C7_61 C6_61 H6_61 120.1 . . ?
C6_61 C7_61 C2_61 122.8(11) . . ?
C6_61 C7_61 H7_61 118.6 . . ?
C2_61 C7_61 H7_61 118.6 . . ?
C9_61 C8_61 C13_61 116.1(10) . . ?
C9_61 C8_61 B1_61 121.7(13) . . ?
C13_61 C8_61 B1_61 122.3(13) . . ?
C10_61 C9_61 C8_61 121.9(11) . . ?
C10_61 C9_61 H9_61 119.0 . . ?
C8_61 C9_61 H9_61 119.0 . . ?
C11_61 C10_61 C9_61 120.2(12) . . ?
C11_61 C10_61 H10_61 119.9 . . ?
C9_61 C10_61 H10_61 119.9 . . ?
C10_61 C11_61 C12_61 119.7(12) . . ?
C10_61 C11_61 H11_61 120.1 . . ?
C12_61 C11_61 H11_61 120.1 . . ?
C13_61 C12_61 C11_61 119.2(12) . . ?
C13_61 C12_61 H12_61 120.4 . . ?
C11_61 C12_61 H12_61 120.4 . . ?
C12_61 C13_61 C8_61 122.9(11) . . ?
C12_61 C13_61 H13_61 118.6 . . ?
C8_61 C13_61 H13_61 118.6 . . ?
C21_61 C20_61 C25_61 115.2(10) . . ?
C21_61 C20_61 B1_61 122.6(14) . . ?
C25_61 C20_61 B1_61 122.2(14) . . ?
C19_61 C14_61 C15_61 115.7(10) . . ?
C19_61 C14_61 B1_61 121.9(13) . . ?
C15_61 C14_61 B1_61 122.5(13) . . ?
C24_61 C25_61 C20_61 122.6(11) . . ?
C24_61 C25_61 H25_61 118.7 . . ?
C20_61 C25_61 H25_61 118.7 . . ?
C16_61 C15_61 C14_61 122.4(11) . . ?
C16_61 C15_61 H15_61 118.8 . . ?
C14_61 C15_61 H15_61 118.8 . . ?
C23_61 C24_61 C25_61 120.4(13) . . ?
C23_61 C24_61 H24_61 119.8 . . ?
C25_61 C24_61 H24_61 119.8 . . ?
C17_61 C16_61 C15_61 120.2(12) . . ?
C17_61 C16_61 H16_61 119.9 . . ?
C15_61 C16_61 H16_61 119.9 . . ?
C22_61 C23_61 C24_61 118.9(13) . . ?
C22_61 C23_61 H23_61 120.6 . . ?
C24_61 C23_61 H23_61 120.6 . . ?
C16_61 C17_61 C18_61 119.0(12) . . ?
C16_61 C17_61 H17_61 120.5 . . ?
C18_61 C17_61 H17_61 120.5 . . ?
C23_61 C22_61 C21_61 120.1(13) . . ?
C23_61 C22_61 H22_61 119.9 . . ?
C21_61 C22_61 H22_61 119.9 . . ?
C19_61 C18_61 C17_61 120.0(12) . . ?
C19_61 C18_61 H18_61 120.0 . . ?
C17_61 C18_61 H18_61 120.0 . . ?
C22_61 C21_61 C20_61 122.7(12) . . ?
C22_61 C21_61 H21_61 118.6 . . ?
C20_61 C21_61 H21_61 118.6 . . ?
C18_61 C19_61 C14_61 122.7(11) . . ?
C18_61 C19_61 H19_61 118.7 . . ?
C14_61 C19_61 H19_61 118.7 . . ?
F5_91 B1_91 F4_91 114(3) . . ?
F5_91 B1_91 F2_91 111(3) . . ?
F4_91 B1_91 F2_91 118(3) . . ?
F5_91 B1_91 F3_91 101(3) . . ?
F4_91 B1_91 F3_91 104(3) . . ?
F2_91 B1_91 F3_91 108(3) . . ?
F2_92a B1_92a F5_92a 104(4) . . ?
F2_92a B1_92a F3_92a 114(4) . . ?
F5_92a B1_92a F3_92a 110(4) . . ?
F2_92a B1_92a F4_92a 109(4) . . ?
F5_92a B1_92a F4_92a 113(4) . . ?
F3_92a B1_92a F4_92a 108(4) . . ?
F3_93 B1_93 F4_93 109(3) . . ?
F3_93 B1_93 F5_93 110(3) . . ?
F4_93 B1_93 F5_93 109(3) . . ?
F3_93 B1_93 F2_93 110(3) . . ?
F4_93 B1_93 F2_93 107(3) . . ?
F5_93 B1_93 F2_93 111(3) . . ?
N1_132 C2_132 C3_132 177(9) . . ?
C2_132 C3_132 H3A_132 109.5 . . ?
C2_132 C3_132 H3B_132 109.5 . . ?
H3A_132 C3_132 H3B_132 109.5 . . ?
C2_132 C3_132 H3C_132 109.5 . . ?
H3A_132 C3_132 H3C_132 109.5 . . ?
H3B_132 C3_132 H3C_132 109.5 . . ?
N1_133 C2_133 C3_133 175(6) . . ?
C2_133 C3_133 H3A_133 109.5 . . ?
C2_133 C3_133 H3B_133 109.5 . . ?
H3A_133 C3_133 H3B_133 109.5 . . ?
C2_133 C3_133 H3C_133 109.5 . . ?
H3A_133 C3_133 H3C_133 109.5 . . ?
H3B_133 C3_133 H3C_133 109.5 . . ?
N1_134 C2_134 C3_134 165(7) . . ?
C2_134 C3_134 H3A_134 109.5 . . ?
C2_134 C3_134 H3B_134 109.5 . . ?
H3A_134 C3_134 H3B_134 109.5 . . ?
C2_134 C3_134 H3C_134 109.5 . . ?
H3A_134 C3_134 H3C_134 109.5 . . ?
H3B_134 C3_134 H3C_134 109.5 . . ?
N1_135 C2_135 C3_135 171(9) . . ?
C2_135 C3_135 H3A_135 109.5 . . ?
C2_135 C3_135 H3B_135 109.5 . . ?
H3A_135 C3_135 H3B_135 109.5 . . ?
C2_135 C3_135 H3C_135 109.5 . . ?
H3A_135 C3_135 H3C_135 109.5 . . ?
H3B_135 C3_135 H3C_135 109.5 . . ?
N9_21 Fe21_202 N19_21 149.4(10) . . ?
N9_21 Fe21_202 N16_21 85.5(9) . . ?
N19_21 Fe21_202 N16_21 80.0(8) . . ?
N9_21 Fe21_202 N25_21 119.9(10) . . ?
N19_21 Fe21_202 N25_21 84.3(9) . . ?
N16_21 Fe21_202 N25_21 148.3(10) . . ?
N9_21 Fe21_202 N12_21 79.6(8) . . ?
N19_21 Fe21_202 N12_21 84.6(9) . . ?
N16_21 Fe21_202 N12_21 120.0(10) . . ?
N25_21 Fe21_202 N12_21 85.4(9) . . ?
N9_21 Fe21_202 N22_21 84.8(8) . . ?
N19_21 Fe21_202 N22_21 120.0(10) . . ?
N16_21 Fe21_202 N22_21 84.3(9) . . ?
N25_21 Fe21_202 N22_21 79.9(8) . . ?
N12_21 Fe21_202 N22_21 149.5(10) . . ?
N19_22 Fe22_202 N25_22 86.0(9) . . ?
N19_22 Fe22_202 N9_22 148.9(10) . . ?
N25_22 Fe22_202 N9_22 119.5(10) . . ?
N19_22 Fe22_202 N12_22 84.3(9) . . ?
N25_22 Fe22_202 N12_22 84.6(9) . . ?
N9_22 Fe22_202 N12_22 81.2(8) . . ?
N19_22 Fe22_202 N22_22 120.8(10) . . ?
N25_22 Fe22_202 N22_22 79.9(8) . . ?
N9_22 Fe22_202 N22_22 83.5(9) . . ?
N12_22 Fe22_202 N22_22 149.1(11) . . ?
N19_22 Fe22_202 N16_22 79.6(8) . . ?
N25_22 Fe22_202 N16_22 149.9(10) . . ?
N9_22 Fe22_202 N16_22 84.0(9) . . ?
N12_22 Fe22_202 N16_22 119.6(10) . . ?
N22_22 Fe22_202 N16_22 85.0(9) . . ?
N19_23 Fe23_202 N9_23 148.9(11) . . ?
N19_23 Fe23_202 N12_23 85.6(9) . . ?
N9_23 Fe23_202 N12_23 80.7(9) . . ?
N19_23 Fe23_202 N16_23 79.6(9) . . ?
N9_23 Fe23_202 N16_23 83.2(10) . . ?
N12_23 Fe23_202 N16_23 119.7(11) . . ?
N19_23 Fe23_202 N25_23 85.8(9) . . ?
N9_23 Fe23_202 N25_23 120.3(11) . . ?
N12_23 Fe23_202 N25_23 84.7(9) . . ?
N16_23 Fe23_202 N25_23 150.0(11) . . ?
N19_23 Fe23_202 N22_23 120.4(10) . . ?
N9_23 Fe23_202 N22_23 83.4(9) . . ?
N12_23 Fe23_202 N22_23 148.3(11) . . ?
N16_23 Fe23_202 N22_23 85.0(9) . . ?
N25_23 Fe23_202 N22_23 80.0(8) . . ?
N9_24 Fe24_202 N16_24 86.9(9) . . ?
N9_24 Fe24_202 N19_24 149.0(10) . . ?
N16_24 Fe24_202 N19_24 79.1(8) . . ?
N9_24 Fe24_202 N12_24 80.2(8) . . ?
N16_24 Fe24_202 N12_24 122.0(10) . . ?
N19_24 Fe24_202 N12_24 84.1(9) . . ?
N9_24 Fe24_202 N25_24 118.7(10) . . ?
N16_24 Fe24_202 N25_24 147.9(10) . . ?
N19_24 Fe24_202 N25_24 85.5(9) . . ?
N12_24 Fe24_202 N25_24 83.6(9) . . ?
N9_24 Fe24_202 N22_24 84.3(9) . . ?
N16_24 Fe24_202 N22_24 84.7(9) . . ?
N19_24 Fe24_202 N22_24 121.3(10) . . ?
N12_24 Fe24_202 N22_24 147.9(10) . . ?
N25_24 Fe24_202 N22_24 79.5(8) . . ?
N22_25 Fe25_202 N25_25 80.1(8) . . ?
N22_25 Fe25_202 N16_25 85.4(9) . . ?
N25_25 Fe25_202 N16_25 146.9(11) . . ?
N22_25 Fe25_202 N9_25 85.2(9) . . ?
N25_25 Fe25_202 N9_25 123.4(11) . . ?
N16_25 Fe25_202 N9_25 84.5(9) . . ?
N22_25 Fe25_202 N12_25 147.2(11) . . ?
N25_25 Fe25_202 N12_25 84.2(9) . . ?
N16_25 Fe25_202 N12_25 121.4(11) . . ?
N9_25 Fe25_202 N12_25 79.6(8) . . ?
N22_25 Fe25_202 N19_25 122.8(10) . . ?
N25_25 Fe25_202 N19_25 85.1(9) . . ?
N16_25 Fe25_202 N19_25 78.0(9) . . ?
N9_25 Fe25_202 N19_25 144.9(10) . . ?
N12_25 Fe25_202 N19_25 84.0(9) . . ?
N12_26 Fe26_202 N25_26 83.5(10) . . ?
N12_26 Fe26_202 N16_26 140.4(12) . . ?
N25_26 Fe26_202 N16_26 128.9(12) . . ?
N12_26 Fe26_202 N19_26 84.2(10) . . ?
N25_26 Fe26_202 N19_26 83.8(10) . . ?
N16_26 Fe26_202 N19_26 78.7(9) . . ?
N12_26 Fe26_202 N22_26 130.3(12) . . ?
N25_26 Fe26_202 N22_26 80.0(9) . . ?
N16_26 Fe26_202 N22_26 82.8(10) . . ?
N19_26 Fe26_202 N22_26 139.1(12) . . ?
N12_26 Fe26_202 N9_26 79.9(9) . . ?
N25_26 Fe26_202 N9_26 141.5(12) . . ?
N16_26 Fe26_202 N9_26 83.2(10) . . ?
N19_26 Fe26_202 N9_26 128.2(12) . . ?
N22_26 Fe26_202 N9_26 84.7(10) . . ?
N9_27 Fe27_202 N25_27 144.8(13) . . ?
N9_27 Fe27_202 N19_27 125.1(12) . . ?
N25_27 Fe27_202 N19_27 83.7(10) . . ?
N9_27 Fe27_202 N22_27 83.3(10) . . ?
N25_27 Fe27_202 N22_27 80.8(9) . . ?
N19_27 Fe27_202 N22_27 144.3(12) . . ?
N9_27 Fe27_202 N16_27 83.8(10) . . ?
N25_27 Fe27_202 N16_27 125.2(12) . . ?
N19_27 Fe27_202 N16_27 78.8(9) . . ?
N22_27 Fe27_202 N16_27 84.3(10) . . ?
N9_27 Fe27_202 N12_27 79.9(9) . . ?
N25_27 Fe27_202 N12_27 84.1(11) . . ?
N19_27 Fe27_202 N12_27 84.3(10) . . ?
N22_27 Fe27_202 N12_27 125.4(12) . . ?
N16_27 Fe27_202 N12_27 143.4(12) . . ?
N19_28 Fe28_202 N25_28 84.4(9) . . ?
N19_28 Fe28_202 N16_28 78.2(8) . . ?
N25_28 Fe28_202 N16_28 121.4(10) . . ?
N19_28 Fe28_202 N22_28 146.5(10) . . ?
N25_28 Fe28_202 N22_28 80.9(8) . . ?
N16_28 Fe28_202 N22_28 84.0(9) . . ?
N19_28 Fe28_202 N12_28 84.7(9) . . ?
N25_28 Fe28_202 N12_28 85.2(9) . . ?
N16_28 Fe28_202 N12_28 146.1(10) . . ?
N22_28 Fe28_202 N12_28 123.6(10) . . ?
N19_28 Fe28_202 N9_28 121.7(10) . . ?
N25_28 Fe28_202 N9_28 147.3(10) . . ?
N16_28 Fe28_202 N9_28 85.7(9) . . ?
N22_28 Fe28_202 N9_28 84.6(8) . . ?
N12_28 Fe28_202 N9_28 78.7(8) . . ?
N16_29 Fe29_202 N9_29 84.6(10) . . ?
N16_29 Fe29_202 N19_29 80.0(9) . . ?
N9_29 Fe29_202 N19_29 124.2(11) . . ?
N16_29 Fe29_202 N22_29 84.6(10) . . ?
N9_29 Fe29_202 N22_29 84.2(10) . . ?
N19_29 Fe29_202 N22_29 145.7(11) . . ?
N16_29 Fe29_202 N12_29 146.6(11) . . ?
N9_29 Fe29_202 N12_29 80.7(9) . . ?
N19_29 Fe29_202 N12_29 83.8(10) . . ?
N22_29 Fe29_202 N12_29 123.1(11) . . ?
N16_29 Fe29_202 N25_29 122.3(11) . . ?
N9_29 Fe29_202 N25_29 146.5(11) . . ?
N19_29 Fe29_202 N25_29 83.2(10) . . ?
N22_29 Fe29_202 N25_29 79.4(9) . . ?
N12_29 Fe29_202 N25_29 84.2(9) . . ?
N12_30 Fe30_202 N19_30 85.0(10) . . ?
N12_30 Fe30_202 N9_30 80.4(10) . . ?
N19_30 Fe30_202 N9_30 141.0(13) . . ?
N12_30 Fe30_202 N16_30 131.7(12) . . ?
N19_30 Fe30_202 N16_30 78.3(9) . . ?
N9_30 Fe30_202 N16_30 84.9(11) . . ?
N12_30 Fe30_202 N25_30 83.6(10) . . ?
N19_30 Fe30_202 N25_30 84.5(10) . . ?
N9_30 Fe30_202 N25_30 128.8(12) . . ?
N16_30 Fe30_202 N25_30 138.1(12) . . ?
N12_30 Fe30_202 N22_30 137.8(12) . . ?
N19_30 Fe30_202 N22_30 128.7(12) . . ?
N9_30 Fe30_202 N22_30 83.7(10) . . ?
N16_30 Fe30_202 N22_30 84.9(10) . . ?
N25_30 Fe30_202 N22_30 76.7(9) . . ?
N16_31 Fe31_202 N19_31 80.0(9) . . ?
N16_31 Fe31_202 N9_31 83.3(10) . . ?
N19_31 Fe31_202 N9_31 139.3(12) . . ?
N16_31 Fe31_202 N25_31 142.6(12) . . ?
N19_31 Fe31_202 N25_31 84.8(10) . . ?
N9_31 Fe31_202 N25_31 127.8(11) . . ?
N16_31 Fe31_202 N22_31 85.1(10) . . ?
N19_31 Fe31_202 N22_31 130.2(11) . . ?
N9_31 Fe31_202 N22_31 84.4(10) . . ?
N25_31 Fe31_202 N22_31 79.0(9) . . ?
N16_31 Fe31_202 N12_31 127.4(11) . . ?
N19_31 Fe31_202 N12_31 82.5(10) . . ?
N9_31 Fe31_202 N12_31 78.8(9) . . ?
N25_31 Fe31_202 N12_31 83.5(10) . . ?
N22_31 Fe31_202 N12_31 140.5(11) . . ?
N19_32 Fe32_202 N12_32 86.5(10) . . ?
N19_32 Fe32_202 N16_32 80.7(9) . . ?
N12_32 Fe32_202 N16_32 133.5(12) . . ?
N19_32 Fe32_202 N9_32 145.7(13) . . ?
N12_32 Fe32_202 N9_32 80.0(9) . . ?
N16_32 Fe32_202 N9_32 86.0(10) . . ?
N19_32 Fe32_202 N25_32 84.5(11) . . ?
N12_32 Fe32_202 N25_32 83.0(10) . . ?
N16_32 Fe32_202 N25_32 138.9(12) . . ?
N9_32 Fe32_202 N25_32 124.3(11) . . ?
N19_32 Fe32_202 N22_32 127.8(12) . . ?
N12_32 Fe32_202 N22_32 137.0(11) . . ?
N16_32 Fe32_202 N22_32 82.8(10) . . ?
N9_32 Fe32_202 N22_32 81.1(10) . . ?
N25_32 Fe32_202 N22_32 76.4(9) . . ?
N3_24 Pd21_201 N3_25 89.2(9) . . ?
N3_24 Pd21_201 N3_21 176.8(9) . . ?
N3_25 Pd21_201 N3_21 87.8(9) . . ?
N3_24 Pd21_201 N3_28 91.5(9) . . ?
N3_25 Pd21_201 N3_28 177.5(9) . . ?
N3_21 Pd21_201 N3_28 91.5(9) . . ?
N3_29 Pd22_201 N29_21 91.3(10) . . ?
N3_29 Pd22_201 N3_32 178.1(11) . . ?
N29_21 Pd22_201 N3_32 89.1(9) . . ?
N3_29 Pd22_201 N3_22 89.4(10) . . ?
N29_21 Pd22_201 N3_22 179.3(11) . . ?
N3_32 Pd22_201 N3_22 90.2(9) . . ?
N29_26 Pd23_201 N29_27 179.2(13) . . ?
N29_26 Pd23_201 N29_22 91.9(11) . . ?
N29_27 Pd23_201 N29_22 88.4(11) . . ?
N29_26 Pd23_201 N3_23 89.7(12) . . ?
N29_27 Pd23_201 N3_23 90.0(12) . . ?
N29_22 Pd23_201 N3_23 178.4(11) . . ?
N29_23 Pd24_201 N29_24 178.5(10) . . ?
N29_23 Pd24_201 N29_31 90.9(9) . . ?
N29_24 Pd24_201 N29_31 89.4(9) . . ?
N29_23 Pd24_201 N29_30 90.1(10) . . ?
N29_24 Pd24_201 N29_30 89.6(10) . . ?
N29_31 Pd24_201 N29_30 178.8(11) . . ?
N29_25 Pd25_201 N3_26 172.9(10) . . ?
N29_25 Pd25_201 N3_30 90.6(10) . . ?
N3_26 Pd25_201 N3_30 90.0(10) . . ?
N29_25 Pd25_201 N29_29 89.4(10) . . ?
N3_26 Pd25_201 N29_29 89.8(10) . . ?
N3_30 Pd25_201 N29_29 177.4(11) . . ?
N3_27 Pd26_201 N29_32 91.8(10) . . ?
N3_27 Pd26_201 N3_31 88.1(10) . . ?
N29_32 Pd26_201 N3_31 177.9(11) . . ?
N3_27 Pd26_201 N29_28 179.4(12) . . ?
N29_32 Pd26_201 N29_28 88.6(10) . . ?
N3_31 Pd26_201 N29_28 91.5(10) . . ?
C20_52 B1_52 C8_52 111.9(12) . . ?
C20_52 B1_52 C14_52 111.9(12) . . ?
C8_52 B1_52 C14_52 108.7(12) . . ?
C20_52 B1_52 C2_52 106.8(12) . . ?
C8_52 B1_52 C2_52 107.5(12) . . ?
C14_52 B1_52 C2_52 109.8(12) . . ?
C25_52 C20_52 C21_52 114.6(10) . . ?
C25_52 C20_52 B1_52 123.0(13) . . ?
C21_52 C20_52 B1_52 122.4(13) . . ?
C3_52 C2_52 C7_52 114.9(9) . . ?
C3_52 C2_52 B1_52 122.5(13) . . ?
C7_52 C2_52 B1_52 122.7(13) . . ?
C24_52 C25_52 C20_52 123.7(11) . . ?
C24_52 C25_52 H25_52 118.2 . . ?
C20_52 C25_52 H25_52 118.2 . . ?
C4_52 C3_52 C2_52 122.9(11) . . ?
C4_52 C3_52 H3_52 118.5 . . ?
C2_52 C3_52 H3_52 118.5 . . ?
C25_52 C24_52 C23_52 120.2(12) . . ?
C25_52 C24_52 H24_52 119.9 . . ?
C23_52 C24_52 H24_52 119.9 . . ?
C5_52 C4_52 C3_52 120.4(12) . . ?
C5_52 C4_52 H4_52 119.8 . . ?
C3_52 C4_52 H4_52 119.8 . . ?
C24_52 C23_52 C22_52 117.8(13) . . ?
C24_52 C23_52 H23_52 121.1 . . ?
C22_52 C23_52 H23_52 121.1 . . ?
C4_52 C5_52 C6_52 118.7(12) . . ?
C4_52 C5_52 H5_52 120.7 . . ?
C6_52 C5_52 H5_52 120.7 . . ?
C21_52 C22_52 C23_52 121.1(12) . . ?
C21_52 C22_52 H22_52 119.4 . . ?
C23_52 C22_52 H22_52 119.4 . . ?
C5_52 C6_52 C7_52 120.4(12) . . ?
C5_52 C6_52 H6_52 119.8 . . ?
C7_52 C6_52 H6_52 119.8 . . ?
C22_52 C21_52 C20_52 122.5(11) . . ?
C22_52 C21_52 H21_52 118.8 . . ?
C20_52 C21_52 H21_52 118.8 . . ?
C6_52 C7_52 C2_52 122.8(11) . . ?
C6_52 C7_52 H7_52 118.6 . . ?
C2_52 C7_52 H7_52 118.6 . . ?
C15_52 C14_52 C19_52 116.2(10) . . ?
C15_52 C14_52 B1_52 122.7(13) . . ?
C19_52 C14_52 B1_52 121.1(13) . . ?
C13_52 C8_52 C9_52 115.9(9) . . ?
C13_52 C8_52 B1_52 121.8(12) . . ?
C9_52 C8_52 B1_52 122.1(13) . . ?
C18_52 C19_52 C14_52 122.5(11) . . ?
C18_52 C19_52 H19_52 118.7 . . ?
C14_52 C19_52 H19_52 118.7 . . ?
C10_52 C9_52 C8_52 122.6(11) . . ?
C10_52 C9_52 H9_52 118.7 . . ?
C8_52 C9_52 H9_52 118.7 . . ?
C17_52 C18_52 C19_52 119.5(12) . . ?
C17_52 C18_52 H18_52 120.3 . . ?
C19_52 C18_52 H18_52 120.3 . . ?
C11_52 C10_52 C9_52 119.6(12) . . ?
C11_52 C10_52 H10_52 120.2 . . ?
C9_52 C10_52 H10_52 120.2 . . ?
C16_52 C17_52 C18_52 119.7(12) . . ?
C16_52 C17_52 H17_52 120.2 . . ?
C18_52 C17_52 H17_52 120.2 . . ?
C10_52 C11_52 C12_52 120.2(12) . . ?
C10_52 C11_52 H11_52 119.9 . . ?
C12_52 C11_52 H11_52 119.9 . . ?
C17_52 C16_52 C15_52 120.2(12) . . ?
C17_52 C16_52 H16_52 119.9 . . ?
C15_52 C16_52 H16_52 119.9 . . ?
C13_52 C12_52 C11_52 119.0(12) . . ?
C13_52 C12_52 H12_52 120.5 . . ?
C11_52 C12_52 H12_52 120.5 . . ?
C16_52 C15_52 C14_52 121.9(11) . . ?
C16_52 C15_52 H15_52 119.0 . . ?
C14_52 C15_52 H15_52 119.0 . . ?
C12_52 C13_52 C8_52 122.8(11) . . ?
C12_52 C13_52 H13_52 118.6 . . ?
C8_52 C13_52 H13_52 118.6 . . ?
C8_53 B1_53 C20_53 101.8(12) . . ?
C8_53 B1_53 C2_53 112.7(13) . . ?
C20_53 B1_53 C2_53 119.7(13) . . ?
C8_53 B1_53 C14_53 108.4(12) . . ?
C20_53 B1_53 C14_53 110.8(13) . . ?
C2_53 B1_53 C14_53 103.3(12) . . ?
C7_53 C2_53 C3_53 115.1(10) . . ?
C7_53 C2_53 B1_53 124.2(13) . . ?
C3_53 C2_53 B1_53 120.5(13) . . ?
C4_53 C3_53 C2_53 122.9(11) . . ?
C4_53 C3_53 H3_53 118.5 . . ?
C2_53 C3_53 H3_53 118.5 . . ?
C3_53 C4_53 C5_53 120.0(12) . . ?
C3_53 C4_53 H4_53 120.0 . . ?
C5_53 C4_53 H4_53 120.0 . . ?
C6_53 C5_53 C4_53 118.6(12) . . ?
C6_53 C5_53 H5_53 120.7 . . ?
C4_53 C5_53 H5_53 120.7 . . ?
C5_53 C6_53 C7_53 120.5(12) . . ?
C5_53 C6_53 H6_53 119.8 . . ?
C7_53 C6_53 H6_53 119.8 . . ?
C6_53 C7_53 C2_53 122.7(11) . . ?
C6_53 C7_53 H7_53 118.7 . . ?
C2_53 C7_53 H7_53 118.7 . . ?
C9_53 C8_53 C13_53 115.4(9) . . ?
C9_53 C8_53 B1_53 122.1(13) . . ?
C13_53 C8_53 B1_53 122.5(13) . . ?
C10_53 C9_53 C8_53 122.9(11) . . ?
C10_53 C9_53 H9_53 118.5 . . ?
C8_53 C9_53 H9_53 118.5 . . ?
C11_53 C10_53 C9_53 119.7(12) . . ?
C11_53 C10_53 H10_53 120.2 . . ?
C9_53 C10_53 H10_53 120.2 . . ?
C10_53 C11_53 C12_53 119.4(12) . . ?
C10_53 C11_53 H11_53 120.3 . . ?
C12_53 C11_53 H11_53 120.3 . . ?
C11_53 C12_53 C13_53 120.0(12) . . ?
C11_53 C12_53 H12_53 120.0 . . ?
C13_53 C12_53 H12_53 120.0 . . ?
C12_53 C13_53 C8_53 122.5(11) . . ?
C12_53 C13_53 H13_53 118.7 . . ?
C8_53 C13_53 H13_53 118.7 . . ?
C19_53 C14_53 C15_53 115.2(10) . . ?
C19_53 C14_53 B1_53 123.2(13) . . ?
C15_53 C14_53 B1_53 121.5(13) . . ?
C16_53 C15_53 C14_53 122.7(11) . . ?
C16_53 C15_53 H15_53 118.6 . . ?
C14_53 C15_53 H15_53 118.6 . . ?
C15_53 C16_53 C17_53 120.2(12) . . ?
C15_53 C16_53 H16_53 119.9 . . ?
C17_53 C16_53 H16_53 119.9 . . ?
C16_53 C17_53 C18_53 118.7(12) . . ?
C16_53 C17_53 H17_53 120.6 . . ?
C18_53 C17_53 H17_53 120.6 . . ?
C19_53 C18_53 C17_53 120.2(12) . . ?
C19_53 C18_53 H18_53 119.9 . . ?
C17_53 C18_53 H18_53 119.9 . . ?
C18_53 C19_53 C14_53 122.9(11) . . ?
C18_53 C19_53 H19_53 118.5 . . ?
C14_53 C19_53 H19_53 118.5 . . ?
C25_53 C20_53 C21_53 114.8(10) . . ?
C25_53 C20_53 B1_53 123.6(14) . . ?
C21_53 C20_53 B1_53 121.6(14) . . ?
C22_53 C21_53 C20_53 123.2(12) . . ?
C22_53 C21_53 H21_53 118.4 . . ?
C20_53 C21_53 H21_53 118.4 . . ?
C21_53 C22_53 C23_53 119.9(12) . . ?
C21_53 C22_53 H22_53 120.1 . . ?
C23_53 C22_53 H22_53 120.1 . . ?
C22_53 C23_53 C24_53 118.7(13) . . ?
C22_53 C23_53 H23_53 120.7 . . ?
C24_53 C23_53 H23_53 120.7 . . ?
C25_53 C24_53 C23_53 120.2(13) . . ?
C25_53 C24_53 H24_53 119.9 . . ?
C23_53 C24_53 H24_53 119.9 . . ?
C24_53 C25_53 C20_53 123.2(12) . . ?
C24_53 C25_53 H25_53 118.4 . . ?
C20_53 C25_53 H25_53 118.4 . . ?
C14_54 B1_54 C8_54 106.1(12) . . ?
C14_54 B1_54 C20_54 113.0(13) . . ?
C8_54 B1_54 C20_54 108.4(12) . . ?
C14_54 B1_54 C2_54 108.6(12) . . ?
C8_54 B1_54 C2_54 114.8(13) . . ?
C20_54 B1_54 C2_54 106.1(12) . . ?
C7_54 C2_54 C3_54 115.6(10) . . ?
C7_54 C2_54 B1_54 123.1(13) . . ?
C3_54 C2_54 B1_54 121.2(13) . . ?
C4_54 C3_54 C2_54 122.7(11) . . ?
C4_54 C3_54 H3_54 118.6 . . ?
C2_54 C3_54 H3_54 118.6 . . ?
C5_54 C4_54 C3_54 119.8(12) . . ?
C5_54 C4_54 H4_54 120.1 . . ?
C3_54 C4_54 H4_54 120.1 . . ?
C4_54 C5_54 C6_54 119.4(13) . . ?
C4_54 C5_54 H5_54 120.3 . . ?
C6_54 C5_54 H5_54 120.3 . . ?
C5_54 C6_54 C7_54 120.2(12) . . ?
C5_54 C6_54 H6_54 119.9 . . ?
C7_54 C6_54 H6_54 119.9 . . ?
C6_54 C7_54 C2_54 122.2(11) . . ?
C6_54 C7_54 H7_54 118.9 . . ?
C2_54 C7_54 H7_54 118.9 . . ?
C13_54 C8_54 C9_54 115.1(10) . . ?
C13_54 C8_54 B1_54 122.2(13) . . ?
C9_54 C8_54 B1_54 122.5(13) . . ?
C12_54 C13_54 C8_54 122.9(11) . . ?
C12_54 C13_54 H13_54 118.6 . . ?
C8_54 C13_54 H13_54 118.6 . . ?
C10_54 C9_54 C8_54 122.9(11) . . ?
C10_54 C9_54 H9_54 118.5 . . ?
C8_54 C9_54 H9_54 118.5 . . ?
C11_54 C12_54 C13_54 120.2(12) . . ?
C11_54 C12_54 H12_54 119.9 . . ?
C13_54 C12_54 H12_54 119.9 . . ?
C9_54 C10_54 C11_54 120.1(12) . . ?
C9_54 C10_54 H10_54 120.0 . . ?
C11_54 C10_54 H10_54 120.0 . . ?
C12_54 C11_54 C10_54 118.8(12) . . ?
C12_54 C11_54 H11_54 120.6 . . ?
C10_54 C11_54 H11_54 120.6 . . ?
C21_54 C20_54 C25_54 115.5(10) . . ?
C21_54 C20_54 B1_54 124.8(14) . . ?
C25_54 C20_54 B1_54 119.7(13) . . ?
C19_54 C14_54 C15_54 115.3(9) . . ?
C19_54 C14_54 B1_54 122.4(13) . . ?
C15_54 C14_54 B1_54 122.3(13) . . ?
C22_54 C21_54 C20_54 122.0(11) . . ?
C22_54 C21_54 H21_54 119.0 . . ?
C20_54 C21_54 H21_54 119.0 . . ?
C16_54 C15_54 C14_54 123.0(11) . . ?
C16_54 C15_54 H15_54 118.5 . . ?
C14_54 C15_54 H15_54 118.5 . . ?
C23_54 C22_54 C21_54 120.3(12) . . ?
C23_54 C22_54 H22_54 119.8 . . ?
C21_54 C22_54 H22_54 119.8 . . ?
C15_54 C16_54 C17_54 119.7(12) . . ?
C15_54 C16_54 H16_54 120.1 . . ?
C17_54 C16_54 H16_54 120.1 . . ?
C22_54 C23_54 C24_54 119.6(13) . . ?
C22_54 C23_54 H23_54 120.2 . . ?
C24_54 C23_54 H23_54 120.2 . . ?
C18_54 C17_54 C16_54 119.2(12) . . ?
C18_54 C17_54 H17_54 120.4 . . ?
C16_54 C17_54 H17_54 120.4 . . ?
C23_54 C24_54 C25_54 119.3(12) . . ?
C23_54 C24_54 H24_54 120.4 . . ?
C25_54 C24_54 H24_54 120.4 . . ?
C17_54 C18_54 C19_54 120.3(12) . . ?
C17_54 C18_54 H18_54 119.8 . . ?
C19_54 C18_54 H18_54 119.8 . . ?
C24_54 C25_54 C20_54 123.3(12) . . ?
C24_54 C25_54 H25_54 118.4 . . ?
C20_54 C25_54 H25_54 118.4 . . ?
C18_54 C19_54 C14_54 122.5(11) . . ?
C18_54 C19_54 H19_54 118.7 . . ?
C14_54 C19_54 H19_54 118.7 . . ?
C8_55 B1_55 C20_55 109.3(11) . . ?
C8_55 B1_55 C2_55 111.3(11) . . ?
C20_55 B1_55 C2_55 109.7(12) . . ?
C8_55 B1_55 C14_55 110.8(11) . . ?
C20_55 B1_55 C14_55 109.5(12) . . ?
C2_55 B1_55 C14_55 106.2(11) . . ?
C19_55 C14_55 C15_55 114.9(9) . . ?
C19_55 C14_55 B1_55 122.7(13) . . ?
C15_55 C14_55 B1_55 122.3(12) . . ?
C3_55 C2_55 C7_55 115.3(9) . . ?
C3_55 C2_55 B1_55 121.8(12) . . ?
C7_55 C2_55 B1_55 122.9(12) . . ?
C18_55 C19_55 C14_55 123.2(11) . . ?
C18_55 C19_55 H19_55 118.4 . . ?
C14_55 C19_55 H19_55 118.4 . . ?
C4_55 C3_55 C2_55 123.0(11) . . ?
C4_55 C3_55 H3_55 118.5 . . ?
C2_55 C3_55 H3_55 118.5 . . ?
C17_55 C18_55 C19_55 119.9(12) . . ?
C17_55 C18_55 H18_55 120.1 . . ?
C19_55 C18_55 H18_55 120.1 . . ?
C5_55 C4_55 C3_55 119.7(12) . . ?
C5_55 C4_55 H4_55 120.2 . . ?
C3_55 C4_55 H4_55 120.2 . . ?
C16_55 C17_55 C18_55 118.8(12) . . ?
C16_55 C17_55 H17_55 120.6 . . ?
C18_55 C17_55 H17_55 120.6 . . ?
C6_55 C5_55 C4_55 119.3(12) . . ?
C6_55 C5_55 H5_55 120.4 . . ?
C4_55 C5_55 H5_55 120.4 . . ?
C17_55 C16_55 C15_55 120.6(12) . . ?
C17_55 C16_55 H16_55 119.7 . . ?
C15_55 C16_55 H16_55 119.7 . . ?
C5_55 C6_55 C7_55 120.5(12) . . ?
C5_55 C6_55 H6_55 119.8 . . ?
C7_55 C6_55 H6_55 119.8 . . ?
C16_55 C15_55 C14_55 122.6(11) . . ?
C16_55 C15_55 H15_55 118.7 . . ?
C14_55 C15_55 H15_55 118.7 . . ?
C6_55 C7_55 C2_55 122.3(11) . . ?
C6_55 C7_55 H7_55 118.9 . . ?
C2_55 C7_55 H7_55 118.9 . . ?
C9_55 C8_55 C13_55 115.5(9) . . ?
C9_55 C8_55 B1_55 121.9(12) . . ?
C13_55 C8_55 B1_55 122.5(12) . . ?
C10_55 C9_55 C8_55 122.9(11) . . ?
C10_55 C9_55 H9_55 118.6 . . ?
C8_55 C9_55 H9_55 118.6 . . ?
C11_55 C10_55 C9_55 119.8(12) . . ?
C11_55 C10_55 H10_55 120.1 . . ?
C9_55 C10_55 H10_55 120.1 . . ?
C12_55 C11_55 C10_55 119.1(12) . . ?
C12_55 C11_55 H11_55 120.4 . . ?
C10_55 C11_55 H11_55 120.4 . . ?
C11_55 C12_55 C13_55 120.4(12) . . ?
C11_55 C12_55 H12_55 119.8 . . ?
C13_55 C12_55 H12_55 119.8 . . ?
C12_55 C13_55 C8_55 122.2(11) . . ?
C12_55 C13_55 H13_55 118.9 . . ?
C8_55 C13_55 H13_55 118.9 . . ?
C21_55 C20_55 C25_55 115.3(10) . . ?
C21_55 C20_55 B1_55 122.0(13) . . ?
C25_55 C20_55 B1_55 122.6(13) . . ?
C24_55 C25_55 C20_55 122.4(11) . . ?
C24_55 C25_55 H25_55 118.8 . . ?
C20_55 C25_55 H25_55 118.8 . . ?
C22_55 C21_55 C20_55 122.9(11) . . ?
C22_55 C21_55 H21_55 118.6 . . ?
C20_55 C21_55 H21_55 118.6 . . ?
C23_55 C24_55 C25_55 120.6(12) . . ?
C23_55 C24_55 H24_55 119.7 . . ?
C25_55 C24_55 H24_55 119.7 . . ?
C21_55 C22_55 C23_55 120.0(12) . . ?
C21_55 C22_55 H22_55 120.0 . . ?
C23_55 C22_55 H22_55 120.0 . . ?
C24_55 C23_55 C22_55 118.8(12) . . ?
C24_55 C23_55 H23_55 120.6 . . ?
C22_55 C23_55 H23_55 120.6 . . ?
C2_56 B1_56 C20_56 106.2(11) . . ?
C2_56 B1_56 C14_56 109.4(11) . . ?
C20_56 B1_56 C14_56 112.8(11) . . ?
C2_56 B1_56 C8_56 113.9(12) . . ?
C20_56 B1_56 C8_56 107.9(11) . . ?
C14_56 B1_56 C8_56 106.7(11) . . ?
C7_56 C2_56 C3_56 115.5(9) . . ?
C7_56 C2_56 B1_56 123.0(13) . . ?
C3_56 C2_56 B1_56 121.5(13) . . ?
C4_56 C3_56 C2_56 122.9(11) . . ?
C4_56 C3_56 H3_56 118.6 . . ?
C2_56 C3_56 H3_56 118.6 . . ?
C5_56 C4_56 C3_56 119.6(12) . . ?
C5_56 C4_56 H4_56 120.2 . . ?
C3_56 C4_56 H4_56 120.2 . . ?
C4_56 C5_56 C6_56 119.6(12) . . ?
C4_56 C5_56 H5_56 120.2 . . ?
C6_56 C5_56 H5_56 120.2 . . ?
C5_56 C6_56 C7_56 119.7(12) . . ?
C5_56 C6_56 H6_56 120.1 . . ?
C7_56 C6_56 H6_56 120.1 . . ?
C6_56 C7_56 C2_56 122.7(11) . . ?
C6_56 C7_56 H7_56 118.7 . . ?
C2_56 C7_56 H7_56 118.7 . . ?
C13_56 C8_56 C9_56 115.9(9) . . ?
C13_56 C8_56 B1_56 121.8(12) . . ?
C9_56 C8_56 B1_56 122.4(12) . . ?
C12_56 C13_56 C8_56 122.9(11) . . ?
C12_56 C13_56 H13_56 118.5 . . ?
C8_56 C13_56 H13_56 118.5 . . ?
C10_56 C9_56 C8_56 121.9(11) . . ?
C10_56 C9_56 H9_56 119.1 . . ?
C8_56 C9_56 H9_56 119.1 . . ?
C11_56 C12_56 C13_56 119.2(12) . . ?
C11_56 C12_56 H12_56 120.4 . . ?
C13_56 C12_56 H12_56 120.4 . . ?
C11_56 C10_56 C9_56 120.4(12) . . ?
C11_56 C10_56 H10_56 119.8 . . ?
C9_56 C10_56 H10_56 119.8 . . ?
C10_56 C11_56 C12_56 119.8(12) . . ?
C10_56 C11_56 H11_56 120.1 . . ?
C12_56 C11_56 H11_56 120.1 . . ?
C25_56 C20_56 C21_56 115.6(10) . . ?
C25_56 C20_56 B1_56 122.1(13) . . ?
C21_56 C20_56 B1_56 122.3(13) . . ?
C15_56 C14_56 C19_56 116.2(9) . . ?
C15_56 C14_56 B1_56 123.0(12) . . ?
C19_56 C14_56 B1_56 120.7(12) . . ?
C24_56 C25_56 C20_56 122.6(11) . . ?
C24_56 C25_56 H25_56 118.7 . . ?
C20_56 C25_56 H25_56 118.7 . . ?
C16_56 C15_56 C14_56 122.1(11) . . ?
C16_56 C15_56 H15_56 118.9 . . ?
C14_56 C15_56 H15_56 118.9 . . ?
C23_56 C24_56 C25_56 119.8(12) . . ?
C23_56 C24_56 H24_56 120.1 . . ?
C25_56 C24_56 H24_56 120.1 . . ?
C17_56 C16_56 C15_56 119.9(12) . . ?
C17_56 C16_56 H16_56 120.0 . . ?
C15_56 C16_56 H16_56 120.0 . . ?
C24_56 C23_56 C22_56 119.7(12) . . ?
C24_56 C23_56 H23_56 120.2 . . ?
C22_56 C23_56 H23_56 120.2 . . ?
C16_56 C17_56 C18_56 119.8(12) . . ?
C16_56 C17_56 H17_56 120.1 . . ?
C18_56 C17_56 H17_56 120.1 . . ?
C23_56 C22_56 C21_56 119.8(12) . . ?
C23_56 C22_56 H22_56 120.1 . . ?
C21_56 C22_56 H22_56 120.1 . . ?
C17_56 C18_56 C19_56 119.5(12) . . ?
C17_56 C18_56 H18_56 120.3 . . ?
C19_56 C18_56 H18_56 120.3 . . ?
C22_56 C21_56 C20_56 122.5(11) . . ?
C22_56 C21_56 H21_56 118.8 . . ?
C20_56 C21_56 H21_56 118.8 . . ?
C18_56 C19_56 C14_56 122.4(11) . . ?
C18_56 C19_56 H19_56 118.8 . . ?
C14_56 C19_56 H19_56 118.8 . . ?
C2_57 B1_57 C20_57 108.8(11) . . ?
C2_57 B1_57 C14_57 112.1(11) . . ?
C20_57 B1_57 C14_57 111.8(11) . . ?
C2_57 B1_57 C8_57 107.6(11) . . ?
C20_57 B1_57 C8_57 112.4(11) . . ?
C14_57 B1_57 C8_57 104.1(11) . . ?
C3_57 C2_57 C7_57 115.3(9) . . ?
C3_57 C2_57 B1_57 122.8(12) . . ?
C7_57 C2_57 B1_57 122.0(12) . . ?
C4_57 C3_57 C2_57 122.9(11) . . ?
C4_57 C3_57 H3_57 118.5 . . ?
C2_57 C3_57 H3_57 118.5 . . ?
C3_57 C4_57 C5_57 119.8(12) . . ?
C3_57 C4_57 H4_57 120.1 . . ?
C5_57 C4_57 H4_57 120.1 . . ?
C6_57 C5_57 C4_57 119.0(12) . . ?
C6_57 C5_57 H5_57 120.5 . . ?
C4_57 C5_57 H5_57 120.5 . . ?
C5_57 C6_57 C7_57 120.5(12) . . ?
C5_57 C6_57 H6_57 119.7 . . ?
C7_57 C6_57 H6_57 119.7 . . ?
C6_57 C7_57 C2_57 122.4(11) . . ?
C6_57 C7_57 H7_57 118.8 . . ?
C2_57 C7_57 H7_57 118.8 . . ?
C21_57 C20_57 C25_57 115.3(10) . . ?
C21_57 C20_57 B1_57 122.9(13) . . ?
C25_57 C20_57 B1_57 121.8(13) . . ?
C9_57 C8_57 C13_57 115.3(9) . . ?
C9_57 C8_57 B1_57 122.7(12) . . ?
C13_57 C8_57 B1_57 122.0(12) . . ?
C22_57 C21_57 C20_57 123.1(11) . . ?
C22_57 C21_57 H21_57 118.5 . . ?
C20_57 C21_57 H21_57 118.5 . . ?
C10_57 C9_57 C8_57 122.6(11) . . ?
C10_57 C9_57 H9_57 118.7 . . ?
C8_57 C9_57 H9_57 118.7 . . ?
C23_57 C22_57 C21_57 119.7(12) . . ?
C23_57 C22_57 H22_57 120.1 . . ?
C21_57 C22_57 H22_57 120.1 . . ?
C11_57 C10_57 C9_57 120.1(12) . . ?
C11_57 C10_57 H10_57 119.9 . . ?
C9_57 C10_57 H10_57 119.9 . . ?
C22_57 C23_57 C24_57 119.4(13) . . ?
C22_57 C23_57 H23_57 120.3 . . ?
C24_57 C23_57 H23_57 120.3 . . ?
C10_57 C11_57 C12_57 119.1(12) . . ?
C10_57 C11_57 H11_57 120.4 . . ?
C12_57 C11_57 H11_57 120.4 . . ?
C23_57 C24_57 C25_57 120.1(12) . . ?
C23_57 C24_57 H24_57 119.9 . . ?
C25_57 C24_57 H24_57 119.9 . . ?
C11_57 C12_57 C13_57 120.0(12) . . ?
C11_57 C12_57 H12_57 120.0 . . ?
C13_57 C12_57 H12_57 120.0 . . ?
C24_57 C25_57 C20_57 122.5(11) . . ?
C24_57 C25_57 H25_57 118.8 . . ?
C20_57 C25_57 H25_57 118.8 . . ?
C12_57 C13_57 C8_57 122.7(11) . . ?
C12_57 C13_57 H13_57 118.6 . . ?
C8_57 C13_57 H13_57 118.6 . . ?
C15_57 C14_57 C19_57 115.6(9) . . ?
C15_57 C14_57 B1_57 123.2(12) . . ?
C19_57 C14_57 B1_57 120.9(12) . . ?
C18_57 C19_57 C14_57 122.7(11) . . ?
C18_57 C19_57 H19_57 118.6 . . ?
C14_57 C19_57 H19_57 118.6 . . ?
C17_57 C18_57 C19_57 119.8(12) . . ?
C17_57 C18_57 H18_57 120.1 . . ?
C19_57 C18_57 H18_57 120.1 . . ?
C16_57 C17_57 C18_57 119.3(12) . . ?
C16_57 C17_57 H17_57 120.3 . . ?
C18_57 C17_57 H17_57 120.3 . . ?
C17_57 C16_57 C15_57 120.2(12) . . ?
C17_57 C16_57 H16_57 119.9 . . ?
C15_57 C16_57 H16_57 119.9 . . ?
C16_57 C15_57 C14_57 122.4(11) . . ?
C16_57 C15_57 H15_57 118.8 . . ?
C14_57 C15_57 H15_57 118.8 . . ?
C8_58 B1_58 C20_58 106.9(11) . . ?
C8_58 B1_58 C2_58 108.7(11) . . ?
C20_58 B1_58 C2_58 115.0(12) . . ?
C8_58 B1_58 C14_58 111.6(12) . . ?
C20_58 B1_58 C14_58 109.5(11) . . ?
C2_58 B1_58 C14_58 105.3(11) . . ?
C3_58 C2_58 C7_58 115.2(9) . . ?
C3_58 C2_58 B1_58 122.1(12) . . ?
C7_58 C2_58 B1_58 122.7(12) . . ?
C6_58 C7_58 C2_58 122.9(11) . . ?
C6_58 C7_58 H7_58 118.5 . . ?
C2_58 C7_58 H7_58 118.5 . . ?
C4_58 C3_58 C2_58 122.8(11) . . ?
C4_58 C3_58 H3_58 118.6 . . ?
C2_58 C3_58 H3_58 118.6 . . ?
C5_58 C6_58 C7_58 119.9(12) . . ?
C5_58 C6_58 H6_58 120.0 . . ?
C7_58 C6_58 H6_58 120.0 . . ?
C3_58 C4_58 C5_58 119.9(12) . . ?
C3_58 C4_58 H4_58 120.0 . . ?
C5_58 C4_58 H4_58 120.0 . . ?
C6_58 C5_58 C4_58 119.2(12) . . ?
C6_58 C5_58 H5_58 120.4 . . ?
C4_58 C5_58 H5_58 120.4 . . ?
C13_58 C8_58 C9_58 115.7(9) . . ?
C13_58 C8_58 B1_58 122.8(13) . . ?
C9_58 C8_58 B1_58 121.5(13) . . ?
C10_58 C9_58 C8_58 122.7(11) . . ?
C10_58 C9_58 H9_58 118.7 . . ?
C8_58 C9_58 H9_58 118.7 . . ?
C11_58 C10_58 C9_58 119.7(12) . . ?
C11_58 C10_58 H10_58 120.1 . . ?
C9_58 C10_58 H10_58 120.1 . . ?
C10_58 C11_58 C12_58 119.7(12) . . ?
C10_58 C11_58 H11_58 120.2 . . ?
C12_58 C11_58 H11_58 120.2 . . ?
C11_58 C12_58 C13_58 119.6(12) . . ?
C11_58 C12_58 H12_58 120.2 . . ?
C13_58 C12_58 H12_58 120.2 . . ?
C12_58 C13_58 C8_58 122.7(11) . . ?
C12_58 C13_58 H13_58 118.7 . . ?
C8_58 C13_58 H13_58 118.7 . . ?
C25_58 C20_58 C21_58 115.4(10) . . ?
C25_58 C20_58 B1_58 120.5(13) . . ?
C21_58 C20_58 B1_58 124.0(13) . . ?
C15_58 C14_58 C19_58 115.5(9) . . ?
C15_58 C14_58 B1_58 122.1(12) . . ?
C19_58 C14_58 B1_58 122.3(12) . . ?
C24_58 C25_58 C20_58 123.1(11) . . ?
C24_58 C25_58 H25_58 118.4 . . ?
C20_58 C25_58 H25_58 118.4 . . ?
C16_58 C15_58 C14_58 122.7(11) . . ?
C16_58 C15_58 H15_58 118.6 . . ?
C14_58 C15_58 H15_58 118.6 . . ?
C23_58 C24_58 C25_58 119.1(12) . . ?
C23_58 C24_58 H24_58 120.4 . . ?
C25_58 C24_58 H24_58 120.4 . . ?
C17_58 C16_58 C15_58 119.9(12) . . ?
C17_58 C16_58 H16_58 120.1 . . ?
C15_58 C16_58 H16_58 120.1 . . ?
C22_58 C23_58 C24_58 120.2(13) . . ?
C22_58 C23_58 H23_58 119.9 . . ?
C24_58 C23_58 H23_58 119.9 . . ?
C18_58 C17_58 C16_58 119.4(12) . . ?
C18_58 C17_58 H17_58 120.3 . . ?
C16_58 C17_58 H17_58 120.3 . . ?
C23_58 C22_58 C21_58 120.0(12) . . ?
C23_58 C22_58 H22_58 120.0 . . ?
C21_58 C22_58 H22_58 120.0 . . ?
C17_58 C18_58 C19_58 120.1(12) . . ?
C17_58 C18_58 H18_58 120.0 . . ?
C19_58 C18_58 H18_58 120.0 . . ?
C22_58 C21_58 C20_58 122.1(11) . . ?
C22_58 C21_58 H21_58 118.9 . . ?
C20_58 C21_58 H21_58 118.9 . . ?
C18_58 C19_58 C14_58 122.4(11) . . ?
C18_58 C19_58 H19_58 118.8 . . ?
C14_58 C19_58 H19_58 118.8 . . ?
C8_59 B1_59 C20_59 109.5(13) . . ?
C8_59 B1_59 C14_59 111.4(13) . . ?
C20_59 B1_59 C14_59 107.5(13) . . ?
C8_59 B1_59 C2_59 109.0(12) . . ?
C20_59 B1_59 C2_59 111.9(13) . . ?
C14_59 B1_59 C2_59 107.5(12) . . ?
C25_59 C20_59 C21_59 114.7(10) . . ?
C25_59 C20_59 B1_59 123.0(14) . . ?
C21_59 C20_59 B1_59 122.3(14) . . ?
C7_59 C2_59 C3_59 115.2(10) . . ?
C7_59 C2_59 B1_59 122.8(13) . . ?
C3_59 C2_59 B1_59 122.0(13) . . ?
C22_59 C21_59 C20_59 123.2(12) . . ?
C22_59 C21_59 H21_59 118.4 . . ?
C20_59 C21_59 H21_59 118.4 . . ?
C4_59 C3_59 C2_59 122.8(11) . . ?
C4_59 C3_59 H3_59 118.6 . . ?
C2_59 C3_59 H3_59 118.6 . . ?
C21_59 C22_59 C23_59 120.2(13) . . ?
C21_59 C22_59 H22_59 119.9 . . ?
C23_59 C22_59 H22_59 119.9 . . ?
C5_59 C4_59 C3_59 120.0(12) . . ?
C5_59 C4_59 H4_59 120.0 . . ?
C3_59 C4_59 H4_59 120.0 . . ?
C24_59 C23_59 C22_59 118.3(13) . . ?
C24_59 C23_59 H23_59 120.8 . . ?
C22_59 C23_59 H23_59 120.8 . . ?
C4_59 C5_59 C6_59 119.2(12) . . ?
C4_59 C5_59 H5_59 120.4 . . ?
C6_59 C5_59 H5_59 120.4 . . ?
C23_59 C24_59 C25_59 120.5(13) . . ?
C23_59 C24_59 H24_59 119.8 . . ?
C25_59 C24_59 H24_59 119.8 . . ?
C5_59 C6_59 C7_59 119.8(12) . . ?
C5_59 C6_59 H6_59 120.1 . . ?
C7_59 C6_59 H6_59 120.1 . . ?
C24_59 C25_59 C20_59 123.0(12) . . ?
C24_59 C25_59 H25_59 118.5 . . ?
C20_59 C25_59 H25_59 118.5 . . ?
C6_59 C7_59 C2_59 122.9(11) . . ?
C6_59 C7_59 H7_59 118.5 . . ?
C2_59 C7_59 H7_59 118.5 . . ?
C9_59 C8_59 C13_59 115.2(10) . . ?
C9_59 C8_59 B1_59 122.2(13) . . ?
C13_59 C8_59 B1_59 122.5(13) . . ?
C10_59 C9_59 C8_59 123.0(11) . . ?
C10_59 C9_59 H9_59 118.5 . . ?
C8_59 C9_59 H9_59 118.5 . . ?
C11_59 C10_59 C9_59 120.0(12) . . ?
C11_59 C10_59 H10_59 120.0 . . ?
C9_59 C10_59 H10_59 120.0 . . ?
C12_59 C11_59 C10_59 118.8(12) . . ?
C12_59 C11_59 H11_59 120.6 . . ?
C10_59 C11_59 H11_59 120.6 . . ?
C11_59 C12_59 C13_59 120.5(12) . . ?
C11_59 C12_59 H12_59 119.7 . . ?
C13_59 C12_59 H12_59 119.7 . . ?
C12_59 C13_59 C8_59 122.4(11) . . ?
C12_59 C13_59 H13_59 118.8 . . ?
C8_59 C13_59 H13_59 118.8 . . ?
C15_59 C14_59 C19_59 115.8(10) . . ?
C15_59 C14_59 B1_59 122.6(13) . . ?
C19_59 C14_59 B1_59 121.6(13) . . ?
C16_59 C15_59 C14_59 123.0(11) . . ?
C16_59 C15_59 H15_59 118.5 . . ?
C14_59 C15_59 H15_59 118.5 . . ?
C17_59 C16_59 C15_59 119.2(12) . . ?
C17_59 C16_59 H16_59 120.4 . . ?
C15_59 C16_59 H16_59 120.4 . . ?
C18_59 C17_59 C16_59 119.6(13) . . ?
C18_59 C17_59 H17_59 120.2 . . ?
C16_59 C17_59 H17_59 120.2 . . ?
C17_59 C18_59 C19_59 120.4(12) . . ?
C17_59 C18_59 H18_59 119.8 . . ?
C19_59 C18_59 H18_59 119.8 . . ?
C18_59 C19_59 C14_59 122.0(11) . . ?
C18_59 C19_59 H19_59 119.0 . . ?
C14_59 C19_59 H19_59 119.0 . . ?
C8_60 B1_60 C14_60 109.4(12) . . ?
C8_60 B1_60 C20_60 100.8(12) . . ?
C14_60 B1_60 C20_60 113.0(13) . . ?
C8_60 B1_60 C2_60 115.8(13) . . ?
C14_60 B1_60 C2_60 103.0(12) . . ?
C20_60 B1_60 C2_60 115.1(13) . . ?
C9_60 C8_60 C13_60 115.5(10) . . ?
C9_60 C8_60 B1_60 122.9(13) . . ?
C13_60 C8_60 B1_60 121.6(13) . . ?
C7_60 C2_60 C3_60 115.9(10) . . ?
C7_60 C2_60 B1_60 124.9(13) . . ?
C3_60 C2_60 B1_60 119.2(13) . . ?
C12_60 C13_60 C8_60 122.3(11) . . ?
C12_60 C13_60 H13_60 118.8 . . ?
C8_60 C13_60 H13_60 118.8 . . ?
C4_60 C3_60 C2_60 122.6(11) . . ?
C4_60 C3_60 H3_60 118.7 . . ?
C2_60 C3_60 H3_60 118.7 . . ?
C11_60 C12_60 C13_60 120.0(12) . . ?
C11_60 C12_60 H12_60 120.0 . . ?
C13_60 C12_60 H12_60 120.0 . . ?
C5_60 C4_60 C3_60 119.7(12) . . ?
C5_60 C4_60 H4_60 120.2 . . ?
C3_60 C4_60 H4_60 120.2 . . ?
C10_60 C11_60 C12_60 119.8(12) . . ?
C10_60 C11_60 H11_60 120.1 . . ?
C12_60 C11_60 H11_60 120.1 . . ?
C6_60 C5_60 C4_60 119.5(12) . . ?
C6_60 C5_60 H5_60 120.2 . . ?
C4_60 C5_60 H5_60 120.2 . . ?
C11_60 C10_60 C9_60 119.4(12) . . ?
C11_60 C10_60 H10_60 120.3 . . ?
C9_60 C10_60 H10_60 120.3 . . ?
C5_60 C6_60 C7_60 120.3(12) . . ?
C5_60 C6_60 H6_60 119.9 . . ?
C7_60 C6_60 H6_60 119.9 . . ?
C10_60 C9_60 C8_60 123.0(11) . . ?
C10_60 C9_60 H9_60 118.5 . . ?
C8_60 C9_60 H9_60 118.5 . . ?
C6_60 C7_60 C2_60 122.0(11) . . ?
C6_60 C7_60 H7_60 119.0 . . ?
C2_60 C7_60 H7_60 119.0 . . ?
C25_60 C20_60 C21_60 115.6(10) . . ?
C25_60 C20_60 B1_60 121.9(14) . . ?
C21_60 C20_60 B1_60 122.5(14) . . ?
C19_60 C14_60 C15_60 115.5(10) . . ?
C19_60 C14_60 B1_60 123.8(13) . . ?
C15_60 C14_60 B1_60 120.7(13) . . ?
C24_60 C25_60 C20_60 123.3(12) . . ?
C24_60 C25_60 H25_60 118.4 . . ?
C20_60 C25_60 H25_60 118.4 . . ?
C16_60 C15_60 C14_60 123.2(11) . . ?
C16_60 C15_60 H15_60 118.4 . . ?
C14_60 C15_60 H15_60 118.4 . . ?
C23_60 C24_60 C25_60 119.5(12) . . ?
C23_60 C24_60 H24_60 120.3 . . ?
C25_60 C24_60 H24_60 120.3 . . ?
C17_60 C16_60 C15_60 119.6(12) . . ?
C17_60 C16_60 H16_60 120.2 . . ?
C15_60 C16_60 H16_60 120.2 . . ?
C24_60 C23_60 C22_60 119.3(13) . . ?
C24_60 C23_60 H23_60 120.3 . . ?
C22_60 C23_60 H23_60 120.3 . . ?
C16_60 C17_60 C18_60 119.3(12) . . ?
C16_60 C17_60 H17_60 120.4 . . ?
C18_60 C17_60 H17_60 120.4 . . ?
C23_60 C22_60 C21_60 120.5(13) . . ?
C23_60 C22_60 H22_60 119.8 . . ?
C21_60 C22_60 H22_60 119.8 . . ?
C17_60 C18_60 C19_60 120.1(12) . . ?
C17_60 C18_60 H18_60 120.0 . . ?
C19_60 C18_60 H18_60 120.0 . . ?
C22_60 C21_60 C20_60 121.8(11) . . ?
C22_60 C21_60 H21_60 119.1 . . ?
C20_60 C21_60 H21_60 119.1 . . ?
C18_60 C19_60 C14_60 122.3(11) . . ?
C18_60 C19_60 H19_60 118.8 . . ?
C14_60 C19_60 H19_60 118.8 . . ?
C14_63 B1_63 C8_63 109.7(12) . . ?
C14_63 B1_63 C20_63 113.9(13) . . ?
C8_63 B1_63 C20_63 101.8(12) . . ?
C14_63 B1_63 C2_63 106.0(12) . . ?
C8_63 B1_63 C2_63 110.9(13) . . ?
C20_63 B1_63 C2_63 114.6(13) . . ?
C25_63 C20_63 C21_63 115.3(10) . . ?
C25_63 C20_63 B1_63 121.9(13) . . ?
C21_63 C20_63 B1_63 122.8(14) . . ?
C7_63 C2_63 C3_63 116.4(10) . . ?
C7_63 C2_63 B1_63 123.4(13) . . ?
C3_63 C2_63 B1_63 120.1(13) . . ?
C22_63 C21_63 C20_63 122.4(11) . . ?
C22_63 C21_63 H21_63 118.8 . . ?
C20_63 C21_63 H21_63 118.8 . . ?
C4_63 C3_63 C2_63 122.5(11) . . ?
C4_63 C3_63 H3_63 118.8 . . ?
C2_63 C3_63 H3_63 118.8 . . ?
C23_63 C22_63 C21_63 120.4(12) . . ?
C23_63 C22_63 H22_63 119.8 . . ?
C21_63 C22_63 H22_63 119.8 . . ?
C5_63 C4_63 C3_63 119.2(12) . . ?
C5_63 C4_63 H4_63 120.4 . . ?
C3_63 C4_63 H4_63 120.4 . . ?
C22_63 C23_63 C24_63 119.1(13) . . ?
C22_63 C23_63 H23_63 120.4 . . ?
C24_63 C23_63 H23_63 120.4 . . ?
C6_63 C5_63 C4_63 119.9(13) . . ?
C6_63 C5_63 H5_63 120.1 . . ?
C4_63 C5_63 H5_63 120.1 . . ?
C23_63 C24_63 C25_63 119.8(12) . . ?
C23_63 C24_63 H24_63 120.1 . . ?
C25_63 C24_63 H24_63 120.1 . . ?
C5_63 C6_63 C7_63 120.2(12) . . ?
C5_63 C6_63 H6_63 119.9 . . ?
C7_63 C6_63 H6_63 119.9 . . ?
C24_63 C25_63 C20_63 123.0(11) . . ?
C24_63 C25_63 H25_63 118.5 . . ?
C20_63 C25_63 H25_63 118.5 . . ?
C6_63 C7_63 C2_63 121.9(11) . . ?
C6_63 C7_63 H7_63 119.1 . . ?
C2_63 C7_63 H7_63 119.1 . . ?
C19_63 C14_63 C15_63 115.3(9) . . ?
C19_63 C14_63 B1_63 124.5(13) . . ?
C15_63 C14_63 B1_63 120.2(13) . . ?
C16_63 C15_63 C14_63 122.6(11) . . ?
C16_63 C15_63 H15_63 118.7 . . ?
C14_63 C15_63 H15_63 118.7 . . ?
C15_63 C16_63 C17_63 120.1(12) . . ?
C15_63 C16_63 H16_63 119.9 . . ?
C17_63 C16_63 H16_63 119.9 . . ?
C18_63 C17_63 C16_63 119.1(12) . . ?
C18_63 C17_63 H17_63 120.4 . . ?
C16_63 C17_63 H17_63 120.4 . . ?
C17_63 C18_63 C19_63 120.0(12) . . ?
C17_63 C18_63 H18_63 120.0 . . ?
C19_63 C18_63 H18_63 120.0 . . ?
C18_63 C19_63 C14_63 122.9(11) . . ?
C18_63 C19_63 H19_63 118.6 . . ?
C14_63 C19_63 H19_63 118.6 . . ?
C9_63 C8_63 C13_63 115.4(10) . . ?
C9_63 C8_63 B1_63 122.8(13) . . ?
C13_63 C8_63 B1_63 121.7(13) . . ?
C12_63 C13_63 C8_63 122.6(11) . . ?
C12_63 C13_63 H13_63 118.7 . . ?
C8_63 C13_63 H13_63 118.7 . . ?
C11_63 C12_63 C13_63 120.0(12) . . ?
C11_63 C12_63 H12_63 120.0 . . ?
C13_63 C12_63 H12_63 120.0 . . ?
C12_63 C11_63 C10_63 119.2(12) . . ?
C12_63 C11_63 H11_63 120.4 . . ?
C10_63 C11_63 H11_63 120.4 . . ?
C9_63 C10_63 C11_63 119.8(12) . . ?
C9_63 C10_63 H10_63 120.1 . . ?
C11_63 C10_63 H10_63 120.1 . . ?
C10_63 C9_63 C8_63 122.9(11) . . ?
C10_63 C9_63 H9_63 118.6 . . ?
C8_63 C9_63 H9_63 118.6 . . ?
C8_66 B1_66 C20_66 113.9(13) . . ?
C8_66 B1_66 C2_66 108.3(12) . . ?
C20_66 B1_66 C2_66 110.7(13) . . ?
C8_66 B1_66 C14_66 107.2(12) . . ?
C20_66 B1_66 C14_66 109.0(12) . . ?
C2_66 B1_66 C14_66 107.5(12) . . ?
C19_66 C14_66 C15_66 115.1(9) . . ?
C19_66 C14_66 B1_66 122.9(13) . . ?
C15_66 C14_66 B1_66 122.0(13) . . ?
C7_66 C2_66 C3_66 114.9(10) . . ?
C7_66 C2_66 B1_66 122.5(13) . . ?
C3_66 C2_66 B1_66 122.6(13) . . ?
C16_66 C15_66 C14_66 122.6(11) . . ?
C16_66 C15_66 H15_66 118.7 . . ?
C14_66 C15_66 H15_66 118.7 . . ?
C4_66 C3_66 C2_66 123.3(11) . . ?
C4_66 C3_66 H3_66 118.4 . . ?
C2_66 C3_66 H3_66 118.4 . . ?
C17_66 C16_66 C15_66 120.3(12) . . ?
C17_66 C16_66 H16_66 119.9 . . ?
C15_66 C16_66 H16_66 119.9 . . ?
C5_66 C4_66 C3_66 119.9(12) . . ?
C5_66 C4_66 H4_66 120.0 . . ?
C3_66 C4_66 H4_66 120.0 . . ?
C16_66 C17_66 C18_66 119.3(12) . . ?
C16_66 C17_66 H17_66 120.4 . . ?
C18_66 C17_66 H17_66 120.4 . . ?
C6_66 C5_66 C4_66 118.6(12) . . ?
C6_66 C5_66 H5_66 120.7 . . ?
C4_66 C5_66 H5_66 120.7 . . ?
C17_66 C18_66 C19_66 119.9(12) . . ?
C17_66 C18_66 H18_66 120.1 . . ?
C19_66 C18_66 H18_66 120.1 . . ?
C5_66 C6_66 C7_66 120.8(12) . . ?
C5_66 C6_66 H6_66 119.6 . . ?
C7_66 C6_66 H6_66 119.6 . . ?
C18_66 C19_66 C14_66 122.9(11) . . ?
C18_66 C19_66 H19_66 118.6 . . ?
C14_66 C19_66 H19_66 118.6 . . ?
C6_66 C7_66 C2_66 122.5(11) . . ?
C6_66 C7_66 H7_66 118.7 . . ?
C2_66 C7_66 H7_66 118.7 . . ?
C9_66 C8_66 C13_66 115.2(9) . . ?
C9_66 C8_66 B1_66 123.1(13) . . ?
C13_66 C8_66 B1_66 121.7(13) . . ?
C12_66 C13_66 C8_66 122.6(11) . . ?
C12_66 C13_66 H13_66 118.7 . . ?
C8_66 C13_66 H13_66 118.7 . . ?
C10_66 C9_66 C8_66 123.0(11) . . ?
C10_66 C9_66 H9_66 118.5 . . ?
C8_66 C9_66 H9_66 118.5 . . ?
C11_66 C12_66 C13_66 120.7(12) . . ?
C11_66 C12_66 H12_66 119.7 . . ?
C13_66 C12_66 H12_66 119.7 . . ?
C9_66 C10_66 C11_66 120.1(12) . . ?
C9_66 C10_66 H10_66 119.9 . . ?
C11_66 C10_66 H10_66 119.9 . . ?
C12_66 C11_66 C10_66 118.4(12) . . ?
C12_66 C11_66 H11_66 120.8 . . ?
C10_66 C11_66 H11_66 120.8 . . ?
C25_66 C20_66 C21_66 114.3(10) . . ?
C25_66 C20_66 B1_66 124.0(14) . . ?
C21_66 C20_66 B1_66 121.7(14) . . ?
C24_66 C25_66 C20_66 123.5(12) . . ?
C24_66 C25_66 H25_66 118.2 . . ?
C20_66 C25_66 H25_66 118.2 . . ?
C22_66 C21_66 C20_66 123.1(11) . . ?
C22_66 C21_66 H21_66 118.5 . . ?
C20_66 C21_66 H21_66 118.5 . . ?
C23_66 C24_66 C25_66 120.1(13) . . ?
C23_66 C24_66 H24_66 119.9 . . ?
C25_66 C24_66 H24_66 119.9 . . ?
C21_66 C22_66 C23_66 120.4(12) . . ?
C21_66 C22_66 H22_66 119.8 . . ?
C23_66 C22_66 H22_66 119.8 . . ?
C24_66 C23_66 C22_66 118.5(13) . . ?
C24_66 C23_66 H23_66 120.7 . . ?
C22_66 C23_66 H23_66 120.7 . . ?
C20_67 B1_67 C8_67 113.6(12) . . ?
C20_67 B1_67 C14_67 108.9(12) . . ?
C8_67 B1_67 C14_67 107.9(11) . . ?
C20_67 B1_67 C2_67 109.2(12) . . ?
C8_67 B1_67 C2_67 106.2(11) . . ?
C14_67 B1_67 C2_67 111.0(11) . . ?
C3_67 C2_67 C7_67 114.8(9) . . ?
C3_67 C2_67 B1_67 122.7(13) . . ?
C7_67 C2_67 B1_67 122.5(13) . . ?
C4_67 C3_67 C2_67 122.7(11) . . ?
C4_67 C3_67 H3_67 118.7 . . ?
C2_67 C3_67 H3_67 118.7 . . ?
C5_67 C4_67 C3_67 120.5(12) . . ?
C5_67 C4_67 H4_67 119.8 . . ?
C3_67 C4_67 H4_67 119.8 . . ?
C4_67 C5_67 C6_67 118.9(12) . . ?
C4_67 C5_67 H5_67 120.6 . . ?
C6_67 C5_67 H5_67 120.6 . . ?
C5_67 C6_67 C7_67 119.8(12) . . ?
C5_67 C6_67 H6_67 120.1 . . ?
C7_67 C6_67 H6_67 120.1 . . ?
C6_67 C7_67 C2_67 123.4(11) . . ?
C6_67 C7_67 H7_67 118.3 . . ?
C2_67 C7_67 H7_67 118.3 . . ?
C9_67 C8_67 C13_67 114.9(9) . . ?
C9_67 C8_67 B1_67 122.7(12) . . ?
C13_67 C8_67 B1_67 122.2(12) . . ?
C10_67 C9_67 C8_67 122.9(11) . . ?
C10_67 C9_67 H9_67 118.5 . . ?
C8_67 C9_67 H9_67 118.5 . . ?
C11_67 C10_67 C9_67 120.1(12) . . ?
C11_67 C10_67 H10_67 119.9 . . ?
C9_67 C10_67 H10_67 119.9 . . ?
C10_67 C11_67 C12_67 118.8(12) . . ?
C10_67 C11_67 H11_67 120.6 . . ?
C12_67 C11_67 H11_67 120.6 . . ?
C11_67 C12_67 C13_67 120.5(12) . . ?
C11_67 C12_67 H12_67 119.7 . . ?
C13_67 C12_67 H12_67 119.7 . . ?
C12_67 C13_67 C8_67 122.7(11) . . ?
C12_67 C13_67 H13_67 118.7 . . ?
C8_67 C13_67 H13_67 118.7 . . ?
C25_67 C20_67 C21_67 114.4(10) . . ?
C25_67 C20_67 B1_67 122.6(13) . . ?
C21_67 C20_67 B1_67 122.9(13) . . ?
C15_67 C14_67 C19_67 115.1(9) . . ?
C15_67 C14_67 B1_67 123.0(12) . . ?
C19_67 C14_67 B1_67 121.9(12) . . ?
C22_67 C21_67 C20_67 122.5(11) . . ?
C22_67 C21_67 H21_67 118.7 . . ?
C20_67 C21_67 H21_67 118.7 . . ?
C16_67 C15_67 C14_67 122.7(11) . . ?
C16_67 C15_67 H15_67 118.6 . . ?
C14_67 C15_67 H15_67 118.6 . . ?
C23_67 C22_67 C21_67 120.8(12) . . ?
C23_67 C22_67 H22_67 119.6 . . ?
C21_67 C22_67 H22_67 119.6 . . ?
C17_67 C16_67 C15_67 120.3(12) . . ?
C17_67 C16_67 H16_67 119.8 . . ?
C15_67 C16_67 H16_67 119.8 . . ?
C24_67 C23_67 C22_67 118.8(13) . . ?
C24_67 C23_67 H23_67 120.6 . . ?
C22_67 C23_67 H23_67 120.6 . . ?
C16_67 C17_67 C18_67 119.0(12) . . ?
C16_67 C17_67 H17_67 120.5 . . ?
C18_67 C17_67 H17_67 120.5 . . ?
C23_67 C24_67 C25_67 119.7(12) . . ?
C23_67 C24_67 H24_67 120.2 . . ?
C25_67 C24_67 H24_67 120.2 . . ?
C17_67 C18_67 C19_67 119.8(12) . . ?
C17_67 C18_67 H18_67 120.1 . . ?
C19_67 C18_67 H18_67 120.1 . . ?
C24_67 C25_67 C20_67 123.8(11) . . ?
C24_67 C25_67 H25_67 118.1 . . ?
C20_67 C25_67 H25_67 118.1 . . ?
C18_67 C19_67 C14_67 123.0(11) . . ?
C18_67 C19_67 H19_67 118.5 . . ?
C14_67 C19_67 H19_67 118.5 . . ?
C14_68 B1_68 C2_68 102.5(11) . . ?
C14_68 B1_68 C8_68 113.6(11) . . ?
C2_68 B1_68 C8_68 113.9(12) . . ?
C14_68 B1_68 C20_68 112.7(12) . . ?
C2_68 B1_68 C20_68 115.8(12) . . ?
C8_68 B1_68 C20_68 98.9(11) . . ?
C7_68 C2_68 C3_68 115.5(9) . . ?
C7_68 C2_68 B1_68 123.0(12) . . ?
C3_68 C2_68 B1_68 121.4(12) . . ?
C6_68 C7_68 C2_68 122.2(11) . . ?
C6_68 C7_68 H7_68 118.9 . . ?
C2_68 C7_68 H7_68 118.9 . . ?
C4_68 C3_68 C2_68 123.1(11) . . ?
C4_68 C3_68 H3_68 118.4 . . ?
C2_68 C3_68 H3_68 118.4 . . ?
C5_68 C6_68 C7_68 120.3(12) . . ?
C5_68 C6_68 H6_68 119.8 . . ?
C7_68 C6_68 H6_68 119.8 . . ?
C5_68 C4_68 C3_68 119.5(12) . . ?
C5_68 C4_68 H4_68 120.3 . . ?
C3_68 C4_68 H4_68 120.3 . . ?
C6_68 C5_68 C4_68 119.3(12) . . ?
C6_68 C5_68 H5_68 120.4 . . ?
C4_68 C5_68 H5_68 120.4 . . ?
C13_68 C8_68 C9_68 115.1(9) . . ?
C13_68 C8_68 B1_68 122.5(12) . . ?
C9_68 C8_68 B1_68 121.9(12) . . ?
C10_68 C9_68 C8_68 123.0(11) . . ?
C10_68 C9_68 H9_68 118.5 . . ?
C8_68 C9_68 H9_68 118.5 . . ?
C11_68 C10_68 C9_68 119.6(12) . . ?
C11_68 C10_68 H10_68 120.2 . . ?
C9_68 C10_68 H10_68 120.2 . . ?
C12_68 C11_68 C10_68 119.5(12) . . ?
C12_68 C11_68 H11_68 120.3 . . ?
C10_68 C11_68 H11_68 120.3 . . ?
C11_68 C12_68 C13_68 120.0(12) . . ?
C11_68 C12_68 H12_68 120.0 . . ?
C13_68 C12_68 H12_68 120.0 . . ?
C12_68 C13_68 C8_68 122.8(11) . . ?
C12_68 C13_68 H13_68 118.6 . . ?
C8_68 C13_68 H13_68 118.6 . . ?
C25_68 C20_68 C21_68 115.1(10) . . ?
C25_68 C20_68 B1_68 123.4(13) . . ?
C21_68 C20_68 B1_68 121.3(13) . . ?
C19_68 C14_68 C15_68 115.0(9) . . ?
C19_68 C14_68 B1_68 123.6(13) . . ?
C15_68 C14_68 B1_68 121.3(12) . . ?
C22_68 C21_68 C20_68 122.5(11) . . ?
C22_68 C21_68 H21_68 118.7 . . ?
C20_68 C21_68 H21_68 118.7 . . ?
C16_68 C15_68 C14_68 122.8(11) . . ?
C16_68 C15_68 H15_68 118.6 . . ?
C14_68 C15_68 H15_68 118.6 . . ?
C23_68 C22_68 C21_68 120.1(12) . . ?
C23_68 C22_68 H22_68 120.0 . . ?
C21_68 C22_68 H22_68 120.0 . . ?
C17_68 C16_68 C15_68 120.1(12) . . ?
C17_68 C16_68 H16_68 120.0 . . ?
C15_68 C16_68 H16_68 120.0 . . ?
C22_68 C23_68 C24_68 119.4(12) . . ?
C22_68 C23_68 H23_68 120.3 . . ?
C24_68 C23_68 H23_68 120.3 . . ?
C16_68 C17_68 C18_68 119.2(12) . . ?
C16_68 C17_68 H17_68 120.4 . . ?
C18_68 C17_68 H17_68 120.4 . . ?
C23_68 C24_68 C25_68 119.5(12) . . ?
C23_68 C24_68 H24_68 120.3 . . ?
C25_68 C24_68 H24_68 120.3 . . ?
C17_68 C18_68 C19_68 119.8(12) . . ?
C17_68 C18_68 H18_68 120.1 . . ?
C19_68 C18_68 H18_68 120.1 . . ?
C24_68 C25_68 C20_68 123.4(11) . . ?
C24_68 C25_68 H25_68 118.3 . . ?
C20_68 C25_68 H25_68 118.3 . . ?
C18_68 C19_68 C14_68 123.1(11) . . ?
C18_68 C19_68 H19_68 118.5 . . ?
C14_68 C19_68 H19_68 118.5 . . ?
F2_82 B1_82 F4_82 111(3) . . ?
F2_82 B1_82 F5_82 106(3) . . ?
F4_82 B1_82 F5_82 105(3) . . ?
F2_82 B1_82 F3_82 119(3) . . ?
F4_82 B1_82 F3_82 110(3) . . ?
F5_82 B1_82 F3_82 106(3) . . ?
N1_123 C2_123 C3_123 175(9) . . ?
C2_123 C3_123 H3A_123 109.5 . . ?
C2_123 C3_123 H3B_123 109.5 . . ?
H3A_123 C3_123 H3B_123 109.5 . . ?
C2_123 C3_123 H3C_123 109.5 . . ?
H3A_123 C3_123 H3C_123 109.5 . . ?
H3B_123 C3_123 H3C_123 109.5 . . ?
N1_124 C2_124 C3_124 169(8) . . ?
C2_124 C3_124 H3A_124 109.5 . . ?
C2_124 C3_124 H3B_124 109.5 . . ?
H3A_124 C3_124 H3B_124 109.5 . . ?
C2_124 C3_124 H3C_124 109.5 . . ?
H3A_124 C3_124 H3C_124 109.5 . . ?
H3B_124 C3_124 H3C_124 109.5 . . ?
N1_126 C2_126 C3_126 171(6) . . ?
C2_126 C3_126 H3A_126 109.5 . . ?
C2_126 C3_126 H3B_126 109.5 . . ?
H3A_126 C3_126 H3B_126 109.5 . . ?
C2_126 C3_126 H3C_126 109.5 . . ?
H3A_126 C3_126 H3C_126 109.5 . . ?
H3B_126 C3_126 H3C_126 109.5 . . ?
N1_127b C2_127b C3_127b 176(10) . . ?
C2_127b C3_127b H3A_127b 109.5 . . ?
C2_127b C3_127b H3B_127b 109.5 . . ?
H3A_127b C3_127b H3B_127b 109.5 . . ?
C2_127b C3_127b H3C_127b 109.5 . . ?
H3A_127b C3_127b H3C_127b 109.5 . . ?
H3B_127b C3_127b H3C_127b 109.5 . . ?
N1_130 C2_130 C3_130 172(5) . . ?
C2_130 C3_130 H3A_130 109.5 . . ?
C2_130 C3_130 H3B_130 109.5 . . ?
H3A_130 C3_130 H3B_130 109.5 . . ?
C2_130 C3_130 H3C_130 109.5 . . ?
H3A_130 C3_130 H3C_130 109.5 . . ?
H3B_130 C3_130 H3C_130 109.5 . . ?
N1_140 C2_140 C3_140 159(10) . . ?
N1_140 C2_140 H2_140 100.5 . . ?
C3_140 C2_140 H2_140 100.5 . . ?
C2_140 C3_140 H3A_140 109.5 . . ?
C2_140 C3_140 H3B_140 109.5 . . ?
H3A_140 C3_140 H3B_140 109.5 . . ?
C2_140 C3_140 H3C_140 109.5 . . ?
H3A_140 C3_140 H3C_140 109.5 . . ?
H3B_140 C3_140 H3C_140 109.5 . . ?

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 C1_1 C2_1 N3_1 -2.2(19) . . . . ?
B7_1 C1_1 C2_1 N3_1 176(2) . . . . ?
C1_1 C2_1 N3_1 C4_1 2(2) . . . . ?
C1_1 C2_1 N3_1 Pd2_101 180.0(18) . . . . ?
C2_1 N3_1 C4_1 C5_1 0(2) . . . . ?
Pd2_101 N3_1 C4_1 C5_1 -178.4(19) . . . . ?
N3_1 C4_1 C5_1 C6_1 -1(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 0(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.2(17) . . . . ?
B7_1 C1_1 C6_1 C5_1 -177(2) . . . . ?
C2_1 C1_1 B7_1 O15_1 83(2) . . . . ?
C6_1 C1_1 B7_1 O15_1 -98(2) . . . . ?
C2_1 C1_1 B7_1 O21_1 -153.7(19) . . . . ?
C6_1 C1_1 B7_1 O21_1 25(2) . . . . ?
C2_1 C1_1 B7_1 O8_1 -36(2) . . . . ?
C6_1 C1_1 B7_1 O8_1 142.3(19) . . . . ?
O15_1 B7_1 O8_1 N9_1 52(2) . . . . ?
O21_1 B7_1 O8_1 N9_1 -74(2) . . . . ?
C1_1 B7_1 O8_1 N9_1 167.9(18) . . . . ?
B7_1 O8_1 N9_1 C10_1 -156(2) . . . . ?
B7_1 O8_1 N9_1 Fe1_102 19(3) . . . . ?
O8_1 N9_1 C10_1 C11_1 177(2) . . . . ?
Fe1_102 N9_1 C10_1 C11_1 2(2) . . . . ?
O8_1 N9_1 C10_1 C10A_1 -1(2) . . . . ?
Fe1_102 N9_1 C10_1 C10A_1 -176(2) . . . . ?
N9_1 C10_1 C11_1 N12_1 -2(2) . . . . ?
C10A_1 C10_1 C11_1 N12_1 176(2) . . . . ?
N9_1 C10_1 C11_1 C11A_1 178(2) . . . . ?
C10A_1 C10_1 C11_1 C11A_1 -3(3) . . . . ?
C10_1 C11_1 N12_1 O13_1 177(2) . . . . ?
C11A_1 C11_1 N12_1 O13_1 -3(2) . . . . ?
C10_1 C11_1 N12_1 Fe1_102 2(2) . . . . ?
C11A_1 C11_1 N12_1 Fe1_102 -179(2) . . . . ?
C11_1 N12_1 O13_1 B14_1 -154(2) . . . . ?
Fe1_102 N12_1 O13_1 B14_1 21(3) . . . . ?
N12_1 O13_1 B14_1 O26_1 50(3) . . . . ?
N12_1 O13_1 B14_1 O20_1 -74(2) . . . . ?
N12_1 O13_1 B14_1 C27_1 167.6(18) . . . . ?
O21_1 B7_1 O15_1 N16_1 53(2) . . . . ?
O8_1 B7_1 O15_1 N16_1 -72(2) . . . . ?
C1_1 B7_1 O15_1 N16_1 174.4(18) . . . . ?
B7_1 O15_1 N16_1 C17_1 -153(2) . . . . ?
B7_1 O15_1 N16_1 Fe1_102 18(3) . . . . ?
O15_1 N16_1 C17_1 C18_1 177(2) . . . . ?
Fe1_102 N16_1 C17_1 C18_1 7(2) . . . . ?
O15_1 N16_1 C17_1 C17A_1 -2(2) . . . . ?
Fe1_102 N16_1 C17_1 C17A_1 -173(2) . . . . ?
N16_1 C17_1 C18_1 N19_1 -6(2) . . . . ?
C17A_1 C17_1 C18_1 N19_1 173(2) . . . . ?
N16_1 C17_1 C18_1 C18A_1 173(2) . . . . ?
C17A_1 C17_1 C18_1 C18A_1 -8(3) . . . . ?
C17_1 C18_1 N19_1 O20_1 177(2) . . . . ?
C18A_1 C18_1 N19_1 O20_1 -2(2) . . . . ?
C17_1 C18_1 N19_1 Fe1_102 3(2) . . . . ?
C18A_1 C18_1 N19_1 Fe1_102 -176(2) . . . . ?
C18_1 N19_1 O20_1 B14_1 -158(2) . . . . ?
Fe1_102 N19_1 O20_1 B14_1 15(3) . . . . ?
O26_1 B14_1 O20_1 N19_1 -71(3) . . . . ?
O13_1 B14_1 O20_1 N19_1 54(3) . . . . ?
C27_1 B14_1 O20_1 N19_1 169.5(19) . . . . ?
O15_1 B7_1 O21_1 N22_1 -73(2) . . . . ?
O8_1 B7_1 O21_1 N22_1 53(2) . . . . ?
C1_1 B7_1 O21_1 N22_1 166.8(18) . . . . ?
B7_1 O21_1 N22_1 C23_1 -161(2) . . . . ?
B7_1 O21_1 N22_1 Fe1_102 19(3) . . . . ?
O21_1 N22_1 C23_1 C24_1 177(2) . . . . ?
Fe1_102 N22_1 C23_1 C24_1 -2(2) . . . . ?
O21_1 N22_1 C23_1 C23A_1 -3(2) . . . . ?
Fe1_102 N22_1 C23_1 C23A_1 178(2) . . . . ?
N22_1 C23_1 C24_1 N25_1 -2(2) . . . . ?
C23A_1 C23_1 C24_1 N25_1 178(2) . . . . ?
N22_1 C23_1 C24_1 C24A_1 176(2) . . . . ?
C23A_1 C23_1 C24_1 C24A_1 -4(3) . . . . ?
C23_1 C24_1 N25_1 O26_1 175(2) . . . . ?
C24A_1 C24_1 N25_1 O26_1 -3(2) . . . . ?
C23_1 C24_1 N25_1 Fe1_102 6(2) . . . . ?
C24A_1 C24_1 N25_1 Fe1_102 -172(2) . . . . ?
C24_1 N25_1 O26_1 B14_1 -153(2) . . . . ?
Fe1_102 N25_1 O26_1 B14_1 16(3) . . . . ?
O20_1 B14_1 O26_1 N25_1 52(3) . . . . ?
O13_1 B14_1 O26_1 N25_1 -70(3) . . . . ?
C27_1 B14_1 O26_1 N25_1 173.0(19) . . . . ?
O26_1 B14_1 C27_1 C28_1 -139(2) . . . . ?
O20_1 B14_1 C27_1 C28_1 -17(2) . . . . ?
O13_1 B14_1 C27_1 C28_1 99(2) . . . . ?
O26_1 B14_1 C27_1 C32_1 39(2) . . . . ?
O20_1 B14_1 C27_1 C32_1 161(2) . . . . ?
O13_1 B14_1 C27_1 C32_1 -82(2) . . . . ?
C32_1 C27_1 C28_1 N29_1 0.2(19) . . . . ?
B14_1 C27_1 C28_1 N29_1 179(2) . . . . ?
C27_1 C28_1 N29_1 C30_1 0(2) . . . . ?
C27_1 C28_1 N29_1 Pd1_101 172.4(18) . . . . ?
C28_1 N29_1 C30_1 C31_1 0(2) . . . . ?
Pd1_101 N29_1 C30_1 C31_1 -172.4(19) . . . . ?
N29_1 C30_1 C31_1 C32_1 1(2) . . . . ?
C30_1 C31_1 C32_1 C27_1 -1(2) . . . . ?
C28_1 C27_1 C32_1 C31_1 0.2(18) . . . . ?
B14_1 C27_1 C32_1 C31_1 -179(2) . . . . ?
C6_2 C1_2 C2_2 N3_2 -1.7(19) . . . . ?
B7_2 C1_2 C2_2 N3_2 175(2) . . . . ?
C1_2 C2_2 N3_2 C4_2 1(2) . . . . ?
C1_2 C2_2 N3_2 Pd2_101 -176.8(18) . . . . ?
C2_2 N3_2 C4_2 C5_2 0(2) . . . . ?
Pd2_101 N3_2 C4_2 C5_2 178.0(19) . . . . ?
N3_2 C4_2 C5_2 C6_2 0(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 0(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.3(18) . . . . ?
B7_2 C1_2 C6_2 C5_2 -176(2) . . . . ?
C2_2 C1_2 B7_2 O21_2 95(2) . . . . ?
C6_2 C1_2 B7_2 O21_2 -89(2) . . . . ?
C2_2 C1_2 B7_2 O15_2 -29(2) . . . . ?
C6_2 C1_2 B7_2 O15_2 148.0(19) . . . . ?
C2_2 C1_2 B7_2 O8_2 -143.5(19) . . . . ?
C6_2 C1_2 B7_2 O8_2 33(2) . . . . ?
O21_2 B7_2 O8_2 N9_2 -70(2) . . . . ?
O15_2 B7_2 O8_2 N9_2 55(2) . . . . ?
C1_2 B7_2 O8_2 N9_2 168.2(17) . . . . ?
B7_2 O8_2 N9_2 C10_2 -157(2) . . . . ?
B7_2 O8_2 N9_2 Fe2_102 14(3) . . . . ?
O8_2 N9_2 C10_2 C11_2 176(2) . . . . ?
Fe2_102 N9_2 C10_2 C11_2 4(2) . . . . ?
O8_2 N9_2 C10_2 C10A_2 -2(2) . . . . ?
Fe2_102 N9_2 C10_2 C10A_2 -173.5(19) . . . . ?
N9_2 C10_2 C11_2 N12_2 -2(2) . . . . ?
C10A_2 C10_2 C11_2 N12_2 175.8(19) . . . . ?
N9_2 C10_2 C11_2 C11A_2 176(2) . . . . ?
C10A_2 C10_2 C11_2 C11A_2 -6(2) . . . . ?
C10_2 C11_2 N12_2 O13_2 176(2) . . . . ?
C11A_2 C11_2 N12_2 O13_2 -2(2) . . . . ?
C10_2 C11_2 N12_2 Fe2_102 -1.0(19) . . . . ?
C11A_2 C11_2 N12_2 Fe2_102 -180(2) . . . . ?
C11_2 N12_2 O13_2 B14_2 -163(2) . . . . ?
Fe2_102 N12_2 O13_2 B14_2 14(3) . . . . ?
N12_2 O13_2 B14_2 O20_2 -69(2) . . . . ?
N12_2 O13_2 B14_2 O26_2 53(2) . . . . ?
N12_2 O13_2 B14_2 C27_2 170.2(18) . . . . ?
O21_2 B7_2 O15_2 N16_2 51(2) . . . . ?
O8_2 B7_2 O15_2 N16_2 -74(2) . . . . ?
C1_2 B7_2 O15_2 N16_2 173.0(17) . . . . ?
B7_2 O15_2 N16_2 C17_2 -156(2) . . . . ?
B7_2 O15_2 N16_2 Fe2_102 19(3) . . . . ?
O15_2 N16_2 C17_2 C18_2 179(2) . . . . ?
Fe2_102 N16_2 C17_2 C18_2 5(2) . . . . ?
O15_2 N16_2 C17_2 C17A_2 0(2) . . . . ?
Fe2_102 N16_2 C17_2 C17A_2 -174.7(19) . . . . ?
N16_2 C17_2 C18_2 N19_2 -8(2) . . . . ?
C17A_2 C17_2 C18_2 N19_2 171(2) . . . . ?
N16_2 C17_2 C18_2 C18A_2 170(2) . . . . ?
C17A_2 C17_2 C18_2 C18A_2 -11(2) . . . . ?
C17_2 C18_2 N19_2 O20_2 176(2) . . . . ?
C18A_2 C18_2 N19_2 O20_2 -3(2) . . . . ?
C17_2 C18_2 N19_2 Fe2_102 9(2) . . . . ?
C18A_2 C18_2 N19_2 Fe2_102 -170(2) . . . . ?
C18_2 N19_2 O20_2 B14_2 -154(2) . . . . ?
Fe2_102 N19_2 O20_2 B14_2 13(3) . . . . ?
O13_2 B14_2 O20_2 N19_2 54(2) . . . . ?
O26_2 B14_2 O20_2 N19_2 -68(2) . . . . ?
C27_2 B14_2 O20_2 N19_2 173.7(17) . . . . ?
O15_2 B7_2 O21_2 N22_2 -69(2) . . . . ?
O8_2 B7_2 O21_2 N22_2 53(2) . . . . ?
C1_2 B7_2 O21_2 N22_2 171.5(18) . . . . ?
B7_2 O21_2 N22_2 C23_2 -155(2) . . . . ?
B7_2 O21_2 N22_2 Fe2_102 15(3) . . . . ?
O21_2 N22_2 C23_2 C24_2 177(2) . . . . ?
Fe2_102 N22_2 C23_2 C24_2 6(2) . . . . ?
O21_2 N22_2 C23_2 C23A_2 -2(2) . . . . ?
Fe2_102 N22_2 C23_2 C23A_2 -173(2) . . . . ?
N22_2 C23_2 C24_2 N25_2 -6(2) . . . . ?
C23A_2 C23_2 C24_2 N25_2 173(2) . . . . ?
N22_2 C23_2 C24_2 C24A_2 173(2) . . . . ?
C23A_2 C23_2 C24_2 C24A_2 -8(2) . . . . ?
C23_2 C24_2 N25_2 O26_2 177(2) . . . . ?
C24A_2 C24_2 N25_2 O26_2 -2(2) . . . . ?
C23_2 C24_2 N25_2 Fe2_102 3.7(19) . . . . ?
C24A_2 C24_2 N25_2 Fe2_102 -175.4(19) . . . . ?
C24_2 N25_2 O26_2 B14_2 -158.7(19) . . . . ?
Fe2_102 N25_2 O26_2 B14_2 14(3) . . . . ?
O20_2 B14_2 O26_2 N25_2 53(2) . . . . ?
O13_2 B14_2 O26_2 N25_2 -70(2) . . . . ?
C27_2 B14_2 O26_2 N25_2 172.5(18) . . . . ?
O20_2 B14_2 C27_2 C28_2 82(2) . . . . ?
O13_2 B14_2 C27_2 C28_2 -155.8(18) . . . . ?
O26_2 B14_2 C27_2 C28_2 -38(2) . . . . ?
O20_2 B14_2 C27_2 C32_2 -98(2) . . . . ?
O13_2 B14_2 C27_2 C32_2 24(2) . . . . ?
O26_2 B14_2 C27_2 C32_2 141.8(19) . . . . ?
C32_2 C27_2 C28_2 N29_2 -0.2(19) . . . . ?
B14_2 C27_2 C28_2 N29_2 180(2) . . . . ?
C27_2 C28_2 N29_2 C30_2 1(2) . . . . ?
C27_2 C28_2 N29_2 Pd3_101 -179.0(17) . . . . ?
C28_2 N29_2 C30_2 C31_2 -1(2) . . . . ?
Pd3_101 N29_2 C30_2 C31_2 179.1(18) . . . . ?
N29_2 C30_2 C31_2 C32_2 0(2) . . . . ?
C30_2 C31_2 C32_2 C27_2 0(2) . . . . ?
C28_2 C27_2 C32_2 C31_2 -0.4(17) . . . . ?
B14_2 C27_2 C32_2 C31_2 180(2) . . . . ?
C6_3 C1_3 C2_3 N3_3 -1.6(19) . . . . ?
B7_3 C1_3 C2_3 N3_3 177(2) . . . . ?
C1_3 C2_3 N3_3 C4_3 0(2) . . . . ?
C1_3 C2_3 N3_3 Pd3_101 177.1(17) . . . . ?
C2_3 N3_3 C4_3 C5_3 1(2) . . . . ?
Pd3_101 N3_3 C4_3 C5_3 -175.7(18) . . . . ?
N3_3 C4_3 C5_3 C6_3 -1(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.9(17) . . . . ?
B7_3 C1_3 C6_3 C5_3 -177(2) . . . . ?
C2_3 C1_3 B7_3 O21_3 100(2) . . . . ?
C6_3 C1_3 B7_3 O21_3 -82(2) . . . . ?
C2_3 C1_3 B7_3 O8_3 -137.8(18) . . . . ?
C6_3 C1_3 B7_3 O8_3 40(2) . . . . ?
C2_3 C1_3 B7_3 O15_3 -22(2) . . . . ?
C6_3 C1_3 B7_3 O15_3 156.3(18) . . . . ?
O21_3 B7_3 O8_3 N9_3 -68(2) . . . . ?
O15_3 B7_3 O8_3 N9_3 56(2) . . . . ?
C1_3 B7_3 O8_3 N9_3 169.7(16) . . . . ?
B7_3 O8_3 N9_3 C10_3 -157.2(19) . . . . ?
B7_3 O8_3 N9_3 Fe3_102 11(3) . . . . ?
O8_3 N9_3 C10_3 C11_3 173.4(19) . . . . ?
Fe3_102 N9_3 C10_3 C11_3 4.4(19) . . . . ?
O8_3 N9_3 C10_3 C10A_3 -5(2) . . . . ?
Fe3_102 N9_3 C10_3 C10A_3 -173.9(18) . . . . ?
N9_3 C10_3 C11_3 N12_3 -4(2) . . . . ?
C10A_3 C10_3 C11_3 N12_3 174(2) . . . . ?
N9_3 C10_3 C11_3 C11A_3 175(2) . . . . ?
C10A_3 C10_3 C11_3 C11A_3 -7(2) . . . . ?
C10_3 C11_3 N12_3 O13_3 175(2) . . . . ?
C11A_3 C11_3 N12_3 O13_3 -4(2) . . . . ?
C10_3 C11_3 N12_3 Fe3_102 1.6(19) . . . . ?
C11A_3 C11_3 N12_3 Fe3_102 -177.4(19) . . . . ?
C11_3 N12_3 O13_3 B14_3 -156(2) . . . . ?
Fe3_102 N12_3 O13_3 B14_3 17(3) . . . . ?
N12_3 O13_3 B14_3 O26_3 54(2) . . . . ?
N12_3 O13_3 B14_3 O20_3 -73(2) . . . . ?
N12_3 O13_3 B14_3 C27_3 168.8(17) . . . . ?
O21_3 B7_3 O15_3 N16_3 54(2) . . . . ?
O8_3 B7_3 O15_3 N16_3 -70(2) . . . . ?
C1_3 B7_3 O15_3 N16_3 175.5(18) . . . . ?
B7_3 O15_3 N16_3 C17_3 -148(2) . . . . ?
B7_3 O15_3 N16_3 Fe3_102 14(3) . . . . ?
O15_3 N16_3 C17_3 C18_3 176(2) . . . . ?
Fe3_102 N16_3 C17_3 C18_3 13(2) . . . . ?
O15_3 N16_3 C17_3 C17A_3 -1(2) . . . . ?
Fe3_102 N16_3 C17_3 C17A_3 -164(2) . . . . ?
N16_3 C17_3 C18_3 N19_3 -11(2) . . . . ?
C17A_3 C17_3 C18_3 N19_3 167(2) . . . . ?
N16_3 C17_3 C18_3 C18A_3 170(2) . . . . ?
C17A_3 C17_3 C18_3 C18A_3 -13(3) . . . . ?
C17_3 C18_3 N19_3 O20_3 -180(2) . . . . ?
C18A_3 C18_3 N19_3 O20_3 0(2) . . . . ?
C17_3 C18_3 N19_3 Fe3_102 4(2) . . . . ?
C18A_3 C18_3 N19_3 Fe3_102 -177(2) . . . . ?
C18_3 N19_3 O20_3 B14_3 -161(2) . . . . ?
Fe3_102 N19_3 O20_3 B14_3 16(3) . . . . ?
O26_3 B14_3 O20_3 N19_3 -70(2) . . . . ?
O13_3 B14_3 O20_3 N19_3 54(2) . . . . ?
C27_3 B14_3 O20_3 N19_3 171.2(17) . . . . ?
O8_3 B7_3 O21_3 N22_3 49(2) . . . . ?
O15_3 B7_3 O21_3 N22_3 -73(2) . . . . ?
C1_3 B7_3 O21_3 N22_3 168.5(17) . . . . ?
B7_3 O21_3 N22_3 C23_3 -162.1(19) . . . . ?
B7_3 O21_3 N22_3 Fe3_102 21(3) . . . . ?
O21_3 N22_3 C23_3 C24_3 -180(2) . . . . ?
Fe3_102 N22_3 C23_3 C24_3 -3(2) . . . . ?
O21_3 N22_3 C23_3 C23A_3 -1(2) . . . . ?
Fe3_102 N22_3 C23_3 C23A_3 176.1(19) . . . . ?
N22_3 C23_3 C24_3 N25_3 -1(2) . . . . ?
C23A_3 C23_3 C24_3 N25_3 -180(2) . . . . ?
N22_3 C23_3 C24_3 C24A_3 179(2) . . . . ?
C23A_3 C23_3 C24_3 C24A_3 0(2) . . . . ?
C23_3 C24_3 N25_3 O26_3 -179.3(19) . . . . ?
C24A_3 C24_3 N25_3 O26_3 1(2) . . . . ?
C23_3 C24_3 N25_3 Fe3_102 4.6(19) . . . . ?
C24A_3 C24_3 N25_3 Fe3_102 -175.6(19) . . . . ?
C24_3 N25_3 O26_3 B14_3 -152(2) . . . . ?
Fe3_102 N25_3 O26_3 B14_3 24(3) . . . . ?
O13_3 B14_3 O26_3 N25_3 -77(2) . . . . ?
O20_3 B14_3 O26_3 N25_3 47(2) . . . . ?
C27_3 B14_3 O26_3 N25_3 167.0(17) . . . . ?
O26_3 B14_3 C27_3 C28_3 -38(2) . . . . ?
O13_3 B14_3 C27_3 C28_3 -155.0(18) . . . . ?
O20_3 B14_3 C27_3 C28_3 86(2) . . . . ?
O26_3 B14_3 C27_3 C32_3 139.2(19) . . . . ?
O13_3 B14_3 C27_3 C32_3 22(2) . . . . ?
O20_3 B14_3 C27_3 C32_3 -97(2) . . . . ?
C32_3 C27_3 C28_3 N29_3 -1.8(19) . . . . ?
B14_3 C27_3 C28_3 N29_3 176(2) . . . . ?
C27_3 C28_3 N29_3 C30_3 1(2) . . . . ?
C27_3 C28_3 N29_3 Pd4_101 179.2(17) . . . . ?
C28_3 N29_3 C30_3 C31_3 1(2) . . . . ?
Pd4_101 N29_3 C30_3 C31_3 -177.3(18) . . . . ?
N29_3 C30_3 C31_3 C32_3 -2(2) . . . . ?
C30_3 C31_3 C32_3 C27_3 0(2) . . . . ?
C28_3 C27_3 C32_3 C31_3 1.4(17) . . . . ?
B14_3 C27_3 C32_3 C31_3 -176.3(19) . . . . ?
C6_4 C1_4 C2_4 N3_4 -2.1(19) . . . . ?
B7_4 C1_4 C2_4 N3_4 175(2) . . . . ?
C1_4 C2_4 N3_4 C4_4 2(2) . . . . ?
C1_4 C2_4 N3_4 Pd4_101 177.7(17) . . . . ?
C2_4 N3_4 C4_4 C5_4 0(2) . . . . ?
Pd4_101 N3_4 C4_4 C5_4 -176.0(19) . . . . ?
N3_4 C4_4 C5_4 C6_4 -1(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 0(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.3(17) . . . . ?
B7_4 C1_4 C6_4 C5_4 -176.3(19) . . . . ?
C2_4 C1_4 B7_4 O8_4 -19(2) . . . . ?
C6_4 C1_4 B7_4 O8_4 158.2(18) . . . . ?
C2_4 C1_4 B7_4 O15_4 99(2) . . . . ?
C6_4 C1_4 B7_4 O15_4 -84(2) . . . . ?
C2_4 C1_4 B7_4 O21_4 -140.0(19) . . . . ?
C6_4 C1_4 B7_4 O21_4 37(2) . . . . ?
O15_4 B7_4 O8_4 N9_4 53(3) . . . . ?
O21_4 B7_4 O8_4 N9_4 -71(2) . . . . ?
C1_4 B7_4 O8_4 N9_4 170.0(19) . . . . ?
B7_4 O8_4 N9_4 C10_4 -149(2) . . . . ?
B7_4 O8_4 N9_4 Fe4_102 15(3) . . . . ?
O8_4 N9_4 C10_4 C11_4 177(2) . . . . ?
Fe4_102 N9_4 C10_4 C11_4 11(2) . . . . ?
O8_4 N9_4 C10_4 C10A_4 -2(2) . . . . ?
Fe4_102 N9_4 C10_4 C10A_4 -167(2) . . . . ?
N9_4 C10_4 C11_4 N12_4 -9(2) . . . . ?
C10A_4 C10_4 C11_4 N12_4 169(2) . . . . ?
N9_4 C10_4 C11_4 C11A_4 172(2) . . . . ?
C10A_4 C10_4 C11_4 C11A_4 -9(3) . . . . ?
C10_4 C11_4 N12_4 O13_4 179(2) . . . . ?
C11A_4 C11_4 N12_4 O13_4 -3(2) . . . . ?
C10_4 C11_4 N12_4 Fe4_102 3(2) . . . . ?
C11A_4 C11_4 N12_4 Fe4_102 -178(2) . . . . ?
C11_4 N12_4 O13_4 B14_4 -160(2) . . . . ?
Fe4_102 N12_4 O13_4 B14_4 15(3) . . . . ?
N12_4 O13_4 B14_4 O26_4 53(2) . . . . ?
N12_4 O13_4 B14_4 O20_4 -71(2) . . . . ?
N12_4 O13_4 B14_4 C27_4 169.5(18) . . . . ?
O8_4 B7_4 O15_4 N16_4 -71(2) . . . . ?
O21_4 B7_4 O15_4 N16_4 54(2) . . . . ?
C1_4 B7_4 O15_4 N16_4 173.3(17) . . . . ?
B7_4 O15_4 N16_4 C17_4 -153(2) . . . . ?
B7_4 O15_4 N16_4 Fe4_102 15(3) . . . . ?
O15_4 N16_4 C17_4 C18_4 175(2) . . . . ?
Fe4_102 N16_4 C17_4 C18_4 7(2) . . . . ?
O15_4 N16_4 C17_4 C17A_4 -3(2) . . . . ?
Fe4_102 N16_4 C17_4 C17A_4 -171(2) . . . . ?
O20_4 N19_4 C18_4 C17_4 178(2) . . . . ?
Fe4_102 N19_4 C18_4 C17_4 4(2) . . . . ?
O20_4 N19_4 C18_4 C18A_4 -1(2) . . . . ?
Fe4_102 N19_4 C18_4 C18A_4 -175(2) . . . . ?
N16_4 C17_4 C18_4 N19_4 -7(2) . . . . ?
C17A_4 C17_4 C18_4 N19_4 171(2) . . . . ?
N16_4 C17_4 C18_4 C18A_4 172(2) . . . . ?
C17A_4 C17_4 C18_4 C18A_4 -10(2) . . . . ?
C18_4 N19_4 O20_4 B14_4 -156(2) . . . . ?
Fe4_102 N19_4 O20_4 B14_4 18(3) . . . . ?
O26_4 B14_4 O20_4 N19_4 -70(2) . . . . ?
O13_4 B14_4 O20_4 N19_4 51(2) . . . . ?
C27_4 B14_4 O20_4 N19_4 170.9(18) . . . . ?
O8_4 B7_4 O21_4 N22_4 52(2) . . . . ?
O15_4 B7_4 O21_4 N22_4 -72(2) . . . . ?
C1_4 B7_4 O21_4 N22_4 168.7(17) . . . . ?
B7_4 O21_4 N22_4 C23_4 -153(2) . . . . ?
B7_4 O21_4 N22_4 Fe4_102 19(3) . . . . ?
O21_4 N22_4 C23_4 C24_4 178(2) . . . . ?
Fe4_102 N22_4 C23_4 C24_4 6(2) . . . . ?
O21_4 N22_4 C23_4 C23A_4 -2(2) . . . . ?
Fe4_102 N22_4 C23_4 C23A_4 -173.8(19) . . . . ?
N22_4 C23_4 C24_4 N25_4 -5(2) . . . . ?
C23A_4 C23_4 C24_4 N25_4 175(2) . . . . ?
N22_4 C23_4 C24_4 C24A_4 175(2) . . . . ?
C23A_4 C23_4 C24_4 C24A_4 -6(3) . . . . ?
C23_4 C24_4 N25_4 O26_4 178(2) . . . . ?
C24A_4 C24_4 N25_4 O26_4 -1(2) . . . . ?
C23_4 C24_4 N25_4 Fe4_102 1(2) . . . . ?
C24A_4 C24_4 N25_4 Fe4_102 -178(2) . . . . ?
C24_4 N25_4 O26_4 B14_4 -157(2) . . . . ?
Fe4_102 N25_4 O26_4 B14_4 20(3) . . . . ?
O20_4 B14_4 O26_4 N25_4 49(3) . . . . ?
O13_4 B14_4 O26_4 N25_4 -74(2) . . . . ?
C27_4 B14_4 O26_4 N25_4 168.6(19) . . . . ?
O26_4 B14_4 C27_4 C28_4 -157(2) . . . . ?
O20_4 B14_4 C27_4 C28_4 -35(2) . . . . ?
O13_4 B14_4 C27_4 C28_4 86(2) . . . . ?
O26_4 B14_4 C27_4 C32_4 21(2) . . . . ?
O20_4 B14_4 C27_4 C32_4 142(2) . . . . ?
O13_4 B14_4 C27_4 C32_4 -97(2) . . . . ?
C32_4 C27_4 C28_4 N29_4 -0.1(19) . . . . ?
B14_4 C27_4 C28_4 N29_4 178(2) . . . . ?
C27_4 C28_4 N29_4 C30_4 -1(2) . . . . ?
C27_4 C28_4 N29_4 Pd1_101 -176.1(19) . . . . ?
C28_4 N29_4 C30_4 C31_4 1(2) . . . . ?
Pd1_101 N29_4 C30_4 C31_4 176(2) . . . . ?
N29_4 C30_4 C31_4 C32_4 0(2) . . . . ?
C30_4 C31_4 C32_4 C27_4 -1(2) . . . . ?
C28_4 C27_4 C32_4 C31_4 0.9(18) . . . . ?
B14_4 C27_4 C32_4 C31_4 -177(2) . . . . ?
C6_5 C1_5 C2_5 N3_5 1.6(19) . . . . ?
B7_5 C1_5 C2_5 N3_5 -178(2) . . . . ?
C1_5 C2_5 N3_5 C4_5 -1(2) . . . . ?
C1_5 C2_5 N3_5 Pd1_101 179.5(19) . . . . ?
C2_5 N3_5 C4_5 C5_5 0(2) . . . . ?
Pd1_101 N3_5 C4_5 C5_5 179(2) . . . . ?
N3_5 C4_5 C5_5 C6_5 1(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 0(2) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.6(18) . . . . ?
B7_5 C1_5 C6_5 C5_5 179(2) . . . . ?
C2_5 C1_5 B7_5 O8_5 22(2) . . . . ?
C6_5 C1_5 B7_5 O8_5 -158(2) . . . . ?
C2_5 C1_5 B7_5 O15_5 -99(2) . . . . ?
C6_5 C1_5 B7_5 O15_5 82(2) . . . . ?
C2_5 C1_5 B7_5 O21_5 143(2) . . . . ?
C6_5 C1_5 B7_5 O21_5 -36(2) . . . . ?
O15_5 B7_5 O8_5 N9_5 -54(3) . . . . ?
O21_5 B7_5 O8_5 N9_5 69(3) . . . . ?
C1_5 B7_5 O8_5 N9_5 -172(2) . . . . ?
B7_5 O8_5 N9_5 C10_5 164(2) . . . . ?
B7_5 O8_5 N9_5 Fe5_102 -15(3) . . . . ?
O8_5 N9_5 C10_5 C11_5 -179(2) . . . . ?
Fe5_102 N9_5 C10_5 C11_5 0(2) . . . . ?
O8_5 N9_5 C10_5 C10A_5 0(2) . . . . ?
Fe5_102 N9_5 C10_5 C10A_5 179(2) . . . . ?
N9_5 C10_5 C11_5 N12_5 7(2) . . . . ?
C10A_5 C10_5 C11_5 N12_5 -172(2) . . . . ?
N9_5 C10_5 C11_5 C11A_5 -172(2) . . . . ?
C10A_5 C10_5 C11_5 C11A_5 8(3) . . . . ?
C10_5 C11_5 N12_5 O13_5 -178(2) . . . . ?
C11A_5 C11_5 N12_5 O13_5 2(2) . . . . ?
C10_5 C11_5 N12_5 Fe5_102 -10(2) . . . . ?
C11A_5 C11_5 N12_5 Fe5_102 169(2) . . . . ?
C11_5 N12_5 O13_5 B14_5 152(2) . . . . ?
Fe5_102 N12_5 O13_5 B14_5 -14(3) . . . . ?
N12_5 O13_5 B14_5 O26_5 -51(3) . . . . ?
N12_5 O13_5 B14_5 O20_5 73(3) . . . . ?
N12_5 O13_5 B14_5 C27_5 -166(2) . . . . ?
O8_5 B7_5 O15_5 N16_5 67(3) . . . . ?
O21_5 B7_5 O15_5 N16_5 -58(3) . . . . ?
C1_5 B7_5 O15_5 N16_5 -175.0(19) . . . . ?
B7_5 O15_5 N16_5 C17_5 166(2) . . . . ?
B7_5 O15_5 N16_5 Fe5_102 -9(3) . . . . ?
O15_5 N16_5 C17_5 C18_5 -177(2) . . . . ?
Fe5_102 N16_5 C17_5 C18_5 -2(2) . . . . ?
O15_5 N16_5 C17_5 C17A_5 3(2) . . . . ?
Fe5_102 N16_5 C17_5 C17A_5 178(2) . . . . ?
N16_5 C17_5 C18_5 N19_5 5(2) . . . . ?
C17A_5 C17_5 C18_5 N19_5 -175(2) . . . . ?
N16_5 C17_5 C18_5 C18A_5 -175(2) . . . . ?
C17A_5 C17_5 C18_5 C18A_5 5(3) . . . . ?
C17_5 C18_5 N19_5 O20_5 -178(2) . . . . ?
C18A_5 C18_5 N19_5 O20_5 2(2) . . . . ?
C17_5 C18_5 N19_5 Fe5_102 -6(2) . . . . ?
C18A_5 C18_5 N19_5 Fe5_102 174(2) . . . . ?
C18_5 N19_5 O20_5 B14_5 158(2) . . . . ?
Fe5_102 N19_5 O20_5 B14_5 -14(3) . . . . ?
O26_5 B14_5 O20_5 N19_5 67(3) . . . . ?
O13_5 B14_5 O20_5 N19_5 -56(3) . . . . ?
C27_5 B14_5 O20_5 N19_5 -176.3(19) . . . . ?
O8_5 B7_5 O21_5 N22_5 -54(3) . . . . ?
O15_5 B7_5 O21_5 N22_5 71(3) . . . . ?
C1_5 B7_5 O21_5 N22_5 -173(2) . . . . ?
B7_5 O21_5 N22_5 C23_5 153(2) . . . . ?
B7_5 O21_5 N22_5 Fe5_102 -12(3) . . . . ?
O21_5 N22_5 C23_5 C24_5 -174(2) . . . . ?
Fe5_102 N22_5 C23_5 C24_5 -8(2) . . . . ?
O21_5 N22_5 C23_5 C23A_5 4(2) . . . . ?
Fe5_102 N22_5 C23_5 C23A_5 169(2) . . . . ?
N22_5 C23_5 C24_5 N25_5 0(2) . . . . ?
C23A_5 C23_5 C24_5 N25_5 -177(2) . . . . ?
N22_5 C23_5 C24_5 C24A_5 179(2) . . . . ?
C23A_5 C23_5 C24_5 C24A_5 1(3) . . . . ?
C23_5 C24_5 N25_5 O26_5 179(2) . . . . ?
C24A_5 C24_5 N25_5 O26_5 0(3) . . . . ?
C23_5 C24_5 N25_5 Fe5_102 8(2) . . . . ?
C24A_5 C24_5 N25_5 Fe5_102 -171(2) . . . . ?
C24_5 N25_5 O26_5 B14_5 169(2) . . . . ?
Fe5_102 N25_5 O26_5 B14_5 -21(3) . . . . ?
O13_5 B14_5 O26_5 N25_5 72(3) . . . . ?
O20_5 B14_5 O26_5 N25_5 -49(3) . . . . ?
C27_5 B14_5 O26_5 N25_5 -169(2) . . . . ?
O26_5 B14_5 C27_5 C28_5 -122(2) . . . . ?
O13_5 B14_5 C27_5 C28_5 -2(3) . . . . ?
O20_5 B14_5 C27_5 C28_5 116(2) . . . . ?
O26_5 B14_5 C27_5 C32_5 58(2) . . . . ?
O13_5 B14_5 C27_5 C32_5 178(2) . . . . ?
O20_5 B14_5 C27_5 C32_5 -64(2) . . . . ?
C32_5 C27_5 C28_5 N29_5 0.3(19) . . . . ?
B14_5 C27_5 C28_5 N29_5 -180(2) . . . . ?
C27_5 C28_5 N29_5 C30_5 1(2) . . . . ?
C27_5 C28_5 N29_5 Pd5_101 172.0(19) . . . . ?
C28_5 N29_5 C30_5 C31_5 -2(2) . . . . ?
Pd5_101 N29_5 C30_5 C31_5 -173(2) . . . . ?
N29_5 C30_5 C31_5 C32_5 1(2) . . . . ?
C30_5 C31_5 C32_5 C27_5 0(2) . . . . ?
C28_5 C27_5 C32_5 C31_5 -0.9(18) . . . . ?
B14_5 C27_5 C32_5 C31_5 179(2) . . . . ?
C6_6 C1_6 C2_6 N3_6 0.1(19) . . . . ?
B7_6 C1_6 C2_6 N3_6 -179(2) . . . . ?
C1_6 C2_6 N3_6 C4_6 -1(2) . . . . ?
C1_6 C2_6 N3_6 Pd3_101 -172.1(18) . . . . ?
C2_6 N3_6 C4_6 C5_6 0(2) . . . . ?
Pd3_101 N3_6 C4_6 C5_6 172.9(18) . . . . ?
N3_6 C4_6 C5_6 C6_6 0(2) . . . . ?
C4_6 C5_6 C6_6 C1_6 -1(2) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.6(17) . . . . ?
B7_6 C1_6 C6_6 C5_6 180(2) . . . . ?
C2_6 C1_6 B7_6 O8_6 -110(2) . . . . ?
C6_6 C1_6 B7_6 O8_6 71(2) . . . . ?
C2_6 C1_6 B7_6 O21_6 11(2) . . . . ?
C6_6 C1_6 B7_6 O21_6 -168.5(19) . . . . ?
C2_6 C1_6 B7_6 O15_6 130.8(19) . . . . ?
C6_6 C1_6 B7_6 O15_6 -49(2) . . . . ?
O21_6 B7_6 O8_6 N9_6 74(2) . . . . ?
O15_6 B7_6 O8_6 N9_6 -53(2) . . . . ?
C1_6 B7_6 O8_6 N9_6 -166.3(18) . . . . ?
B7_6 O8_6 N9_6 C10_6 162(2) . . . . ?
B7_6 O8_6 N9_6 Fe6_102 -16(3) . . . . ?
O8_6 N9_6 C10_6 C11_6 -179(2) . . . . ?
Fe6_102 N9_6 C10_6 C11_6 -1(2) . . . . ?
O8_6 N9_6 C10_6 C10A_6 1(2) . . . . ?
Fe6_102 N9_6 C10_6 C10A_6 179(2) . . . . ?
N9_6 C10_6 C11_6 N12_6 1(2) . . . . ?
C10A_6 C10_6 C11_6 N12_6 -179(2) . . . . ?
N9_6 C10_6 C11_6 C11A_6 -178(2) . . . . ?
C10A_6 C10_6 C11_6 C11A_6 2(3) . . . . ?
C10_6 C11_6 N12_6 O13_6 -180(2) . . . . ?
C11A_6 C11_6 N12_6 O13_6 -1(2) . . . . ?
C10_6 C11_6 N12_6 Fe6_102 -1(2) . . . . ?
C11A_6 C11_6 N12_6 Fe6_102 178(2) . . . . ?
C11_6 N12_6 O13_6 B14_6 159(2) . . . . ?
Fe6_102 N12_6 O13_6 B14_6 -20(3) . . . . ?
N12_6 O13_6 B14_6 O20_6 71(3) . . . . ?
N12_6 O13_6 B14_6 O26_6 -53(3) . . . . ?
N12_6 O13_6 B14_6 C27_6 -170.3(19) . . . . ?
O8_6 B7_6 O15_6 N16_6 73(3) . . . . ?
O21_6 B7_6 O15_6 N16_6 -54(3) . . . . ?
C1_6 B7_6 O15_6 N16_6 -171.9(19) . . . . ?
B7_6 O15_6 N16_6 C17_6 157(2) . . . . ?
B7_6 O15_6 N16_6 Fe6_102 -16(3) . . . . ?
O15_6 N16_6 C17_6 C18_6 -180(2) . . . . ?
Fe6_102 N16_6 C17_6 C18_6 -7(2) . . . . ?
O15_6 N16_6 C17_6 C17A_6 0(2) . . . . ?
Fe6_102 N16_6 C17_6 C17A_6 173(2) . . . . ?
N16_6 C17_6 C18_6 N19_6 5(2) . . . . ?
C17A_6 C17_6 C18_6 N19_6 -175(2) . . . . ?
N16_6 C17_6 C18_6 C18A_6 -176(2) . . . . ?
C17A_6 C17_6 C18_6 C18A_6 4(3) . . . . ?
C17_6 C18_6 N19_6 O20_6 178(2) . . . . ?
C18A_6 C18_6 N19_6 O20_6 -1(2) . . . . ?
C17_6 C18_6 N19_6 Fe6_102 0(2) . . . . ?
C18A_6 C18_6 N19_6 Fe6_102 -179(2) . . . . ?
C18_6 N19_6 O20_6 B14_6 162(2) . . . . ?
Fe6_102 N19_6 O20_6 B14_6 -19(3) . . . . ?
O26_6 B14_6 O20_6 N19_6 70(3) . . . . ?
O13_6 B14_6 O20_6 N19_6 -50(3) . . . . ?
C27_6 B14_6 O20_6 N19_6 -169(2) . . . . ?
O8_6 B7_6 O21_6 N22_6 -58(2) . . . . ?
O15_6 B7_6 O21_6 N22_6 70(2) . . . . ?
C1_6 B7_6 O21_6 N22_6 -175.6(18) . . . . ?
B7_6 O21_6 N22_6 C23_6 162(2) . . . . ?
B7_6 O21_6 N22_6 Fe6_102 -14(3) . . . . ?
O21_6 N22_6 C23_6 C24_6 -178(2) . . . . ?
Fe6_102 N22_6 C23_6 C24_6 -2(2) . . . . ?
O21_6 N22_6 C23_6 C23A_6 2(2) . . . . ?
Fe6_102 N22_6 C23_6 C23A_6 178(2) . . . . ?
N22_6 C23_6 C24_6 N25_6 8(2) . . . . ?
C23A_6 C23_6 C24_6 N25_6 -171(2) . . . . ?
N22_6 C23_6 C24_6 C24A_6 -171(2) . . . . ?
C23A_6 C23_6 C24_6 C24A_6 9(3) . . . . ?
C23_6 C24_6 N25_6 O26_6 180(2) . . . . ?
C24A_6 C24_6 N25_6 O26_6 -1(2) . . . . ?
C23_6 C24_6 N25_6 Fe6_102 -11(2) . . . . ?
C24A_6 C24_6 N25_6 Fe6_102 169(2) . . . . ?
C24_6 N25_6 O26_6 B14_6 149(2) . . . . ?
Fe6_102 N25_6 O26_6 B14_6 -19(3) . . . . ?
O20_6 B14_6 O26_6 N25_6 -47(3) . . . . ?
O13_6 B14_6 O26_6 N25_6 75(3) . . . . ?
C27_6 B14_6 O26_6 N25_6 -167(2) . . . . ?
O20_6 B14_6 C27_6 C28_6 -123(2) . . . . ?
O26_6 B14_6 C27_6 C28_6 2(3) . . . . ?
O13_6 B14_6 C27_6 C28_6 118(2) . . . . ?
O20_6 B14_6 C27_6 C32_6 59(2) . . . . ?
O26_6 B14_6 C27_6 C32_6 -177(2) . . . . ?
O13_6 B14_6 C27_6 C32_6 -61(2) . . . . ?
C32_6 C27_6 C28_6 N29_6 1.2(19) . . . . ?
B14_6 C27_6 C28_6 N29_6 -178(2) . . . . ?
C27_6 C28_6 N29_6 C30_6 -1(2) . . . . ?
C27_6 C28_6 N29_6 Pd5_101 -177.6(19) . . . . ?
C28_6 N29_6 C30_6 C31_6 0(2) . . . . ?
Pd5_101 N29_6 C30_6 C31_6 177(2) . . . . ?
N29_6 C30_6 C31_6 C32_6 0(2) . . . . ?
C30_6 C31_6 C32_6 C27_6 0(2) . . . . ?
C28_6 C27_6 C32_6 C31_6 -0.6(18) . . . . ?
B14_6 C27_6 C32_6 C31_6 178(2) . . . . ?
C6_7 C1_7 C2_7 N3_7 -2.7(19) . . . . ?
B7_7 C1_7 C2_7 N3_7 177(2) . . . . ?
C1_7 C2_7 N3_7 C4_7 2(2) . . . . ?
C1_7 C2_7 N3_7 Pd3_101 -174.1(17) . . . . ?
C2_7 N3_7 C4_7 C5_7 1(2) . . . . ?
Pd3_101 N3_7 C4_7 C5_7 176.3(18) . . . . ?
N3_7 C4_7 C5_7 C6_7 -2(2) . . . . ?
C4_7 C5_7 C6_7 C1_7 1(2) . . . . ?
C2_7 C1_7 C6_7 C5_7 1.4(17) . . . . ?
B7_7 C1_7 C6_7 C5_7 -178(2) . . . . ?
C2_7 C1_7 B7_7 O15_7 -40(2) . . . . ?
C6_7 C1_7 B7_7 O15_7 138.7(19) . . . . ?
C2_7 C1_7 B7_7 O8_7 -160.4(18) . . . . ?
C6_7 C1_7 B7_7 O8_7 19(2) . . . . ?
C2_7 C1_7 B7_7 O21_7 80(2) . . . . ?
C6_7 C1_7 B7_7 O21_7 -101(2) . . . . ?
O15_7 B7_7 O8_7 N9_7 73(2) . . . . ?
O21_7 B7_7 O8_7 N9_7 -52(2) . . . . ?
C1_7 B7_7 O8_7 N9_7 -167.1(17) . . . . ?
B7_7 O8_7 N9_7 C10_7 158(2) . . . . ?
B7_7 O8_7 N9_7 Fe7_102 -18(3) . . . . ?
O8_7 N9_7 C10_7 C11_7 -177(2) . . . . ?
Fe7_102 N9_7 C10_7 C11_7 -1(2) . . . . ?
O8_7 N9_7 C10_7 C10A_7 2(2) . . . . ?
Fe7_102 N9_7 C10_7 C10A_7 178(2) . . . . ?
N9_7 C10_7 C11_7 N12_7 3(2) . . . . ?
C10A_7 C10_7 C11_7 N12_7 -176(2) . . . . ?
N9_7 C10_7 C11_7 C11A_7 -176(2) . . . . ?
C10A_7 C10_7 C11_7 C11A_7 5(3) . . . . ?
C10_7 C11_7 N12_7 O13_7 -176(2) . . . . ?
C11A_7 C11_7 N12_7 O13_7 3(2) . . . . ?
C10_7 C11_7 N12_7 Fe7_102 -3(2) . . . . ?
C11A_7 C11_7 N12_7 Fe7_102 176(2) . . . . ?
C11_7 N12_7 O13_7 B14_7 155(2) . . . . ?
Fe7_102 N12_7 O13_7 B14_7 -17(3) . . . . ?
N12_7 O13_7 B14_7 O20_7 -53(2) . . . . ?
N12_7 O13_7 B14_7 O26_7 70(2) . . . . ?
N12_7 O13_7 B14_7 C27_7 -175.5(18) . . . . ?
O8_7 B7_7 O15_7 N16_7 -51(2) . . . . ?
O21_7 B7_7 O15_7 N16_7 75(2) . . . . ?
C1_7 B7_7 O15_7 N16_7 -168.5(17) . . . . ?
B7_7 O15_7 N16_7 C17_7 157.2(19) . . . . ?
B7_7 O15_7 N16_7 Fe7_102 -20(3) . . . . ?
O15_7 N16_7 C17_7 C18_7 -179(2) . . . . ?
Fe7_102 N16_7 C17_7 C18_7 -2(2) . . . . ?
O15_7 N16_7 C17_7 C17A_7 0(2) . . . . ?
Fe7_102 N16_7 C17_7 C17A_7 177(2) . . . . ?
N16_7 C17_7 C18_7 N19_7 2(2) . . . . ?
C17A_7 C17_7 C18_7 N19_7 -177(2) . . . . ?
N16_7 C17_7 C18_7 C18A_7 -180(2) . . . . ?
C17A_7 C17_7 C18_7 C18A_7 1(2) . . . . ?
C17_7 C18_7 N19_7 O20_7 180(2) . . . . ?
C18A_7 C18_7 N19_7 O20_7 1(2) . . . . ?
C17_7 C18_7 N19_7 Fe7_102 -0.7(19) . . . . ?
C18A_7 C18_7 N19_7 Fe7_102 -179.0(19) . . . . ?
C18_7 N19_7 O20_7 B14_7 157(2) . . . . ?
Fe7_102 N19_7 O20_7 B14_7 -22(3) . . . . ?
O26_7 B14_7 O20_7 N19_7 -48(2) . . . . ?
O13_7 B14_7 O20_7 N19_7 75(2) . . . . ?
C27_7 B14_7 O20_7 N19_7 -168.5(18) . . . . ?
O15_7 B7_7 O21_7 N22_7 -53(2) . . . . ?
O8_7 B7_7 O21_7 N22_7 72(2) . . . . ?
C1_7 B7_7 O21_7 N22_7 -172.5(17) . . . . ?
B7_7 O21_7 N22_7 C23_7 157.3(19) . . . . ?
B7_7 O21_7 N22_7 Fe7_102 -18(3) . . . . ?
O21_7 N22_7 C23_7 C24_7 -180(2) . . . . ?
Fe7_102 N22_7 C23_7 C24_7 -3.7(19) . . . . ?
O21_7 N22_7 C23_7 C23A_7 -1(2) . . . . ?
Fe7_102 N22_7 C23_7 C23A_7 175.1(19) . . . . ?
N22_7 C23_7 C24_7 N25_7 3(2) . . . . ?
C23A_7 C23_7 C24_7 N25_7 -175.5(19) . . . . ?
N22_7 C23_7 C24_7 C24A_7 -177.6(19) . . . . ?
C23A_7 C23_7 C24_7 C24A_7 4(2) . . . . ?
C23_7 C24_7 N25_7 O26_7 179(2) . . . . ?
C24A_7 C24_7 N25_7 O26_7 0(2) . . . . ?
C23_7 C24_7 N25_7 Fe7_102 -1(2) . . . . ?
C24A_7 C24_7 N25_7 Fe7_102 179(2) . . . . ?
C24_7 N25_7 O26_7 B14_7 158.8(19) . . . . ?
Fe7_102 N25_7 O26_7 B14_7 -21(3) . . . . ?
O20_7 B14_7 O26_7 N25_7 73(2) . . . . ?
O13_7 B14_7 O26_7 N25_7 -49(2) . . . . ?
C27_7 B14_7 O26_7 N25_7 -162.5(17) . . . . ?
O20_7 B14_7 C27_7 C28_7 162.8(19) . . . . ?
O26_7 B14_7 C27_7 C28_7 39(2) . . . . ?
O13_7 B14_7 C27_7 C28_7 -78(2) . . . . ?
O20_7 B14_7 C27_7 C32_7 -19(2) . . . . ?
O26_7 B14_7 C27_7 C32_7 -142.3(18) . . . . ?
O13_7 B14_7 C27_7 C32_7 100(2) . . . . ?
C32_7 C27_7 C28_7 N29_7 -1.2(19) . . . . ?
B14_7 C27_7 C28_7 N29_7 177(2) . . . . ?
C27_7 C28_7 N29_7 C30_7 2(2) . . . . ?
C27_7 C28_7 N29_7 Pd6_101 179.0(17) . . . . ?
C28_7 N29_7 C30_7 C31_7 -1(2) . . . . ?
Pd6_101 N29_7 C30_7 C31_7 -177.9(18) . . . . ?
N29_7 C30_7 C31_7 C32_7 0(2) . . . . ?
C30_7 C31_7 C32_7 C27_7 1(2) . . . . ?
C28_7 C27_7 C32_7 C31_7 -0.4(17) . . . . ?
B14_7 C27_7 C32_7 C31_7 -179(2) . . . . ?
C6_8 C1_8 C2_8 N3_8 -0.1(19) . . . . ?
B7_8 C1_8 C2_8 N3_8 178(2) . . . . ?
C1_8 C2_8 N3_8 C4_8 -1(2) . . . . ?
C1_8 C2_8 N3_8 Pd6_101 176.5(16) . . . . ?
C2_8 N3_8 C4_8 C5_8 1(2) . . . . ?
Pd6_101 N3_8 C4_8 C5_8 -176.0(18) . . . . ?
N3_8 C4_8 C5_8 C6_8 -1(2) . . . . ?
C4_8 C5_8 C6_8 C1_8 0(2) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.4(17) . . . . ?
B7_8 C1_8 C6_8 C5_8 -178(2) . . . . ?
C2_8 C1_8 B7_8 O21_8 10(2) . . . . ?
C6_8 C1_8 B7_8 O21_8 -172.4(19) . . . . ?
C2_8 C1_8 B7_8 O15_8 132.2(19) . . . . ?
C6_8 C1_8 B7_8 O15_8 -50(2) . . . . ?
C2_8 C1_8 B7_8 O8_8 -108.4(19) . . . . ?
C6_8 C1_8 B7_8 O8_8 70(2) . . . . ?
O21_8 B7_8 O8_8 N9_8 54(2) . . . . ?
O15_8 B7_8 O8_8 N9_8 -72(2) . . . . ?
C1_8 B7_8 O8_8 N9_8 170.0(17) . . . . ?
B7_8 O8_8 N9_8 C10_8 -150.5(19) . . . . ?
B7_8 O8_8 N9_8 Fe8_102 17(3) . . . . ?
O8_8 N9_8 C10_8 C11_8 176(2) . . . . ?
Fe8_102 N9_8 C10_8 C11_8 9(2) . . . . ?
O8_8 N9_8 C10_8 C10A_8 -2(2) . . . . ?
Fe8_102 N9_8 C10_8 C10A_8 -169(2) . . . . ?
N9_8 C10_8 C11_8 N12_8 -1(2) . . . . ?
C10A_8 C10_8 C11_8 N12_8 177(2) . . . . ?
N9_8 C10_8 C11_8 C11A_8 180(2) . . . . ?
C10A_8 C10_8 C11_8 C11A_8 -2(3) . . . . ?
C10_8 C11_8 N12_8 O13_8 -179(2) . . . . ?
C11A_8 C11_8 N12_8 O13_8 1(2) . . . . ?
C10_8 C11_8 N12_8 Fe8_102 -7.5(19) . . . . ?
C11A_8 C11_8 N12_8 Fe8_102 172.2(19) . . . . ?
C11_8 N12_8 O13_8 B14_8 -169(2) . . . . ?
Fe8_102 N12_8 O13_8 B14_8 20(3) . . . . ?
N12_8 O13_8 B14_8 O26_8 -74(2) . . . . ?
N12_8 O13_8 B14_8 O20_8 47(3) . . . . ?
N12_8 O13_8 B14_8 C27_8 163.7(19) . . . . ?
O21_8 B7_8 O15_8 N16_8 -72(2) . . . . ?
O8_8 B7_8 O15_8 N16_8 52(2) . . . . ?
C1_8 B7_8 O15_8 N16_8 167.7(18) . . . . ?
B7_8 O15_8 N16_8 C17_8 -161(2) . . . . ?
B7_8 O15_8 N16_8 Fe8_102 19(3) . . . . ?
O15_8 N16_8 C17_8 C18_8 -177(2) . . . . ?
Fe8_102 N16_8 C17_8 C18_8 3(2) . . . . ?
O15_8 N16_8 C17_8 C17A_8 3(2) . . . . ?
Fe8_102 N16_8 C17_8 C17A_8 -177(2) . . . . ?
N16_8 C17_8 C18_8 N19_8 -4(2) . . . . ?
C17A_8 C17_8 C18_8 N19_8 176(2) . . . . ?
N16_8 C17_8 C18_8 C18A_8 175(2) . . . . ?
C17A_8 C17_8 C18_8 C18A_8 -5(3) . . . . ?
C17_8 C18_8 N19_8 O20_8 -179(2) . . . . ?
C18A_8 C18_8 N19_8 O20_8 1(2) . . . . ?
C17_8 C18_8 N19_8 Fe8_102 4(2) . . . . ?
C18A_8 C18_8 N19_8 Fe8_102 -176(2) . . . . ?
C18_8 N19_8 O20_8 B14_8 -161(2) . . . . ?
Fe8_102 N19_8 O20_8 B14_8 16(3) . . . . ?
O13_8 B14_8 O20_8 N19_8 -68(3) . . . . ?
O26_8 B14_8 O20_8 N19_8 55(3) . . . . ?
C27_8 B14_8 O20_8 N19_8 175.4(18) . . . . ?
O15_8 B7_8 O21_8 N22_8 51(3) . . . . ?
O8_8 B7_8 O21_8 N22_8 -75(2) . . . . ?
C1_8 B7_8 O21_8 N22_8 171.0(18) . . . . ?
B7_8 O21_8 N22_8 C23_8 -160(2) . . . . ?
B7_8 O21_8 N22_8 Fe8_102 19(3) . . . . ?
O21_8 N22_8 C23_8 C24_8 179(2) . . . . ?
Fe8_102 N22_8 C23_8 C24_8 0.2(19) . . . . ?
O21_8 N22_8 C23_8 C23A_8 0(2) . . . . ?
Fe8_102 N22_8 C23_8 C23A_8 -179.5(19) . . . . ?
N22_8 C23_8 C24_8 N25_8 -3(2) . . . . ?
C23A_8 C23_8 C24_8 N25_8 177(2) . . . . ?
N22_8 C23_8 C24_8 C24A_8 175(2) . . . . ?
C23A_8 C23_8 C24_8 C24A_8 -5(2) . . . . ?
C23_8 C24_8 N25_8 O26_8 175(2) . . . . ?
C24A_8 C24_8 N25_8 O26_8 -3(2) . . . . ?
C23_8 C24_8 N25_8 Fe8_102 4(2) . . . . ?
C24A_8 C24_8 N25_8 Fe8_102 -174(2) . . . . ?
C24_8 N25_8 O26_8 B14_8 -156(2) . . . . ?
Fe8_102 N25_8 O26_8 B14_8 14(3) . . . . ?
O13_8 B14_8 O26_8 N25_8 53(2) . . . . ?
O20_8 B14_8 O26_8 N25_8 -71(2) . . . . ?
C27_8 B14_8 O26_8 N25_8 172.0(17) . . . . ?
O13_8 B14_8 C27_8 C28_8 174.8(19) . . . . ?
O26_8 B14_8 C27_8 C28_8 54(2) . . . . ?
O20_8 B14_8 C27_8 C28_8 -64(2) . . . . ?
O13_8 B14_8 C27_8 C32_8 -9(2) . . . . ?
O26_8 B14_8 C27_8 C32_8 -129.5(19) . . . . ?
O20_8 B14_8 C27_8 C32_8 112(2) . . . . ?
C32_8 C27_8 C28_8 N29_8 -1.8(19) . . . . ?
B14_8 C27_8 C28_8 N29_8 175(2) . . . . ?
C27_8 C28_8 N29_8 C30_8 1(2) . . . . ?
C27_8 C28_8 N29_8 Pd1_101 -174.5(17) . . . . ?
C28_8 N29_8 C30_8 C31_8 0(2) . . . . ?
Pd1_101 N29_8 C30_8 C31_8 175.8(17) . . . . ?
N29_8 C30_8 C31_8 C32_8 0(2) . . . . ?
C30_8 C31_8 C32_8 C27_8 -1(2) . . . . ?
C28_8 C27_8 C32_8 C31_8 1.7(17) . . . . ?
B14_8 C27_8 C32_8 C31_8 -175(2) . . . . ?
C6_9 C1_9 C2_9 N3_9 -2.2(19) . . . . ?
B7_9 C1_9 C2_9 N3_9 177(2) . . . . ?
C1_9 C2_9 N3_9 C4_9 2(2) . . . . ?
C1_9 C2_9 N3_9 Pd2_101 -177.5(18) . . . . ?
C2_9 N3_9 C4_9 C5_9 0(2) . . . . ?
Pd2_101 N3_9 C4_9 C5_9 179.1(19) . . . . ?
N3_9 C4_9 C5_9 C6_9 -1(2) . . . . ?
C4_9 C5_9 C6_9 C1_9 0(2) . . . . ?
C2_9 C1_9 C6_9 C5_9 1.5(17) . . . . ?
B7_9 C1_9 C6_9 C5_9 -177(2) . . . . ?
C2_9 C1_9 B7_9 O8_9 137(2) . . . . ?
C6_9 C1_9 B7_9 O8_9 -45(2) . . . . ?
C2_9 C1_9 B7_9 O15_9 21(2) . . . . ?
C6_9 C1_9 B7_9 O15_9 -160.1(19) . . . . ?
C2_9 C1_9 B7_9 O21_9 -99(2) . . . . ?
C6_9 C1_9 B7_9 O21_9 79(2) . . . . ?
O15_9 B7_9 O8_9 N9_9 -56(2) . . . . ?
O21_9 B7_9 O8_9 N9_9 69(3) . . . . ?
C1_9 B7_9 O8_9 N9_9 -171.0(18) . . . . ?
B7_9 O8_9 N9_9 C10_9 162(2) . . . . ?
B7_9 O8_9 N9_9 Fe9_102 -14(3) . . . . ?
O8_9 N9_9 C10_9 C11_9 -178(2) . . . . ?
Fe9_102 N9_9 C10_9 C11_9 -2(2) . . . . ?
O8_9 N9_9 C10_9 C10A_9 2(2) . . . . ?
Fe9_102 N9_9 C10_9 C10A_9 178(2) . . . . ?
N9_9 C10_9 C11_9 N12_9 3(2) . . . . ?
C10A_9 C10_9 C11_9 N12_9 -177(2) . . . . ?
N9_9 C10_9 C11_9 C11A_9 -178(2) . . . . ?
C10A_9 C10_9 C11_9 C11A_9 2(3) . . . . ?
C10_9 C11_9 N12_9 O13_9 177(2) . . . . ?
C11A_9 C11_9 N12_9 O13_9 -1(2) . . . . ?
C10_9 C11_9 N12_9 Fe9_102 -3(2) . . . . ?
C11A_9 C11_9 N12_9 Fe9_102 179(2) . . . . ?
C11_9 N12_9 O13_9 B14_9 157(2) . . . . ?
Fe9_102 N12_9 O13_9 B14_9 -23(3) . . . . ?
N12_9 O13_9 B14_9 O20_9 77(2) . . . . ?
N12_9 O13_9 B14_9 O26_9 -47(3) . . . . ?
N12_9 O13_9 B14_9 C27_9 -163.5(19) . . . . ?
O8_9 B7_9 O15_9 N16_9 74(2) . . . . ?
O21_9 B7_9 O15_9 N16_9 -54(3) . . . . ?
C1_9 B7_9 O15_9 N16_9 -173.0(18) . . . . ?
B7_9 O15_9 N16_9 C17_9 162(2) . . . . ?
B7_9 O15_9 N16_9 Fe9_102 -18(3) . . . . ?
O15_9 N16_9 C17_9 C18_9 178(2) . . . . ?
Fe9_102 N16_9 C17_9 C18_9 -1(2) . . . . ?
O15_9 N16_9 C17_9 C17A_9 -1(2) . . . . ?
Fe9_102 N16_9 C17_9 C17A_9 180(2) . . . . ?
N16_9 C17_9 C18_9 N19_9 7(2) . . . . ?
C17A_9 C17_9 C18_9 N19_9 -174(2) . . . . ?
N16_9 C17_9 C18_9 C18A_9 -173(2) . . . . ?
C17A_9 C17_9 C18_9 C18A_9 6(3) . . . . ?
C17_9 C18_9 N19_9 O20_9 -178(2) . . . . ?
C18A_9 C18_9 N19_9 O20_9 2(2) . . . . ?
C17_9 C18_9 N19_9 Fe9_102 -10(2) . . . . ?
C18A_9 C18_9 N19_9 Fe9_102 170(2) . . . . ?
C18_9 N19_9 O20_9 B14_9 154(2) . . . . ?
Fe9_102 N19_9 O20_9 B14_9 -14(3) . . . . ?
O13_9 B14_9 O20_9 N19_9 -56(3) . . . . ?
O26_9 B14_9 O20_9 N19_9 69(3) . . . . ?
C27_9 B14_9 O20_9 N19_9 -175(2) . . . . ?
O8_9 B7_9 O21_9 N22_9 -50(3) . . . . ?
O15_9 B7_9 O21_9 N22_9 74(2) . . . . ?
C1_9 B7_9 O21_9 N22_9 -168.1(18) . . . . ?
B7_9 O21_9 N22_9 C23_9 158(2) . . . . ?
B7_9 O21_9 N22_9 Fe9_102 -17(3) . . . . ?
O21_9 N22_9 C23_9 C24_9 -178(2) . . . . ?
Fe9_102 N22_9 C23_9 C24_9 -2(2) . . . . ?
O21_9 N22_9 C23_9 C23A_9 0(2) . . . . ?
Fe9_102 N22_9 C23_9 C23A_9 176(2) . . . . ?
N22_9 C23_9 C24_9 N25_9 2(2) . . . . ?
C23A_9 C23_9 C24_9 N25_9 -176(2) . . . . ?
N22_9 C23_9 C24_9 C24A_9 -177(2) . . . . ?
C23A_9 C23_9 C24_9 C24A_9 5(3) . . . . ?
C23_9 C24_9 N25_9 O26_9 -175(2) . . . . ?
C24A_9 C24_9 N25_9 O26_9 3(2) . . . . ?
C23_9 C24_9 N25_9 Fe9_102 -1(2) . . . . ?
C24A_9 C24_9 N25_9 Fe9_102 178(2) . . . . ?
C24_9 N25_9 O26_9 B14_9 160(2) . . . . ?
Fe9_102 N25_9 O26_9 B14_9 -14(3) . . . . ?
O20_9 B14_9 O26_9 N25_9 -54(3) . . . . ?
O13_9 B14_9 O26_9 N25_9 69(3) . . . . ?
C27_9 B14_9 O26_9 N25_9 -173(2) . . . . ?
O20_9 B14_9 C27_9 C28_9 3(3) . . . . ?
O13_9 B14_9 C27_9 C28_9 -115(2) . . . . ?
O26_9 B14_9 C27_9 C28_9 123(2) . . . . ?
O20_9 B14_9 C27_9 C32_9 -175(2) . . . . ?
O13_9 B14_9 C27_9 C32_9 67(2) . . . . ?
O26_9 B14_9 C27_9 C32_9 -55(2) . . . . ?
C32_9 C27_9 C28_9 N29_9 1.6(19) . . . . ?
B14_9 C27_9 C28_9 N29_9 -176(2) . . . . ?
C27_9 C28_9 N29_9 C30_9 0(2) . . . . ?
C27_9 C28_9 N29_9 Pd5_101 176.8(19) . . . . ?
C28_9 N29_9 C30_9 C31_9 0(2) . . . . ?
Pd5_101 N29_9 C30_9 C31_9 -178(2) . . . . ?
C32_9 C31_9 C30_9 N29_9 0(2) . . . . ?
C30_9 C31_9 C32_9 C27_9 1(2) . . . . ?
C28_9 C27_9 C32_9 C31_9 -2.1(18) . . . . ?
B14_9 C27_9 C32_9 C31_9 176(2) . . . . ?
C6_10 C1_10 C2_10 N3_10 1.6(19) . . . . ?
B7_10 C1_10 C2_10 N3_10 -177(2) . . . . ?
C1_10 C2_10 N3_10 C4_10 0(2) . . . . ?
C1_10 C2_10 N3_10 Pd4_101 -172.7(19) . . . . ?
C2_10 N3_10 C4_10 C5_10 -1(2) . . . . ?
Pd4_101 N3_10 C4_10 C5_10 172(2) . . . . ?
N3_10 C4_10 C5_10 C6_10 1(2) . . . . ?
C4_10 C5_10 C6_10 C1_10 0(2) . . . . ?
C2_10 C1_10 C6_10 C5_10 -1.5(18) . . . . ?
B7_10 C1_10 C6_10 C5_10 177(2) . . . . ?
C2_10 C1_10 B7_10 O21_10 -118(2) . . . . ?
C6_10 C1_10 B7_10 O21_10 64(2) . . . . ?
C2_10 C1_10 B7_10 O8_10 124(2) . . . . ?
C6_10 C1_10 B7_10 O8_10 -54(2) . . . . ?
C2_10 C1_10 B7_10 O15_10 2(3) . . . . ?
C6_10 C1_10 B7_10 O15_10 -176(2) . . . . ?
O21_10 B7_10 O8_10 N9_10 73(3) . . . . ?
O15_10 B7_10 O8_10 N9_10 -53(3) . . . . ?
C1_10 B7_10 O8_10 N9_10 -173(2) . . . . ?
B7_10 O8_10 N9_10 C10_10 157(3) . . . . ?
B7_10 O8_10 N9_10 Fe10_102 -14(3) . . . . ?
O8_10 N9_10 C10_10 C11_10 -179(3) . . . . ?
Fe10_102 N9_10 C10_10 C11_10 -8(2) . . . . ?
O8_10 N9_10 C10_10 C10A_10 2(3) . . . . ?
Fe10_102 N9_10 C10_10 C10A_10 173(3) . . . . ?
N9_10 C10_10 C11_10 N12_10 6(3) . . . . ?
C10A_10 C10_10 C11_10 N12_10 -175(3) . . . . ?
N9_10 C10_10 C11_10 C11A_10 -175(3) . . . . ?
C10A_10 C10_10 C11_10 C11A_10 4(3) . . . . ?
C10_10 C11_10 N12_10 O13_10 172(3) . . . . ?
C11A_10 C11_10 N12_10 O13_10 -8(3) . . . . ?
C10_10 C11_10 N12_10 Fe10_102 0(3) . . . . ?
C11A_10 C11_10 N12_10 Fe10_102 -180(3) . . . . ?
C11_10 N12_10 O13_10 B14_10 159(3) . . . . ?
Fe10_102 N12_10 O13_10 B14_10 -29(3) . . . . ?
N12_10 O13_10 B14_10 O26_10 -44(3) . . . . ?
N12_10 O13_10 B14_10 O20_10 74(3) . . . . ?
N12_10 O13_10 B14_10 C27_10 -161(2) . . . . ?
O21_10 B7_10 O15_10 N16_10 -61(3) . . . . ?
O8_10 B7_10 O15_10 N16_10 66(3) . . . . ?
C1_10 B7_10 O15_10 N16_10 -178(2) . . . . ?
B7_10 O15_10 N16_10 C17_10 -157(3) . . . . ?
B7_10 O15_10 N16_10 Fe10_102 -6(4) . . . . ?
O15_10 N16_10 C17_10 C18_10 170(3) . . . . ?
Fe10_102 N16_10 C17_10 C18_10 15(2) . . . . ?
O15_10 N16_10 C17_10 C17A_10 -5(3) . . . . ?
Fe10_102 N16_10 C17_10 C17A_10 -159(3) . . . . ?
N16_10 C17_10 C18_10 N19_10 22(3) . . . . ?
C17A_10 C17_10 C18_10 N19_10 -163(3) . . . . ?
N16_10 C17_10 C18_10 C18A_10 -156(3) . . . . ?
C17A_10 C17_10 C18_10 C18A_10 19(3) . . . . ?
C17_10 C18_10 N19_10 O20_10 178(3) . . . . ?
C18A_10 C18_10 N19_10 O20_10 -4(3) . . . . ?
C17_10 C18_10 N19_10 Fe10_102 -47(2) . . . . ?
C18A_10 C18_10 N19_10 Fe10_102 130(3) . . . . ?
C18_10 N19_10 O20_10 B14_10 97(3) . . . . ?
Fe10_102 N19_10 O20_10 B14_10 -35(4) . . . . ?
O26_10 B14_10 O20_10 N19_10 79(3) . . . . ?
O13_10 B14_10 O20_10 N19_10 -38(4) . . . . ?
C27_10 B14_10 O20_10 N19_10 -161(2) . . . . ?
O8_10 B7_10 O21_10 N22_10 -59(3) . . . . ?
O15_10 B7_10 O21_10 N22_10 68(3) . . . . ?
C1_10 B7_10 O21_10 N22_10 -172(2) . . . . ?
B7_10 O21_10 N22_10 C23_10 149(3) . . . . ?
B7_10 O21_10 N22_10 Fe10_102 -8(4) . . . . ?
O21_10 N22_10 C23_10 C24_10 -179(2) . . . . ?
Fe10_102 N22_10 C23_10 C24_10 -19(3) . . . . ?
O21_10 N22_10 C23_10 C23A_10 -2(2) . . . . ?
Fe10_102 N22_10 C23_10 C23A_10 158(3) . . . . ?
N22_10 C23_10 C24_10 N25_10 24(3) . . . . ?
C23A_10 C23_10 C24_10 N25_10 -154(3) . . . . ?
N22_10 C23_10 C24_10 C24A_10 -159(3) . . . . ?
C23A_10 C23_10 C24_10 C24A_10 23(3) . . . . ?
C23_10 C24_10 N25_10 O26_10 172(3) . . . . ?
C24A_10 C24_10 N25_10 O26_10 -5(3) . . . . ?
C23_10 C24_10 N25_10 Fe10_102 -17(3) . . . . ?
C24A_10 C24_10 N25_10 Fe10_102 166(3) . . . . ?
N22_10 Fe10_102 N25_10 C24_10 5(2) . . . . ?
N19_10 Fe10_102 N25_10 C24_10 -120(2) . . . . ?
N16_10 Fe10_102 N25_10 C24_10 -55(4) . . . . ?
N12_10 Fe10_102 N25_10 C24_10 154(2) . . . . ?
N9_10 Fe10_102 N25_10 C24_10 85(2) . . . . ?
N22_10 Fe10_102 N25_10 O26_10 176(3) . . . . ?
N19_10 Fe10_102 N25_10 O26_10 51(3) . . . . ?
N16_10 Fe10_102 N25_10 O26_10 116(3) . . . . ?
N12_10 Fe10_102 N25_10 O26_10 -35(3) . . . . ?
N9_10 Fe10_102 N25_10 O26_10 -104(3) . . . . ?
C24_10 N25_10 O26_10 B14_10 149(3) . . . . ?
Fe10_102 N25_10 O26_10 B14_10 -22(4) . . . . ?
O20_10 B14_10 O26_10 N25_10 -44(3) . . . . ?
O13_10 B14_10 O26_10 N25_10 75(3) . . . . ?
C27_10 B14_10 O26_10 N25_10 -166(2) . . . . ?
O26_10 B14_10 C27_10 C28_10 142(2) . . . . ?
O20_10 B14_10 C27_10 C28_10 22(3) . . . . ?
O13_10 B14_10 C27_10 C28_10 -102(3) . . . . ?
O26_10 B14_10 C27_10 C32_10 -40(3) . . . . ?
O20_10 B14_10 C27_10 C32_10 -160(3) . . . . ?
O13_10 B14_10 C27_10 C32_10 76(3) . . . . ?
C32_10 C27_10 C28_10 N29_10 -1(2) . . . . ?
B14_10 C27_10 C28_10 N29_10 178(2) . . . . ?
C27_10 C28_10 N29_10 C30_10 0(2) . . . . ?
C27_10 C28_10 N29_10 Pd5_101 173(2) . . . . ?
C28_10 N29_10 C30_10 C31_10 0(2) . . . . ?
Pd5_101 N29_10 C30_10 C31_10 -174(2) . . . . ?
N29_10 C30_10 C31_10 C32_10 1(2) . . . . ?
C30_10 C31_10 C32_10 C27_10 -1(2) . . . . ?
C28_10 C27_10 C32_10 C31_10 0.8(19) . . . . ?
B14_10 C27_10 C32_10 C31_10 -178(2) . . . . ?
C6_11 C1_11 C2_11 N3_11 -2.4(19) . . . . ?
B7_11 C1_11 C2_11 N3_11 172(2) . . . . ?
C1_11 C2_11 N3_11 C4_11 0(2) . . . . ?
C1_11 C2_11 N3_11 Pd4_101 -169.7(18) . . . . ?
C2_11 N3_11 C4_11 C5_11 1(2) . . . . ?
Pd4_101 N3_11 C4_11 C5_11 171.2(19) . . . . ?
N3_11 C4_11 C5_11 C6_11 -1(2) . . . . ?
C4_11 C5_11 C6_11 C1_11 -1(2) . . . . ?
C2_11 C1_11 C6_11 C5_11 2.6(17) . . . . ?
B7_11 C1_11 C6_11 C5_11 -172(2) . . . . ?
C2_11 C1_11 B7_11 O21_11 41(2) . . . . ?
C6_11 C1_11 B7_11 O21_11 -146(2) . . . . ?
C2_11 C1_11 B7_11 O15_11 159.6(19) . . . . ?
C6_11 C1_11 B7_11 O15_11 -27(2) . . . . ?
C2_11 C1_11 B7_11 O8_11 -82(2) . . . . ?
C6_11 C1_11 B7_11 O8_11 91(2) . . . . ?
O21_11 B7_11 O8_11 N9_11 49(2) . . . . ?
O15_11 B7_11 O8_11 N9_11 -72(2) . . . . ?
C1_11 B7_11 O8_11 N9_11 171.9(16) . . . . ?
B7_11 O8_11 N9_11 C10_11 -149.1(19) . . . . ?
B7_11 O8_11 N9_11 Fe11_102 20(3) . . . . ?
O8_11 N9_11 C10_11 C11_11 174.7(19) . . . . ?
Fe11_102 N9_11 C10_11 C11_11 4.7(19) . . . . ?
O8_11 N9_11 C10_11 C10A_11 -3(2) . . . . ?
Fe11_102 N9_11 C10_11 C10A_11 -172.9(19) . . . . ?
N9_11 C10_11 C11_11 N12_11 2(2) . . . . ?
C10A_11 C10_11 C11_11 N12_11 179.9(19) . . . . ?
N9_11 C10_11 C11_11 C11A_11 -179(2) . . . . ?
C10A_11 C10_11 C11_11 C11A_11 -1(2) . . . . ?
C10_11 C11_11 N12_11 O13_11 178.5(19) . . . . ?
C11A_11 C11_11 N12_11 O13_11 -1(2) . . . . ?
C10_11 C11_11 N12_11 Fe11_102 -8.0(19) . . . . ?
C11A_11 C11_11 N12_11 Fe11_102 172.9(19) . . . . ?
C11_11 N12_11 O13_11 B14_11 -163.6(19) . . . . ?
Fe11_102 N12_11 O13_11 B14_11 23(2) . . . . ?
N12_11 O13_11 B14_11 O20_11 47(2) . . . . ?
N12_11 O13_11 B14_11 O26_11 -77(2) . . . . ?
N12_11 O13_11 B14_11 C27_11 165.7(16) . . . . ?
O21_11 B7_11 O15_11 N16_11 -75(2) . . . . ?
O8_11 B7_11 O15_11 N16_11 49(2) . . . . ?
C1_11 B7_11 O15_11 N16_11 163.7(17) . . . . ?
B7_11 O15_11 N16_11 C17_11 -163.8(19) . . . . ?
B7_11 O15_11 N16_11 Fe11_102 20(3) . . . . ?
O15_11 N16_11 C17_11 C18_11 179(2) . . . . ?
Fe11_102 N16_11 C17_11 C18_11 -4.9(19) . . . . ?
O15_11 N16_11 C17_11 C17A_11 -1(2) . . . . ?
Fe11_102 N16_11 C17_11 C17A_11 175.3(19) . . . . ?
N16_11 C17_11 C18_11 N19_11 -2(2) . . . . ?
C17A_11 C17_11 C18_11 N19_11 177.6(19) . . . . ?
N16_11 C17_11 C18_11 C18A_11 176(2) . . . . ?
C17A_11 C17_11 C18_11 C18A_11 -5(2) . . . . ?
C17_11 C18_11 N19_11 O20_11 176.5(19) . . . . ?
C18A_11 C18_11 N19_11 O20_11 -1(2) . . . . ?
C17_11 C18_11 N19_11 Fe11_102 8.5(19) . . . . ?
C18A_11 C18_11 N19_11 Fe11_102 -169.2(19) . . . . ?
C18_11 N19_11 O20_11 B14_11 -147(2) . . . . ?
Fe11_102 N19_11 O20_11 B14_11 20(3) . . . . ?
O13_11 B14_11 O20_11 N19_11 -72(2) . . . . ?
O26_11 B14_11 O20_11 N19_11 50(2) . . . . ?
C27_11 B14_11 O20_11 N19_11 168.9(17) . . . . ?
O15_11 B7_11 O21_11 N22_11 51(3) . . . . ?
O8_11 B7_11 O21_11 N22_11 -72(2) . . . . ?
C1_11 B7_11 O21_11 N22_11 169.5(19) . . . . ?
B7_11 O21_11 N22_11 C23_11 -158(2) . . . . ?
B7_11 O21_11 N22_11 Fe11_102 21(3) . . . . ?
O21_11 N22_11 C23_11 C24_11 180(2) . . . . ?
Fe11_102 N22_11 C23_11 C24_11 1(2) . . . . ?
O21_11 N22_11 C23_11 C23A_11 0(2) . . . . ?
Fe11_102 N22_11 C23_11 C23A_11 -179(2) . . . . ?
N22_11 C23_11 C24_11 N25_11 -1(2) . . . . ?
C23A_11 C23_11 C24_11 N25_11 178(2) . . . . ?
N22_11 C23_11 C24_11 C24A_11 178(2) . . . . ?
C23A_11 C23_11 C24_11 C24A_11 -2(3) . . . . ?
C23_11 C24_11 N25_11 O26_11 179(2) . . . . ?
C24A_11 C24_11 N25_11 O26_11 -1(2) . . . . ?
C23_11 C24_11 N25_11 Fe11_102 1(2) . . . . ?
C24A_11 C24_11 N25_11 Fe11_102 -179(2) . . . . ?
C24_11 N25_11 O26_11 B14_11 -160(2) . . . . ?
Fe11_102 N25_11 O26_11 B14_11 18(3) . . . . ?
O20_11 B14_11 O26_11 N25_11 -71(2) . . . . ?
O13_11 B14_11 O26_11 N25_11 53(2) . . . . ?
C27_11 B14_11 O26_11 N25_11 170.5(18) . . . . ?
O20_11 B14_11 C27_11 C28_11 -109(2) . . . . ?
O13_11 B14_11 C27_11 C28_11 128.8(19) . . . . ?
O26_11 B14_11 C27_11 C28_11 12(2) . . . . ?
O20_11 B14_11 C27_11 C32_11 69(2) . . . . ?
O13_11 B14_11 C27_11 C32_11 -53(2) . . . . ?
O26_11 B14_11 C27_11 C32_11 -170.2(19) . . . . ?
C32_11 C27_11 C28_11 N29_11 -2.3(19) . . . . ?
B14_11 C27_11 C28_11 N29_11 176(2) . . . . ?
C27_11 C28_11 N29_11 C30_11 2(2) . . . . ?
C27_11 C28_11 N29_11 Pd6_101 179.1(18) . . . . ?
C28_11 N29_11 C30_11 C31_11 0(2) . . . . ?
Pd6_101 N29_11 C30_11 C31_11 -177.0(19) . . . . ?
N29_11 C30_11 C31_11 C32_11 -1(2) . . . . ?
C30_11 C31_11 C32_11 C27_11 1(2) . . . . ?
C28_11 C27_11 C32_11 C31_11 0.4(17) . . . . ?
B14_11 C27_11 C32_11 C31_11 -178(2) . . . . ?
C6_12 C1_12 C2_12 N3_12 -2.4(19) . . . . ?
B7_12 C1_12 C2_12 N3_12 175(2) . . . . ?
C1_12 C2_12 N3_12 C4_12 1(2) . . . . ?
C1_12 C2_12 N3_12 Pd2_101 -174.6(18) . . . . ?
C2_12 N3_12 C4_12 C5_12 2(2) . . . . ?
Pd2_101 N3_12 C4_12 C5_12 176.9(19) . . . . ?
N3_12 C4_12 C5_12 C6_12 -2(2) . . . . ?
C4_12 C5_12 C6_12 C1_12 0(2) . . . . ?
C2_12 C1_12 C6_12 C5_12 2.0(17) . . . . ?
B7_12 C1_12 C6_12 C5_12 -175(2) . . . . ?
C2_12 C1_12 B7_12 O21_12 118(2) . . . . ?
C6_12 C1_12 B7_12 O21_12 -65(2) . . . . ?
C2_12 C1_12 B7_12 O15_12 -3(2) . . . . ?
C6_12 C1_12 B7_12 O15_12 174(2) . . . . ?
C2_12 C1_12 B7_12 O8_12 -121(2) . . . . ?
C6_12 C1_12 B7_12 O8_12 56(2) . . . . ?
O21_12 B7_12 O8_12 N9_12 -72(3) . . . . ?
O15_12 B7_12 O8_12 N9_12 54(3) . . . . ?
C1_12 B7_12 O8_12 N9_12 169(2) . . . . ?
B7_12 O8_12 N9_12 C10_12 -163(2) . . . . ?
B7_12 O8_12 N9_12 Fe12_102 17(3) . . . . ?
O8_12 N9_12 C10_12 C11_12 178(2) . . . . ?
Fe12_102 N9_12 C10_12 C11_12 -3(2) . . . . ?
O8_12 N9_12 C10_12 C10A_12 0(2) . . . . ?
Fe12_102 N9_12 C10_12 C10A_12 179(2) . . . . ?
N9_12 C10_12 C11_12 N12_12 -1(2) . . . . ?
C10A_12 C10_12 C11_12 N12_12 178(2) . . . . ?
N9_12 C10_12 C11_12 C11A_12 178(2) . . . . ?
C10A_12 C10_12 C11_12 C11A_12 -4(3) . . . . ?
C10_12 C11_12 N12_12 O13_12 175(2) . . . . ?
C11A_12 C11_12 N12_12 O13_12 -4(2) . . . . ?
C10_12 C11_12 N12_12 Fe12_102 4(2) . . . . ?
C11A_12 C11_12 N12_12 Fe12_102 -175(2) . . . . ?
C11_12 N12_12 O13_12 B14_12 -158(2) . . . . ?
Fe12_102 N12_12 O13_12 B14_12 13(3) . . . . ?
N12_12 O13_12 B14_12 O26_12 54(3) . . . . ?
N12_12 O13_12 B14_12 O20_12 -68(3) . . . . ?
N12_12 O13_12 B14_12 C27_12 169(2) . . . . ?
O21_12 B7_12 O15_12 N16_12 52(3) . . . . ?
O8_12 B7_12 O15_12 N16_12 -74(3) . . . . ?
C1_12 B7_12 O15_12 N16_12 170(2) . . . . ?
B7_12 O15_12 N16_12 C17_12 -155(2) . . . . ?
B7_12 O15_12 N16_12 Fe12_102 17(3) . . . . ?
O15_12 N16_12 C17_12 C18_12 178(2) . . . . ?
Fe12_102 N16_12 C17_12 C18_12 5(2) . . . . ?
O15_12 N16_12 C17_12 C17A_12 -2(2) . . . . ?
Fe12_102 N16_12 C17_12 C17A_12 -174(2) . . . . ?
N16_12 C17_12 C18_12 N19_12 -3(2) . . . . ?
C17A_12 C17_12 C18_12 N19_12 177(2) . . . . ?
N16_12 C17_12 C18_12 C18A_12 176(2) . . . . ?
C17A_12 C17_12 C18_12 C18A_12 -5(3) . . . . ?
C17_12 C18_12 N19_12 O20_12 178(2) . . . . ?
C18A_12 C18_12 N19_12 O20_12 -1(2) . . . . ?
C17_12 C18_12 N19_12 Fe12_102 -1(2) . . . . ?
C18A_12 C18_12 N19_12 Fe12_102 -180(2) . . . . ?
N12_12 Fe12_102 N19_12 C18_12 126(2) . . . . ?
N25_12 Fe12_102 N19_12 C18_12 -149(2) . . . . ?
N16_12 Fe12_102 N19_12 C18_12 2.6(19) . . . . ?
N22_12 Fe12_102 N19_12 C18_12 -74(2) . . . . ?
N9_12 Fe12_102 N19_12 C18_12 63(3) . . . . ?
N12_12 Fe12_102 N19_12 O20_12 -53(2) . . . . ?
N25_12 Fe12_102 N19_12 O20_12 33(2) . . . . ?
N16_12 Fe12_102 N19_12 O20_12 -176(2) . . . . ?
N22_12 Fe12_102 N19_12 O20_12 107(2) . . . . ?
N9_12 Fe12_102 N19_12 O20_12 -116(2) . . . . ?
C18_12 N19_12 O20_12 B14_12 -163(2) . . . . ?
Fe12_102 N19_12 O20_12 B14_12 16(3) . . . . ?
O26_12 B14_12 O20_12 N19_12 -71(3) . . . . ?
O13_12 B14_12 O20_12 N19_12 52(3) . . . . ?
C27_12 B14_12 O20_12 N19_12 173(2) . . . . ?
O15_12 B7_12 O21_12 N22_12 -74(3) . . . . ?
O8_12 B7_12 O21_12 N22_12 51(3) . . . . ?
C1_12 B7_12 O21_12 N22_12 170(2) . . . . ?
B7_12 O21_12 N22_12 C23_12 -150(2) . . . . ?
B7_12 O21_12 N22_12 Fe12_102 20(3) . . . . ?
O21_12 N22_12 C23_12 C24_12 -176(2) . . . . ?
Fe12_102 N22_12 C23_12 C24_12 13(2) . . . . ?
O21_12 N22_12 C23_12 C23A_12 3(2) . . . . ?
Fe12_102 N22_12 C23_12 C23A_12 -168(2) . . . . ?
N22_12 C23_12 C24_12 N25_12 -11(2) . . . . ?
C23A_12 C23_12 C24_12 N25_12 169(2) . . . . ?
N22_12 C23_12 C24_12 C24A_12 169(2) . . . . ?
C23A_12 C23_12 C24_12 C24A_12 -10(3) . . . . ?
C23_12 C24_12 N25_12 O26_12 -178(2) . . . . ?
C24A_12 C24_12 N25_12 O26_12 1(2) . . . . ?
C23_12 C24_12 N25_12 Fe12_102 4(2) . . . . ?
C24A_12 C24_12 N25_12 Fe12_102 -176(2) . . . . ?
C24_12 N25_12 O26_12 B14_12 -164(2) . . . . ?
Fe12_102 N25_12 O26_12 B14_12 13(3) . . . . ?
O13_12 B14_12 O26_12 N25_12 -69(3) . . . . ?
O20_12 B14_12 O26_12 N25_12 54(3) . . . . ?
C27_12 B14_12 O26_12 N25_12 175(2) . . . . ?
O26_12 B14_12 C27_12 C28_12 -59(2) . . . . ?
O13_12 B14_12 C27_12 C28_12 -177(2) . . . . ?
O20_12 B14_12 C27_12 C28_12 61(2) . . . . ?
O26_12 B14_12 C27_12 C32_12 123(2) . . . . ?
O13_12 B14_12 C27_12 C32_12 5(3) . . . . ?
O20_12 B14_12 C27_12 C32_12 -118(2) . . . . ?
C32_12 C27_12 C28_12 N29_12 0.0(19) . . . . ?
B14_12 C27_12 C28_12 N29_12 -179(2) . . . . ?
C27_12 C28_12 N29_12 C30_12 1(2) . . . . ?
C27_12 C28_12 N29_12 Pd6_101 -176.0(18) . . . . ?
C28_12 N29_12 C30_12 C31_12 -1(2) . . . . ?
Pd6_101 N29_12 C30_12 C31_12 176.0(19) . . . . ?
N29_12 C30_12 C31_12 C32_12 0(2) . . . . ?
C30_12 C31_12 C32_12 C27_12 1(2) . . . . ?
C28_12 C27_12 C32_12 C31_12 -1.1(18) . . . . ?
B14_12 C27_12 C32_12 C31_12 178(2) . . . . ?
C20_51 B1_51 C2_51 C7_51 -143.8(18) . . . . ?
C14_51 B1_51 C2_51 C7_51 96.0(18) . . . . ?
C8_51 B1_51 C2_51 C7_51 -23(2) . . . . ?
C20_51 B1_51 C2_51 C3_51 36(2) . . . . ?
C14_51 B1_51 C2_51 C3_51 -84.3(19) . . . . ?
C8_51 B1_51 C2_51 C3_51 156.9(17) . . . . ?
C3_51 C2_51 C7_51 C6_51 0.2(18) . . . . ?
B1_51 C2_51 C7_51 C6_51 180(2) . . . . ?
C7_51 C2_51 C3_51 C4_51 -0.3(18) . . . . ?
B1_51 C2_51 C3_51 C4_51 -180(2) . . . . ?
C2_51 C7_51 C6_51 C5_51 0(2) . . . . ?
C2_51 C3_51 C4_51 C5_51 0(2) . . . . ?
C3_51 C4_51 C5_51 C6_51 0(2) . . . . ?
C7_51 C6_51 C5_51 C4_51 0(2) . . . . ?
C2_51 B1_51 C8_51 C13_51 131.6(18) . . . . ?
C20_51 B1_51 C8_51 C13_51 -106.1(18) . . . . ?
C14_51 B1_51 C8_51 C13_51 12.0(19) . . . . ?
C2_51 B1_51 C8_51 C9_51 -53.5(19) . . . . ?
C20_51 B1_51 C8_51 C9_51 68.7(19) . . . . ?
C14_51 B1_51 C8_51 C9_51 -173.1(17) . . . . ?
C13_51 C8_51 C9_51 C10_51 0.9(18) . . . . ?
B1_51 C8_51 C9_51 C10_51 -174(2) . . . . ?
C8_51 C9_51 C10_51 C11_51 0(2) . . . . ?
C9_51 C10_51 C11_51 C12_51 0(2) . . . . ?
C10_51 C11_51 C12_51 C13_51 0(2) . . . . ?
C11_51 C12_51 C13_51 C8_51 2(2) . . . . ?
C9_51 C8_51 C13_51 C12_51 -1.6(18) . . . . ?
B1_51 C8_51 C13_51 C12_51 174(2) . . . . ?
C2_51 B1_51 C14_51 C19_51 160.3(17) . . . . ?
C20_51 B1_51 C14_51 C19_51 38(2) . . . . ?
C8_51 B1_51 C14_51 C19_51 -80.4(19) . . . . ?
C2_51 B1_51 C14_51 C15_51 -24(2) . . . . ?
C20_51 B1_51 C14_51 C15_51 -145.8(17) . . . . ?
C8_51 B1_51 C14_51 C15_51 95.5(18) . . . . ?
C15_51 C14_51 C19_51 C18_51 -1.8(18) . . . . ?
B1_51 C14_51 C19_51 C18_51 174(2) . . . . ?
C19_51 C14_51 C15_51 C16_51 0.9(18) . . . . ?
B1_51 C14_51 C15_51 C16_51 -175(2) . . . . ?
C14_51 C19_51 C18_51 C17_51 2(2) . . . . ?
C14_51 C15_51 C16_51 C17_51 0(2) . . . . ?
C15_51 C16_51 C17_51 C18_51 0(2) . . . . ?
C19_51 C18_51 C17_51 C16_51 -1(2) . . . . ?
C2_51 B1_51 C20_51 C25_51 102(2) . . . . ?
C14_51 B1_51 C20_51 C25_51 -137(2) . . . . ?
C8_51 B1_51 C20_51 C25_51 -19(2) . . . . ?
C2_51 B1_51 C20_51 C21_51 -78(2) . . . . ?
C14_51 B1_51 C20_51 C21_51 43(2) . . . . ?
C8_51 B1_51 C20_51 C21_51 161.5(19) . . . . ?
C21_51 C20_51 C25_51 C24_51 1.5(19) . . . . ?
B1_51 C20_51 C25_51 C24_51 -178(2) . . . . ?
C25_51 C20_51 C21_51 C22_51 -1.0(19) . . . . ?
B1_51 C20_51 C21_51 C22_51 179(2) . . . . ?
C20_51 C25_51 C24_51 C23_51 -1(2) . . . . ?
C20_51 C21_51 C22_51 C23_51 0(2) . . . . ?
C21_51 C22_51 C23_51 C24_51 0(2) . . . . ?
C25_51 C24_51 C23_51 C22_51 0(2) . . . . ?
C6_21 C1_21 C2_21 N3_21 0.8(18) . . . . ?
B7_21 C1_21 C2_21 N3_21 -178(2) . . . . ?
C1_21 C2_21 N3_21 C4_21 -1(2) . . . . ?
C1_21 C2_21 N3_21 Pd21_201 -175.7(16) . . . . ?
C2_21 N3_21 C4_21 C5_21 0(2) . . . . ?
Pd21_201 N3_21 C4_21 C5_21 175.1(18) . . . . ?
N3_21 C4_21 C5_21 C6_21 0(2) . . . . ?
C4_21 C5_21 C6_21 C1_21 1(2) . . . . ?
C2_21 C1_21 C6_21 C5_21 -0.7(17) . . . . ?
B7_21 C1_21 C6_21 C5_21 177.8(19) . . . . ?
C2_21 C1_21 B7_21 O21_21 -99(2) . . . . ?
C6_21 C1_21 B7_21 O21_21 83(2) . . . . ?
C2_21 C1_21 B7_21 O15_21 21(2) . . . . ?
C6_21 C1_21 B7_21 O15_21 -157.8(17) . . . . ?
C2_21 C1_21 B7_21 O8_21 136.6(18) . . . . ?
C6_21 C1_21 B7_21 O8_21 -42(2) . . . . ?
O21_21 B7_21 O8_21 N9_21 69(2) . . . . ?
O15_21 B7_21 O8_21 N9_21 -55(2) . . . . ?
C1_21 B7_21 O8_21 N9_21 -169.6(16) . . . . ?
B7_21 O8_21 N9_21 C10_21 154.3(19) . . . . ?
B7_21 O8_21 N9_21 Fe21_202 -14(3) . . . . ?
O8_21 N9_21 C10_21 C11_21 -174.3(19) . . . . ?
Fe21_202 N9_21 C10_21 C11_21 -5.1(19) . . . . ?
O8_21 N9_21 C10_21 C10A_21 3(2) . . . . ?
Fe21_202 N9_21 C10_21 C10A_21 171.8(19) . . . . ?
N9_21 C10_21 C11_21 N12_21 4(2) . . . . ?
C10A_21 C10_21 C11_21 N12_21 -173.4(19) . . . . ?
N9_21 C10_21 C11_21 C11A_21 -176(2) . . . . ?
C10A_21 C10_21 C11_21 C11A_21 7(2) . . . . ?
C10_21 C11_21 N12_21 O13_21 -176(2) . . . . ?
C11A_21 C11_21 N12_21 O13_21 3(2) . . . . ?
C10_21 C11_21 N12_21 Fe21_202 -0.6(19) . . . . ?
C11A_21 C11_21 N12_21 Fe21_202 178.6(19) . . . . ?
C11_21 N12_21 O13_21 B14_21 160(2) . . . . ?
Fe21_202 N12_21 O13_21 B14_21 -15(3) . . . . ?
N12_21 O13_21 B14_21 O20_21 71(2) . . . . ?
N12_21 O13_21 B14_21 O26_21 -54(2) . . . . ?
N12_21 O13_21 B14_21 C27_21 -167.5(18) . . . . ?
O21_21 B7_21 O15_21 N16_21 -51(2) . . . . ?
O8_21 B7_21 O15_21 N16_21 75(2) . . . . ?
C1_21 B7_21 O15_21 N16_21 -170.6(17) . . . . ?
B7_21 O15_21 N16_21 C17_21 151.0(19) . . . . ?
B7_21 O15_21 N16_21 Fe21_202 -21(3) . . . . ?
O15_21 N16_21 C17_21 C18_21 -178.9(19) . . . . ?
Fe21_202 N16_21 C17_21 C18_21 -6.8(19) . . . . ?
O15_21 N16_21 C17_21 C17A_21 1(2) . . . . ?
Fe21_202 N16_21 C17_21 C17A_21 173.3(19) . . . . ?
N16_21 C17_21 C18_21 N19_21 7(2) . . . . ?
C17A_21 C17_21 C18_21 N19_21 -173(2) . . . . ?
N16_21 C17_21 C18_21 C18A_21 -173(2) . . . . ?
C17A_21 C17_21 C18_21 C18A_21 6(2) . . . . ?
C17_21 C18_21 N19_21 O20_21 -178.1(19) . . . . ?
C18A_21 C18_21 N19_21 O20_21 2(2) . . . . ?
C17_21 C18_21 N19_21 Fe21_202 -3(2) . . . . ?
C18A_21 C18_21 N19_21 Fe21_202 177(2) . . . . ?
C18_21 N19_21 O20_21 B14_21 157(2) . . . . ?
Fe21_202 N19_21 O20_21 B14_21 -17(3) . . . . ?
O13_21 B14_21 O20_21 N19_21 -53(2) . . . . ?
O26_21 B14_21 O20_21 N19_21 71(2) . . . . ?
C27_21 B14_21 O20_21 N19_21 -173.8(17) . . . . ?
O15_21 B7_21 O21_21 N22_21 75(2) . . . . ?
O8_21 B7_21 O21_21 N22_21 -47(2) . . . . ?
C1_21 B7_21 O21_21 N22_21 -167.4(16) . . . . ?
B7_21 O21_21 N22_21 C23_21 158.8(19) . . . . ?
B7_21 O21_21 N22_21 Fe21_202 -23(2) . . . . ?
O21_21 N22_21 C23_21 C24_21 -179.3(19) . . . . ?
Fe21_202 N22_21 C23_21 C24_21 2.2(19) . . . . ?
O21_21 N22_21 C23_21 C23A_21 1(2) . . . . ?
Fe21_202 N22_21 C23_21 C23A_21 -178(2) . . . . ?
N22_21 C23_21 C24_21 N25_21 1(2) . . . . ?
C23A_21 C23_21 C24_21 N25_21 -179(2) . . . . ?
N22_21 C23_21 C24_21 C24A_21 -177(2) . . . . ?
C23A_21 C23_21 C24_21 C24A_21 3(2) . . . . ?
C23_21 C24_21 N25_21 O26_21 -176(2) . . . . ?
C24A_21 C24_21 N25_21 O26_21 2(2) . . . . ?
C23_21 C24_21 N25_21 Fe21_202 -4(2) . . . . ?
C24A_21 C24_21 N25_21 Fe21_202 174(2) . . . . ?
C24_21 N25_21 O26_21 B14_21 152(2) . . . . ?
Fe21_202 N25_21 O26_21 B14_21 -19(3) . . . . ?
O20_21 B14_21 O26_21 N25_21 -52(2) . . . . ?
O13_21 B14_21 O26_21 N25_21 75(2) . . . . ?
C27_21 B14_21 O26_21 N25_21 -169.4(17) . . . . ?
O20_21 B14_21 C27_21 C28_21 -79(2) . . . . ?
O13_21 B14_21 C27_21 C28_21 157.7(19) . . . . ?
O26_21 B14_21 C27_21 C28_21 41(2) . . . . ?
O20_21 B14_21 C27_21 C32_21 104(2) . . . . ?
O13_21 B14_21 C27_21 C32_21 -20(2) . . . . ?
O26_21 B14_21 C27_21 C32_21 -137.1(19) . . . . ?
C32_21 C27_21 C28_21 N29_21 1.8(19) . . . . ?
B14_21 C27_21 C28_21 N29_21 -176(2) . . . . ?
C27_21 C28_21 N29_21 C30_21 -1(2) . . . . ?
C27_21 C28_21 N29_21 Pd22_201 179.7(18) . . . . ?
C28_21 N29_21 C30_21 C31_21 -1(2) . . . . ?
Pd22_201 N29_21 C30_21 C31_21 178.2(19) . . . . ?
N29_21 C30_21 C31_21 C32_21 2(2) . . . . ?
C30_21 C31_21 C32_21 C27_21 -1(2) . . . . ?
C28_21 C27_21 C32_21 C31_21 -0.9(18) . . . . ?
B14_21 C27_21 C32_21 C31_21 177(2) . . . . ?
C6_22 C1_22 C2_22 N3_22 0.4(19) . . . . ?
B7_22 C1_22 C2_22 N3_22 -178(2) . . . . ?
C1_22 C2_22 N3_22 C4_22 -1(2) . . . . ?
C1_22 C2_22 N3_22 Pd22_201 -177.1(17) . . . . ?
C2_22 N3_22 C4_22 C5_22 2(2) . . . . ?
Pd22_201 N3_22 C4_22 C5_22 177.2(18) . . . . ?
N3_22 C4_22 C5_22 C6_22 -1(2) . . . . ?
C4_22 C5_22 C6_22 C1_22 0(2) . . . . ?
C2_22 C1_22 C6_22 C5_22 0.5(17) . . . . ?
B7_22 C1_22 C6_22 C5_22 179(2) . . . . ?
C2_22 C1_22 B7_22 O15_22 -97(2) . . . . ?
C6_22 C1_22 B7_22 O15_22 85(2) . . . . ?
C2_22 C1_22 B7_22 O8_22 21(2) . . . . ?
C6_22 C1_22 B7_22 O8_22 -157.7(19) . . . . ?
C2_22 C1_22 B7_22 O21_22 139.7(19) . . . . ?
C6_22 C1_22 B7_22 O21_22 -39(2) . . . . ?
O15_22 B7_22 O8_22 N9_22 -57(2) . . . . ?
O21_22 B7_22 O8_22 N9_22 70(2) . . . . ?
C1_22 B7_22 O8_22 N9_22 -173.8(18) . . . . ?
B7_22 O8_22 N9_22 C10_22 156(2) . . . . ?
B7_22 O8_22 N9_22 Fe22_202 -13(3) . . . . ?
O8_22 N9_22 C10_22 C11_22 -177(2) . . . . ?
Fe22_202 N9_22 C10_22 C11_22 -7(2) . . . . ?
O8_22 N9_22 C10_22 C10A_22 2(2) . . . . ?
Fe22_202 N9_22 C10_22 C10A_22 172(2) . . . . ?
N9_22 C10_22 C11_22 N12_22 12(2) . . . . ?
C10A_22 C10_22 C11_22 N12_22 -168(2) . . . . ?
N9_22 C10_22 C11_22 C11A_22 -167(2) . . . . ?
C10A_22 C10_22 C11_22 C11A_22 14(3) . . . . ?
C10_22 C11_22 N12_22 O13_22 -175(2) . . . . ?
C11A_22 C11_22 N12_22 O13_22 3(2) . . . . ?
C10_22 C11_22 N12_22 Fe22_202 -10(2) . . . . ?
C11A_22 C11_22 N12_22 Fe22_202 168(2) . . . . ?
C11_22 N12_22 O13_22 B14_22 153(2) . . . . ?
Fe22_202 N12_22 O13_22 B14_22 -10(3) . . . . ?
N12_22 O13_22 B14_22 O26_22 -58(2) . . . . ?
N12_22 O13_22 B14_22 O20_22 68(2) . . . . ?
N12_22 O13_22 B14_22 C27_22 -174.1(18) . . . . ?
O8_22 B7_22 O15_22 N16_22 75(2) . . . . ?
O21_22 B7_22 O15_22 N16_22 -52(2) . . . . ?
C1_22 B7_22 O15_22 N16_22 -170.6(17) . . . . ?
B7_22 O15_22 N16_22 C17_22 155(2) . . . . ?
B7_22 O15_22 N16_22 Fe22_202 -18(3) . . . . ?
O15_22 N16_22 C17_22 C18_22 -177(2) . . . . ?
Fe22_202 N16_22 C17_22 C18_22 -4(2) . . . . ?
O15_22 N16_22 C17_22 C17A_22 3(2) . . . . ?
Fe22_202 N16_22 C17_22 C17A_22 176(2) . . . . ?
N16_22 C17_22 C18_22 N19_22 4(2) . . . . ?
C17A_22 C17_22 C18_22 N19_22 -175(2) . . . . ?
N16_22 C17_22 C18_22 C18A_22 -174(2) . . . . ?
C17A_22 C17_22 C18_22 C18A_22 7(2) . . . . ?
C17_22 C18_22 N19_22 O20_22 -177.6(19) . . . . ?
C18A_22 C18_22 N19_22 O20_22 1(2) . . . . ?
C17_22 C18_22 N19_22 Fe22_202 -3(2) . . . . ?
C18A_22 C18_22 N19_22 Fe22_202 175.2(19) . . . . ?
C18_22 N19_22 O20_22 B14_22 157.5(19) . . . . ?
Fe22_202 N19_22 O20_22 B14_22 -17(3) . . . . ?
O26_22 B14_22 O20_22 N19_22 72(2) . . . . ?
O13_22 B14_22 O20_22 N19_22 -52(2) . . . . ?
C27_22 B14_22 O20_22 N19_22 -169.3(17) . . . . ?
O15_22 B7_22 O21_22 N22_22 71(2) . . . . ?
O8_22 B7_22 O21_22 N22_22 -54(2) . . . . ?
C1_22 B7_22 O21_22 N22_22 -169.2(18) . . . . ?
B7_22 O21_22 N22_22 C23_22 156(2) . . . . ?
B7_22 O21_22 N22_22 Fe22_202 -16(3) . . . . ?
O21_22 N22_22 C23_22 C24_22 -176(2) . . . . ?
Fe22_202 N22_22 C23_22 C24_22 -4(2) . . . . ?
O21_22 N22_22 C23_22 C23A_22 2(2) . . . . ?
Fe22_202 N22_22 C23_22 C23A_22 174(2) . . . . ?
N22_22 C23_22 C24_22 N25_22 5(2) . . . . ?
C23A_22 C23_22 C24_22 N25_22 -173(2) . . . . ?
N22_22 C23_22 C24_22 C24A_22 -173(2) . . . . ?
C23A_22 C23_22 C24_22 C24A_22 9(3) . . . . ?
C23_22 C24_22 N25_22 O26_22 -175(2) . . . . ?
C24A_22 C24_22 N25_22 O26_22 3(2) . . . . ?
C23_22 C24_22 N25_22 Fe22_202 -4(2) . . . . ?
C24A_22 C24_22 N25_22 Fe22_202 174(2) . . . . ?
C24_22 N25_22 O26_22 B14_22 157(2) . . . . ?
Fe22_202 N25_22 O26_22 B14_22 -14(3) . . . . ?
O20_22 B14_22 O26_22 N25_22 -54(2) . . . . ?
O13_22 B14_22 O26_22 N25_22 71(2) . . . . ?
C27_22 B14_22 O26_22 N25_22 -173.5(18) . . . . ?
O26_22 B14_22 C27_22 C28_22 165.0(19) . . . . ?
O20_22 B14_22 C27_22 C28_22 44(2) . . . . ?
O13_22 B14_22 C27_22 C28_22 -78(2) . . . . ?
O26_22 B14_22 C27_22 C32_22 -11(2) . . . . ?
O20_22 B14_22 C27_22 C32_22 -132(2) . . . . ?
O13_22 B14_22 C27_22 C32_22 107(2) . . . . ?
C32_22 C27_22 C28_22 N29_22 2.3(19) . . . . ?
B14_22 C27_22 C28_22 N29_22 -174(2) . . . . ?
C27_22 C28_22 N29_22 C30_22 -2(2) . . . . ?
C27_22 C28_22 N29_22 Pd23_201 174.7(18) . . . . ?
C28_22 N29_22 C30_22 C31_22 1(2) . . . . ?
Pd23_201 N29_22 C30_22 C31_22 -176(2) . . . . ?
N29_22 C30_22 C31_22 C32_22 1(2) . . . . ?
C30_22 C31_22 C32_22 C27_22 -1(2) . . . . ?
C28_22 C27_22 C32_22 C31_22 -0.5(17) . . . . ?
B14_22 C27_22 C32_22 C31_22 176(2) . . . . ?
C6_23 C1_23 C2_23 N3_23 1.0(19) . . . . ?
B7_23 C1_23 C2_23 N3_23 -179(2) . . . . ?
C1_23 C2_23 N3_23 C4_23 -1(2) . . . . ?
C1_23 C2_23 N3_23 Pd23_201 -174.2(19) . . . . ?
C2_23 N3_23 C4_23 C5_23 -1(2) . . . . ?
Pd23_201 N3_23 C4_23 C5_23 173(2) . . . . ?
N3_23 C4_23 C5_23 C6_23 2(2) . . . . ?
C4_23 C5_23 C6_23 C1_23 -1(2) . . . . ?
C2_23 C1_23 C6_23 C5_23 0.2(18) . . . . ?
B7_23 C1_23 C6_23 C5_23 -179(2) . . . . ?
C2_23 C1_23 B7_23 O8_23 22(3) . . . . ?
C6_23 C1_23 B7_23 O8_23 -158(2) . . . . ?
C2_23 C1_23 B7_23 O15_23 -96(2) . . . . ?
C6_23 C1_23 B7_23 O15_23 84(2) . . . . ?
C2_23 C1_23 B7_23 O21_23 143(2) . . . . ?
C6_23 C1_23 B7_23 O21_23 -38(2) . . . . ?
O15_23 B7_23 O8_23 N9_23 -53(3) . . . . ?
O21_23 B7_23 O8_23 N9_23 73(3) . . . . ?
C1_23 B7_23 O8_23 N9_23 -169.7(19) . . . . ?
B7_23 O8_23 N9_23 C10_23 162(2) . . . . ?
B7_23 O8_23 N9_23 Fe23_202 -19(3) . . . . ?
O8_23 N9_23 C10_23 C11_23 -180(2) . . . . ?
Fe23_202 N9_23 C10_23 C11_23 1(2) . . . . ?
O8_23 N9_23 C10_23 C10A_23 0(2) . . . . ?
Fe23_202 N9_23 C10_23 C10A_23 -179(2) . . . . ?
N9_23 C10_23 C11_23 N12_23 6(2) . . . . ?
C10A_23 C10_23 C11_23 N12_23 -173(2) . . . . ?
N9_23 C10_23 C11_23 C11A_23 -171(2) . . . . ?
C10A_23 C10_23 C11_23 C11A_23 9(3) . . . . ?
C10_23 C11_23 N12_23 O13_23 -175(2) . . . . ?
C11A_23 C11_23 N12_23 O13_23 2(2) . . . . ?
C10_23 C11_23 N12_23 Fe23_202 -10(2) . . . . ?
C11A_23 C11_23 N12_23 Fe23_202 167(2) . . . . ?
C11_23 N12_23 O13_23 B14_23 149(2) . . . . ?
Fe23_202 N12_23 O13_23 B14_23 -15(3) . . . . ?
N12_23 O13_23 B14_23 O20_23 70(2) . . . . ?
N12_23 O13_23 B14_23 O26_23 -54(3) . . . . ?
N12_23 O13_23 B14_23 C27_23 -174.4(19) . . . . ?
O8_23 B7_23 O15_23 N16_23 74(2) . . . . ?
O21_23 B7_23 O15_23 N16_23 -50(3) . . . . ?
C1_23 B7_23 O15_23 N16_23 -166.3(19) . . . . ?
B7_23 O15_23 N16_23 C17_23 155(2) . . . . ?
B7_23 O15_23 N16_23 Fe23_202 -21(3) . . . . ?
O15_23 N16_23 C17_23 C18_23 -178(2) . . . . ?
Fe23_202 N16_23 C17_23 C18_23 -3(2) . . . . ?
O15_23 N16_23 C17_23 C17A_23 1(2) . . . . ?
Fe23_202 N16_23 C17_23 C17A_23 177(2) . . . . ?
N16_23 C17_23 C18_23 N19_23 6(2) . . . . ?
C17A_23 C17_23 C18_23 N19_23 -173(2) . . . . ?
N16_23 C17_23 C18_23 C18A_23 -172(2) . . . . ?
C17A_23 C17_23 C18_23 C18A_23 8(3) . . . . ?
C17_23 C18_23 N19_23 O20_23 -176(2) . . . . ?
C18A_23 C18_23 N19_23 O20_23 2(2) . . . . ?
C17_23 C18_23 N19_23 Fe23_202 -7(2) . . . . ?
C18A_23 C18_23 N19_23 Fe23_202 172(2) . . . . ?
C18_23 N19_23 O20_23 B14_23 153(2) . . . . ?
Fe23_202 N19_23 O20_23 B14_23 -16(3) . . . . ?
O26_23 B14_23 O20_23 N19_23 72(2) . . . . ?
O13_23 B14_23 O20_23 N19_23 -52(2) . . . . ?
C27_23 B14_23 O20_23 N19_23 -167.9(18) . . . . ?
O8_23 B7_23 O21_23 N22_23 -50(3) . . . . ?
O15_23 B7_23 O21_23 N22_23 73(2) . . . . ?
C1_23 B7_23 O21_23 N22_23 -169.9(19) . . . . ?
B7_23 O21_23 N22_23 C23_23 149(2) . . . . ?
B7_23 O21_23 N22_23 Fe23_202 -21(3) . . . . ?
O21_23 N22_23 C23_23 C24_23 -178(2) . . . . ?
Fe23_202 N22_23 C23_23 C24_23 -8(2) . . . . ?
O21_23 N22_23 C23_23 C23A_23 1(2) . . . . ?
Fe23_202 N22_23 C23_23 C23A_23 171(2) . . . . ?
N22_23 C23_23 C24_23 N25_23 5(2) . . . . ?
C23A_23 C23_23 C24_23 N25_23 -175(2) . . . . ?
N22_23 C23_23 C24_23 C24A_23 -174(2) . . . . ?
C23A_23 C23_23 C24_23 C24A_23 6(3) . . . . ?
C23_23 C24_23 N25_23 O26_23 -175(2) . . . . ?
C24A_23 C24_23 N25_23 O26_23 4(2) . . . . ?
C23_23 C24_23 N25_23 Fe23_202 1(2) . . . . ?
C24A_23 C24_23 N25_23 Fe23_202 -180(2) . . . . ?
C24_23 N25_23 O26_23 B14_23 162(2) . . . . ?
Fe23_202 N25_23 O26_23 B14_23 -14(3) . . . . ?
O20_23 B14_23 O26_23 N25_23 -54(3) . . . . ?
O13_23 B14_23 O26_23 N25_23 70(2) . . . . ?
C27_23 B14_23 O26_23 N25_23 -171.9(18) . . . . ?
O20_23 B14_23 C27_23 C28_23 31(2) . . . . ?
O26_23 B14_23 C27_23 C28_23 151.6(19) . . . . ?
O13_23 B14_23 C27_23 C28_23 -88(2) . . . . ?
O20_23 B14_23 C27_23 C32_23 -147.0(19) . . . . ?
O26_23 B14_23 C27_23 C32_23 -26(2) . . . . ?
O13_23 B14_23 C27_23 C32_23 95(2) . . . . ?
C32_23 C27_23 C28_23 N29_23 1.9(19) . . . . ?
B14_23 C27_23 C28_23 N29_23 -176(2) . . . . ?
C27_23 C28_23 N29_23 C30_23 -1(2) . . . . ?
C27_23 C28_23 N29_23 Pd24_201 179.4(18) . . . . ?
C28_23 N29_23 C30_23 C31_23 0(2) . . . . ?
Pd24_201 N29_23 C30_23 C31_23 180(2) . . . . ?
N29_23 C30_23 C31_23 C32_23 0(2) . . . . ?
C30_23 C31_23 C32_23 C27_23 1(2) . . . . ?
C28_23 C27_23 C32_23 C31_23 -2.0(18) . . . . ?
B14_23 C27_23 C32_23 C31_23 176(2) . . . . ?
C6_24 C1_24 C2_24 N3_24 1.0(18) . . . . ?
B7_24 C1_24 C2_24 N3_24 -177.5(19) . . . . ?
C1_24 C2_24 N3_24 C4_24 1(2) . . . . ?
C1_24 C2_24 N3_24 Pd21_201 176.6(16) . . . . ?
C2_24 N3_24 C4_24 C5_24 -2(2) . . . . ?
Pd21_201 N3_24 C4_24 C5_24 -177.7(17) . . . . ?
N3_24 C4_24 C5_24 C6_24 1(2) . . . . ?
C4_24 C5_24 C6_24 C1_24 1.0(19) . . . . ?
C2_24 C1_24 C6_24 C5_24 -2.0(17) . . . . ?
B7_24 C1_24 C6_24 C5_24 176.4(19) . . . . ?
C2_24 C1_24 B7_24 O21_24 -82(2) . . . . ?
C6_24 C1_24 B7_24 O21_24 100.1(19) . . . . ?
C2_24 C1_24 B7_24 O8_24 158.8(18) . . . . ?
C6_24 C1_24 B7_24 O8_24 -20(2) . . . . ?
C2_24 C1_24 B7_24 O15_24 41(2) . . . . ?
C6_24 C1_24 B7_24 O15_24 -137.4(18) . . . . ?
O21_24 B7_24 O8_24 N9_24 74(2) . . . . ?
O15_24 B7_24 O8_24 N9_24 -54(2) . . . . ?
C1_24 B7_24 O8_24 N9_24 -169.4(16) . . . . ?
B7_24 O8_24 N9_24 C10_24 156.4(19) . . . . ?
B7_24 O8_24 N9_24 Fe24_202 -15(3) . . . . ?
O8_24 N9_24 C10_24 C11_24 -176.1(19) . . . . ?
Fe24_202 N9_24 C10_24 C11_24 -4.1(19) . . . . ?
O8_24 N9_24 C10_24 C10A_24 3(2) . . . . ?
Fe24_202 N9_24 C10_24 C10A_24 174.7(19) . . . . ?
N9_24 C10_24 C11_24 N12_24 4(2) . . . . ?
C10A_24 C10_24 C11_24 N12_24 -175(2) . . . . ?
N9_24 C10_24 C11_24 C11A_24 -175(2) . . . . ?
C10A_24 C10_24 C11_24 C11A_24 6(2) . . . . ?
C10_24 C11_24 N12_24 O13_24 -176(2) . . . . ?
C11A_24 C11_24 N12_24 O13_24 2(2) . . . . ?
C10_24 C11_24 N12_24 Fe24_202 -1.8(19) . . . . ?
C11A_24 C11_24 N12_24 Fe24_202 177(2) . . . . ?
C11_24 N12_24 O13_24 B14_24 157(2) . . . . ?
Fe24_202 N12_24 O13_24 B14_24 -17(3) . . . . ?
N12_24 O13_24 B14_24 O26_24 -54(2) . . . . ?
N12_24 O13_24 B14_24 O20_24 71(2) . . . . ?
N12_24 O13_24 B14_24 C27_24 -170.5(18) . . . . ?
O21_24 B7_24 O15_24 N16_24 -49(2) . . . . ?
O8_24 B7_24 O15_24 N16_24 76(2) . . . . ?
C1_24 B7_24 O15_24 N16_24 -165.9(17) . . . . ?
B7_24 O15_24 N16_24 C17_24 155.4(19) . . . . ?
B7_24 O15_24 N16_24 Fe24_202 -23(3) . . . . ?
O15_24 N16_24 C17_24 C18_24 178.9(19) . . . . ?
Fe24_202 N16_24 C17_24 C18_24 -3.1(19) . . . . ?
O15_24 N16_24 C17_24 C17A_24 -1(2) . . . . ?
Fe24_202 N16_24 C17_24 C17A_24 177.5(19) . . . . ?
N16_24 C17_24 C18_24 N19_24 5(2) . . . . ?
C17A_24 C17_24 C18_24 N19_24 -176(2) . . . . ?
N16_24 C17_24 C18_24 C18A_24 -176(2) . . . . ?
C17A_24 C17_24 C18_24 C18A_24 4(3) . . . . ?
C17_24 C18_24 N19_24 O20_24 179(2) . . . . ?
C18A_24 C18_24 N19_24 O20_24 0(2) . . . . ?
C17_24 C18_24 N19_24 Fe24_202 -5(2) . . . . ?
C18A_24 C18_24 N19_24 Fe24_202 176(2) . . . . ?
C18_24 N19_24 O20_24 B14_24 156(2) . . . . ?
Fe24_202 N19_24 O20_24 B14_24 -20(3) . . . . ?
O26_24 B14_24 O20_24 N19_24 74(2) . . . . ?
O13_24 B14_24 O20_24 N19_24 -51(3) . . . . ?
C27_24 B14_24 O20_24 N19_24 -168.3(18) . . . . ?
O8_24 B7_24 O21_24 N22_24 -56(2) . . . . ?
O15_24 B7_24 O21_24 N22_24 68(2) . . . . ?
C1_24 B7_24 O21_24 N22_24 -175.4(17) . . . . ?
B7_24 O21_24 N22_24 C23_24 162.3(19) . . . . ?
B7_24 O21_24 N22_24 Fe24_202 -14(3) . . . . ?
O21_24 N22_24 C23_24 C24_24 -177(2) . . . . ?
Fe24_202 N22_24 C23_24 C24_24 -1(2) . . . . ?
O21_24 N22_24 C23_24 C23A_24 3(2) . . . . ?
Fe24_202 N22_24 C23_24 C23A_24 179(2) . . . . ?
N22_24 C23_24 C24_24 N25_24 8(2) . . . . ?
C23A_24 C23_24 C24_24 N25_24 -172(2) . . . . ?
N22_24 C23_24 C24_24 C24A_24 -171(2) . . . . ?
C23A_24 C23_24 C24_24 C24A_24 9(3) . . . . ?
C23_24 C24_24 N25_24 O26_24 -178(2) . . . . ?
C24A_24 C24_24 N25_24 O26_24 1(2) . . . . ?
C23_24 C24_24 N25_24 Fe24_202 -11(2) . . . . ?
C24A_24 C24_24 N25_24 Fe24_202 168(2) . . . . ?
C24_24 N25_24 O26_24 B14_24 149(2) . . . . ?
Fe24_202 N25_24 O26_24 B14_24 -18(3) . . . . ?
O13_24 B14_24 O26_24 N25_24 74(2) . . . . ?
O20_24 B14_24 O26_24 N25_24 -51(2) . . . . ?
C27_24 B14_24 O26_24 N25_24 -170.0(18) . . . . ?
O26_24 B14_24 C27_24 C28_24 11(2) . . . . ?
O13_24 B14_24 C27_24 C28_24 130(2) . . . . ?
O20_24 B14_24 C27_24 C28_24 -110(2) . . . . ?
O26_24 B14_24 C27_24 C32_24 -168(2) . . . . ?
O13_24 B14_24 C27_24 C32_24 -49(2) . . . . ?
O20_24 B14_24 C27_24 C32_24 71(2) . . . . ?
C32_24 C27_24 C28_24 N29_24 1.7(19) . . . . ?
B14_24 C27_24 C28_24 N29_24 -177(2) . . . . ?
C27_24 C28_24 N29_24 C30_24 -1(2) . . . . ?
C27_24 C28_24 N29_24 Pd24_201 -175.3(18) . . . . ?
C28_24 N29_24 C30_24 C31_24 0(2) . . . . ?
Pd24_201 N29_24 C30_24 C31_24 173.9(19) . . . . ?
N29_24 C30_24 C31_24 C32_24 1(2) . . . . ?
C30_24 C31_24 C32_24 C27_24 0(2) . . . . ?
C28_24 C27_24 C32_24 C31_24 -1.0(18) . . . . ?
B14_24 C27_24 C32_24 C31_24 178(2) . . . . ?
C6_25 C1_25 C2_25 N3_25 -1.6(19) . . . . ?
B7_25 C1_25 C2_25 N3_25 177(2) . . . . ?
C1_25 C2_25 N3_25 C4_25 2(2) . . . . ?
C1_25 C2_25 N3_25 Pd21_201 174.2(17) . . . . ?
C2_25 N3_25 C4_25 C5_25 -1(2) . . . . ?
Pd21_201 N3_25 C4_25 C5_25 -173.9(18) . . . . ?
N3_25 C4_25 C5_25 C6_25 0(2) . . . . ?
C4_25 C5_25 C6_25 C1_25 0(2) . . . . ?
C2_25 C1_25 C6_25 C5_25 0.5(17) . . . . ?
B7_25 C1_25 C6_25 C5_25 -178(2) . . . . ?
C2_25 C1_25 B7_25 O8_25 -1(2) . . . . ?
C6_25 C1_25 B7_25 O8_25 177.2(19) . . . . ?
C2_25 C1_25 B7_25 O15_25 -121.7(19) . . . . ?
C6_25 C1_25 B7_25 O15_25 57(2) . . . . ?
C2_25 C1_25 B7_25 O21_25 120(2) . . . . ?
C6_25 C1_25 B7_25 O21_25 -62(2) . . . . ?
O15_25 B7_25 O8_25 N9_25 -54(2) . . . . ?
O21_25 B7_25 O8_25 N9_25 71(2) . . . . ?
C1_25 B7_25 O8_25 N9_25 -171.9(18) . . . . ?
B7_25 O8_25 N9_25 C10_25 162(2) . . . . ?
B7_25 O8_25 N9_25 Fe25_202 -14(3) . . . . ?
O8_25 N9_25 C10_25 C11_25 -175(2) . . . . ?
Fe25_202 N9_25 C10_25 C11_25 1(2) . . . . ?
O8_25 N9_25 C10_25 C10A_25 4(2) . . . . ?
Fe25_202 N9_25 C10_25 C10A_25 180(2) . . . . ?
N9_25 C10_25 C11_25 N12_25 -1(2) . . . . ?
C10A_25 C10_25 C11_25 N12_25 180(2) . . . . ?
N9_25 C10_25 C11_25 C11A_25 179(2) . . . . ?
C10A_25 C10_25 C11_25 C11A_25 0(3) . . . . ?
C10_25 C11_25 N12_25 O13_25 -179(2) . . . . ?
C11A_25 C11_25 N12_25 O13_25 1(2) . . . . ?
C10_25 C11_25 N12_25 Fe25_202 1(2) . . . . ?
C11A_25 C11_25 N12_25 Fe25_202 -179(2) . . . . ?
C11_25 N12_25 O13_25 B14_25 160(2) . . . . ?
Fe25_202 N12_25 O13_25 B14_25 -20(3) . . . . ?
N12_25 O13_25 B14_25 O20_25 72(3) . . . . ?
N12_25 O13_25 B14_25 O26_25 -48(3) . . . . ?
N12_25 O13_25 B14_25 C27_25 -166(2) . . . . ?
O8_25 B7_25 O15_25 N16_25 71(2) . . . . ?
O21_25 B7_25 O15_25 N16_25 -54(2) . . . . ?
C1_25 B7_25 O15_25 N16_25 -168.9(18) . . . . ?
B7_25 O15_25 N16_25 C17_25 164(2) . . . . ?
B7_25 O15_25 N16_25 Fe25_202 -13(3) . . . . ?
O15_25 N16_25 C17_25 C18_25 -177(2) . . . . ?
Fe25_202 N16_25 C17_25 C18_25 0(2) . . . . ?
O15_25 N16_25 C17_25 C17A_25 1(2) . . . . ?
Fe25_202 N16_25 C17_25 C17A_25 178(2) . . . . ?
N16_25 C17_25 C18_25 N19_25 4(2) . . . . ?
C17A_25 C17_25 C18_25 N19_25 -174(2) . . . . ?
N16_25 C17_25 C18_25 C18A_25 -176(2) . . . . ?
C17A_25 C17_25 C18_25 C18A_25 6(3) . . . . ?
C17_25 C18_25 N19_25 O20_25 -177(2) . . . . ?
C18A_25 C18_25 N19_25 O20_25 3(2) . . . . ?
C17_25 C18_25 N19_25 Fe25_202 -6(2) . . . . ?
C18A_25 C18_25 N19_25 Fe25_202 174(2) . . . . ?
C18_25 N19_25 O20_25 B14_25 153(2) . . . . ?
Fe25_202 N19_25 O20_25 B14_25 -18(3) . . . . ?
O13_25 B14_25 O20_25 N19_25 -51(3) . . . . ?
O26_25 B14_25 O20_25 N19_25 70(3) . . . . ?
C27_25 B14_25 O20_25 N19_25 -170.8(19) . . . . ?
O8_25 B7_25 O21_25 N22_25 -56(2) . . . . ?
O15_25 B7_25 O21_25 N22_25 68(2) . . . . ?
C1_25 B7_25 O21_25 N22_25 -176.6(18) . . . . ?
B7_25 O21_25 N22_25 C23_25 162(2) . . . . ?
B7_25 O21_25 N22_25 Fe25_202 -12(3) . . . . ?
O21_25 N22_25 C23_25 C24_25 -176(2) . . . . ?
Fe25_202 N22_25 C23_25 C24_25 -1(2) . . . . ?
O21_25 N22_25 C23_25 C23A_25 2(2) . . . . ?
Fe25_202 N22_25 C23_25 C23A_25 177(2) . . . . ?
N22_25 C23_25 C24_25 N25_25 4(2) . . . . ?
C23A_25 C23_25 C24_25 N25_25 -175(2) . . . . ?
N22_25 C23_25 C24_25 C24A_25 -177(2) . . . . ?
C23A_25 C23_25 C24_25 C24A_25 5(3) . . . . ?
C23_25 C24_25 N25_25 O26_25 -179(2) . . . . ?
C24A_25 C24_25 N25_25 O26_25 2(2) . . . . ?
C23_25 C24_25 N25_25 Fe25_202 -4(2) . . . . ?
C24A_25 C24_25 N25_25 Fe25_202 176(2) . . . . ?
C24_25 N25_25 O26_25 B14_25 157(2) . . . . ?
Fe25_202 N25_25 O26_25 B14_25 -17(3) . . . . ?
O20_25 B14_25 O26_25 N25_25 -50(3) . . . . ?
O13_25 B14_25 O26_25 N25_25 70(3) . . . . ?
C27_25 B14_25 O26_25 N25_25 -171.6(18) . . . . ?
O20_25 B14_25 C27_25 C28_25 150(2) . . . . ?
O13_25 B14_25 C27_25 C28_25 30(2) . . . . ?
O26_25 B14_25 C27_25 C28_25 -90(2) . . . . ?
O20_25 B14_25 C27_25 C32_25 -28(2) . . . . ?
O13_25 B14_25 C27_25 C32_25 -148(2) . . . . ?
O26_25 B14_25 C27_25 C32_25 92(2) . . . . ?
C32_25 C27_25 C28_25 N29_25 0.0(19) . . . . ?
B14_25 C27_25 C28_25 N29_25 -178(2) . . . . ?
C27_25 C28_25 N29_25 C30_25 0(2) . . . . ?
C27_25 C28_25 N29_25 Pd25_201 -171.1(17) . . . . ?
C28_25 N29_25 C30_25 C31_25 0(2) . . . . ?
Pd25_201 N29_25 C30_25 C31_25 171.6(18) . . . . ?
N29_25 C30_25 C31_25 C32_25 -1(2) . . . . ?
C30_25 C31_25 C32_25 C27_25 1(2) . . . . ?
C28_25 C27_25 C32_25 C31_25 -0.3(18) . . . . ?
B14_25 C27_25 C32_25 C31_25 178(2) . . . . ?
C6_26 C1_26 C2_26 N3_26 0.4(19) . . . . ?
B7_26 C1_26 C2_26 N3_26 -178(2) . . . . ?
C1_26 C2_26 N3_26 C4_26 0(2) . . . . ?
C1_26 C2_26 N3_26 Pd25_201 175.4(19) . . . . ?
C2_26 N3_26 C4_26 C5_26 0(2) . . . . ?
Pd25_201 N3_26 C4_26 C5_26 -176.0(19) . . . . ?
N3_26 C4_26 C5_26 C6_26 0(2) . . . . ?
C4_26 C5_26 C6_26 C1_26 1(2) . . . . ?
C2_26 C1_26 C6_26 C5_26 -0.7(18) . . . . ?
B7_26 C1_26 C6_26 C5_26 178(2) . . . . ?
C2_26 C1_26 B7_26 O8_26 17(3) . . . . ?
C6_26 C1_26 B7_26 O8_26 -161(2) . . . . ?
C2_26 C1_26 B7_26 O21_26 137(2) . . . . ?
C6_26 C1_26 B7_26 O21_26 -41(2) . . . . ?
C2_26 C1_26 B7_26 O15_26 -102(2) . . . . ?
C6_26 C1_26 B7_26 O15_26 80(2) . . . . ?
O21_26 B7_26 O8_26 N9_26 60(3) . . . . ?
O15_26 B7_26 O8_26 N9_26 -66(3) . . . . ?
C1_26 B7_26 O8_26 N9_26 -180(2) . . . . ?
B7_26 O8_26 N9_26 C10_26 -163(2) . . . . ?
B7_26 O8_26 N9_26 Fe26_202 7(3) . . . . ?
O8_26 N9_26 C10_26 C11_26 179(2) . . . . ?
Fe26_202 N9_26 C10_26 C11_26 9(2) . . . . ?
O8_26 N9_26 C10_26 C10A_26 -1(2) . . . . ?
Fe26_202 N9_26 C10_26 C10A_26 -171(2) . . . . ?
N9_26 C10_26 C11_26 N12_26 -6(2) . . . . ?
C10A_26 C10_26 C11_26 N12_26 174(2) . . . . ?
N9_26 C10_26 C11_26 C11A_26 175(2) . . . . ?
C10A_26 C10_26 C11_26 C11A_26 -5(3) . . . . ?
C10_26 C11_26 N12_26 O13_26 -178(2) . . . . ?
C11A_26 C11_26 N12_26 O13_26 1(2) . . . . ?
C10_26 C11_26 N12_26 Fe26_202 1(2) . . . . ?
C11A_26 C11_26 N12_26 Fe26_202 180(2) . . . . ?
C11_26 N12_26 O13_26 B14_26 -169(2) . . . . ?
Fe26_202 N12_26 O13_26 B14_26 12(3) . . . . ?
N12_26 O13_26 B14_26 O20_26 53(3) . . . . ?
N12_26 O13_26 B14_26 O26_26 -69(3) . . . . ?
N12_26 O13_26 B14_26 C27_26 177(2) . . . . ?
O8_26 B7_26 O15_26 N16_26 56(3) . . . . ?
O21_26 B7_26 O15_26 N16_26 -68(3) . . . . ?
C1_26 B7_26 O15_26 N16_26 172(2) . . . . ?
B7_26 O15_26 N16_26 C17_26 -170(2) . . . . ?
B7_26 O15_26 N16_26 Fe26_202 11(3) . . . . ?
O15_26 N16_26 C17_26 C18_26 179(2) . . . . ?
Fe26_202 N16_26 C17_26 C18_26 -1(2) . . . . ?
O15_26 N16_26 C17_26 C17A_26 0(2) . . . . ?
Fe26_202 N16_26 C17_26 C17A_26 179(3) . . . . ?
N16_26 C17_26 C18_26 N19_26 2(2) . . . . ?
C17A_26 C17_26 C18_26 N19_26 -179(2) . . . . ?
N16_26 C17_26 C18_26 C18A_26 -179(2) . . . . ?
C17A_26 C17_26 C18_26 C18A_26 1(3) . . . . ?
C17_26 C18_26 N19_26 O20_26 179(2) . . . . ?
C18A_26 C18_26 N19_26 O20_26 -1(2) . . . . ?
C17_26 C18_26 N19_26 Fe26_202 -1(2) . . . . ?
C18A_26 C18_26 N19_26 Fe26_202 179(2) . . . . ?
C18_26 N19_26 O20_26 B14_26 -170(2) . . . . ?
Fe26_202 N19_26 O20_26 B14_26 10(3) . . . . ?
O26_26 B14_26 O20_26 N19_26 54(3) . . . . ?
O13_26 B14_26 O20_26 N19_26 -65(3) . . . . ?
C27_26 B14_26 O20_26 N19_26 173(2) . . . . ?
O8_26 B7_26 O21_26 N22_26 -73(3) . . . . ?
O15_26 B7_26 O21_26 N22_26 52(3) . . . . ?
C1_26 B7_26 O21_26 N22_26 168(2) . . . . ?
B7_26 O21_26 N22_26 C23_26 -166(2) . . . . ?
B7_26 O21_26 N22_26 Fe26_202 18(3) . . . . ?
O21_26 N22_26 C23_26 C24_26 -174(2) . . . . ?
Fe26_202 N22_26 C23_26 C24_26 2(2) . . . . ?
O21_26 N22_26 C23_26 C23A_26 4(2) . . . . ?
Fe26_202 N22_26 C23_26 C23A_26 -179(2) . . . . ?
N22_26 C23_26 C24_26 N25_26 -1(2) . . . . ?
C23A_26 C23_26 C24_26 N25_26 180(2) . . . . ?
N22_26 C23_26 C24_26 C24A_26 178(2) . . . . ?
C23A_26 C23_26 C24_26 C24A_26 -1(3) . . . . ?
C23_26 C24_26 N25_26 O26_26 180(2) . . . . ?
C24A_26 C24_26 N25_26 O26_26 1(2) . . . . ?
C23_26 C24_26 N25_26 Fe26_202 0(2) . . . . ?
C24A_26 C24_26 N25_26 Fe26_202 -180(2) . . . . ?
C24_26 N25_26 O26_26 B14_26 -175(2) . . . . ?
Fe26_202 N25_26 O26_26 B14_26 5(3) . . . . ?
O20_26 B14_26 O26_26 N25_26 -63(3) . . . . ?
O13_26 B14_26 O26_26 N25_26 59(3) . . . . ?
C27_26 B14_26 O26_26 N25_26 174(2) . . . . ?
O20_26 B14_26 C27_26 C28_26 106(2) . . . . ?
O26_26 B14_26 C27_26 C28_26 -131(2) . . . . ?
O13_26 B14_26 C27_26 C28_26 -17(3) . . . . ?
O20_26 B14_26 C27_26 C32_26 -73(2) . . . . ?
O26_26 B14_26 C27_26 C32_26 50(2) . . . . ?
O13_26 B14_26 C27_26 C32_26 163(2) . . . . ?
C32_26 C27_26 C28_26 N29_26 0(2) . . . . ?
B14_26 C27_26 C28_26 N29_26 -180(2) . . . . ?
C27_26 C28_26 N29_26 C30_26 0(2) . . . . ?
C27_26 C28_26 N29_26 Pd23_201 173(2) . . . . ?
C28_26 N29_26 C30_26 C31_26 -1(2) . . . . ?
Pd23_201 N29_26 C30_26 C31_26 -173(2) . . . . ?
N29_26 C30_26 C31_26 C32_26 1(2) . . . . ?
C30_26 C31_26 C32_26 C27_26 0(2) . . . . ?
C28_26 C27_26 C32_26 C31_26 0.1(18) . . . . ?
B14_26 C27_26 C32_26 C31_26 180(2) . . . . ?
C6_27 C1_27 C2_27 N3_27 -0.3(19) . . . . ?
B7_27 C1_27 C2_27 N3_27 -179(2) . . . . ?
C1_27 C2_27 N3_27 C4_27 0(2) . . . . ?
C1_27 C2_27 N3_27 Pd26_201 -179.0(18) . . . . ?
C2_27 N3_27 C4_27 C5_27 0(2) . . . . ?
Pd26_201 N3_27 C4_27 C5_27 179.3(19) . . . . ?
N3_27 C4_27 C5_27 C6_27 0(2) . . . . ?
C4_27 C5_27 C6_27 C1_27 0(2) . . . . ?
C2_27 C1_27 C6_27 C5_27 0.1(18) . . . . ?
B7_27 C1_27 C6_27 C5_27 179(2) . . . . ?
C2_27 C1_27 B7_27 O15_27 -125(2) . . . . ?
C6_27 C1_27 B7_27 O15_27 56(2) . . . . ?
C2_27 C1_27 B7_27 O8_27 111(2) . . . . ?
C6_27 C1_27 B7_27 O8_27 -67(2) . . . . ?
C2_27 C1_27 B7_27 O21_27 -6(3) . . . . ?
C6_27 C1_27 B7_27 O21_27 176(2) . . . . ?
O15_27 B7_27 O8_27 N9_27 69(3) . . . . ?
O21_27 B7_27 O8_27 N9_27 -54(3) . . . . ?
C1_27 B7_27 O8_27 N9_27 -170(2) . . . . ?
B7_27 O8_27 N9_27 C10_27 157(2) . . . . ?
B7_27 O8_27 N9_27 Fe27_202 -16(3) . . . . ?
O8_27 N9_27 C10_27 C11_27 179(2) . . . . ?
Fe27_202 N9_27 C10_27 C11_27 -7(2) . . . . ?
O8_27 N9_27 C10_27 C10A_27 -2(2) . . . . ?
Fe27_202 N9_27 C10_27 C10A_27 172(3) . . . . ?
N9_27 C10_27 C11_27 N12_27 4(3) . . . . ?
C10A_27 C10_27 C11_27 N12_27 -176(3) . . . . ?
N9_27 C10_27 C11_27 C11A_27 -179(3) . . . . ?
C10A_27 C10_27 C11_27 C11A_27 2(3) . . . . ?
C10_27 C11_27 N12_27 O13_27 176(3) . . . . ?
C11A_27 C11_27 N12_27 O13_27 -2(3) . . . . ?
C10_27 C11_27 N12_27 Fe27_202 1(2) . . . . ?
C11A_27 C11_27 N12_27 Fe27_202 -176(3) . . . . ?
C11_27 N12_27 O13_27 B14_27 164(2) . . . . ?
Fe27_202 N12_27 O13_27 B14_27 -21(3) . . . . ?
N12_27 O13_27 B14_27 O26_27 75(3) . . . . ?
N12_27 O13_27 B14_27 O20_27 -48(3) . . . . ?
N12_27 O13_27 B14_27 C27_27 -165(2) . . . . ?
O8_27 B7_27 O15_27 N16_27 -46(3) . . . . ?
O21_27 B7_27 O15_27 N16_27 77(2) . . . . ?
C1_27 B7_27 O15_27 N16_27 -164.6(19) . . . . ?
B7_27 O15_27 N16_27 C17_27 159(2) . . . . ?
B7_27 O15_27 N16_27 Fe27_202 -24(3) . . . . ?
O15_27 N16_27 C17_27 C18_27 177(2) . . . . ?
Fe27_202 N16_27 C17_27 C18_27 1(2) . . . . ?
O15_27 N16_27 C17_27 C17A_27 -2(2) . . . . ?
Fe27_202 N16_27 C17_27 C17A_27 -179(2) . . . . ?
N16_27 C17_27 C18_27 N19_27 -2(2) . . . . ?
C17A_27 C17_27 C18_27 N19_27 177(2) . . . . ?
N16_27 C17_27 C18_27 C18A_27 177(2) . . . . ?
C17A_27 C17_27 C18_27 C18A_27 -3(3) . . . . ?
C17_27 C18_27 N19_27 O20_27 179(2) . . . . ?
C18A_27 C18_27 N19_27 O20_27 0(2) . . . . ?
C17_27 C18_27 N19_27 Fe27_202 3(2) . . . . ?
C18A_27 C18_27 N19_27 Fe27_202 -177(2) . . . . ?
C18_27 N19_27 O20_27 B14_27 164(2) . . . . ?
Fe27_202 N19_27 O20_27 B14_27 -20(3) . . . . ?
O13_27 B14_27 O20_27 N19_27 71(3) . . . . ?
O26_27 B14_27 O20_27 N19_27 -51(3) . . . . ?
C27_27 B14_27 O20_27 N19_27 -172(2) . . . . ?
O15_27 B7_27 O21_27 N22_27 -53(3) . . . . ?
O8_27 B7_27 O21_27 N22_27 73(3) . . . . ?
C1_27 B7_27 O21_27 N22_27 -172.4(19) . . . . ?
B7_27 O21_27 N22_27 C23_27 163(2) . . . . ?
B7_27 O21_27 N22_27 Fe27_202 -19(3) . . . . ?
O21_27 N22_27 C23_27 C24_27 179(2) . . . . ?
Fe27_202 N22_27 C23_27 C24_27 1(2) . . . . ?
O21_27 N22_27 C23_27 C23A_27 -2(2) . . . . ?
Fe27_202 N22_27 C23_27 C23A_27 -180(2) . . . . ?
N22_27 C23_27 C24_27 N25_27 1(2) . . . . ?
C23A_27 C23_27 C24_27 N25_27 -178(2) . . . . ?
N22_27 C23_27 C24_27 C24A_27 -179(2) . . . . ?
C23A_27 C23_27 C24_27 C24A_27 1(3) . . . . ?
C23_27 C24_27 N25_27 O26_27 179(2) . . . . ?
C24A_27 C24_27 N25_27 O26_27 0(2) . . . . ?
C23_27 C24_27 N25_27 Fe27_202 -3(2) . . . . ?
C24A_27 C24_27 N25_27 Fe27_202 177(2) . . . . ?
C24_27 N25_27 O26_27 B14_27 159(2) . . . . ?
Fe27_202 N25_27 O26_27 B14_27 -19(3) . . . . ?
O13_27 B14_27 O26_27 N25_27 -51(3) . . . . ?
O20_27 B14_27 O26_27 N25_27 72(3) . . . . ?
C27_27 B14_27 O26_27 N25_27 -169(2) . . . . ?
O13_27 B14_27 C27_27 C28_27 -176(2) . . . . ?
O26_27 B14_27 C27_27 C28_27 -56(3) . . . . ?
O20_27 B14_27 C27_27 C28_27 65(2) . . . . ?
O13_27 B14_27 C27_27 C32_27 9(3) . . . . ?
O26_27 B14_27 C27_27 C32_27 128(2) . . . . ?
O20_27 B14_27 C27_27 C32_27 -110(2) . . . . ?
C32_27 C27_27 C28_27 N29_27 3(2) . . . . ?
B14_27 C27_27 C28_27 N29_27 -173(2) . . . . ?
C27_27 C28_27 N29_27 C30_27 -1(2) . . . . ?
C27_27 C28_27 N29_27 Pd23_201 175(2) . . . . ?
C28_27 N29_27 C30_27 C31_27 -1(2) . . . . ?
Pd23_201 N29_27 C30_27 C31_27 -177(2) . . . . ?
N29_27 C30_27 C31_27 C32_27 1(2) . . . . ?
C30_27 C31_27 C32_27 C27_27 1(2) . . . . ?
C28_27 C27_27 C32_27 C31_27 -2.2(18) . . . . ?
B14_27 C27_27 C32_27 C31_27 174(2) . . . . ?
C6_28 C1_28 C2_28 N3_28 -0.4(19) . . . . ?
B7_28 C1_28 C2_28 N3_28 -179(2) . . . . ?
C1_28 C2_28 N3_28 C4_28 0(2) . . . . ?
C1_28 C2_28 N3_28 Pd21_201 176.3(16) . . . . ?
C2_28 N3_28 C4_28 C5_28 0(2) . . . . ?
Pd21_201 N3_28 C4_28 C5_28 -175.7(18) . . . . ?
N3_28 C4_28 C5_28 C6_28 0(2) . . . . ?
C4_28 C5_28 C6_28 C1_28 0(2) . . . . ?
C2_28 C1_28 C6_28 C5_28 0.4(17) . . . . ?
B7_28 C1_28 C6_28 C5_28 178.9(19) . . . . ?
C2_28 C1_28 B7_28 O21_28 156.3(19) . . . . ?
C6_28 C1_28 B7_28 O21_28 -22(2) . . . . ?
C2_28 C1_28 B7_28 O8_28 36(2) . . . . ?
C6_28 C1_28 B7_28 O8_28 -142.1(18) . . . . ?
C2_28 C1_28 B7_28 O15_28 -83(2) . . . . ?
C6_28 C1_28 B7_28 O15_28 99.1(19) . . . . ?
O21_28 B7_28 O8_28 N9_28 53(2) . . . . ?
O15_28 B7_28 O8_28 N9_28 -74(2) . . . . ?
C1_28 B7_28 O8_28 N9_28 171.1(17) . . . . ?
B7_28 O8_28 N9_28 C10_28 -156.5(19) . . . . ?
B7_28 O8_28 N9_28 Fe28_202 19(3) . . . . ?
O8_28 N9_28 C10_28 C11_28 180(2) . . . . ?
Fe28_202 N9_28 C10_28 C11_28 3.8(19) . . . . ?
O8_28 N9_28 C10_28 C10A_28 0(2) . . . . ?
Fe28_202 N9_28 C10_28 C10A_28 -175.6(19) . . . . ?
N9_28 C10_28 C11_28 N12_28 -3(2) . . . . ?
C10A_28 C10_28 C11_28 N12_28 176.5(19) . . . . ?
N9_28 C10_28 C11_28 C11A_28 177(2) . . . . ?
C10A_28 C10_28 C11_28 C11A_28 -4(2) . . . . ?
C10_28 C11_28 N12_28 O13_28 179(2) . . . . ?
C11A_28 C11_28 N12_28 O13_28 -1(2) . . . . ?
C10_28 C11_28 N12_28 Fe28_202 1(2) . . . . ?
C11A_28 C11_28 N12_28 Fe28_202 -179.2(19) . . . . ?
C11_28 N12_28 O13_28 B14_28 -159(2) . . . . ?
Fe28_202 N12_28 O13_28 B14_28 19(3) . . . . ?
N12_28 O13_28 B14_28 O20_28 50(2) . . . . ?
N12_28 O13_28 B14_28 O26_28 -72(2) . . . . ?
N12_28 O13_28 B14_28 C27_28 170.2(18) . . . . ?
O21_28 B7_28 O15_28 N16_28 -72(2) . . . . ?
O8_28 B7_28 O15_28 N16_28 53(2) . . . . ?
C1_28 B7_28 O15_28 N16_28 170.0(17) . . . . ?
B7_28 O15_28 N16_28 C17_28 -154(2) . . . . ?
B7_28 O15_28 N16_28 Fe28_202 18(3) . . . . ?
O15_28 N16_28 C17_28 C18_28 178(2) . . . . ?
Fe28_202 N16_28 C17_28 C18_28 6(2) . . . . ?
O15_28 N16_28 C17_28 C17A_28 -1(2) . . . . ?
Fe28_202 N16_28 C17_28 C17A_28 -173(2) . . . . ?
N16_28 C17_28 C18_28 N19_28 -4(2) . . . . ?
C17A_28 C17_28 C18_28 N19_28 175(2) . . . . ?
N16_28 C17_28 C18_28 C18A_28 176(2) . . . . ?
C17A_28 C17_28 C18_28 C18A_28 -5(3) . . . . ?
C17_28 C18_28 N19_28 O20_28 -179(2) . . . . ?
C18A_28 C18_28 N19_28 O20_28 1(2) . . . . ?
C17_28 C18_28 N19_28 Fe28_202 0(2) . . . . ?
C18A_28 C18_28 N19_28 Fe28_202 -180(2) . . . . ?
C18_28 N19_28 O20_28 B14_28 -159(2) . . . . ?
Fe28_202 N19_28 O20_28 B14_28 22(3) . . . . ?
O13_28 B14_28 O20_28 N19_28 -75(2) . . . . ?
O26_28 B14_28 O20_28 N19_28 48(2) . . . . ?
C27_28 B14_28 O20_28 N19_28 163.8(18) . . . . ?
O8_28 B7_28 O21_28 N22_28 -77(2) . . . . ?
O15_28 B7_28 O21_28 N22_28 48(2) . . . . ?
C1_28 B7_28 O21_28 N22_28 164.2(18) . . . . ?
B7_28 O21_28 N22_28 C23_28 -159(2) . . . . ?
B7_28 O21_28 N22_28 Fe28_202 24(3) . . . . ?
O21_28 N22_28 C23_28 C24_28 -179(2) . . . . ?
Fe28_202 N22_28 C23_28 C24_28 -1(2) . . . . ?
O21_28 N22_28 C23_28 C23A_28 1(2) . . . . ?
Fe28_202 N22_28 C23_28 C23A_28 179(2) . . . . ?
N22_28 C23_28 C24_28 N25_28 0(2) . . . . ?
C23A_28 C23_28 C24_28 N25_28 180(2) . . . . ?
N22_28 C23_28 C24_28 C24A_28 179(2) . . . . ?
C23A_28 C23_28 C24_28 C24A_28 -1(2) . . . . ?
C23_28 C24_28 N25_28 O26_28 178(2) . . . . ?
C24A_28 C24_28 N25_28 O26_28 -2(2) . . . . ?
C23_28 C24_28 N25_28 Fe28_202 2(2) . . . . ?
C24A_28 C24_28 N25_28 Fe28_202 -178(2) . . . . ?
C24_28 N25_28 O26_28 B14_28 -157(2) . . . . ?
Fe28_202 N25_28 O26_28 B14_28 19(3) . . . . ?
O13_28 B14_28 O26_28 N25_28 51(2) . . . . ?
O20_28 B14_28 O26_28 N25_28 -70(2) . . . . ?
C27_28 B14_28 O26_28 N25_28 172.0(17) . . . . ?
O13_28 B14_28 C27_28 C28_28 -160.0(19) . . . . ?
O20_28 B14_28 C27_28 C28_28 -41(2) . . . . ?
O26_28 B14_28 C27_28 C28_28 79(2) . . . . ?
O13_28 B14_28 C27_28 C32_28 21(2) . . . . ?
O20_28 B14_28 C27_28 C32_28 140(2) . . . . ?
O26_28 B14_28 C27_28 C32_28 -100(2) . . . . ?
C32_28 C27_28 C28_28 N29_28 0.6(19) . . . . ?
B14_28 C27_28 C28_28 N29_28 -179(2) . . . . ?
C27_28 C28_28 N29_28 C30_28 0(2) . . . . ?
C27_28 C28_28 N29_28 Pd26_201 179.3(17) . . . . ?
C28_28 N29_28 C30_28 C31_28 0(2) . . . . ?
Pd26_201 N29_28 C30_28 C31_28 -179.7(19) . . . . ?
N29_28 C30_28 C31_28 C32_28 0(2) . . . . ?
C30_28 C31_28 C32_28 C27_28 0(2) . . . . ?
C28_28 C27_28 C32_28 C31_28 -0.8(17) . . . . ?
B14_28 C27_28 C32_28 C31_28 179(2) . . . . ?
C6_29 C1_29 C2_29 N3_29 -0.3(19) . . . . ?
B7_29 C1_29 C2_29 N3_29 180(2) . . . . ?
C1_29 C2_29 N3_29 C4_29 1(2) . . . . ?
C1_29 C2_29 N3_29 Pd22_201 179.0(19) . . . . ?
C2_29 N3_29 C4_29 C5_29 -1(2) . . . . ?
Pd22_201 N3_29 C4_29 C5_29 -179.1(19) . . . . ?
N3_29 C4_29 C5_29 C6_29 0(2) . . . . ?
C4_29 C5_29 C6_29 C1_29 0(2) . . . . ?
C2_29 C1_29 C6_29 C5_29 0.0(18) . . . . ?
B7_29 C1_29 C6_29 C5_29 180(2) . . . . ?
C2_29 C1_29 B7_29 O21_29 100(2) . . . . ?
C6_29 C1_29 B7_29 O21_29 -80(2) . . . . ?
C2_29 C1_29 B7_29 O15_29 -137(2) . . . . ?
C6_29 C1_29 B7_29 O15_29 44(2) . . . . ?
C2_29 C1_29 B7_29 O8_29 -22(2) . . . . ?
C6_29 C1_29 B7_29 O8_29 158.5(19) . . . . ?
O21_29 B7_29 O8_29 N9_29 51(3) . . . . ?
O15_29 B7_29 O8_29 N9_29 -74(2) . . . . ?
C1_29 B7_29 O8_29 N9_29 171.4(19) . . . . ?
B7_29 O8_29 N9_29 C10_29 -161(2) . . . . ?
B7_29 O8_29 N9_29 Fe29_202 19(3) . . . . ?
O8_29 N9_29 C10_29 C11_29 -180(2) . . . . ?
Fe29_202 N9_29 C10_29 C11_29 0(2) . . . . ?
O8_29 N9_29 C10_29 C10A_29 -1(2) . . . . ?
Fe29_202 N9_29 C10_29 C10A_29 179(2) . . . . ?
N9_29 C10_29 C11_29 N12_29 -3(2) . . . . ?
C10A_29 C10_29 C11_29 N12_29 178(2) . . . . ?
N9_29 C10_29 C11_29 C11A_29 177(2) . . . . ?
C10A_29 C10_29 C11_29 C11A_29 -2(3) . . . . ?
C10_29 C11_29 N12_29 O13_29 180(2) . . . . ?
C11A_29 C11_29 N12_29 O13_29 0(2) . . . . ?
C10_29 C11_29 N12_29 Fe29_202 5(2) . . . . ?
C11A_29 C11_29 N12_29 Fe29_202 -175(2) . . . . ?
C11_29 N12_29 O13_29 B14_29 -155(2) . . . . ?
Fe29_202 N12_29 O13_29 B14_29 19(3) . . . . ?
N12_29 O13_29 B14_29 O20_29 50(3) . . . . ?
N12_29 O13_29 B14_29 O26_29 -74(3) . . . . ?
N12_29 O13_29 B14_29 C27_29 171(2) . . . . ?
O21_29 B7_29 O15_29 N16_29 -65(3) . . . . ?
O8_29 B7_29 O15_29 N16_29 58(3) . . . . ?
C1_29 B7_29 O15_29 N16_29 174.1(19) . . . . ?
B7_29 O15_29 N16_29 C17_29 -163(2) . . . . ?
B7_29 O15_29 N16_29 Fe29_202 10(3) . . . . ?
O15_29 N16_29 C17_29 C18_29 177(2) . . . . ?
Fe29_202 N16_29 C17_29 C18_29 3(2) . . . . ?
O15_29 N16_29 C17_29 C17A_29 -2(2) . . . . ?
Fe29_202 N16_29 C17_29 C17A_29 -175(2) . . . . ?
N16_29 C17_29 C18_29 N19_29 -3(2) . . . . ?
C17A_29 C17_29 C18_29 N19_29 175(2) . . . . ?
N16_29 C17_29 C18_29 C18A_29 176(2) . . . . ?
C17A_29 C17_29 C18_29 C18A_29 -5(3) . . . . ?
C17_29 C18_29 N19_29 O20_29 -179(2) . . . . ?
C18A_29 C18_29 N19_29 O20_29 1(2) . . . . ?
C17_29 C18_29 N19_29 Fe29_202 2(2) . . . . ?
C18A_29 C18_29 N19_29 Fe29_202 -178(2) . . . . ?
C18_29 N19_29 O20_29 B14_29 -158(2) . . . . ?
Fe29_202 N19_29 O20_29 B14_29 20(3) . . . . ?
O13_29 B14_29 O20_29 N19_29 -73(3) . . . . ?
O26_29 B14_29 O20_29 N19_29 50(3) . . . . ?
C27_29 B14_29 O20_29 N19_29 169.5(19) . . . . ?
O15_29 B7_29 O21_29 N22_29 49(3) . . . . ?
O8_29 B7_29 O21_29 N22_29 -72(2) . . . . ?
C1_29 B7_29 O21_29 N22_29 168.0(18) . . . . ?
B7_29 O21_29 N22_29 C23_29 -156(2) . . . . ?
B7_29 O21_29 N22_29 Fe29_202 18(3) . . . . ?
O21_29 N22_29 C23_29 C24_29 176(2) . . . . ?
Fe29_202 N22_29 C23_29 C24_29 2(2) . . . . ?
O21_29 N22_29 C23_29 C23A_29 -1(2) . . . . ?
Fe29_202 N22_29 C23_29 C23A_29 -175(2) . . . . ?
N22_29 C23_29 C24_29 N25_29 0(2) . . . . ?
C23A_29 C23_29 C24_29 N25_29 178(2) . . . . ?
N22_29 C23_29 C24_29 C24A_29 180(2) . . . . ?
C23A_29 C23_29 C24_29 C24A_29 -3(2) . . . . ?
C23_29 C24_29 N25_29 O26_29 176(2) . . . . ?
C24A_29 C24_29 N25_29 O26_29 -3(2) . . . . ?
C23_29 C24_29 N25_29 Fe29_202 -3(2) . . . . ?
C24A_29 C24_29 N25_29 Fe29_202 178(2) . . . . ?
C24_29 N25_29 O26_29 B14_29 -164(2) . . . . ?
Fe29_202 N25_29 O26_29 B14_29 15(3) . . . . ?
O20_29 B14_29 O26_29 N25_29 -70(3) . . . . ?
O13_29 B14_29 O26_29 N25_29 53(3) . . . . ?
C27_29 B14_29 O26_29 N25_29 168.7(18) . . . . ?
O20_29 B14_29 C27_29 C28_29 99(2) . . . . ?
O13_29 B14_29 C27_29 C28_29 -21(2) . . . . ?
O26_29 B14_29 C27_29 C28_29 -139(2) . . . . ?
O20_29 B14_29 C27_29 C32_29 -84(2) . . . . ?
O13_29 B14_29 C27_29 C32_29 156(2) . . . . ?
O26_29 B14_29 C27_29 C32_29 39(2) . . . . ?
C32_29 C27_29 C28_29 N29_29 -1.1(19) . . . . ?
B14_29 C27_29 C28_29 N29_29 177(2) . . . . ?
C27_29 C28_29 N29_29 C30_29 -1(2) . . . . ?
C27_29 C28_29 N29_29 Pd25_201 -170.2(18) . . . . ?
C28_29 N29_29 C30_29 C31_29 1(2) . . . . ?
Pd25_201 N29_29 C30_29 C31_29 171.5(19) . . . . ?
N29_29 C30_29 C31_29 C32_29 0(2) . . . . ?
C30_29 C31_29 C32_29 C27_29 -2(2) . . . . ?
C28_29 C27_29 C32_29 C31_29 2.2(18) . . . . ?
B14_29 C27_29 C32_29 C31_29 -176(2) . . . . ?
C6_30 C1_30 C2_30 N3_30 -1.6(19) . . . . ?
B7_30 C1_30 C2_30 N3_30 177(2) . . . . ?
C1_30 C2_30 N3_30 C4_30 1(2) . . . . ?
C1_30 C2_30 N3_30 Pd25_201 -173.6(19) . . . . ?
C2_30 N3_30 C4_30 C5_30 0(2) . . . . ?
Pd25_201 N3_30 C4_30 C5_30 175.5(19) . . . . ?
N3_30 C4_30 C5_30 C6_30 -1(2) . . . . ?
C4_30 C5_30 C6_30 C1_30 0(2) . . . . ?
C2_30 C1_30 C6_30 C5_30 0.6(18) . . . . ?
B7_30 C1_30 C6_30 C5_30 -178(2) . . . . ?
C2_30 C1_30 B7_30 O8_30 0(3) . . . . ?
C6_30 C1_30 B7_30 O8_30 178(2) . . . . ?
C2_30 C1_30 B7_30 O15_30 118(2) . . . . ?
C6_30 C1_30 B7_30 O15_30 -63(2) . . . . ?
C2_30 C1_30 B7_30 O21_30 -120(2) . . . . ?
C6_30 C1_30 B7_30 O21_30 59(2) . . . . ?
O15_30 B7_30 O8_30 N9_30 58(3) . . . . ?
O21_30 B7_30 O8_30 N9_30 -67(3) . . . . ?
C1_30 B7_30 O8_30 N9_30 174(2) . . . . ?
B7_30 O8_30 N9_30 C10_30 -163(3) . . . . ?
B7_30 O8_30 N9_30 Fe30_202 5(4) . . . . ?
O8_30 N9_30 C10_30 C11_30 180(3) . . . . ?
Fe30_202 N9_30 C10_30 C11_30 11(2) . . . . ?
O8_30 N9_30 C10_30 C10A_30 -1(3) . . . . ?
Fe30_202 N9_30 C10_30 C10A_30 -169(3) . . . . ?
N9_30 C10_30 C11_30 N12_30 -5(2) . . . . ?
C10A_30 C10_30 C11_30 N12_30 175(3) . . . . ?
N9_30 C10_30 C11_30 C11A_30 173(2) . . . . ?
C10A_30 C10_30 C11_30 C11A_30 -7(3) . . . . ?
C10_30 C11_30 N12_30 O13_30 177(2) . . . . ?
C11A_30 C11_30 N12_30 O13_30 -1(2) . . . . ?
C10_30 C11_30 N12_30 Fe30_202 -3(2) . . . . ?
C11A_30 C11_30 N12_30 Fe30_202 179(2) . . . . ?
C11_30 N12_30 O13_30 B14_30 179(2) . . . . ?
Fe30_202 N12_30 O13_30 B14_30 -1(4) . . . . ?
N12_30 O13_30 B14_30 O26_30 66(3) . . . . ?
N12_30 O13_30 B14_30 O20_30 -60(3) . . . . ?
N12_30 O13_30 B14_30 C27_30 -177(2) . . . . ?
O8_30 B7_30 O15_30 N16_30 -67(3) . . . . ?
O21_30 B7_30 O15_30 N16_30 56(3) . . . . ?
C1_30 B7_30 O15_30 N16_30 174(2) . . . . ?
B7_30 O15_30 N16_30 C17_30 -168(2) . . . . ?
B7_30 O15_30 N16_30 Fe30_202 8(3) . . . . ?
O15_30 N16_30 C17_30 C18_30 179(2) . . . . ?
Fe30_202 N16_30 C17_30 C18_30 2(2) . . . . ?
O15_30 N16_30 C17_30 C17A_30 -1(2) . . . . ?
Fe30_202 N16_30 C17_30 C17A_30 -178(2) . . . . ?
N16_30 C17_30 C18_30 N19_30 -1(2) . . . . ?
C17A_30 C17_30 C18_30 N19_30 178(2) . . . . ?
N16_30 C17_30 C18_30 C18A_30 178(2) . . . . ?
C17A_30 C17_30 C18_30 C18A_30 -2(3) . . . . ?
C17_30 C18_30 N19_30 O20_30 177(2) . . . . ?
C18A_30 C18_30 N19_30 O20_30 -2(2) . . . . ?
C17_30 C18_30 N19_30 Fe30_202 0(2) . . . . ?
C18A_30 C18_30 N19_30 Fe30_202 -180(2) . . . . ?
C18_30 N19_30 O20_30 B14_30 -177(2) . . . . ?
Fe30_202 N19_30 O20_30 B14_30 0(3) . . . . ?
O26_30 B14_30 O20_30 N19_30 -62(3) . . . . ?
O13_30 B14_30 O20_30 N19_30 61(3) . . . . ?
C27_30 B14_30 O20_30 N19_30 -180(2) . . . . ?
O8_30 B7_30 O21_30 N22_30 63(3) . . . . ?
O15_30 B7_30 O21_30 N22_30 -60(3) . . . . ?
C1_30 B7_30 O21_30 N22_30 -176(2) . . . . ?
B7_30 O21_30 N22_30 C23_30 -177(2) . . . . ?
B7_30 O21_30 N22_30 Fe30_202 1(3) . . . . ?
O21_30 N22_30 C23_30 C24_30 180(2) . . . . ?
Fe30_202 N22_30 C23_30 C24_30 1(2) . . . . ?
O21_30 N22_30 C23_30 C23A_30 1(2) . . . . ?
Fe30_202 N22_30 C23_30 C23A_30 -177(2) . . . . ?
N22_30 C23_30 C24_30 N25_30 -6(2) . . . . ?
C23A_30 C23_30 C24_30 N25_30 172(2) . . . . ?
N22_30 C23_30 C24_30 C24A_30 174(2) . . . . ?
C23A_30 C23_30 C24_30 C24A_30 -7(3) . . . . ?
C23_30 C24_30 N25_30 O26_30 -179(2) . . . . ?
C24A_30 C24_30 N25_30 O26_30 1(2) . . . . ?
C23_30 C24_30 N25_30 Fe30_202 9(2) . . . . ?
C24A_30 C24_30 N25_30 Fe30_202 -172(2) . . . . ?
C24_30 N25_30 O26_30 B14_30 -166(2) . . . . ?
Fe30_202 N25_30 O26_30 B14_30 6(3) . . . . ?
O20_30 B14_30 O26_30 N25_30 57(3) . . . . ?
O13_30 B14_30 O26_30 N25_30 -67(3) . . . . ?
C27_30 B14_30 O26_30 N25_30 174(2) . . . . ?
O26_30 B14_30 C27_30 C28_30 119(2) . . . . ?
O20_30 B14_30 C27_30 C28_30 -119(2) . . . . ?
O13_30 B14_30 C27_30 C28_30 1(3) . . . . ?
O26_30 B14_30 C27_30 C32_30 -64(2) . . . . ?
O20_30 B14_30 C27_30 C32_30 58(2) . . . . ?
O13_30 B14_30 C27_30 C32_30 178(2) . . . . ?
C32_30 C27_30 C28_30 N29_30 -1.5(19) . . . . ?
B14_30 C27_30 C28_30 N29_30 176(2) . . . . ?
C27_30 C28_30 N29_30 C30_30 1(2) . . . . ?
C27_30 C28_30 N29_30 Pd24_201 173(2) . . . . ?
C28_30 N29_30 C30_30 C31_30 0(2) . . . . ?
Pd24_201 N29_30 C30_30 C31_30 -172(2) . . . . ?
N29_30 C30_30 C31_30 C32_30 0(2) . . . . ?
C30_30 C31_30 C32_30 C27_30 0(2) . . . . ?
C28_30 C27_30 C32_30 C31_30 1.1(18) . . . . ?
B14_30 C27_30 C32_30 C31_30 -177(2) . . . . ?
C6_31 C1_31 C2_31 N3_31 1.0(19) . . . . ?
B7_31 C1_31 C2_31 N3_31 -175(2) . . . . ?
C1_31 C2_31 N3_31 C4_31 1(2) . . . . ?
C1_31 C2_31 N3_31 Pd26_201 -178.8(18) . . . . ?
C2_31 N3_31 C4_31 C5_31 -1(2) . . . . ?
Pd26_201 N3_31 C4_31 C5_31 179(2) . . . . ?
N3_31 C4_31 C5_31 C6_31 0(2) . . . . ?
C4_31 C5_31 C6_31 C1_31 3(2) . . . . ?
C2_31 C1_31 C6_31 C5_31 -2.9(18) . . . . ?
B7_31 C1_31 C6_31 C5_31 173(2) . . . . ?
C2_31 C1_31 B7_31 O21_31 -70(2) . . . . ?
C6_31 C1_31 B7_31 O21_31 115(2) . . . . ?
C2_31 C1_31 B7_31 O8_31 169(2) . . . . ?
C6_31 C1_31 B7_31 O8_31 -6(2) . . . . ?
C2_31 C1_31 B7_31 O15_31 53(2) . . . . ?
C6_31 C1_31 B7_31 O15_31 -122(2) . . . . ?
O21_31 B7_31 O8_31 N9_31 72(3) . . . . ?
O15_31 B7_31 O8_31 N9_31 -53(3) . . . . ?
C1_31 B7_31 O8_31 N9_31 -165(2) . . . . ?
B7_31 O8_31 N9_31 C10_31 167(2) . . . . ?
B7_31 O8_31 N9_31 Fe31_202 -15(3) . . . . ?
O8_31 N9_31 C10_31 C11_31 177(2) . . . . ?
Fe31_202 N9_31 C10_31 C11_31 -1(2) . . . . ?
O8_31 N9_31 C10_31 C10A_31 -2(2) . . . . ?
Fe31_202 N9_31 C10_31 C10A_31 -180(2) . . . . ?
N9_31 C10_31 C11_31 N12_31 1(2) . . . . ?
C10A_31 C10_31 C11_31 N12_31 -180(2) . . . . ?
N9_31 C10_31 C11_31 C11A_31 -177(2) . . . . ?
C10A_31 C10_31 C11_31 C11A_31 2(3) . . . . ?
C10_31 C11_31 N12_31 O13_31 -176(2) . . . . ?
C11A_31 C11_31 N12_31 O13_31 2(2) . . . . ?
C10_31 C11_31 N12_31 Fe31_202 -1(2) . . . . ?
C11A_31 C11_31 N12_31 Fe31_202 178(2) . . . . ?
C11_31 N12_31 O13_31 B14_31 172(2) . . . . ?
Fe31_202 N12_31 O13_31 B14_31 -3(3) . . . . ?
N12_31 O13_31 B14_31 O20_31 63(3) . . . . ?
N12_31 O13_31 B14_31 O26_31 -61(3) . . . . ?
N12_31 O13_31 B14_31 C27_31 -176(2) . . . . ?
O21_31 B7_31 O15_31 N16_31 -54(3) . . . . ?
O8_31 B7_31 O15_31 N16_31 69(3) . . . . ?
C1_31 B7_31 O15_31 N16_31 -177(2) . . . . ?
B7_31 O15_31 N16_31 C17_31 173(2) . . . . ?
B7_31 O15_31 N16_31 Fe31_202 -12(3) . . . . ?
O15_31 N16_31 C17_31 C18_31 178(2) . . . . ?
Fe31_202 N16_31 C17_31 C18_31 2(2) . . . . ?
O15_31 N16_31 C17_31 C17A_31 -1(2) . . . . ?
Fe31_202 N16_31 C17_31 C17A_31 -176(2) . . . . ?
N16_31 C17_31 C18_31 N19_31 3(2) . . . . ?
C17A_31 C17_31 C18_31 N19_31 -179(2) . . . . ?
N16_31 C17_31 C18_31 C18A_31 -177(2) . . . . ?
C17A_31 C17_31 C18_31 C18A_31 1(3) . . . . ?
C17_31 C18_31 N19_31 O20_31 -180(2) . . . . ?
C18A_31 C18_31 N19_31 O20_31 0(2) . . . . ?
C17_31 C18_31 N19_31 Fe31_202 -7(2) . . . . ?
C18A_31 C18_31 N19_31 Fe31_202 173(2) . . . . ?
C18_31 N19_31 O20_31 B14_31 163(2) . . . . ?
Fe31_202 N19_31 O20_31 B14_31 -9(3) . . . . ?
O26_31 B14_31 O20_31 N19_31 64(3) . . . . ?
O13_31 B14_31 O20_31 N19_31 -57(3) . . . . ?
C27_31 B14_31 O20_31 N19_31 -176(2) . . . . ?
O8_31 B7_31 O21_31 N22_31 -56(3) . . . . ?
O15_31 B7_31 O21_31 N22_31 66(3) . . . . ?
C1_31 B7_31 O21_31 N22_31 -175.6(19) . . . . ?
B7_31 O21_31 N22_31 C23_31 173(2) . . . . ?
B7_31 O21_31 N22_31 Fe31_202 -11(3) . . . . ?
O21_31 N22_31 C23_31 C24_31 -179(2) . . . . ?
Fe31_202 N22_31 C23_31 C24_31 5(2) . . . . ?
O21_31 N22_31 C23_31 C23A_31 1(2) . . . . ?
Fe31_202 N22_31 C23_31 C23A_31 -175(2) . . . . ?
N22_31 C23_31 C24_31 N25_31 -2(2) . . . . ?
C23A_31 C23_31 C24_31 N25_31 179(2) . . . . ?
N22_31 C23_31 C24_31 C24A_31 180(2) . . . . ?
C23A_31 C23_31 C24_31 C24A_31 0(3) . . . . ?
C23_31 C24_31 N25_31 O26_31 -176(2) . . . . ?
C24A_31 C24_31 N25_31 O26_31 2(2) . . . . ?
C23_31 C24_31 N25_31 Fe31_202 -3(2) . . . . ?
C24A_31 C24_31 N25_31 Fe31_202 176(2) . . . . ?
C24_31 N25_31 O26_31 B14_31 164(2) . . . . ?
Fe31_202 N25_31 O26_31 B14_31 -9(3) . . . . ?
O20_31 B14_31 O26_31 N25_31 -55(3) . . . . ?
O13_31 B14_31 O26_31 N25_31 69(3) . . . . ?
C27_31 B14_31 O26_31 N25_31 -176(2) . . . . ?
O20_31 B14_31 C27_31 C28_31 -125(2) . . . . ?
O26_31 B14_31 C27_31 C28_31 -2(3) . . . . ?
O13_31 B14_31 C27_31 C28_31 113(2) . . . . ?
O20_31 B14_31 C27_31 C32_31 58(2) . . . . ?
O26_31 B14_31 C27_31 C32_31 -179(2) . . . . ?
O13_31 B14_31 C27_31 C32_31 -64(2) . . . . ?
C32_31 C27_31 C28_31 N29_31 1.3(19) . . . . ?
B14_31 C27_31 C28_31 N29_31 -176(2) . . . . ?
C27_31 C28_31 N29_31 C30_31 1(2) . . . . ?
C27_31 C28_31 N29_31 Pd24_201 172.9(17) . . . . ?
C28_31 N29_31 C30_31 C31_31 -3(2) . . . . ?
Pd24_201 N29_31 C30_31 C31_31 -174.3(18) . . . . ?
N29_31 C30_31 C31_31 C32_31 2(2) . . . . ?
C30_31 C31_31 C32_31 C27_31 1(2) . . . . ?
C28_31 C27_31 C32_31 C31_31 -2.1(17) . . . . ?
B14_31 C27_31 C32_31 C31_31 175(2) . . . . ?
C6_32 C1_32 C2_32 N3_32 1.1(19) . . . . ?
B7_32 C1_32 C2_32 N3_32 -177(2) . . . . ?
C1_32 C2_32 N3_32 C4_32 0(2) . . . . ?
C1_32 C2_32 N3_32 Pd22_201 178.3(17) . . . . ?
C2_32 N3_32 C4_32 C5_32 -1(2) . . . . ?
Pd22_201 N3_32 C4_32 C5_32 -178.5(18) . . . . ?
N3_32 C4_32 C5_32 C6_32 -1(2) . . . . ?
C4_32 C5_32 C6_32 C1_32 2(2) . . . . ?
C2_32 C1_32 C6_32 C5_32 -2.3(17) . . . . ?
B7_32 C1_32 C6_32 C5_32 176(2) . . . . ?
C2_32 C1_32 B7_32 O8_32 -172(2) . . . . ?
C6_32 C1_32 B7_32 O8_32 10(2) . . . . ?
C2_32 C1_32 B7_32 O15_32 67(2) . . . . ?
C6_32 C1_32 B7_32 O15_32 -112(2) . . . . ?
C2_32 C1_32 B7_32 O21_32 -53(2) . . . . ?
C6_32 C1_32 B7_32 O21_32 129(2) . . . . ?
O15_32 B7_32 O8_32 N9_32 -51(3) . . . . ?
O21_32 B7_32 O8_32 N9_32 73(3) . . . . ?
C1_32 B7_32 O8_32 N9_32 -165(2) . . . . ?
B7_32 O8_32 N9_32 C10_32 171(2) . . . . ?
B7_32 O8_32 N9_32 Fe32_202 -13(3) . . . . ?
O8_32 N9_32 C10_32 C11_32 177(2) . . . . ?
Fe32_202 N9_32 C10_32 C11_32 1(2) . . . . ?
O8_32 N9_32 C10_32 C10A_32 -1(2) . . . . ?
Fe32_202 N9_32 C10_32 C10A_32 -177(2) . . . . ?
N9_32 C10_32 C11_32 N12_32 2(2) . . . . ?
C10A_32 C10_32 C11_32 N12_32 -180(2) . . . . ?
N9_32 C10_32 C11_32 C11A_32 -177(2) . . . . ?
C10A_32 C10_32 C11_32 C11A_32 1(3) . . . . ?
C10_32 C11_32 N12_32 O13_32 -179(2) . . . . ?
C11A_32 C11_32 N12_32 O13_32 0(2) . . . . ?
C10_32 C11_32 N12_32 Fe32_202 -4(2) . . . . ?
C11A_32 C11_32 N12_32 Fe32_202 175(2) . . . . ?
C11_32 N12_32 O13_32 B14_32 163(2) . . . . ?
Fe32_202 N12_32 O13_32 B14_32 -12(3) . . . . ?
N12_32 O13_32 B14_32 O20_32 64(3) . . . . ?
N12_32 O13_32 B14_32 O26_32 -57(3) . . . . ?
N12_32 O13_32 B14_32 C27_32 -174(2) . . . . ?
O8_32 B7_32 O15_32 N16_32 68(3) . . . . ?
O21_32 B7_32 O15_32 N16_32 -55(3) . . . . ?
C1_32 B7_32 O15_32 N16_32 -176(2) . . . . ?
B7_32 O15_32 N16_32 C17_32 161(2) . . . . ?
B7_32 O15_32 N16_32 Fe32_202 -16(3) . . . . ?
O15_32 N16_32 C17_32 C18_32 179(2) . . . . ?
Fe32_202 N16_32 C17_32 C18_32 -4(2) . . . . ?
O15_32 N16_32 C17_32 C17A_32 0(2) . . . . ?
Fe32_202 N16_32 C17_32 C17A_32 177(2) . . . . ?
N16_32 C17_32 C18_32 N19_32 0(2) . . . . ?
C17A_32 C17_32 C18_32 N19_32 179(2) . . . . ?
N16_32 C17_32 C18_32 C18A_32 178(2) . . . . ?
C17A_32 C17_32 C18_32 C18A_32 -3(3) . . . . ?
C17_32 C18_32 N19_32 O20_32 176(2) . . . . ?
C18A_32 C18_32 N19_32 O20_32 -2(2) . . . . ?
C17_32 C18_32 N19_32 Fe32_202 5(2) . . . . ?
C18A_32 C18_32 N19_32 Fe32_202 -173(3) . . . . ?
C18_32 N19_32 O20_32 B14_32 174(2) . . . . ?
Fe32_202 N19_32 O20_32 B14_32 -15(4) . . . . ?
O26_32 B14_32 O20_32 N19_32 70(3) . . . . ?
O13_32 B14_32 O20_32 N19_32 -48(3) . . . . ?
C27_32 B14_32 O20_32 N19_32 -168(2) . . . . ?
O8_32 B7_32 O21_32 N22_32 -57(3) . . . . ?
O15_32 B7_32 O21_32 N22_32 69(3) . . . . ?
C1_32 B7_32 O21_32 N22_32 -175.5(19) . . . . ?
B7_32 O21_32 N22_32 C23_32 169(2) . . . . ?
B7_32 O21_32 N22_32 Fe32_202 -13(3) . . . . ?
O21_32 N22_32 C23_32 C24_32 178(2) . . . . ?
Fe32_202 N22_32 C23_32 C24_32 1(2) . . . . ?
O21_32 N22_32 C23_32 C23A_32 0(2) . . . . ?
Fe32_202 N22_32 C23_32 C23A_32 -178(2) . . . . ?
N22_32 C23_32 C24_32 N25_32 2(2) . . . . ?
C23A_32 C23_32 C24_32 N25_32 -179(2) . . . . ?
N22_32 C23_32 C24_32 C24A_32 -177(2) . . . . ?
C23A_32 C23_32 C24_32 C24A_32 2(3) . . . . ?
C23_32 C24_32 N25_32 O26_32 179(2) . . . . ?
C24A_32 C24_32 N25_32 O26_32 -2(3) . . . . ?
C23_32 C24_32 N25_32 Fe32_202 -4(2) . . . . ?
C24A_32 C24_32 N25_32 Fe32_202 175(2) . . . . ?
C24_32 N25_32 O26_32 B14_32 164(2) . . . . ?
Fe32_202 N25_32 O26_32 B14_32 -14(3) . . . . ?
O20_32 B14_32 O26_32 N25_32 -52(3) . . . . ?
O13_32 B14_32 O26_32 N25_32 71(3) . . . . ?
C27_32 B14_32 O26_32 N25_32 -175(2) . . . . ?
O20_32 B14_32 C27_32 C28_32 -137(2) . . . . ?
O26_32 B14_32 C27_32 C28_32 -15(3) . . . . ?
O13_32 B14_32 C27_32 C28_32 99(2) . . . . ?
O20_32 B14_32 C27_32 C32_32 47(3) . . . . ?
O26_32 B14_32 C27_32 C32_32 168(2) . . . . ?
O13_32 B14_32 C27_32 C32_32 -77(2) . . . . ?
C32_32 C27_32 C28_32 N29_32 0.2(19) . . . . ?
B14_32 C27_32 C28_32 N29_32 -177(2) . . . . ?
C27_32 C28_32 N29_32 C30_32 0(2) . . . . ?
C27_32 C28_32 N29_32 Pd26_201 -177.3(18) . . . . ?
C28_32 N29_32 C30_32 C31_32 -1(2) . . . . ?
Pd26_201 N29_32 C30_32 C31_32 176.9(19) . . . . ?
N29_32 C30_32 C31_32 C32_32 0(2) . . . . ?
C30_32 C31_32 C32_32 C27_32 0(2) . . . . ?
C28_32 C27_32 C32_32 C31_32 -0.6(18) . . . . ?
B14_32 C27_32 C32_32 C31_32 176(2) . . . . ?
C14_61 B1_61 C2_61 C7_61 134.1(19) . . . . ?
C20_61 B1_61 C2_61 C7_61 -104.4(19) . . . . ?
C8_61 B1_61 C2_61 C7_61 17(2) . . . . ?
C14_61 B1_61 C2_61 C3_61 -47(2) . . . . ?
C20_61 B1_61 C2_61 C3_61 74(2) . . . . ?
C8_61 B1_61 C2_61 C3_61 -163.9(18) . . . . ?
C7_61 C2_61 C3_61 C4_61 0.9(18) . . . . ?
B1_61 C2_61 C3_61 C4_61 -178(2) . . . . ?
C2_61 C3_61 C4_61 C5_61 0(2) . . . . ?
C3_61 C4_61 C5_61 C6_61 0(2) . . . . ?
C4_61 C5_61 C6_61 C7_61 -1(2) . . . . ?
C5_61 C6_61 C7_61 C2_61 2(2) . . . . ?
C3_61 C2_61 C7_61 C6_61 -1.7(18) . . . . ?
B1_61 C2_61 C7_61 C6_61 177(2) . . . . ?
C2_61 B1_61 C8_61 C9_61 -77(2) . . . . ?
C14_61 B1_61 C8_61 C9_61 163.4(18) . . . . ?
C20_61 B1_61 C8_61 C9_61 42(2) . . . . ?
C2_61 B1_61 C8_61 C13_61 102.5(19) . . . . ?
C14_61 B1_61 C8_61 C13_61 -17(2) . . . . ?
C20_61 B1_61 C8_61 C13_61 -137.8(19) . . . . ?
C13_61 C8_61 C9_61 C10_61 -0.6(18) . . . . ?
B1_61 C8_61 C9_61 C10_61 179(2) . . . . ?
C8_61 C9_61 C10_61 C11_61 1(2) . . . . ?
C9_61 C10_61 C11_61 C12_61 0(2) . . . . ?
C10_61 C11_61 C12_61 C13_61 0(2) . . . . ?
C11_61 C12_61 C13_61 C8_61 0(2) . . . . ?
C9_61 C8_61 C13_61 C12_61 0.3(18) . . . . ?
B1_61 C8_61 C13_61 C12_61 -180(2) . . . . ?
C2_61 B1_61 C20_61 C21_61 -31(2) . . . . ?
C14_61 B1_61 C20_61 C21_61 90(2) . . . . ?
C8_61 B1_61 C20_61 C21_61 -152(2) . . . . ?
C2_61 B1_61 C20_61 C25_61 150(2) . . . . ?
C14_61 B1_61 C20_61 C25_61 -89(2) . . . . ?
C8_61 B1_61 C20_61 C25_61 30(2) . . . . ?
C2_61 B1_61 C14_61 C19_61 143.5(18) . . . . ?
C20_61 B1_61 C14_61 C19_61 24(2) . . . . ?
C8_61 B1_61 C14_61 C19_61 -97.8(19) . . . . ?
C2_61 B1_61 C14_61 C15_61 -38(2) . . . . ?
C20_61 B1_61 C14_61 C15_61 -157.9(18) . . . . ?
C8_61 B1_61 C14_61 C15_61 80.5(19) . . . . ?
C21_61 C20_61 C25_61 C24_61 -1.1(19) . . . . ?
B1_61 C20_61 C25_61 C24_61 178(2) . . . . ?
C19_61 C14_61 C15_61 C16_61 -0.1(18) . . . . ?
B1_61 C14_61 C15_61 C16_61 -179(2) . . . . ?
C20_61 C25_61 C24_61 C23_61 0(2) . . . . ?
C14_61 C15_61 C16_61 C17_61 1(2) . . . . ?
C25_61 C24_61 C23_61 C22_61 1(2) . . . . ?
C15_61 C16_61 C17_61 C18_61 0(2) . . . . ?
C24_61 C23_61 C22_61 C21_61 -1(2) . . . . ?
C16_61 C17_61 C18_61 C19_61 -1(2) . . . . ?
C23_61 C22_61 C21_61 C20_61 0(2) . . . . ?
C25_61 C20_61 C21_61 C22_61 0.9(19) . . . . ?
B1_61 C20_61 C21_61 C22_61 -178(2) . . . . ?
C17_61 C18_61 C19_61 C14_61 1(2) . . . . ?
C15_61 C14_61 C19_61 C18_61 -0.9(18) . . . . ?
B1_61 C14_61 C19_61 C18_61 178(2) . . . . ?
C18_22 N19_22 Fe22_202 N25_22 154.3(17) . . . . ?
O20_22 N19_22 Fe22_202 N25_22 -31.4(19) . . . . ?
C18_22 N19_22 Fe22_202 N9_22 -58(3) . . . . ?
O20_22 N19_22 Fe22_202 N9_22 116(2) . . . . ?
C18_22 N19_22 Fe22_202 N12_22 -120.7(17) . . . . ?
O20_22 N19_22 Fe22_202 N12_22 53.5(19) . . . . ?
C18_22 N19_22 Fe22_202 N22_22 78.6(18) . . . . ?
O20_22 N19_22 Fe22_202 N22_22 -107.1(19) . . . . ?
C18_22 N19_22 Fe22_202 N16_22 0.9(16) . . . . ?
O20_22 N19_22 Fe22_202 N16_22 175(2) . . . . ?
C11_26 N12_26 Fe26_202 N25_26 -142.4(19) . . . . ?
O13_26 N12_26 Fe26_202 N25_26 36(2) . . . . ?
C11_26 N12_26 Fe26_202 N16_26 69(2) . . . . ?
O13_26 N12_26 Fe26_202 N16_26 -113(2) . . . . ?
C11_26 N12_26 Fe26_202 N19_26 133.2(19) . . . . ?
O13_26 N12_26 Fe26_202 N19_26 -48(2) . . . . ?
C11_26 N12_26 Fe26_202 N22_26 -71(2) . . . . ?
O13_26 N12_26 Fe26_202 N22_26 107(2) . . . . ?
C11_26 N12_26 Fe26_202 N9_26 2.7(18) . . . . ?
O13_26 N12_26 Fe26_202 N9_26 -179(2) . . . . ?
C18_32 N19_32 Fe32_202 N12_32 -141(2) . . . . ?
O20_32 N19_32 Fe32_202 N12_32 49(3) . . . . ?
C18_32 N19_32 Fe32_202 N16_32 -6(2) . . . . ?
O20_32 N19_32 Fe32_202 N16_32 -176(3) . . . . ?
C18_32 N19_32 Fe32_202 N9_32 -74(3) . . . . ?
O20_32 N19_32 Fe32_202 N9_32 116(3) . . . . ?
C18_32 N19_32 Fe32_202 N25_32 136(2) . . . . ?
O20_32 N19_32 Fe32_202 N25_32 -34(3) . . . . ?
C18_32 N19_32 Fe32_202 N22_32 68(2) . . . . ?
O20_32 N19_32 Fe32_202 N22_32 -102(2) . . . . ?
C11_32 N12_32 Fe32_202 N19_32 151.9(19) . . . . ?
O13_32 N12_32 Fe32_202 N19_32 -33(2) . . . . ?
C11_32 N12_32 Fe32_202 N16_32 78(2) . . . . ?
O13_32 N12_32 Fe32_202 N16_32 -107(2) . . . . ?
C11_32 N12_32 Fe32_202 N9_32 3.6(18) . . . . ?
O13_32 N12_32 Fe32_202 N9_32 179(3) . . . . ?
C11_32 N12_32 Fe32_202 N25_32 -123.1(19) . . . . ?
O13_32 N12_32 Fe32_202 N25_32 52(2) . . . . ?
C11_32 N12_32 Fe32_202 N22_32 -62(2) . . . . ?
O13_32 N12_32 Fe32_202 N22_32 114(2) . . . . ?
C8_52 B1_52 C20_52 C25_52 42(2) . . . . ?
C14_52 B1_52 C20_52 C25_52 -80.7(19) . . . . ?
C2_52 B1_52 C20_52 C25_52 159.1(17) . . . . ?
C8_52 B1_52 C20_52 C21_52 -137.4(18) . . . . ?
C14_52 B1_52 C20_52 C21_52 100.2(19) . . . . ?
C2_52 B1_52 C20_52 C21_52 -20.0(19) . . . . ?
C20_52 B1_52 C2_52 C3_52 84.6(19) . . . . ?
C8_52 B1_52 C2_52 C3_52 -155.1(18) . . . . ?
C14_52 B1_52 C2_52 C3_52 -37(2) . . . . ?
C20_52 B1_52 C2_52 C7_52 -95.9(19) . . . . ?
C8_52 B1_52 C2_52 C7_52 24(2) . . . . ?
C14_52 B1_52 C2_52 C7_52 142.5(18) . . . . ?
C21_52 C20_52 C25_52 C24_52 -0.9(18) . . . . ?
B1_52 C20_52 C25_52 C24_52 180(2) . . . . ?
C7_52 C2_52 C3_52 C4_52 -0.4(18) . . . . ?
B1_52 C2_52 C3_52 C4_52 179(2) . . . . ?
C20_52 C25_52 C24_52 C23_52 0(2) . . . . ?
C2_52 C3_52 C4_52 C5_52 1(2) . . . . ?
C25_52 C24_52 C23_52 C22_52 0(2) . . . . ?
C3_52 C4_52 C5_52 C6_52 0(2) . . . . ?
C24_52 C23_52 C22_52 C21_52 0(2) . . . . ?
C4_52 C5_52 C6_52 C7_52 -1(2) . . . . ?
C23_52 C22_52 C21_52 C20_52 0(2) . . . . ?
C25_52 C20_52 C21_52 C22_52 0.8(18) . . . . ?
B1_52 C20_52 C21_52 C22_52 -180(2) . . . . ?
C5_52 C6_52 C7_52 C2_52 1(2) . . . . ?
C3_52 C2_52 C7_52 C6_52 -0.5(18) . . . . ?
B1_52 C2_52 C7_52 C6_52 -180(2) . . . . ?
C20_52 B1_52 C14_52 C15_52 -155.6(18) . . . . ?
C8_52 B1_52 C14_52 C15_52 80.3(19) . . . . ?
C2_52 B1_52 C14_52 C15_52 -37(2) . . . . ?
C20_52 B1_52 C14_52 C19_52 21(2) . . . . ?
C8_52 B1_52 C14_52 C19_52 -103.3(18) . . . . ?
C2_52 B1_52 C14_52 C19_52 139.3(17) . . . . ?
C20_52 B1_52 C8_52 C13_52 -165.5(17) . . . . ?
C14_52 B1_52 C8_52 C13_52 -41.3(19) . . . . ?
C2_52 B1_52 C8_52 C13_52 77.5(19) . . . . ?
C20_52 B1_52 C8_52 C9_52 19(2) . . . . ?
C14_52 B1_52 C8_52 C9_52 143.7(17) . . . . ?
C2_52 B1_52 C8_52 C9_52 -97.5(18) . . . . ?
C15_52 C14_52 C19_52 C18_52 2.8(18) . . . . ?
B1_52 C14_52 C19_52 C18_52 -174(2) . . . . ?
C13_52 C8_52 C9_52 C10_52 -2.7(18) . . . . ?
B1_52 C8_52 C9_52 C10_52 173(2) . . . . ?
C14_52 C19_52 C18_52 C17_52 -1(2) . . . . ?
C8_52 C9_52 C10_52 C11_52 1(2) . . . . ?
C19_52 C18_52 C17_52 C16_52 -1(2) . . . . ?
C9_52 C10_52 C11_52 C12_52 1(2) . . . . ?
C18_52 C17_52 C16_52 C15_52 2(2) . . . . ?
C10_52 C11_52 C12_52 C13_52 0(2) . . . . ?
C17_52 C16_52 C15_52 C14_52 0(2) . . . . ?
C19_52 C14_52 C15_52 C16_52 -2.6(18) . . . . ?
B1_52 C14_52 C15_52 C16_52 174(2) . . . . ?
C11_52 C12_52 C13_52 C8_52 -2(2) . . . . ?
C9_52 C8_52 C13_52 C12_52 3.2(18) . . . . ?
B1_52 C8_52 C13_52 C12_52 -172(2) . . . . ?
C8_53 B1_53 C2_53 C7_53 -11(2) . . . . ?
C20_53 B1_53 C2_53 C7_53 -131(2) . . . . ?
C14_53 B1_53 C2_53 C7_53 105(2) . . . . ?
C8_53 B1_53 C2_53 C3_53 174.8(18) . . . . ?
C20_53 B1_53 C2_53 C3_53 55(2) . . . . ?
C14_53 B1_53 C2_53 C3_53 -68.5(19) . . . . ?
C7_53 C2_53 C3_53 C4_53 -4.5(19) . . . . ?
B1_53 C2_53 C3_53 C4_53 170(2) . . . . ?
C2_53 C3_53 C4_53 C5_53 1(2) . . . . ?
C3_53 C4_53 C5_53 C6_53 2(2) . . . . ?
C4_53 C5_53 C6_53 C7_53 -2(2) . . . . ?
C5_53 C6_53 C7_53 C2_53 -2(2) . . . . ?
C3_53 C2_53 C7_53 C6_53 4.9(19) . . . . ?
B1_53 C2_53 C7_53 C6_53 -169(2) . . . . ?
C20_53 B1_53 C8_53 C9_53 64(2) . . . . ?
C2_53 B1_53 C8_53 C9_53 -66(2) . . . . ?
C14_53 B1_53 C8_53 C9_53 -179.5(19) . . . . ?
C20_53 B1_53 C8_53 C13_53 -114.5(19) . . . . ?
C2_53 B1_53 C8_53 C13_53 116(2) . . . . ?
C14_53 B1_53 C8_53 C13_53 2(2) . . . . ?
C13_53 C8_53 C9_53 C10_53 2.3(19) . . . . ?
B1_53 C8_53 C9_53 C10_53 -176(2) . . . . ?
C8_53 C9_53 C10_53 C11_53 -1(2) . . . . ?
C9_53 C10_53 C11_53 C12_53 0(2) . . . . ?
C10_53 C11_53 C12_53 C13_53 1(2) . . . . ?
C11_53 C12_53 C13_53 C8_53 1(2) . . . . ?
C9_53 C8_53 C13_53 C12_53 -2.0(18) . . . . ?
B1_53 C8_53 C13_53 C12_53 176(2) . . . . ?
C8_53 B1_53 C14_53 C19_53 -128.4(18) . . . . ?
C20_53 B1_53 C14_53 C19_53 -18(2) . . . . ?
C2_53 B1_53 C14_53 C19_53 111.8(18) . . . . ?
C8_53 B1_53 C14_53 C15_53 56.8(19) . . . . ?
C20_53 B1_53 C14_53 C15_53 167.7(17) . . . . ?
C2_53 B1_53 C14_53 C15_53 -62.9(18) . . . . ?
C19_53 C14_53 C15_53 C16_53 -2.6(18) . . . . ?
B1_53 C14_53 C15_53 C16_53 173(2) . . . . ?
C14_53 C15_53 C16_53 C17_53 0(2) . . . . ?
C15_53 C16_53 C17_53 C18_53 2(2) . . . . ?
C16_53 C17_53 C18_53 C19_53 0(2) . . . . ?
C17_53 C18_53 C19_53 C14_53 -3(2) . . . . ?
C15_53 C14_53 C19_53 C18_53 4.1(18) . . . . ?
B1_53 C14_53 C19_53 C18_53 -171(2) . . . . ?
C8_53 B1_53 C20_53 C25_53 -118.0(19) . . . . ?
C2_53 B1_53 C20_53 C25_53 7(2) . . . . ?
C14_53 B1_53 C20_53 C25_53 127.0(19) . . . . ?
C8_53 B1_53 C20_53 C21_53 60(2) . . . . ?
C2_53 B1_53 C20_53 C21_53 -175.2(19) . . . . ?
C14_53 B1_53 C20_53 C21_53 -55(2) . . . . ?
C25_53 C20_53 C21_53 C22_53 0.4(19) . . . . ?
B1_53 C20_53 C21_53 C22_53 -178(2) . . . . ?
C20_53 C21_53 C22_53 C23_53 0(2) . . . . ?
C21_53 C22_53 C23_53 C24_53 -1(2) . . . . ?
C22_53 C23_53 C24_53 C25_53 0(2) . . . . ?
C23_53 C24_53 C25_53 C20_53 1(2) . . . . ?
C21_53 C20_53 C25_53 C24_53 -0.9(19) . . . . ?
B1_53 C20_53 C25_53 C24_53 177(2) . . . . ?
C14_54 B1_54 C2_54 C7_54 119.1(19) . . . . ?
C8_54 B1_54 C2_54 C7_54 1(2) . . . . ?
C20_54 B1_54 C2_54 C7_54 -119.1(19) . . . . ?
C14_54 B1_54 C2_54 C3_54 -64(2) . . . . ?
C8_54 B1_54 C2_54 C3_54 177.4(18) . . . . ?
C20_54 B1_54 C2_54 C3_54 58(2) . . . . ?
C7_54 C2_54 C3_54 C4_54 1.1(19) . . . . ?
B1_54 C2_54 C3_54 C4_54 -176(2) . . . . ?
C2_54 C3_54 C4_54 C5_54 1(2) . . . . ?
C3_54 C4_54 C5_54 C6_54 -2(2) . . . . ?
C4_54 C5_54 C6_54 C7_54 1(2) . . . . ?
C5_54 C6_54 C7_54 C2_54 1(2) . . . . ?
C3_54 C2_54 C7_54 C6_54 -1.9(18) . . . . ?
B1_54 C2_54 C7_54 C6_54 175(2) . . . . ?
C14_54 B1_54 C8_54 C13_54 -40(2) . . . . ?
C20_54 B1_54 C8_54 C13_54 -161.7(18) . . . . ?
C2_54 B1_54 C8_54 C13_54 80(2) . . . . ?
C14_54 B1_54 C8_54 C9_54 135.4(18) . . . . ?
C20_54 B1_54 C8_54 C9_54 14(2) . . . . ?
C2_54 B1_54 C8_54 C9_54 -104.7(19) . . . . ?
C9_54 C8_54 C13_54 C12_54 0.3(18) . . . . ?
B1_54 C8_54 C13_54 C12_54 176(2) . . . . ?
C13_54 C8_54 C9_54 C10_54 1.2(18) . . . . ?
B1_54 C8_54 C9_54 C10_54 -175(2) . . . . ?
C8_54 C13_54 C12_54 C11_54 -1(2) . . . . ?
C8_54 C9_54 C10_54 C11_54 -2(2) . . . . ?
C13_54 C12_54 C11_54 C10_54 1(2) . . . . ?
C9_54 C10_54 C11_54 C12_54 0(2) . . . . ?
C14_54 B1_54 C20_54 C21_54 -7(2) . . . . ?
C8_54 B1_54 C20_54 C21_54 111(2) . . . . ?
C2_54 B1_54 C20_54 C21_54 -125(2) . . . . ?
C14_54 B1_54 C20_54 C25_54 171.9(19) . . . . ?
C8_54 B1_54 C20_54 C25_54 -71(2) . . . . ?
C2_54 B1_54 C20_54 C25_54 53(2) . . . . ?
C8_54 B1_54 C14_54 C19_54 -68.0(19) . . . . ?
C20_54 B1_54 C14_54 C19_54 51(2) . . . . ?
C2_54 B1_54 C14_54 C19_54 168.1(17) . . . . ?
C8_54 B1_54 C14_54 C15_54 110.5(18) . . . . ?
C20_54 B1_54 C14_54 C15_54 -130.9(18) . . . . ?
C2_54 B1_54 C14_54 C15_54 -13(2) . . . . ?
C25_54 C20_54 C21_54 C22_54 -0.4(19) . . . . ?
B1_54 C20_54 C21_54 C22_54 178(2) . . . . ?
C19_54 C14_54 C15_54 C16_54 -0.9(18) . . . . ?
B1_54 C14_54 C15_54 C16_54 -180(2) . . . . ?
C20_54 C21_54 C22_54 C23_54 0(2) . . . . ?
C14_54 C15_54 C16_54 C17_54 1(2) . . . . ?
C21_54 C22_54 C23_54 C24_54 0(2) . . . . ?
C15_54 C16_54 C17_54 C18_54 0(2) . . . . ?
C22_54 C23_54 C24_54 C25_54 0(2) . . . . ?
C16_54 C17_54 C18_54 C19_54 -1(2) . . . . ?
C23_54 C24_54 C25_54 C20_54 -1(2) . . . . ?
C21_54 C20_54 C25_54 C24_54 1.2(19) . . . . ?
B1_54 C20_54 C25_54 C24_54 -177(2) . . . . ?
C17_54 C18_54 C19_54 C14_54 1(2) . . . . ?
C15_54 C14_54 C19_54 C18_54 -0.1(18) . . . . ?
B1_54 C14_54 C19_54 C18_54 179(2) . . . . ?
C8_55 B1_55 C14_55 C19_55 -111.3(16) . . . . ?
C20_55 B1_55 C14_55 C19_55 9.4(18) . . . . ?
C2_55 B1_55 C14_55 C19_55 127.8(15) . . . . ?
C8_55 B1_55 C14_55 C15_55 70.2(17) . . . . ?
C20_55 B1_55 C14_55 C15_55 -169.2(15) . . . . ?
C2_55 B1_55 C14_55 C15_55 -50.8(17) . . . . ?
C8_55 B1_55 C2_55 C3_55 -158.0(16) . . . . ?
C20_55 B1_55 C2_55 C3_55 80.9(17) . . . . ?
C14_55 B1_55 C2_55 C3_55 -37.4(18) . . . . ?
C8_55 B1_55 C2_55 C7_55 22.5(19) . . . . ?
C20_55 B1_55 C2_55 C7_55 -98.6(17) . . . . ?
C14_55 B1_55 C2_55 C7_55 143.1(16) . . . . ?
C15_55 C14_55 C19_55 C18_55 0.9(17) . . . . ?
B1_55 C14_55 C19_55 C18_55 -177.7(18) . . . . ?
C7_55 C2_55 C3_55 C4_55 -0.8(18) . . . . ?
B1_55 C2_55 C3_55 C4_55 180(2) . . . . ?
C14_55 C19_55 C18_55 C17_55 0(2) . . . . ?
C2_55 C3_55 C4_55 C5_55 0(2) . . . . ?
C19_55 C18_55 C17_55 C16_55 -1(2) . . . . ?
C3_55 C4_55 C5_55 C6_55 1(2) . . . . ?
C18_55 C17_55 C16_55 C15_55 1(2) . . . . ?
C4_55 C5_55 C6_55 C7_55 -1(2) . . . . ?
C17_55 C16_55 C15_55 C14_55 0(2) . . . . ?
C19_55 C14_55 C15_55 C16_55 -0.5(17) . . . . ?
B1_55 C14_55 C15_55 C16_55 178.1(18) . . . . ?
C5_55 C6_55 C7_55 C2_55 0(2) . . . . ?
C3_55 C2_55 C7_55 C6_55 0.7(18) . . . . ?
B1_55 C2_55 C7_55 C6_55 -180(2) . . . . ?
C20_55 B1_55 C8_55 C9_55 52.0(18) . . . . ?
C2_55 B1_55 C8_55 C9_55 -69.4(18) . . . . ?
C14_55 B1_55 C8_55 C9_55 172.7(16) . . . . ?
C20_55 B1_55 C8_55 C13_55 -127.9(17) . . . . ?
C2_55 B1_55 C8_55 C13_55 110.8(17) . . . . ?
C14_55 B1_55 C8_55 C13_55 -7.2(19) . . . . ?
C13_55 C8_55 C9_55 C10_55 -0.4(18) . . . . ?
B1_55 C8_55 C9_55 C10_55 179.8(19) . . . . ?
C8_55 C9_55 C10_55 C11_55 1(2) . . . . ?
C9_55 C10_55 C11_55 C12_55 0(2) . . . . ?
C10_55 C11_55 C12_55 C13_55 0(2) . . . . ?
C11_55 C12_55 C13_55 C8_55 1(2) . . . . ?
C9_55 C8_55 C13_55 C12_55 -0.2(18) . . . . ?
B1_55 C8_55 C13_55 C12_55 179.7(19) . . . . ?
C8_55 B1_55 C20_55 C21_55 -161.0(16) . . . . ?
C2_55 B1_55 C20_55 C21_55 -38.7(18) . . . . ?
C14_55 B1_55 C20_55 C21_55 77.5(18) . . . . ?
C8_55 B1_55 C20_55 C25_55 21.6(19) . . . . ?
C2_55 B1_55 C20_55 C25_55 143.9(16) . . . . ?
C14_55 B1_55 C20_55 C25_55 -99.9(17) . . . . ?
C21_55 C20_55 C25_55 C24_55 -1.7(18) . . . . ?
B1_55 C20_55 C25_55 C24_55 175.9(19) . . . . ?
C25_55 C20_55 C21_55 C22_55 1.3(18) . . . . ?
B1_55 C20_55 C21_55 C22_55 -176.3(19) . . . . ?
C20_55 C25_55 C24_55 C23_55 1(2) . . . . ?
C20_55 C21_55 C22_55 C23_55 0(2) . . . . ?
C25_55 C24_55 C23_55 C22_55 0(2) . . . . ?
C21_55 C22_55 C23_55 C24_55 0(2) . . . . ?
C20_56 B1_56 C2_56 C7_56 -96.8(17) . . . . ?
C14_56 B1_56 C2_56 C7_56 141.2(16) . . . . ?
C8_56 B1_56 C2_56 C7_56 21.9(19) . . . . ?
C20_56 B1_56 C2_56 C3_56 80.5(17) . . . . ?
C14_56 B1_56 C2_56 C3_56 -41.6(18) . . . . ?
C8_56 B1_56 C2_56 C3_56 -160.9(15) . . . . ?
C7_56 C2_56 C3_56 C4_56 0.0(18) . . . . ?
B1_56 C2_56 C3_56 C4_56 -177.4(19) . . . . ?
C2_56 C3_56 C4_56 C5_56 0(2) . . . . ?
C3_56 C4_56 C5_56 C6_56 0(2) . . . . ?
C4_56 C5_56 C6_56 C7_56 0(2) . . . . ?
C5_56 C6_56 C7_56 C2_56 1(2) . . . . ?
C3_56 C2_56 C7_56 C6_56 -0.6(18) . . . . ?
B1_56 C2_56 C7_56 C6_56 176.8(19) . . . . ?
C2_56 B1_56 C8_56 C13_56 118.9(16) . . . . ?
C20_56 B1_56 C8_56 C13_56 -123.5(16) . . . . ?
C14_56 B1_56 C8_56 C13_56 -2.0(18) . . . . ?
C2_56 B1_56 C8_56 C9_56 -62.6(18) . . . . ?
C20_56 B1_56 C8_56 C9_56 55.0(18) . . . . ?
C14_56 B1_56 C8_56 C9_56 176.5(15) . . . . ?
C9_56 C8_56 C13_56 C12_56 0.5(18) . . . . ?
B1_56 C8_56 C13_56 C12_56 179.1(19) . . . . ?
C13_56 C8_56 C9_56 C10_56 -1.3(18) . . . . ?
B1_56 C8_56 C9_56 C10_56 -179.9(19) . . . . ?
C8_56 C13_56 C12_56 C11_56 1(2) . . . . ?
C8_56 C9_56 C10_56 C11_56 1(2) . . . . ?
C9_56 C10_56 C11_56 C12_56 0(2) . . . . ?
C13_56 C12_56 C11_56 C10_56 -1(2) . . . . ?
C2_56 B1_56 C20_56 C25_56 164.3(15) . . . . ?
C14_56 B1_56 C20_56 C25_56 -75.8(18) . . . . ?
C8_56 B1_56 C20_56 C25_56 41.8(18) . . . . ?
C2_56 B1_56 C20_56 C21_56 -15.7(18) . . . . ?
C14_56 B1_56 C20_56 C21_56 104.2(17) . . . . ?
C8_56 B1_56 C20_56 C21_56 -138.2(16) . . . . ?
C2_56 B1_56 C14_56 C15_56 -36.6(18) . . . . ?
C20_56 B1_56 C14_56 C15_56 -154.6(16) . . . . ?
C8_56 B1_56 C14_56 C15_56 87.1(17) . . . . ?
C2_56 B1_56 C14_56 C19_56 146.8(16) . . . . ?
C20_56 B1_56 C14_56 C19_56 28.8(18) . . . . ?
C8_56 B1_56 C14_56 C19_56 -89.5(17) . . . . ?
C21_56 C20_56 C25_56 C24_56 -0.1(17) . . . . ?
B1_56 C20_56 C25_56 C24_56 180.0(18) . . . . ?
C19_56 C14_56 C15_56 C16_56 2.5(18) . . . . ?
B1_56 C14_56 C15_56 C16_56 -174.2(19) . . . . ?
C20_56 C25_56 C24_56 C23_56 0(2) . . . . ?
C14_56 C15_56 C16_56 C17_56 -1(2) . . . . ?
C25_56 C24_56 C23_56 C22_56 0(2) . . . . ?
C15_56 C16_56 C17_56 C18_56 -1(2) . . . . ?
C24_56 C23_56 C22_56 C21_56 1(2) . . . . ?
C16_56 C17_56 C18_56 C19_56 1(2) . . . . ?
C23_56 C22_56 C21_56 C20_56 0(2) . . . . ?
C25_56 C20_56 C21_56 C22_56 0.2(18) . . . . ?
B1_56 C20_56 C21_56 C22_56 -179.8(18) . . . . ?
C17_56 C18_56 C19_56 C14_56 1(2) . . . . ?
C15_56 C14_56 C19_56 C18_56 -2.7(18) . . . . ?
B1_56 C14_56 C19_56 C18_56 174.1(19) . . . . ?
C20_57 B1_57 C2_57 C3_57 71.7(17) . . . . ?
C14_57 B1_57 C2_57 C3_57 -52.4(18) . . . . ?
C8_57 B1_57 C2_57 C3_57 -166.3(15) . . . . ?
C20_57 B1_57 C2_57 C7_57 -108.9(16) . . . . ?
C14_57 B1_57 C2_57 C7_57 127.0(16) . . . . ?
C8_57 B1_57 C2_57 C7_57 13.1(18) . . . . ?
C7_57 C2_57 C3_57 C4_57 1.2(17) . . . . ?
B1_57 C2_57 C3_57 C4_57 -179.3(19) . . . . ?
C2_57 C3_57 C4_57 C5_57 0(2) . . . . ?
C3_57 C4_57 C5_57 C6_57 0(2) . . . . ?
C4_57 C5_57 C6_57 C7_57 0(2) . . . . ?
C5_57 C6_57 C7_57 C2_57 2(2) . . . . ?
C3_57 C2_57 C7_57 C6_57 -2.1(17) . . . . ?
B1_57 C2_57 C7_57 C6_57 178.5(19) . . . . ?
C2_57 B1_57 C20_57 C21_57 -22.6(19) . . . . ?
C14_57 B1_57 C20_57 C21_57 101.7(17) . . . . ?
C8_57 B1_57 C20_57 C21_57 -141.7(16) . . . . ?
C2_57 B1_57 C20_57 C25_57 155.6(16) . . . . ?
C14_57 B1_57 C20_57 C25_57 -80.1(18) . . . . ?
C8_57 B1_57 C20_57 C25_57 36.6(19) . . . . ?
C2_57 B1_57 C8_57 C9_57 -93.2(17) . . . . ?
C20_57 B1_57 C8_57 C9_57 26.5(19) . . . . ?
C14_57 B1_57 C8_57 C9_57 147.7(16) . . . . ?
C2_57 B1_57 C8_57 C13_57 85.5(17) . . . . ?
C20_57 B1_57 C8_57 C13_57 -154.8(16) . . . . ?
C14_57 B1_57 C8_57 C13_57 -33.7(17) . . . . ?
C25_57 C20_57 C21_57 C22_57 -1.0(18) . . . . ?
B1_57 C20_57 C21_57 C22_57 177(2) . . . . ?
C13_57 C8_57 C9_57 C10_57 -1.8(18) . . . . ?
B1_57 C8_57 C9_57 C10_57 176.9(19) . . . . ?
C20_57 C21_57 C22_57 C23_57 1(2) . . . . ?
C8_57 C9_57 C10_57 C11_57 1(2) . . . . ?
C21_57 C22_57 C23_57 C24_57 0(2) . . . . ?
C9_57 C10_57 C11_57 C12_57 0(2) . . . . ?
C22_57 C23_57 C24_57 C25_57 -1(2) . . . . ?
C10_57 C11_57 C12_57 C13_57 0(2) . . . . ?
C23_57 C24_57 C25_57 C20_57 1(2) . . . . ?
C21_57 C20_57 C25_57 C24_57 -0.1(18) . . . . ?
B1_57 C20_57 C25_57 C24_57 -178.5(19) . . . . ?
C11_57 C12_57 C13_57 C8_57 -1(2) . . . . ?
C9_57 C8_57 C13_57 C12_57 2.2(18) . . . . ?
B1_57 C8_57 C13_57 C12_57 -176.5(19) . . . . ?
C2_57 B1_57 C14_57 C15_57 -14.0(18) . . . . ?
C20_57 B1_57 C14_57 C15_57 -136.4(15) . . . . ?
C8_57 B1_57 C14_57 C15_57 102.1(15) . . . . ?
C2_57 B1_57 C14_57 C19_57 172.4(14) . . . . ?
C20_57 B1_57 C14_57 C19_57 49.9(17) . . . . ?
C8_57 B1_57 C14_57 C19_57 -71.6(16) . . . . ?
C15_57 C14_57 C19_57 C18_57 -4.0(17) . . . . ?
B1_57 C14_57 C19_57 C18_57 170.1(18) . . . . ?
C14_57 C19_57 C18_57 C17_57 2(2) . . . . ?
C19_57 C18_57 C17_57 C16_57 1(2) . . . . ?
C18_57 C17_57 C16_57 C15_57 -2(2) . . . . ?
C17_57 C16_57 C15_57 C14_57 0(2) . . . . ?
C19_57 C14_57 C15_57 C16_57 3.1(17) . . . . ?
B1_57 C14_57 C15_57 C16_57 -170.8(18) . . . . ?
C8_58 B1_58 C2_58 C3_58 -179.0(15) . . . . ?
C20_58 B1_58 C2_58 C3_58 61.2(18) . . . . ?
C14_58 B1_58 C2_58 C3_58 -59.3(17) . . . . ?
C8_58 B1_58 C2_58 C7_58 -1.6(18) . . . . ?
C20_58 B1_58 C2_58 C7_58 -121.3(17) . . . . ?
C14_58 B1_58 C2_58 C7_58 118.1(16) . . . . ?
C3_58 C2_58 C7_58 C6_58 -1.1(18) . . . . ?
B1_58 C2_58 C7_58 C6_58 -178.7(19) . . . . ?
C7_58 C2_58 C3_58 C4_58 1.3(18) . . . . ?
B1_58 C2_58 C3_58 C4_58 178.9(19) . . . . ?
C2_58 C7_58 C6_58 C5_58 0(2) . . . . ?
C2_58 C3_58 C4_58 C5_58 0(2) . . . . ?
C7_58 C6_58 C5_58 C4_58 1(2) . . . . ?
C3_58 C4_58 C5_58 C6_58 -1(2) . . . . ?
C20_58 B1_58 C8_58 C13_58 -142.6(16) . . . . ?
C2_58 B1_58 C8_58 C13_58 92.8(17) . . . . ?
C14_58 B1_58 C8_58 C13_58 -22.9(18) . . . . ?
C20_58 B1_58 C8_58 C9_58 39.8(18) . . . . ?
C2_58 B1_58 C8_58 C9_58 -84.9(17) . . . . ?
C14_58 B1_58 C8_58 C9_58 159.4(15) . . . . ?
C13_58 C8_58 C9_58 C10_58 -1.1(18) . . . . ?
B1_58 C8_58 C9_58 C10_58 176.8(19) . . . . ?
C8_58 C9_58 C10_58 C11_58 1(2) . . . . ?
C9_58 C10_58 C11_58 C12_58 0(2) . . . . ?
C10_58 C11_58 C12_58 C13_58 0(2) . . . . ?
C11_58 C12_58 C13_58 C8_58 -1(2) . . . . ?
C9_58 C8_58 C13_58 C12_58 1.0(18) . . . . ?
B1_58 C8_58 C13_58 C12_58 -176.8(19) . . . . ?
C8_58 B1_58 C20_58 C25_58 46.7(18) . . . . ?
C2_58 B1_58 C20_58 C25_58 167.4(16) . . . . ?
C14_58 B1_58 C20_58 C25_58 -74.3(18) . . . . ?
C8_58 B1_58 C20_58 C21_58 -136.2(17) . . . . ?
C2_58 B1_58 C20_58 C21_58 -15(2) . . . . ?
C14_58 B1_58 C20_58 C21_58 102.8(18) . . . . ?
C8_58 B1_58 C14_58 C15_58 70.7(17) . . . . ?
C20_58 B1_58 C14_58 C15_58 -171.1(15) . . . . ?
C2_58 B1_58 C14_58 C15_58 -47.0(17) . . . . ?
C8_58 B1_58 C14_58 C19_58 -107.4(16) . . . . ?
C20_58 B1_58 C14_58 C19_58 10.7(18) . . . . ?
C2_58 B1_58 C14_58 C19_58 134.9(16) . . . . ?
C21_58 C20_58 C25_58 C24_58 -1.4(18) . . . . ?
B1_58 C20_58 C25_58 C24_58 176(2) . . . . ?
C19_58 C14_58 C15_58 C16_58 0.1(18) . . . . ?
B1_58 C14_58 C15_58 C16_58 -178.2(19) . . . . ?
C20_58 C25_58 C24_58 C23_58 0(2) . . . . ?
C14_58 C15_58 C16_58 C17_58 0(2) . . . . ?
C25_58 C24_58 C23_58 C22_58 1(2) . . . . ?
C15_58 C16_58 C17_58 C18_58 -1(2) . . . . ?
C24_58 C23_58 C22_58 C21_58 0(2) . . . . ?
C16_58 C17_58 C18_58 C19_58 0(2) . . . . ?
C23_58 C22_58 C21_58 C20_58 -1(2) . . . . ?
C25_58 C20_58 C21_58 C22_58 1.9(18) . . . . ?
B1_58 C20_58 C21_58 C22_58 -175(2) . . . . ?
C17_58 C18_58 C19_58 C14_58 0(2) . . . . ?
C15_58 C14_58 C19_58 C18_58 -0.5(18) . . . . ?
B1_58 C14_58 C19_58 C18_58 177.8(19) . . . . ?
C8_59 B1_59 C20_59 C25_59 40(2) . . . . ?
C14_59 B1_59 C20_59 C25_59 -81(2) . . . . ?
C2_59 B1_59 C20_59 C25_59 161(2) . . . . ?
C8_59 B1_59 C20_59 C21_59 -140(2) . . . . ?
C14_59 B1_59 C20_59 C21_59 99(2) . . . . ?
C2_59 B1_59 C20_59 C21_59 -19(2) . . . . ?
C8_59 B1_59 C2_59 C7_59 24(2) . . . . ?
C20_59 B1_59 C2_59 C7_59 -97(2) . . . . ?
C14_59 B1_59 C2_59 C7_59 145.0(19) . . . . ?
C8_59 B1_59 C2_59 C3_59 -154.8(19) . . . . ?
C20_59 B1_59 C2_59 C3_59 84(2) . . . . ?
C14_59 B1_59 C2_59 C3_59 -34(2) . . . . ?
C25_59 C20_59 C21_59 C22_59 -0.3(19) . . . . ?
B1_59 C20_59 C21_59 C22_59 180(2) . . . . ?
C7_59 C2_59 C3_59 C4_59 -0.2(18) . . . . ?
B1_59 C2_59 C3_59 C4_59 179(2) . . . . ?
C20_59 C21_59 C22_59 C23_59 1(2) . . . . ?
C2_59 C3_59 C4_59 C5_59 1(2) . . . . ?
C21_59 C22_59 C23_59 C24_59 0(2) . . . . ?
C3_59 C4_59 C5_59 C6_59 0(2) . . . . ?
C22_59 C23_59 C24_59 C25_59 0(2) . . . . ?
C4_59 C5_59 C6_59 C7_59 0(2) . . . . ?
C23_59 C24_59 C25_59 C20_59 0(2) . . . . ?
C21_59 C20_59 C25_59 C24_59 0.1(19) . . . . ?
B1_59 C20_59 C25_59 C24_59 180(2) . . . . ?
C5_59 C6_59 C7_59 C2_59 1(2) . . . . ?
C3_59 C2_59 C7_59 C6_59 -0.5(19) . . . . ?
B1_59 C2_59 C7_59 C6_59 -179(2) . . . . ?
C20_59 B1_59 C8_59 C9_59 39(2) . . . . ?
C14_59 B1_59 C8_59 C9_59 157.7(18) . . . . ?
C2_59 B1_59 C8_59 C9_59 -83.8(19) . . . . ?
C20_59 B1_59 C8_59 C13_59 -140.9(18) . . . . ?
C14_59 B1_59 C8_59 C13_59 -22(2) . . . . ?
C2_59 B1_59 C8_59 C13_59 96.4(19) . . . . ?
C13_59 C8_59 C9_59 C10_59 0.7(18) . . . . ?
B1_59 C8_59 C9_59 C10_59 -179(2) . . . . ?
C8_59 C9_59 C10_59 C11_59 0(2) . . . . ?
C9_59 C10_59 C11_59 C12_59 -1(2) . . . . ?
C10_59 C11_59 C12_59 C13_59 1(2) . . . . ?
C11_59 C12_59 C13_59 C8_59 0(2) . . . . ?
C9_59 C8_59 C13_59 C12_59 -1.0(18) . . . . ?
B1_59 C8_59 C13_59 C12_59 179(2) . . . . ?
C8_59 B1_59 C14_59 C15_59 73(2) . . . . ?
C20_59 B1_59 C14_59 C15_59 -166.7(19) . . . . ?
C2_59 B1_59 C14_59 C15_59 -46(2) . . . . ?
C8_59 B1_59 C14_59 C19_59 -108.1(19) . . . . ?
C20_59 B1_59 C14_59 C19_59 12(2) . . . . ?
C2_59 B1_59 C14_59 C19_59 132.5(19) . . . . ?
C19_59 C14_59 C15_59 C16_59 -0.6(19) . . . . ?
B1_59 C14_59 C15_59 C16_59 178(2) . . . . ?
C14_59 C15_59 C16_59 C17_59 -1(2) . . . . ?
C15_59 C16_59 C17_59 C18_59 1(2) . . . . ?
C16_59 C17_59 C18_59 C19_59 0(2) . . . . ?
C17_59 C18_59 C19_59 C14_59 -2(2) . . . . ?
C15_59 C14_59 C19_59 C18_59 1.9(18) . . . . ?
B1_59 C14_59 C19_59 C18_59 -177(2) . . . . ?
C14_60 B1_60 C8_60 C9_60 -173.8(17) . . . . ?
C20_60 B1_60 C8_60 C9_60 66.9(19) . . . . ?
C2_60 B1_60 C8_60 C9_60 -58(2) . . . . ?
C14_60 B1_60 C8_60 C13_60 5(2) . . . . ?
C20_60 B1_60 C8_60 C13_60 -113.9(18) . . . . ?
C2_60 B1_60 C8_60 C13_60 121.2(19) . . . . ?
C8_60 B1_60 C2_60 C7_60 -1(2) . . . . ?
C14_60 B1_60 C2_60 C7_60 118.4(19) . . . . ?
C20_60 B1_60 C2_60 C7_60 -118(2) . . . . ?
C8_60 B1_60 C2_60 C3_60 178.9(18) . . . . ?
C14_60 B1_60 C2_60 C3_60 -62(2) . . . . ?
C20_60 B1_60 C2_60 C3_60 62(2) . . . . ?
C9_60 C8_60 C13_60 C12_60 0.8(18) . . . . ?
B1_60 C8_60 C13_60 C12_60 -178(2) . . . . ?
C7_60 C2_60 C3_60 C4_60 -0.7(19) . . . . ?
B1_60 C2_60 C3_60 C4_60 179(2) . . . . ?
C8_60 C13_60 C12_60 C11_60 0(2) . . . . ?
C2_60 C3_60 C4_60 C5_60 0(2) . . . . ?
C13_60 C12_60 C11_60 C10_60 0(2) . . . . ?
C3_60 C4_60 C5_60 C6_60 1(2) . . . . ?
C12_60 C11_60 C10_60 C9_60 1(2) . . . . ?
C4_60 C5_60 C6_60 C7_60 -1(2) . . . . ?
C11_60 C10_60 C9_60 C8_60 0(2) . . . . ?
C13_60 C8_60 C9_60 C10_60 -0.6(18) . . . . ?
B1_60 C8_60 C9_60 C10_60 179(2) . . . . ?
C5_60 C6_60 C7_60 C2_60 0(2) . . . . ?
C3_60 C2_60 C7_60 C6_60 0.8(18) . . . . ?
B1_60 C2_60 C7_60 C6_60 -179(2) . . . . ?
C8_60 B1_60 C20_60 C25_60 -107(2) . . . . ?
C14_60 B1_60 C20_60 C25_60 136(2) . . . . ?
C2_60 B1_60 C20_60 C25_60 18(2) . . . . ?
C8_60 B1_60 C20_60 C21_60 72(2) . . . . ?
C14_60 B1_60 C20_60 C21_60 -45(2) . . . . ?
C2_60 B1_60 C20_60 C21_60 -163(2) . . . . ?
C8_60 B1_60 C14_60 C19_60 -116(2) . . . . ?
C20_60 B1_60 C14_60 C19_60 -4(2) . . . . ?
C2_60 B1_60 C14_60 C19_60 120(2) . . . . ?
C8_60 B1_60 C14_60 C15_60 65(2) . . . . ?
C20_60 B1_60 C14_60 C15_60 176.6(19) . . . . ?
C2_60 B1_60 C14_60 C15_60 -59(2) . . . . ?
C21_60 C20_60 C25_60 C24_60 1.6(19) . . . . ?
B1_60 C20_60 C25_60 C24_60 -179(2) . . . . ?
C19_60 C14_60 C15_60 C16_60 0.1(19) . . . . ?
B1_60 C14_60 C15_60 C16_60 179(2) . . . . ?
C20_60 C25_60 C24_60 C23_60 -1(2) . . . . ?
C14_60 C15_60 C16_60 C17_60 -1(2) . . . . ?
C25_60 C24_60 C23_60 C22_60 0(2) . . . . ?
C15_60 C16_60 C17_60 C18_60 1(2) . . . . ?
C24_60 C23_60 C22_60 C21_60 0(2) . . . . ?
C16_60 C17_60 C18_60 C19_60 -1(2) . . . . ?
C23_60 C22_60 C21_60 C20_60 1(2) . . . . ?
C25_60 C20_60 C21_60 C22_60 -1.6(19) . . . . ?
B1_60 C20_60 C21_60 C22_60 179(2) . . . . ?
C17_60 C18_60 C19_60 C14_60 0(2) . . . . ?
C15_60 C14_60 C19_60 C18_60 0.6(19) . . . . ?
B1_60 C14_60 C19_60 C18_60 -179(2) . . . . ?
C14_63 B1_63 C20_63 C25_63 143.8(18) . . . . ?
C8_63 B1_63 C20_63 C25_63 -98.3(18) . . . . ?
C2_63 B1_63 C20_63 C25_63 21(2) . . . . ?
C14_63 B1_63 C20_63 C21_63 -40(2) . . . . ?
C8_63 B1_63 C20_63 C21_63 78.3(18) . . . . ?
C2_63 B1_63 C20_63 C21_63 -162.0(18) . . . . ?
C14_63 B1_63 C2_63 C7_63 108(2) . . . . ?
C8_63 B1_63 C2_63 C7_63 -11(2) . . . . ?
C20_63 B1_63 C2_63 C7_63 -125(2) . . . . ?
C14_63 B1_63 C2_63 C3_63 -74(2) . . . . ?
C8_63 B1_63 C2_63 C3_63 167(2) . . . . ?
C20_63 B1_63 C2_63 C3_63 52(2) . . . . ?
C25_63 C20_63 C21_63 C22_63 0.6(18) . . . . ?
B1_63 C20_63 C21_63 C22_63 -176(2) . . . . ?
C7_63 C2_63 C3_63 C4_63 0.5(19) . . . . ?
B1_63 C2_63 C3_63 C4_63 -177(2) . . . . ?
C20_63 C21_63 C22_63 C23_63 -1(2) . . . . ?
C2_63 C3_63 C4_63 C5_63 -1(2) . . . . ?
C21_63 C22_63 C23_63 C24_63 0(2) . . . . ?
C3_63 C4_63 C5_63 C6_63 1(2) . . . . ?
C22_63 C23_63 C24_63 C25_63 0(2) . . . . ?
C4_63 C5_63 C6_63 C7_63 0(2) . . . . ?
C23_63 C24_63 C25_63 C20_63 0(2) . . . . ?
C21_63 C20_63 C25_63 C24_63 -0.2(18) . . . . ?
B1_63 C20_63 C25_63 C24_63 177(2) . . . . ?
C5_63 C6_63 C7_63 C2_63 -1(2) . . . . ?
C3_63 C2_63 C7_63 C6_63 0.4(19) . . . . ?
B1_63 C2_63 C7_63 C6_63 178(2) . . . . ?
C8_63 B1_63 C14_63 C19_63 -122.7(18) . . . . ?
C20_63 B1_63 C14_63 C19_63 -9(2) . . . . ?
C2_63 B1_63 C14_63 C19_63 117.6(18) . . . . ?
C8_63 B1_63 C14_63 C15_63 56.7(19) . . . . ?
C20_63 B1_63 C14_63 C15_63 170.1(17) . . . . ?
C2_63 B1_63 C14_63 C15_63 -63.0(19) . . . . ?
C19_63 C14_63 C15_63 C16_63 1.0(18) . . . . ?
B1_63 C14_63 C15_63 C16_63 -178(2) . . . . ?
C14_63 C15_63 C16_63 C17_63 -1(2) . . . . ?
C15_63 C16_63 C17_63 C18_63 0(2) . . . . ?
C16_63 C17_63 C18_63 C19_63 1(2) . . . . ?
C17_63 C18_63 C19_63 C14_63 -1(2) . . . . ?
C15_63 C14_63 C19_63 C18_63 -0.2(18) . . . . ?
B1_63 C14_63 C19_63 C18_63 179(2) . . . . ?
C14_63 B1_63 C8_63 C9_63 -173.6(18) . . . . ?
C20_63 B1_63 C8_63 C9_63 65.4(19) . . . . ?
C2_63 B1_63 C8_63 C9_63 -57(2) . . . . ?
C14_63 B1_63 C8_63 C13_63 11(2) . . . . ?
C20_63 B1_63 C8_63 C13_63 -109.9(19) . . . . ?
C2_63 B1_63 C8_63 C13_63 127.7(19) . . . . ?
C9_63 C8_63 C13_63 C12_63 -4.2(18) . . . . ?
B1_63 C8_63 C13_63 C12_63 171(2) . . . . ?
C8_63 C13_63 C12_63 C11_63 2(2) . . . . ?
C13_63 C12_63 C11_63 C10_63 2(2) . . . . ?
C12_63 C11_63 C10_63 C9_63 -2(2) . . . . ?
C11_63 C10_63 C9_63 C8_63 -1(2) . . . . ?
C13_63 C8_63 C9_63 C10_63 3.8(19) . . . . ?
B1_63 C8_63 C9_63 C10_63 -172(2) . . . . ?
C8_66 B1_66 C14_66 C19_66 -100.9(19) . . . . ?
C20_66 B1_66 C14_66 C19_66 23(2) . . . . ?
C2_66 B1_66 C14_66 C19_66 142.8(18) . . . . ?
C8_66 B1_66 C14_66 C15_66 78.2(19) . . . . ?
C20_66 B1_66 C14_66 C15_66 -158.1(18) . . . . ?
C2_66 B1_66 C14_66 C15_66 -38(2) . . . . ?
C8_66 B1_66 C2_66 C7_66 14(2) . . . . ?
C20_66 B1_66 C2_66 C7_66 -111(2) . . . . ?
C14_66 B1_66 C2_66 C7_66 130(2) . . . . ?
C8_66 B1_66 C2_66 C3_66 -167.6(19) . . . . ?
C20_66 B1_66 C2_66 C3_66 67(2) . . . . ?
C14_66 B1_66 C2_66 C3_66 -52(2) . . . . ?
C19_66 C14_66 C15_66 C16_66 0.1(18) . . . . ?
B1_66 C14_66 C15_66 C16_66 -179(2) . . . . ?
C7_66 C2_66 C3_66 C4_66 1.8(19) . . . . ?
B1_66 C2_66 C3_66 C4_66 -176(2) . . . . ?
C14_66 C15_66 C16_66 C17_66 0(2) . . . . ?
C2_66 C3_66 C4_66 C5_66 -1(2) . . . . ?
C15_66 C16_66 C17_66 C18_66 0(2) . . . . ?
C3_66 C4_66 C5_66 C6_66 -1(2) . . . . ?
C16_66 C17_66 C18_66 C19_66 0(2) . . . . ?
C4_66 C5_66 C6_66 C7_66 1(2) . . . . ?
C17_66 C18_66 C19_66 C14_66 0(2) . . . . ?
C15_66 C14_66 C19_66 C18_66 0.1(18) . . . . ?
B1_66 C14_66 C19_66 C18_66 179(2) . . . . ?
C5_66 C6_66 C7_66 C2_66 0(2) . . . . ?
C3_66 C2_66 C7_66 C6_66 -1.4(19) . . . . ?
B1_66 C2_66 C7_66 C6_66 177(2) . . . . ?
C20_66 B1_66 C8_66 C9_66 59(2) . . . . ?
C2_66 B1_66 C8_66 C9_66 -64(2) . . . . ?
C14_66 B1_66 C8_66 C9_66 179.9(18) . . . . ?
C20_66 B1_66 C8_66 C13_66 -122.1(19) . . . . ?
C2_66 B1_66 C8_66 C13_66 114.3(19) . . . . ?
C14_66 B1_66 C8_66 C13_66 -1(2) . . . . ?
C9_66 C8_66 C13_66 C12_66 1.1(18) . . . . ?
B1_66 C8_66 C13_66 C12_66 -178(2) . . . . ?
C13_66 C8_66 C9_66 C10_66 -0.8(18) . . . . ?
B1_66 C8_66 C9_66 C10_66 178(2) . . . . ?
C8_66 C13_66 C12_66 C11_66 -1(2) . . . . ?
C8_66 C9_66 C10_66 C11_66 0(2) . . . . ?
C13_66 C12_66 C11_66 C10_66 0(2) . . . . ?
C9_66 C10_66 C11_66 C12_66 0(2) . . . . ?
C8_66 B1_66 C20_66 C25_66 -1(2) . . . . ?
C2_66 B1_66 C20_66 C25_66 121.7(19) . . . . ?
C14_66 B1_66 C20_66 C25_66 -120(2) . . . . ?
C8_66 B1_66 C20_66 C21_66 176.6(19) . . . . ?
C2_66 B1_66 C20_66 C21_66 -61(2) . . . . ?
C14_66 B1_66 C20_66 C21_66 57(2) . . . . ?
C21_66 C20_66 C25_66 C24_66 -0.5(19) . . . . ?
B1_66 C20_66 C25_66 C24_66 177(2) . . . . ?
C25_66 C20_66 C21_66 C22_66 1.3(18) . . . . ?
B1_66 C20_66 C21_66 C22_66 -176(2) . . . . ?
C20_66 C25_66 C24_66 C23_66 0(2) . . . . ?
C20_66 C21_66 C22_66 C23_66 -1(2) . . . . ?
C25_66 C24_66 C23_66 C22_66 0(2) . . . . ?
C21_66 C22_66 C23_66 C24_66 1(2) . . . . ?
C20_67 B1_67 C2_67 C3_67 70.4(19) . . . . ?
C8_67 B1_67 C2_67 C3_67 -166.8(17) . . . . ?
C14_67 B1_67 C2_67 C3_67 -49.7(19) . . . . ?
C20_67 B1_67 C2_67 C7_67 -109.9(18) . . . . ?
C8_67 B1_67 C2_67 C7_67 12.9(19) . . . . ?
C14_67 B1_67 C2_67 C7_67 130.0(17) . . . . ?
C7_67 C2_67 C3_67 C4_67 0.7(18) . . . . ?
B1_67 C2_67 C3_67 C4_67 -180(2) . . . . ?
C2_67 C3_67 C4_67 C5_67 0(2) . . . . ?
C3_67 C4_67 C5_67 C6_67 0(2) . . . . ?
C4_67 C5_67 C6_67 C7_67 0(2) . . . . ?
C5_67 C6_67 C7_67 C2_67 0(2) . . . . ?
C3_67 C2_67 C7_67 C6_67 -0.4(18) . . . . ?
B1_67 C2_67 C7_67 C6_67 180(2) . . . . ?
C20_67 B1_67 C8_67 C9_67 28.5(18) . . . . ?
C14_67 B1_67 C8_67 C9_67 149.3(15) . . . . ?
C2_67 B1_67 C8_67 C9_67 -91.6(16) . . . . ?
C20_67 B1_67 C8_67 C13_67 -156.5(15) . . . . ?
C14_67 B1_67 C8_67 C13_67 -35.7(17) . . . . ?
C2_67 B1_67 C8_67 C13_67 83.4(17) . . . . ?
C13_67 C8_67 C9_67 C10_67 -2.6(17) . . . . ?
B1_67 C8_67 C9_67 C10_67 172.7(18) . . . . ?
C8_67 C9_67 C10_67 C11_67 1(2) . . . . ?
C9_67 C10_67 C11_67 C12_67 1(2) . . . . ?
C10_67 C11_67 C12_67 C13_67 0(2) . . . . ?
C11_67 C12_67 C13_67 C8_67 -2(2) . . . . ?
C9_67 C8_67 C13_67 C12_67 3.4(17) . . . . ?
B1_67 C8_67 C13_67 C12_67 -171.9(18) . . . . ?
C8_67 B1_67 C20_67 C25_67 45.3(19) . . . . ?
C14_67 B1_67 C20_67 C25_67 -74.9(18) . . . . ?
C2_67 B1_67 C20_67 C25_67 163.7(16) . . . . ?
C8_67 B1_67 C20_67 C21_67 -137.5(16) . . . . ?
C14_67 B1_67 C20_67 C21_67 102.3(17) . . . . ?
C2_67 B1_67 C20_67 C21_67 -19.2(19) . . . . ?
C20_67 B1_67 C14_67 C15_67 -140.7(16) . . . . ?
C8_67 B1_67 C14_67 C15_67 95.7(17) . . . . ?
C2_67 B1_67 C14_67 C15_67 -20.3(19) . . . . ?
C20_67 B1_67 C14_67 C19_67 39.8(18) . . . . ?
C8_67 B1_67 C14_67 C19_67 -83.9(17) . . . . ?
C2_67 B1_67 C14_67 C19_67 160.1(16) . . . . ?
C25_67 C20_67 C21_67 C22_67 0.6(18) . . . . ?
B1_67 C20_67 C21_67 C22_67 -176.8(19) . . . . ?
C19_67 C14_67 C15_67 C16_67 -0.4(18) . . . . ?
B1_67 C14_67 C15_67 C16_67 -180.0(19) . . . . ?
C20_67 C21_67 C22_67 C23_67 1(2) . . . . ?
C14_67 C15_67 C16_67 C17_67 1(2) . . . . ?
C21_67 C22_67 C23_67 C24_67 -1(2) . . . . ?
C15_67 C16_67 C17_67 C18_67 -1(2) . . . . ?
C22_67 C23_67 C24_67 C25_67 0(2) . . . . ?
C16_67 C17_67 C18_67 C19_67 0(2) . . . . ?
C23_67 C24_67 C25_67 C20_67 1(2) . . . . ?
C21_67 C20_67 C25_67 C24_67 -1.4(18) . . . . ?
B1_67 C20_67 C25_67 C24_67 176.0(19) . . . . ?
C17_67 C18_67 C19_67 C14_67 0(2) . . . . ?
C15_67 C14_67 C19_67 C18_67 -0.2(18) . . . . ?
B1_67 C14_67 C19_67 C18_67 179.4(19) . . . . ?
C14_68 B1_68 C2_68 C7_68 78.2(17) . . . . ?
C8_68 B1_68 C2_68 C7_68 -44.9(18) . . . . ?
C20_68 B1_68 C2_68 C7_68 -158.6(16) . . . . ?
C14_68 B1_68 C2_68 C3_68 -99.5(16) . . . . ?
C8_68 B1_68 C2_68 C3_68 137.3(16) . . . . ?
C20_68 B1_68 C2_68 C3_68 23.6(19) . . . . ?
C3_68 C2_68 C7_68 C6_68 1.7(17) . . . . ?
B1_68 C2_68 C7_68 C6_68 -176.2(19) . . . . ?
C7_68 C2_68 C3_68 C4_68 -0.4(18) . . . . ?
B1_68 C2_68 C3_68 C4_68 177.5(18) . . . . ?
C2_68 C7_68 C6_68 C5_68 -2(2) . . . . ?
C2_68 C3_68 C4_68 C5_68 -1(2) . . . . ?
C7_68 C6_68 C5_68 C4_68 0(2) . . . . ?
C3_68 C4_68 C5_68 C6_68 1(2) . . . . ?
C14_68 B1_68 C8_68 C13_68 23.0(19) . . . . ?
C2_68 B1_68 C8_68 C13_68 139.8(16) . . . . ?
C20_68 B1_68 C8_68 C13_68 -96.7(16) . . . . ?
C14_68 B1_68 C8_68 C9_68 -164.9(16) . . . . ?
C2_68 B1_68 C8_68 C9_68 -48.0(18) . . . . ?
C20_68 B1_68 C8_68 C9_68 75.4(17) . . . . ?
C13_68 C8_68 C9_68 C10_68 2.6(18) . . . . ?
B1_68 C8_68 C9_68 C10_68 -170.1(19) . . . . ?
C8_68 C9_68 C10_68 C11_68 0(2) . . . . ?
C9_68 C10_68 C11_68 C12_68 -2(2) . . . . ?
C10_68 C11_68 C12_68 C13_68 1(2) . . . . ?
C11_68 C12_68 C13_68 C8_68 2(2) . . . . ?
C9_68 C8_68 C13_68 C12_68 -3.3(18) . . . . ?
B1_68 C8_68 C13_68 C12_68 169(2) . . . . ?
C14_68 B1_68 C20_68 C25_68 154.3(16) . . . . ?
C2_68 B1_68 C20_68 C25_68 36.7(19) . . . . ?
C8_68 B1_68 C20_68 C25_68 -85.4(17) . . . . ?
C14_68 B1_68 C20_68 C21_68 -30.2(18) . . . . ?
C2_68 B1_68 C20_68 C21_68 -147.8(16) . . . . ?
C8_68 B1_68 C20_68 C21_68 90.1(16) . . . . ?
C2_68 B1_68 C14_68 C19_68 93.9(17) . . . . ?
C8_68 B1_68 C14_68 C19_68 -142.7(16) . . . . ?
C20_68 B1_68 C14_68 C19_68 -31.3(19) . . . . ?
C2_68 B1_68 C14_68 C15_68 -82.4(17) . . . . ?
C8_68 B1_68 C14_68 C15_68 40.9(19) . . . . ?
C20_68 B1_68 C14_68 C15_68 152.4(16) . . . . ?
C25_68 C20_68 C21_68 C22_68 -0.4(18) . . . . ?
B1_68 C20_68 C21_68 C22_68 -176.3(19) . . . . ?
C19_68 C14_68 C15_68 C16_68 -0.9(18) . . . . ?
B1_68 C14_68 C15_68 C16_68 175.7(19) . . . . ?
C20_68 C21_68 C22_68 C23_68 0(2) . . . . ?
C14_68 C15_68 C16_68 C17_68 0(2) . . . . ?
C21_68 C22_68 C23_68 C24_68 1(2) . . . . ?
C15_68 C16_68 C17_68 C18_68 1(2) . . . . ?
C22_68 C23_68 C24_68 C25_68 -1(2) . . . . ?
C16_68 C17_68 C18_68 C19_68 -1(2) . . . . ?
C23_68 C24_68 C25_68 C20_68 0(2) . . . . ?
C21_68 C20_68 C25_68 C24_68 0.6(18) . . . . ?
B1_68 C20_68 C25_68 C24_68 176.3(19) . . . . ?
C17_68 C18_68 C19_68 C14_68 0(2) . . . . ?
C15_68 C14_68 C19_68 C18_68 0.9(18) . . . . ?
B1_68 C14_68 C19_68 C18_68 -175.6(19) . . . . ?

_refine_diff_density_max         3.608
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.187

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN:H2O, 2:1'
_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1024739'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cage6

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C336 H384 B24 Fe12 N96 O72 Pd6, 2(C7 H8), 9(N O3)'
_chemical_formula_sum            'C350 H400 B24 Fe12 N105 O99 Pd6'
_chemical_formula_weight         9229.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   26.3697(6)
_cell_length_b                   37.7311(9)
_cell_length_c                   41.4010(16)
_cell_angle_alpha                113.826(3)
_cell_angle_beta                 96.680(2)
_cell_angle_gamma                90.021(2)
_cell_volume                     37375(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    17180
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      69.2500

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.820
_exptl_crystal_F_000             9470
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.362
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_reflns_number            117057
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.259
_diffrn_reflns_theta_max         42.094
_diffrn_reflns_theta_full        42.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             51393
_reflns_number_gt                31350
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_refine_special_details          '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)+(0.1838P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         51393
_refine_ls_number_parameters     5365
_refine_ls_number_restraints     15269
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1105
_refine_ls_wR_factor_ref         0.3519
_refine_ls_wR_factor_gt          0.3243
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.032
_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 -0.09647(9) 0.39435(8) 0.17509(9) 0.1098(11) Uani 1 1 d . . . . .
Fe2 Fe 0.35820(12) 0.47756(8) 0.43548(9) 0.1257(13) Uani 1 1 d . . . . .
Fe3 Fe 0.64615(13) 0.22334(10) 0.16696(11) 0.1434(13) Uani 1 1 d . . . . .
Fe4 Fe 0.22694(14) 0.20338(10) -0.10333(11) 0.1486(14) Uani 1 1 d . . . . .
Fe5 Fe 0.01408(9) 0.11451(6) 0.01278(8) 0.0913(9) Uani 1 1 d . . . . .
Fe6 Fe 0.61177(10) 0.49144(7) 0.27296(9) 0.1115(11) Uani 1 1 d . . . . .
Fe7 Fe 0.38340(8) 0.04805(7) 0.06600(8) 0.0909(9) Uani 1 1 d . . . . .
Fe8 Fe 0.48752(10) 0.39682(7) 0.01157(8) 0.0992(9) Uani 1 1 d . . . . .
Fe9 Fe 0.03307(12) 0.25503(8) 0.30678(10) 0.1219(11) Uani 1 1 d . . . . .
Fe10 Fe 0.13832(8) 0.51016(6) 0.06797(7) 0.0884(9) Uani 1 1 d . . . . .
Fe11 Fe 0.22481(11) 0.61866(9) 0.31197(9) 0.1189(11) Uani 1 1 d . . . . .
Fe12 Fe 0.36525(11) 0.18131(8) 0.33318(9) 0.1124(10) Uani 1 1 d . . . . .
Pd1_1 Pd -0.04681(5) 0.30396(3) -0.04009(4) 0.0984(5) Uani 1 1 d . . . . .
Pd2_1 Pd 0.04341(5) 0.49566(4) 0.38561(4) 0.1114(5) Uani 1 1 d . . . . .
Pd3_1 Pd 0.61166(5) 0.34177(4) 0.37768(4) 0.1115(6) Uani 1 1 d . . . . .
Pd4_1 Pd 0.52387(6) 0.15930(4) -0.04362(4) 0.1173(6) Uani 1 1 d . . . . .
Pd5_1 Pd 0.13713(5) 0.04729(3) 0.17404(4) 0.0936(4) Uani 1 1 d . . . . .
Pd6_1 Pd 0.42745(4) 0.60769(3) 0.17255(3) 0.0795(4) Uani 1 1 d . . . . .
C1_10 C -0.0737(5) 0.4439(4) 0.2965(3) 0.142(4) Uani 1 1 d D U . . .
C2_10 C -0.0280(5) 0.4575(5) 0.3189(4) 0.142(4) Uani 1 1 d D U . . .
H2_10 H 0.0014 0.4559 0.3080 0.170 Uiso 1 1 calc R U . . .
N3_10 N -0.0220(5) 0.4725(4) 0.3545(4) 0.139(4) Uani 1 1 d D U . . .
C4_10 C -0.0645(6) 0.4740(5) 0.3699(4) 0.151(5) Uani 1 1 d D U . . .
H4_10 H -0.0617 0.4841 0.3946 0.182 Uiso 1 1 calc R U . . .
C5_10 C -0.1115(5) 0.4614(5) 0.3511(4) 0.159(5) Uani 1 1 d D U . . .
H5_10 H -0.1399 0.4625 0.3627 0.191 Uiso 1 1 calc R U . . .
C6_10 C -0.1164(5) 0.4468(5) 0.3143(4) 0.157(5) Uani 1 1 d D U . . .
H6_10 H -0.1486 0.4389 0.3013 0.189 Uiso 1 1 calc R U . . .
B7_10 B -0.0789(7) 0.4268(6) 0.2541(4) 0.140(3) Uani 1 1 d D U . . .
O8_10 O -0.0302(5) 0.4176(4) 0.2416(4) 0.158(4) Uani 1 1 d D U . . .
N9_10 N -0.0359(5) 0.4009(5) 0.2063(4) 0.153(4) Uani 1 1 d D U . . .
C10_10 C 0.0051(5) 0.3874(5) 0.1927(4) 0.141(4) Uani 1 1 d D U . . .
C11_10 C -0.0039(5) 0.3689(4) 0.1532(4) 0.134(4) Uani 1 1 d D U . . .
N12_10 N -0.0515(5) 0.3692(4) 0.1418(4) 0.132(4) Uani 1 1 d D U . . .
O13_10 O -0.0629(4) 0.3520(4) 0.1054(4) 0.138(3) Uani 1 1 d D U . . .
B14_10 B -0.1144(7) 0.3627(5) 0.0954(3) 0.125(3) Uani 1 1 d D U . . .
O15_10 O -0.1001(5) 0.4577(4) 0.2443(4) 0.158(3) Uani 1 1 d D U . . .
N16_10 N -0.1073(6) 0.4457(4) 0.2087(5) 0.153(4) Uani 1 1 d D U . . .
C17_10 C -0.1174(6) 0.4720(4) 0.1972(5) 0.156(4) Uani 1 1 d D U . . .
C18_10 C -0.1218(6) 0.4558(4) 0.1585(5) 0.156(4) Uani 1 1 d D U . . .
N19_10 N -0.1130(6) 0.4197(4) 0.1436(4) 0.145(4) Uani 1 1 d D U . . .
O20_10 O -0.1183(5) 0.4032(4) 0.1077(4) 0.144(3) Uani 1 1 d D U . . .
O21_10 O -0.1140(5) 0.3931(4) 0.2408(4) 0.140(3) Uani 1 1 d D U . . .
N22_10 N -0.1264(5) 0.3769(4) 0.2053(4) 0.117(3) Uani 1 1 d D U . . .
C23_10 C -0.1629(5) 0.3503(4) 0.1932(4) 0.114(3) Uani 1 1 d D U . . .
C24_10 C -0.1721(5) 0.3362(4) 0.1548(4) 0.124(3) Uani 1 1 d D U . . .
N25_10 N -0.1446(5) 0.3549(4) 0.1429(4) 0.137(3) Uani 1 1 d D U . . .
O26_10 O -0.1548(5) 0.3465(4) 0.1072(4) 0.146(3) Uani 1 1 d D U . . .
C27_10 C -0.1269(5) 0.3447(4) 0.0528(3) 0.119(3) Uani 1 1 d D U . . .
C28_10 C -0.0909(5) 0.3309(4) 0.0292(3) 0.100(3) Uani 1 1 d D U . . .
H28_10 H -0.0571 0.3310 0.0387 0.120 Uiso 1 1 calc R U . . .
N29_10 N -0.1013(4) 0.3174(3) -0.0061(3) 0.097(3) Uani 1 1 d D U . . .
C30_10 C -0.1498(5) 0.3161(4) -0.0202(4) 0.113(4) Uani 1 1 d D U . . .
H30_10 H -0.1575 0.3057 -0.0449 0.136 Uiso 1 1 calc R U . . .
C31_10 C -0.1892(5) 0.3295(4) 0.0004(4) 0.127(4) Uani 1 1 d D U . . .
H31_10 H -0.2225 0.3291 -0.0101 0.152 Uiso 1 1 calc R U . . .
C32_10 C -0.1773(5) 0.3435(4) 0.0370(4) 0.128(4) Uani 1 1 d D U . . .
H32_10 H -0.2031 0.3524 0.0514 0.154 Uiso 1 1 calc R U . . .
C10A_10 C 0.0573(5) 0.3884(6) 0.2122(5) 0.149(5) Uani 1 1 d D U . . .
H10A_10 H 0.0540 0.3807 0.2315 0.179 Uiso 1 1 calc R U . . .
H10B_10 H 0.0722 0.4147 0.2223 0.179 Uiso 1 1 calc R U . . .
C11A_10 C 0.0379(5) 0.3520(6) 0.1314(4) 0.143(4) Uani 1 1 d D U . . .
H11A_10 H 0.0378 0.3628 0.1138 0.171 Uiso 1 1 calc R U . . .
H11B_10 H 0.0303 0.3243 0.1187 0.171 Uiso 1 1 calc R U . . .
C17A_10 C -0.1244(9) 0.5136(4) 0.2200(5) 0.165(5) Uani 1 1 d D U . . .
H17A_10 H -0.0910 0.5262 0.2310 0.197 Uiso 1 1 calc R U . . .
H17B_10 H -0.1438 0.5147 0.2388 0.197 Uiso 1 1 calc R U . . .
C18A_10 C -0.1379(9) 0.4823(5) 0.1403(5) 0.164(5) Uani 1 1 d D U . . .
H18A_10 H -0.1735 0.4762 0.1302 0.197 Uiso 1 1 calc R U . . .
H18B_10 H -0.1178 0.4776 0.1209 0.197 Uiso 1 1 calc R U . . .
C23A_10 C -0.1916(6) 0.3355(5) 0.2145(4) 0.121(4) Uani 1 1 d D U . . .
H23A_10 H -0.2041 0.3573 0.2336 0.145 Uiso 1 1 calc R U . . .
H23B_10 H -0.1687 0.3221 0.2253 0.145 Uiso 1 1 calc R U . . .
C24A_10 C -0.2117(6) 0.3041(5) 0.1330(5) 0.133(4) Uani 1 1 d D U . . .
H24A_10 H -0.1972 0.2853 0.1129 0.159 Uiso 1 1 calc R U . . .
H24B_10 H -0.2405 0.3148 0.1238 0.159 Uiso 1 1 calc R U . . .
C10B_10 C 0.0916(6) 0.3623(6) 0.1884(5) 0.154(5) Uani 1 1 d D U . . .
H10C_10 H 0.1263 0.3705 0.2000 0.184 Uiso 1 1 calc R U . . .
H10D_10 H 0.0850 0.3366 0.1874 0.184 Uiso 1 1 calc R U . . .
C11B_10 C 0.0908(5) 0.3583(7) 0.1514(5) 0.152(5) Uani 1 1 d D U . . .
H11C_10 H 0.1109 0.3365 0.1388 0.182 Uiso 1 1 calc R U . . .
H11D_10 H 0.1069 0.3815 0.1516 0.182 Uiso 1 1 calc R U . . .
C17B_10 C -0.1512(9) 0.5363(6) 0.2006(6) 0.171(5) Uani 1 1 d D U . . .
H17C_10 H -0.1448 0.5639 0.2146 0.205 Uiso 1 1 calc R U . . .
H17D_10 H -0.1878 0.5305 0.1968 0.205 Uiso 1 1 calc R U . . .
C18B_10 C -0.1311(10) 0.5249(5) 0.1655(6) 0.173(5) Uani 1 1 d D U . . .
H18C_10 H -0.0949 0.5323 0.1702 0.208 Uiso 1 1 calc R U . . .
H18D_10 H -0.1478 0.5399 0.1534 0.208 Uiso 1 1 calc R U . . .
C23B_10 C -0.2356(7) 0.3085(5) 0.1922(5) 0.138(4) Uani 1 1 d D U . . .
H23C_10 H -0.2427 0.2911 0.2033 0.165 Uiso 1 1 calc R U . . .
H23D_10 H -0.2654 0.3237 0.1928 0.165 Uiso 1 1 calc R U . . .
C24B_10 C -0.2298(7) 0.2844(5) 0.1541(5) 0.141(4) Uani 1 1 d D U . . .
H24C_10 H -0.2063 0.2645 0.1535 0.169 Uiso 1 1 calc R U . . .
H24D_10 H -0.2627 0.2714 0.1423 0.169 Uiso 1 1 calc R U . . .
C1_11 C 0.1954(4) 0.5221(4) 0.4412(4) 0.154(4) Uani 1 1 d D U . . .
C2_11 C 0.1521(5) 0.5065(4) 0.4165(4) 0.138(5) Uani 1 1 d D U . . .
H2_11 H 0.1556 0.4840 0.3965 0.165 Uiso 1 1 calc R U . . .
N3_11 N 0.1060(4) 0.5212(4) 0.4194(4) 0.138(4) Uani 1 1 d D U . . .
C4_11 C 0.1004(6) 0.5537(5) 0.4478(4) 0.154(5) Uani 1 1 d D U . . .
H4_11 H 0.0687 0.5647 0.4496 0.184 Uiso 1 1 calc R U . . .
C5_11 C 0.1401(6) 0.5717(5) 0.4745(4) 0.169(6) Uani 1 1 d D U . . .
H5_11 H 0.1353 0.5942 0.4941 0.203 Uiso 1 1 calc R U . . .
C6_11 C 0.1873(5) 0.5553(5) 0.4713(4) 0.168(5) Uani 1 1 d D U . . .
H6_11 H 0.2142 0.5666 0.4894 0.202 Uiso 1 1 calc R U . . .
B7_11 B 0.2512(6) 0.5056(6) 0.4367(6) 0.159(3) Uani 1 1 d D U . . .
O8_11 O 0.2862(5) 0.5377(4) 0.4536(4) 0.172(4) Uani 1 1 d D U . . .
N9_11 N 0.3364(5) 0.5276(4) 0.4536(5) 0.167(4) Uani 1 1 d D U . . .
C10_11 C 0.3698(6) 0.5565(4) 0.4647(4) 0.160(4) Uani 1 1 d D U . . .
C11_11 C 0.4217(6) 0.5439(4) 0.4613(4) 0.155(4) Uani 1 1 d D U . . .
N12_11 N 0.4236(6) 0.5068(4) 0.4479(4) 0.151(4) Uani 1 1 d D U . . .
O13_11 O 0.4677(5) 0.4914(4) 0.4450(4) 0.158(4) Uani 1 1 d D U . . .
B14_11 B 0.4663(5) 0.4498(6) 0.4332(6) 0.154(3) Uani 1 1 d D U . . .
O15_11 O 0.2568(5) 0.4834(4) 0.4592(4) 0.173(4) Uani 1 1 d D U . . .
N16_11 N 0.3036(7) 0.4696(5) 0.4603(5) 0.172(4) Uani 1 1 d D U . . .
C17_11 C 0.3126(7) 0.4499(5) 0.4796(4) 0.178(4) Uani 1 1 d D U . . .
C18_11 C 0.3665(6) 0.4381(5) 0.4792(4) 0.178(4) Uani 1 1 d D U . . .
N19_11 N 0.3917(6) 0.4509(5) 0.4610(4) 0.173(4) Uani 1 1 d D U . . .
O20_11 O 0.4416(5) 0.4401(4) 0.4584(4) 0.170(3) Uani 1 1 d D U . . .
O21_11 O 0.2581(5) 0.4821(4) 0.4005(4) 0.169(4) Uani 1 1 d D U . . .
N22_11 N 0.3041(5) 0.4661(5) 0.3979(4) 0.157(4) Uani 1 1 d D U . . .
C23_11 C 0.3116(5) 0.4417(5) 0.3666(4) 0.153(4) Uani 1 1 d D U . . .
C24_11 C 0.3626(6) 0.4267(4) 0.3654(4) 0.143(4) Uani 1 1 d D U . . .
N25_11 N 0.3889(5) 0.4422(4) 0.3966(4) 0.145(4) Uani 1 1 d D U . . .
O26_11 O 0.4376(5) 0.4314(4) 0.3984(4) 0.164(4) Uani 1 1 d D U . . .
C27_11 C 0.5239(4) 0.4371(4) 0.4340(4) 0.142(4) Uani 1 1 d D U . . .
C28_11 C 0.5405(5) 0.4019(4) 0.4111(4) 0.129(4) Uani 1 1 d D U . . .
H28_11 H 0.5160 0.3840 0.3946 0.155 Uiso 1 1 calc R U . . .
N29_11 N 0.5890(4) 0.3918(3) 0.4112(3) 0.129(4) Uani 1 1 d D U . . .
C30_11 C 0.6253(5) 0.4168(4) 0.4340(4) 0.135(5) Uani 1 1 d D U . . .
H30_11 H 0.6591 0.4099 0.4338 0.161 Uiso 1 1 calc R U . . .
C31_11 C 0.6137(5) 0.4533(4) 0.4583(4) 0.141(5) Uani 1 1 d D U . . .
H31_11 H 0.6392 0.4707 0.4742 0.170 Uiso 1 1 calc R U . . .
C32_11 C 0.5632(5) 0.4625(4) 0.4581(4) 0.143(5) Uani 1 1 d D U . . .
H32_11 H 0.5548 0.4865 0.4744 0.171 Uiso 1 1 calc R U . . .
C10A_11 C 0.3573(6) 0.5983(4) 0.4778(6) 0.161(5) Uani 1 1 d D U . . .
H10A_11 H 0.3447 0.6063 0.5007 0.193 Uiso 1 1 calc R U . . .
H10B_11 H 0.3308 0.6017 0.4612 0.193 Uiso 1 1 calc R U . . .
C11A_11 C 0.4678(6) 0.5717(4) 0.4737(6) 0.160(5) Uani 1 1 d D U . . .
H11A_11 H 0.4809 0.5734 0.4534 0.192 Uiso 1 1 calc R U . . .
H11B_11 H 0.4945 0.5625 0.4862 0.192 Uiso 1 1 calc R U . . .
C17A_11 C 0.2754(7) 0.4384(7) 0.4987(6) 0.185(4) Uani 1 1 d D U . . .
H17A_11 H 0.2529 0.4170 0.4817 0.222 Uiso 1 1 calc R U . . .
H17B_11 H 0.2544 0.4600 0.5100 0.222 Uiso 1 1 calc R U . . .
C18A_11 C 0.3846(8) 0.4138(7) 0.4988(6) 0.185(5) Uani 1 1 d D U . . .
H18A_11 H 0.4076 0.4297 0.5198 0.222 Uiso 1 1 calc R U . . .
H18B_11 H 0.4039 0.3930 0.4837 0.222 Uiso 1 1 calc R U . . .
C23A_11 C 0.2741(7) 0.4316(6) 0.3336(4) 0.167(5) Uani 1 1 d D U . . .
H23A_11 H 0.2611 0.4553 0.3326 0.201 Uiso 1 1 calc R U . . .
H23B_11 H 0.2454 0.4161 0.3346 0.201 Uiso 1 1 calc R U . . .
C24A_11 C 0.3817(6) 0.3986(6) 0.3324(4) 0.154(5) Uani 1 1 d D U . . .
H24A_11 H 0.4092 0.4113 0.3267 0.184 Uiso 1 1 calc R U . . .
H24B_11 H 0.3957 0.3770 0.3370 0.184 Uiso 1 1 calc R U . . .
C10B_11 C 0.4059(6) 0.6235(5) 0.4816(6) 0.164(5) Uani 1 1 d D U . . .
H10C_11 H 0.4121 0.6211 0.4581 0.196 Uiso 1 1 calc R U . . .
H10D_11 H 0.4000 0.6505 0.4956 0.196 Uiso 1 1 calc R U . . .
C11B_11 C 0.4524(7) 0.6120(5) 0.4989(6) 0.164(5) Uani 1 1 d D U . . .
H11C_11 H 0.4452 0.6113 0.5211 0.197 Uiso 1 1 calc R U . . .
H11D_11 H 0.4804 0.6310 0.5043 0.197 Uiso 1 1 calc R U . . .
C17B_11 C 0.3032(8) 0.4261(7) 0.5272(6) 0.192(5) Uani 1 1 d D U . . .
H17C_11 H 0.2787 0.4149 0.5366 0.231 Uiso 1 1 calc R U . . .
H17D_11 H 0.3205 0.4486 0.5467 0.231 Uiso 1 1 calc R U . . .
C18B_11 C 0.3422(8) 0.3962(7) 0.5099(6) 0.191(5) Uani 1 1 d D U . . .
H18C_11 H 0.3567 0.3858 0.5267 0.230 Uiso 1 1 calc R U . . .
H18D_11 H 0.3248 0.3749 0.4892 0.230 Uiso 1 1 calc R U . . .
C23B_11 C 0.2982(7) 0.4092(7) 0.3002(5) 0.174(5) Uani 1 1 d D U . . .
H23C_11 H 0.2712 0.3933 0.2821 0.209 Uiso 1 1 calc R U . . .
H23D_11 H 0.3108 0.4280 0.2920 0.209 Uiso 1 1 calc R U . . .
C24B_11 C 0.3410(7) 0.3834(6) 0.3013(5) 0.172(6) Uani 1 1 d D U . . .
H24C_11 H 0.3261 0.3595 0.3004 0.207 Uiso 1 1 calc R U . . .
H24D_11 H 0.3571 0.3769 0.2799 0.207 Uiso 1 1 calc R U . . .
C1_12 C 0.6593(5) 0.2526(4) 0.2861(3) 0.144(3) Uani 1 1 d D U . . .
C2_12 C 0.6365(5) 0.2835(4) 0.3105(4) 0.122(4) Uani 1 1 d D U . . .
H2_12 H 0.6162 0.2984 0.3015 0.146 Uiso 1 1 calc R U . . .
N3_12 N 0.6409(5) 0.2937(3) 0.3456(4) 0.118(3) Uani 1 1 d D U . . .
C4_12 C 0.6700(6) 0.2725(4) 0.3589(4) 0.125(4) Uani 1 1 d D U . . .
H4_12 H 0.6741 0.2796 0.3834 0.150 Uiso 1 1 calc R U . . .
C5_12 C 0.6942(6) 0.2404(4) 0.3376(4) 0.142(4) Uani 1 1 d D U . . .
H5_12 H 0.7137 0.2258 0.3474 0.171 Uiso 1 1 calc R U . . .
C6_12 C 0.6884(6) 0.2309(4) 0.3014(4) 0.151(4) Uani 1 1 d D U . . .
H6_12 H 0.7044 0.2094 0.2868 0.181 Uiso 1 1 calc R U . . .
B7_12 B 0.6548(8) 0.2432(6) 0.2448(4) 0.159(3) Uani 1 1 d D U . . .
O8_12 O 0.7060(6) 0.2347(4) 0.2348(5) 0.166(4) Uani 1 1 d D U . . .
N9_12 N 0.7024(7) 0.2212(5) 0.1999(5) 0.165(4) Uani 1 1 d D U . . .
C10_12 C 0.7419(7) 0.2044(5) 0.1856(5) 0.175(4) Uani 1 1 d D U . . .
C11_12 C 0.7385(7) 0.1904(5) 0.1472(5) 0.177(4) Uani 1 1 d D U . . .
N12_12 N 0.6941(7) 0.1964(5) 0.1342(6) 0.181(4) Uani 1 1 d D U . . .
O13_12 O 0.6835(6) 0.1878(5) 0.1001(5) 0.182(4) Uani 1 1 d D U . . .
B14_12 B 0.6384(9) 0.2043(7) 0.0906(4) 0.173(3) Uani 1 1 d D U . . .
O15_12 O 0.6375(6) 0.2771(4) 0.2401(4) 0.169(4) Uani 1 1 d D U . . .
N16_12 N 0.6373(7) 0.2700(5) 0.2045(5) 0.166(4) Uani 1 1 d D U . . .
C17_12 C 0.6269(6) 0.3005(5) 0.1991(5) 0.164(4) Uani 1 1 d D U . . .
C18_12 C 0.6298(6) 0.2924(5) 0.1617(5) 0.164(4) Uani 1 1 d D U . . .
N19_12 N 0.6424(7) 0.2573(5) 0.1446(5) 0.163(4) Uani 1 1 d D U . . .
O20_12 O 0.6409(6) 0.2463(4) 0.1091(4) 0.171(4) Uani 1 1 d D U . . .
O21_12 O 0.6181(6) 0.2114(5) 0.2274(5) 0.188(4) Uani 1 1 d D U . . .
N22_12 N 0.6058(7) 0.2029(6) 0.1927(5) 0.199(5) Uani 1 1 d D U . . .
C23_12 C 0.5628(7) 0.1843(5) 0.1766(5) 0.213(5) Uani 1 1 d D U . . .
C24_12 C 0.5571(6) 0.1769(5) 0.1379(5) 0.215(5) Uani 1 1 d D U . . .
N25_12 N 0.5951(7) 0.1947(6) 0.1329(5) 0.203(5) Uani 1 1 d D U . . .
O26_12 O 0.5929(6) 0.1879(5) 0.0978(5) 0.195(4) Uani 1 1 d D U . . .
C27_12 C 0.6376(6) 0.1930(4) 0.0489(4) 0.166(4) Uani 1 1 d D U . . .
C28_12 C 0.5927(6) 0.1860(5) 0.0256(4) 0.157(4) Uani 1 1 d D U . . .
H28_12 H 0.5619 0.1863 0.0346 0.188 Uiso 1 1 calc R U . . .
N29_12 N 0.5910(5) 0.1787(4) -0.0088(4) 0.155(4) Uani 1 1 d D U . . .
C30_12 C 0.6349(7) 0.1790(5) -0.0219(4) 0.168(5) Uani 1 1 d D U . . .
H30_12 H 0.6335 0.1747 -0.0457 0.201 Uiso 1 1 calc R U . . .
C31_12 C 0.6826(6) 0.1853(5) -0.0017(5) 0.175(5) Uani 1 1 d D U . . .
H31_12 H 0.7126 0.1854 -0.0115 0.210 Uiso 1 1 calc R U . . .
C32_12 C 0.6829(6) 0.1915(5) 0.0338(5) 0.177(5) Uani 1 1 d D U . . .
H32_12 H 0.7141 0.1947 0.0479 0.213 Uiso 1 1 calc R U . . .
C10A_12 C 0.7905(8) 0.1998(7) 0.2059(6) 0.186(5) Uani 1 1 d D U . . .
H10A_12 H 0.7823 0.1895 0.2228 0.223 Uiso 1 1 calc R U . . .
H10B_12 H 0.8079 0.2251 0.2192 0.223 Uiso 1 1 calc R U . . .
C11A_12 C 0.7822(8) 0.1738(7) 0.1269(6) 0.186(5) Uani 1 1 d D U . . .
H11A_12 H 0.7845 0.1851 0.1098 0.223 Uiso 1 1 calc R U . . .
H11B_12 H 0.7751 0.1461 0.1136 0.223 Uiso 1 1 calc R U . . .
C17A_12 C 0.6155(9) 0.3403(5) 0.2239(5) 0.169(5) Uani 1 1 d D U . . .
H17A_12 H 0.6464 0.3533 0.2393 0.203 Uiso 1 1 calc R U . . .
H17B_12 H 0.5906 0.3385 0.2387 0.203 Uiso 1 1 calc R U . . .
C18A_12 C 0.6186(9) 0.3220(5) 0.1470(5) 0.169(5) Uani 1 1 d D U . . .
H18A_12 H 0.5833 0.3183 0.1361 0.202 Uiso 1 1 calc R U . . .
H18B_12 H 0.6402 0.3187 0.1286 0.202 Uiso 1 1 calc R U . . .
C23A_12 C 0.5210(9) 0.1701(8) 0.1910(6) 0.226(5) Uani 1 1 d D U . . .
H23A_12 H 0.4992 0.1912 0.2021 0.272 Uiso 1 1 calc R U . . .
H23B_12 H 0.5360 0.1617 0.2091 0.272 Uiso 1 1 calc R U . . .
C24A_12 C 0.5131(9) 0.1524(8) 0.1120(6) 0.231(6) Uani 1 1 d D U . . .
H24A_12 H 0.5243 0.1266 0.0985 0.277 Uiso 1 1 calc R U . . .
H24B_12 H 0.5018 0.1638 0.0953 0.277 Uiso 1 1 calc R U . . .
C10B_12 C 0.8264(9) 0.1730(7) 0.1819(6) 0.193(5) Uani 1 1 d D U . . .
H10C_12 H 0.8136 0.1464 0.1743 0.231 Uiso 1 1 calc R U . . .
H10D_12 H 0.8597 0.1759 0.1956 0.231 Uiso 1 1 calc R U . . .
C11B_12 C 0.8328(8) 0.1802(7) 0.1493(6) 0.191(5) Uani 1 1 d D U . . .
H11C_12 H 0.8570 0.1627 0.1358 0.230 Uiso 1 1 calc R U . . .
H11D_12 H 0.8460 0.2066 0.1564 0.230 Uiso 1 1 calc R U . . .
C17B_12 C 0.5950(9) 0.3639(6) 0.2040(6) 0.174(5) Uani 1 1 d D U . . .
H17C_12 H 0.5929 0.3905 0.2207 0.208 Uiso 1 1 calc R U . . .
H17D_12 H 0.5607 0.3539 0.1925 0.208 Uiso 1 1 calc R U . . .
C18B_12 C 0.6278(9) 0.3632(5) 0.1760(6) 0.173(5) Uani 1 1 d D U . . .
H18C_12 H 0.6636 0.3685 0.1858 0.208 Uiso 1 1 calc R U . . .
H18D_12 H 0.6174 0.3823 0.1666 0.208 Uiso 1 1 calc R U . . .
C23B_12 C 0.4885(10) 0.1361(8) 0.1610(7) 0.237(6) Uani 1 1 d D U . . .
H23C_12 H 0.5093 0.1139 0.1514 0.285 Uiso 1 1 calc R U . . .
H23D_12 H 0.4603 0.1285 0.1703 0.285 Uiso 1 1 calc R U . . .
C24B_12 C 0.4680(8) 0.1492(9) 0.1317(7) 0.237(6) Uani 1 1 d D U . . .
H24C_12 H 0.4418 0.1306 0.1152 0.284 Uiso 1 1 calc R U . . .
H24D_12 H 0.4530 0.1742 0.1420 0.284 Uiso 1 1 calc R U . . .
C1_13 C 0.3775(5) 0.1413(4) -0.1065(4) 0.149(4) Uani 1 1 d D U . . .
C2_13 C 0.4189(5) 0.1544(4) -0.0799(4) 0.139(4) Uani 1 1 d D U . . .
H2_13 H 0.4154 0.1770 -0.0599 0.167 Uiso 1 1 calc R U . . .
N3_13 N 0.4633(5) 0.1373(4) -0.0807(4) 0.134(4) Uani 1 1 d D U . . .
C4_13 C 0.4683(6) 0.1047(5) -0.1089(4) 0.145(5) Uani 1 1 d D U . . .
H4_13 H 0.4985 0.0918 -0.1092 0.174 Uiso 1 1 calc R U . . .
C5_13 C 0.4306(6) 0.0891(4) -0.1377(4) 0.156(5) Uani 1 1 d D U . . .
H5_13 H 0.4356 0.0669 -0.1576 0.187 Uiso 1 1 calc R U . . .
C6_13 C 0.3851(6) 0.1075(4) -0.1360(4) 0.155(5) Uani 1 1 d D U . . .
H6_13 H 0.3590 0.0973 -0.1548 0.186 Uiso 1 1 calc R U . . .
B7_13 B 0.3257(6) 0.1635(6) -0.1038(6) 0.160(3) Uani 1 1 d D U . . .
O8_13 O 0.3125(6) 0.1645(5) -0.1378(4) 0.186(4) Uani 1 1 d D U . . .
N9_13 N 0.2645(7) 0.1777(6) -0.1410(6) 0.218(5) Uani 1 1 d D U . . .
C10_13 C 0.2347(7) 0.1595(6) -0.1708(5) 0.250(6) Uani 1 1 d D U . . .
C11_13 C 0.1804(7) 0.1719(6) -0.1706(5) 0.248(6) Uani 1 1 d D U . . .
N12_13 N 0.1734(7) 0.1952(6) -0.1387(5) 0.221(5) Uani 1 1 d D U . . .
O13_13 O 0.1257(6) 0.2087(5) -0.1365(4) 0.193(4) Uani 1 1 d D U . . .
B14_13 B 0.1283(6) 0.2435(6) -0.1023(6) 0.161(3) Uani 1 1 d D U . . .
O15_13 O 0.3354(5) 0.2036(4) -0.0790(4) 0.151(3) Uani 1 1 d D U . . .
N16_13 N 0.2952(6) 0.2242(4) -0.0803(5) 0.152(4) Uani 1 1 d D U . . .
C17_13 C 0.3031(6) 0.2616(4) -0.0674(5) 0.174(4) Uani 1 1 d D U . . .
C18_13 C 0.2551(6) 0.2809(4) -0.0715(5) 0.172(4) Uani 1 1 d D U . . .
N19_13 N 0.2169(6) 0.2568(5) -0.0884(5) 0.164(4) Uani 1 1 d D U . . .
O20_13 O 0.1708(5) 0.2716(4) -0.0924(4) 0.161(3) Uani 1 1 d D U . . .
O21_13 O 0.2872(5) 0.1437(4) -0.0939(4) 0.158(3) Uani 1 1 d D U . . .
N22_13 N 0.2434(5) 0.1637(4) -0.0867(4) 0.155(4) Uani 1 1 d D U . . .
C23_13 C 0.2127(6) 0.1552(4) -0.0686(4) 0.156(4) Uani 1 1 d D U . . .
C24_13 C 0.1678(6) 0.1798(4) -0.0641(4) 0.156(4) Uani 1 1 d D U . . .
N25_13 N 0.1695(5) 0.2053(4) -0.0774(5) 0.147(4) Uani 1 1 d D U . . .
O26_13 O 0.1298(5) 0.2266(4) -0.0757(4) 0.148(3) Uani 1 1 d D U . . .
C27_13 C 0.0749(5) 0.2631(4) -0.1036(4) 0.153(4) Uani 1 1 d D U . . .
C28_13 C 0.0438(5) 0.2741(4) -0.0767(4) 0.136(4) Uani 1 1 d D U . . .
H28_13 H 0.0548 0.2693 -0.0567 0.163 Uiso 1 1 calc R U . . .
N29_13 N -0.0009(4) 0.2912(3) -0.0772(4) 0.131(4) Uani 1 1 d D U . . .
C30_13 C -0.0166(6) 0.2978(4) -0.1059(4) 0.140(4) Uani 1 1 d D U . . .
H30_13 H -0.0473 0.3099 -0.1065 0.168 Uiso 1 1 calc R U . . .
C31_13 C 0.0103(6) 0.2878(5) -0.1350(4) 0.151(5) Uani 1 1 d D U . . .
H31_13 H -0.0020 0.2928 -0.1546 0.182 Uiso 1 1 calc R U . . .
C32_13 C 0.0563(6) 0.2701(5) -0.1338(4) 0.156(4) Uani 1 1 d D U . . .
H32_13 H 0.0750 0.2628 -0.1530 0.187 Uiso 1 1 calc R U . . .
C10A_13 C 0.2474(11) 0.1265(9) -0.2036(6) 0.277(7) Uani 1 1 d D U . . .
H10A_13 H 0.2466 0.1027 -0.1999 0.333 Uiso 1 1 calc R U . . .
H10B_13 H 0.2818 0.1312 -0.2076 0.333 Uiso 1 1 calc R U . . .
C11A_13 C 0.1379(9) 0.1607(9) -0.2014(6) 0.268(7) Uani 1 1 d D U . . .
H11A_13 H 0.1245 0.1839 -0.2029 0.322 Uiso 1 1 calc R U . . .
H11B_13 H 0.1103 0.1467 -0.1972 0.322 Uiso 1 1 calc R U . . .
C17A_13 C 0.3539(6) 0.2831(5) -0.0507(7) 0.193(5) Uani 1 1 d D U . . .
H17A_13 H 0.3761 0.2791 -0.0688 0.232 Uiso 1 1 calc R U . . .
H17B_13 H 0.3702 0.2736 -0.0337 0.232 Uiso 1 1 calc R U . . .
C18A_13 C 0.2545(7) 0.3243(5) -0.0573(7) 0.188(5) Uani 1 1 d D U . . .
H18A_13 H 0.2435 0.3346 -0.0338 0.226 Uiso 1 1 calc R U . . .
H18B_13 H 0.2308 0.3318 -0.0729 0.226 Uiso 1 1 calc R U . . .
C23A_13 C 0.2208(6) 0.1235(6) -0.0554(7) 0.166(4) Uani 1 1 d D U . . .
H23A_13 H 0.2406 0.1337 -0.0320 0.200 Uiso 1 1 calc R U . . .
H23B_13 H 0.2391 0.1029 -0.0715 0.200 Uiso 1 1 calc R U . . .
C24A_13 C 0.1245(6) 0.1714(6) -0.0475(6) 0.167(4) Uani 1 1 d D U . . .
H24A_13 H 0.0946 0.1620 -0.0652 0.200 Uiso 1 1 calc R U . . .
H24B_13 H 0.1161 0.1952 -0.0286 0.200 Uiso 1 1 calc R U . . .
C10B_13 C 0.2101(11) 0.1216(10) -0.2365(7) 0.290(7) Uani 1 1 d D U . . .
H10C_13 H 0.2069 0.0940 -0.2512 0.348 Uiso 1 1 calc R U . . .
H10D_13 H 0.2276 0.1333 -0.2494 0.348 Uiso 1 1 calc R U . . .
C11B_13 C 0.1570(10) 0.1352(10) -0.2367(7) 0.285(7) Uani 1 1 d D U . . .
H11C_13 H 0.1537 0.1495 -0.2517 0.342 Uiso 1 1 calc R U . . .
H11D_13 H 0.1339 0.1124 -0.2482 0.342 Uiso 1 1 calc R U . . .
C17B_13 C 0.3449(8) 0.3265(5) -0.0317(7) 0.202(6) Uani 1 1 d D U . . .
H17C_13 H 0.3305 0.3312 -0.0099 0.242 Uiso 1 1 calc R U . . .
H17D_13 H 0.3773 0.3413 -0.0254 0.242 Uiso 1 1 calc R U . . .
C18B_13 C 0.3085(7) 0.3402(6) -0.0554(8) 0.201(5) Uani 1 1 d D U . . .
H18C_13 H 0.3188 0.3309 -0.0791 0.241 Uiso 1 1 calc R U . . .
H18D_13 H 0.3095 0.3683 -0.0456 0.241 Uiso 1 1 calc R U . . .
C23B_13 C 0.1672(7) 0.1080(5) -0.0537(7) 0.178(5) Uani 1 1 d D U . . .
H23C_13 H 0.1494 0.0946 -0.0776 0.213 Uiso 1 1 calc R U . . .
H23D_13 H 0.1707 0.0897 -0.0426 0.213 Uiso 1 1 calc R U . . .
C24B_13 C 0.1372(8) 0.1415(6) -0.0324(6) 0.175(4) Uani 1 1 d D U . . .
H24C_13 H 0.1564 0.1548 -0.0090 0.210 Uiso 1 1 calc R U . . .
H24D_13 H 0.1054 0.1311 -0.0293 0.210 Uiso 1 1 calc R U . . .
C1_14 C -0.0458(5) 0.1871(3) -0.0476(4) 0.126(3) Uani 1 1 d D U . . .
C2_14 C -0.0375(6) 0.2268(3) -0.0371(4) 0.124(4) Uani 1 1 d D U . . .
H2_14 H -0.0155 0.2404 -0.0164 0.149 Uiso 1 1 calc R U . . .
N3_14 N -0.0589(5) 0.2466(3) -0.0548(4) 0.126(4) Uani 1 1 d D U . . .
C4_14 C -0.0909(6) 0.2277(4) -0.0847(4) 0.136(5) Uani 1 1 d D U . . .
H4_14 H -0.1065 0.2419 -0.0966 0.163 Uiso 1 1 calc R U . . .
C5_14 C -0.1019(6) 0.1883(4) -0.0985(4) 0.141(5) Uani 1 1 d D U . . .
H5_14 H -0.1239 0.1757 -0.1195 0.169 Uiso 1 1 calc R U . . .
C6_14 C -0.0786(6) 0.1682(4) -0.0796(4) 0.141(4) Uani 1 1 d D U . . .
H6_14 H -0.0849 0.1415 -0.0883 0.169 Uiso 1 1 calc R U . . .
B7_14 B -0.0213(7) 0.1641(5) -0.0253(5) 0.122(3) Uani 1 1 d D U . . .
O8_14 O -0.0096(5) 0.1260(3) -0.0515(3) 0.134(3) Uani 1 1 d D U . . .
N9_14 N 0.0104(5) 0.1028(4) -0.0356(4) 0.117(3) Uani 1 1 d D U . . .
C10_14 C 0.0305(5) 0.0728(4) -0.0568(4) 0.113(3) Uani 1 1 d D U . . .
C11_14 C 0.0530(5) 0.0504(3) -0.0377(4) 0.110(3) Uani 1 1 d D U . . .
N12_14 N 0.0504(5) 0.0680(4) -0.0042(4) 0.113(3) Uani 1 1 d D U . . .
O13_14 O 0.0690(4) 0.0490(3) 0.0161(3) 0.117(3) Uani 1 1 d D U . . .
B14_14 B 0.0515(6) 0.0654(4) 0.0518(5) 0.104(3) Uani 1 1 d D U . . .
O15_14 O -0.0631(4) 0.1602(3) -0.0063(3) 0.126(3) Uani 1 1 d D U . . .
N16_14 N -0.0512(5) 0.1347(4) 0.0094(4) 0.115(3) Uani 1 1 d D U . . .
C17_14 C -0.0889(5) 0.1229(4) 0.0202(4) 0.114(3) Uani 1 1 d D U . . .
C18_14 C -0.0720(5) 0.0961(4) 0.0357(4) 0.109(3) Uani 1 1 d D U . . .
N19_14 N -0.0246(4) 0.0884(3) 0.0328(4) 0.105(3) Uani 1 1 d D U . . .
O20_14 O -0.0047(4) 0.0634(3) 0.0462(3) 0.111(3) Uani 1 1 d D U . . .
O21_14 O 0.0230(4) 0.1836(3) -0.0009(3) 0.129(3) Uani 1 1 d D U . . .
N22_14 N 0.0381(5) 0.1651(3) 0.0198(4) 0.125(4) Uani 1 1 d D U . . .
C23_14 C 0.0700(5) 0.1846(3) 0.0478(4) 0.123(3) Uani 1 1 d D U . . .
C24_14 C 0.0844(5) 0.1615(3) 0.0688(4) 0.118(3) Uani 1 1 d D U . . .
N25_14 N 0.0607(5) 0.1281(3) 0.0551(4) 0.111(3) Uani 1 1 d D U . . .
O26_14 O 0.0719(4) 0.1051(3) 0.0727(3) 0.113(3) Uani 1 1 d D U . . .
C27_14 C 0.0705(4) 0.0369(3) 0.0703(3) 0.092(3) Uani 1 1 d D U . . .
C28_14 C 0.0904(5) 0.0504(3) 0.1060(3) 0.088(3) Uani 1 1 d D U . . .
H28_14 H 0.0926 0.0770 0.1193 0.106 Uiso 1 1 calc R U . . .
N29_14 N 0.1064(4) 0.0278(3) 0.1225(3) 0.088(3) Uani 1 1 d D U . . .
C30_14 C 0.1041(5) -0.0104(3) 0.1029(3) 0.089(3) Uani 1 1 d D U . . .
H30_14 H 0.1165 -0.0266 0.1137 0.106 Uiso 1 1 calc R U . . .
C31_14 C 0.0843(5) -0.0270(3) 0.0676(3) 0.090(3) Uani 1 1 d D U . . .
H31_14 H 0.0825 -0.0538 0.0551 0.108 Uiso 1 1 calc R U . . .
C32_14 C 0.0670(5) -0.0034(3) 0.0506(3) 0.090(3) Uani 1 1 d D U . . .
H32_14 H 0.0532 -0.0141 0.0268 0.108 Uiso 1 1 calc R U . . .
C10A_14 C 0.0320(7) 0.0611(4) -0.0956(4) 0.122(4) Uani 1 1 d D U . . .
H10A_14 H 0.0463 0.0825 -0.0995 0.147 Uiso 1 1 calc R U . . .
H10B_14 H -0.0025 0.0548 -0.1080 0.147 Uiso 1 1 calc R U . . .
C11A_14 C 0.0727(6) 0.0107(4) -0.0559(4) 0.114(4) Uani 1 1 d D U . . .
H11A_14 H 0.0592 -0.0070 -0.0469 0.137 Uiso 1 1 calc R U . . .
H11B_14 H 0.1098 0.0119 -0.0512 0.137 Uiso 1 1 calc R U . . .
C17A_14 C -0.1432(5) 0.1348(5) 0.0182(5) 0.125(4) Uani 1 1 d D U . . .
H17A_14 H -0.1552 0.1317 -0.0059 0.150 Uiso 1 1 calc R U . . .
H17B_14 H -0.1448 0.1619 0.0340 0.150 Uiso 1 1 calc R U . . .
C18A_14 C -0.1077(5) 0.0800(4) 0.0526(5) 0.115(3) Uani 1 1 d D U . . .
H18A_14 H -0.0903 0.0809 0.0749 0.138 Uiso 1 1 calc R U . . .
H18B_14 H -0.1168 0.0531 0.0371 0.138 Uiso 1 1 calc R U . . .
C23A_14 C 0.0905(7) 0.2253(4) 0.0598(5) 0.129(4) Uani 1 1 d D U . . .
H23A_14 H 0.0627 0.2413 0.0574 0.155 Uiso 1 1 calc R U . . .
H23B_14 H 0.1151 0.2261 0.0445 0.155 Uiso 1 1 calc R U . . .
C24A_14 C 0.1221(6) 0.1772(4) 0.1015(4) 0.125(4) Uani 1 1 d D U . . .
H24A_14 H 0.1467 0.1579 0.1007 0.150 Uiso 1 1 calc R U . . .
H24B_14 H 0.1043 0.1823 0.1221 0.150 Uiso 1 1 calc R U . . .
C10B_14 C 0.0645(7) 0.0257(4) -0.1106(5) 0.124(4) Uani 1 1 d D U . . .
H10C_14 H 0.1004 0.0343 -0.1051 0.149 Uiso 1 1 calc R U . . .
H10D_14 H 0.0564 0.0137 -0.1363 0.149 Uiso 1 1 calc R U . . .
C11B_14 C 0.0560(7) -0.0039(4) -0.0959(4) 0.123(4) Uani 1 1 d D U . . .
H11C_14 H 0.0746 -0.0267 -0.1082 0.148 Uiso 1 1 calc R U . . .
H11D_14 H 0.0199 -0.0118 -0.1007 0.148 Uiso 1 1 calc R U . . .
C17B_14 C -0.1764(6) 0.1108(5) 0.0285(5) 0.135(4) Uani 1 1 d D U . . .
H17C_14 H -0.2079 0.1238 0.0341 0.162 Uiso 1 1 calc R U . . .
H17D_14 H -0.1850 0.0864 0.0081 0.162 Uiso 1 1 calc R U . . .
C18B_14 C -0.1553(6) 0.1017(5) 0.0595(5) 0.130(4) Uani 1 1 d D U . . .
H18C_14 H -0.1808 0.0864 0.0641 0.156 Uiso 1 1 calc R U . . .
H18D_14 H -0.1480 0.1257 0.0806 0.156 Uiso 1 1 calc R U . . .
C23B_14 C 0.1160(7) 0.2424(4) 0.0984(5) 0.134(4) Uani 1 1 d D U . . .
H23C_14 H 0.1356 0.2661 0.1030 0.161 Uiso 1 1 calc R U . . .
H23D_14 H 0.0899 0.2490 0.1143 0.161 Uiso 1 1 calc R U . . .
C24B_14 C 0.1505(6) 0.2147(4) 0.1059(6) 0.132(4) Uani 1 1 d D U . . .
H24C_14 H 0.1676 0.2272 0.1301 0.159 Uiso 1 1 calc R U . . .
H24D_14 H 0.1764 0.2081 0.0900 0.159 Uiso 1 1 calc R U . . .
C1_15 C 0.2244(5) 0.0991(4) 0.2771(4) 0.140(4) Uani 1 1 d D U . . .
C2_15 C 0.2038(5) 0.0881(4) 0.2418(4) 0.126(4) Uani 1 1 d D U . . .
H2_15 H 0.2192 0.0988 0.2284 0.151 Uiso 1 1 calc R U . . .
N3_15 N 0.1640(5) 0.0636(4) 0.2259(3) 0.124(4) Uani 1 1 d D U . . .
C4_15 C 0.1412(6) 0.0474(4) 0.2442(4) 0.137(4) Uani 1 1 d D U . . .
H4_15 H 0.1128 0.0305 0.2329 0.164 Uiso 1 1 calc R U . . .
C5_15 C 0.1588(6) 0.0553(4) 0.2795(4) 0.146(4) Uani 1 1 d D U . . .
H5_15 H 0.1433 0.0433 0.2919 0.175 Uiso 1 1 calc R U . . .
C6_15 C 0.2002(6) 0.0814(4) 0.2955(4) 0.145(4) Uani 1 1 d D U . . .
H6_15 H 0.2123 0.0875 0.3192 0.174 Uiso 1 1 calc R U . . .
B7_15 B 0.2740(6) 0.1276(6) 0.2955(6) 0.160(3) Uani 1 1 d D U . . .
O8_15 O 0.3159(5) 0.1053(4) 0.3038(4) 0.174(4) Uani 1 1 d D U . . .
N9_15 N 0.3606(6) 0.1271(5) 0.3160(5) 0.174(4) Uani 1 1 d D U . . .
C10_15 C 0.4014(6) 0.1078(5) 0.3180(5) 0.181(5) Uani 1 1 d D U . . .
C11_15 C 0.4474(6) 0.1341(5) 0.3317(5) 0.179(4) Uani 1 1 d D U . . .
N12_15 N 0.4344(6) 0.1690(4) 0.3385(5) 0.166(4) Uani 1 1 d D U . . .
O13_15 O 0.4741(5) 0.1963(4) 0.3552(4) 0.163(4) Uani 1 1 d D U . . .
B14_15 B 0.4571(7) 0.2358(6) 0.3694(5) 0.154(3) Uani 1 1 d D U . . .
O15_15 O 0.2626(5) 0.1547(5) 0.3303(5) 0.190(4) Uani 1 1 d D U . . .
N16_15 N 0.3052(6) 0.1779(5) 0.3493(5) 0.195(5) Uani 1 1 d D U . . .
C17_15 C 0.3012(7) 0.1936(5) 0.3825(5) 0.218(5) Uani 1 1 d D U . . .
C18_15 C 0.3478(7) 0.2200(5) 0.4011(5) 0.214(5) Uani 1 1 d D U . . .
N19_15 N 0.3799(6) 0.2180(5) 0.3794(5) 0.185(5) Uani 1 1 d D U . . .
O20_15 O 0.4232(5) 0.2400(4) 0.3951(4) 0.171(4) Uani 1 1 d D U . . .
O21_15 O 0.2870(5) 0.1479(4) 0.2757(4) 0.174(4) Uani 1 1 d D U . . .
N22_15 N 0.3257(6) 0.1745(5) 0.2910(5) 0.175(4) Uani 1 1 d D U . . .
C23_15 C 0.3356(6) 0.1956(5) 0.2743(4) 0.182(4) Uani 1 1 d D U . . .
C24_15 C 0.3771(6) 0.2249(5) 0.2943(4) 0.180(4) Uani 1 1 d D U . . .
N25_15 N 0.3954(6) 0.2215(5) 0.3229(4) 0.161(4) Uani 1 1 d D U . . .
O26_15 O 0.4336(5) 0.2458(4) 0.3412(4) 0.161(4) Uani 1 1 d D U . . .
C27_15 C 0.5059(5) 0.2637(4) 0.3912(4) 0.146(4) Uani 1 1 d D U . . .
C28_15 C 0.5297(5) 0.2890(4) 0.3801(4) 0.139(4) Uani 1 1 d D U . . .
H28_15 H 0.5151 0.2912 0.3595 0.167 Uiso 1 1 calc R U . . .
N29_15 N 0.5724(5) 0.3102(4) 0.3977(4) 0.133(4) Uani 1 1 d D U . . .
C30_15 C 0.5945(5) 0.3081(4) 0.4274(4) 0.140(4) Uani 1 1 d D U . . .
H30_15 H 0.6240 0.3234 0.4394 0.168 Uiso 1 1 calc R U . . .
C31_15 C 0.5747(5) 0.2835(4) 0.4407(4) 0.145(4) Uani 1 1 d D U . . .
H31_15 H 0.5907 0.2818 0.4612 0.175 Uiso 1 1 calc R U . . .
C32_15 C 0.5303(6) 0.2618(4) 0.4225(4) 0.149(4) Uani 1 1 d D U . . .
H32_15 H 0.5161 0.2454 0.4312 0.179 Uiso 1 1 calc R U . . .
C10A_15 C 0.4042(7) 0.0650(5) 0.3082(7) 0.192(5) Uani 1 1 d D U . . .
H10A_15 H 0.3893 0.0510 0.2836 0.230 Uiso 1 1 calc R U . . .
H10B_15 H 0.3840 0.0577 0.3229 0.230 Uiso 1 1 calc R U . . .
C11A_15 C 0.4990(6) 0.1203(6) 0.3388(7) 0.193(5) Uani 1 1 d D U . . .
H11A_15 H 0.5177 0.1398 0.3602 0.232 Uiso 1 1 calc R U . . .
H11B_15 H 0.5182 0.1162 0.3191 0.232 Uiso 1 1 calc R U . . .
C17A_15 C 0.2597(8) 0.1888(8) 0.4026(6) 0.240(6) Uani 1 1 d D U . . .
H17A_15 H 0.2656 0.1668 0.4087 0.288 Uiso 1 1 calc R U . . .
H17B_15 H 0.2267 0.1845 0.3882 0.288 Uiso 1 1 calc R U . . .
C18A_15 C 0.3539(9) 0.2440(8) 0.4405(5) 0.235(6) Uani 1 1 d D U . . .
H18A_15 H 0.3522 0.2712 0.4446 0.282 Uiso 1 1 calc R U . . .
H18B_15 H 0.3876 0.2405 0.4507 0.282 Uiso 1 1 calc R U . . .
C23A_15 C 0.3091(9) 0.1932(6) 0.2397(5) 0.197(5) Uani 1 1 d D U . . .
H23A_15 H 0.3182 0.1697 0.2207 0.237 Uiso 1 1 calc R U . . .
H23B_15 H 0.2724 0.1914 0.2399 0.237 Uiso 1 1 calc R U . . .
C24A_15 C 0.3933(8) 0.2550(6) 0.2820(6) 0.193(5) Uani 1 1 d D U . . .
H24A_15 H 0.4214 0.2459 0.2680 0.232 Uiso 1 1 calc R U . . .
H24B_15 H 0.4052 0.2787 0.3024 0.232 Uiso 1 1 calc R U . . .
C10B_15 C 0.4589(8) 0.0526(6) 0.3126(7) 0.200(6) Uani 1 1 d D U . . .
H10C_15 H 0.4577 0.0283 0.3154 0.240 Uiso 1 1 calc R U . . .
H10D_15 H 0.4739 0.0478 0.2911 0.240 Uiso 1 1 calc R U . . .
C11B_15 C 0.4928(8) 0.0814(6) 0.3435(7) 0.202(6) Uani 1 1 d D U . . .
H11C_15 H 0.5261 0.0710 0.3454 0.242 Uiso 1 1 calc R U . . .
H11D_15 H 0.4783 0.0864 0.3653 0.242 Uiso 1 1 calc R U . . .
C17B_15 C 0.2605(8) 0.2266(8) 0.4370(7) 0.253(7) Uani 1 1 d D U . . .
H17C_15 H 0.2531 0.2484 0.4307 0.304 Uiso 1 1 calc R U . . .
H17D_15 H 0.2343 0.2243 0.4508 0.304 Uiso 1 1 calc R U . . .
C18B_15 C 0.3137(9) 0.2341(9) 0.4598(6) 0.251(6) Uani 1 1 d D U . . .
H18C_15 H 0.3123 0.2553 0.4828 0.301 Uiso 1 1 calc R U . . .
H18D_15 H 0.3228 0.2111 0.4638 0.301 Uiso 1 1 calc R U . . .
C23B_15 C 0.3222(10) 0.2273(6) 0.2320(6) 0.206(5) Uani 1 1 d D U . . .
H23C_15 H 0.2904 0.2351 0.2231 0.247 Uiso 1 1 calc R U . . .
H23D_15 H 0.3426 0.2180 0.2124 0.247 Uiso 1 1 calc R U . . .
C24B_15 C 0.3495(9) 0.2635(6) 0.2597(7) 0.205(5) Uani 1 1 d D U . . .
H24C_15 H 0.3255 0.2788 0.2752 0.246 Uiso 1 1 calc R U . . .
H24D_15 H 0.3625 0.2788 0.2481 0.246 Uiso 1 1 calc R U . . .
C1_16 C 0.6694(5) 0.4142(4) 0.3300(4) 0.166(4) Uani 1 1 d D U . . .
C2_16 C 0.6387(5) 0.3924(4) 0.3410(5) 0.162(4) Uani 1 1 d D U . . .
H2_16 H 0.6036 0.3918 0.3350 0.194 Uiso 1 1 calc R U . . .
N3_16 N 0.6561(5) 0.3721(4) 0.3596(4) 0.158(4) Uani 1 1 d D U . . .
C4_16 C 0.7068(5) 0.3716(5) 0.3674(5) 0.174(5) Uani 1 1 d D U . . .
H4_16 H 0.7192 0.3576 0.3805 0.209 Uiso 1 1 calc R U . . .
C5_16 C 0.7416(5) 0.3912(5) 0.3568(5) 0.179(5) Uani 1 1 d D U . . .
H5_16 H 0.7767 0.3898 0.3619 0.215 Uiso 1 1 calc R U . . .
C6_16 C 0.7223(5) 0.4128(5) 0.3385(5) 0.179(4) Uani 1 1 d D U . . .
H6_16 H 0.7447 0.4267 0.3316 0.215 Uiso 1 1 calc R U . . .
B7_16 B 0.6473(7) 0.4407(6) 0.3105(6) 0.161(3) Uani 1 1 d D U . . .
O8_16 O 0.6797(5) 0.4359(4) 0.2836(4) 0.174(3) Uani 1 1 d D U . . .
N9_16 N 0.6690(6) 0.4576(5) 0.2656(5) 0.172(4) Uani 1 1 d D U . . .
C10_16 C 0.6940(6) 0.4527(5) 0.2394(5) 0.178(4) Uani 1 1 d D U . . .
C11_16 C 0.6755(6) 0.4757(5) 0.2202(5) 0.173(4) Uani 1 1 d D U . . .
N12_16 N 0.6378(6) 0.4964(5) 0.2340(5) 0.160(4) Uani 1 1 d D U . . .
O13_16 O 0.6163(5) 0.5176(4) 0.2180(4) 0.151(3) Uani 1 1 d D U . . .
B14_16 B 0.5757(7) 0.5411(5) 0.2350(5) 0.130(3) Uani 1 1 d D U . . .
O15_16 O 0.6550(6) 0.4813(4) 0.3347(4) 0.175(4) Uani 1 1 d D U . . .
N16_16 N 0.6377(7) 0.5064(4) 0.3213(4) 0.176(4) Uani 1 1 d D U . . .
C17_16 C 0.6449(6) 0.5428(4) 0.3419(4) 0.179(4) Uani 1 1 d D U . . .
C18_16 C 0.6272(6) 0.5679(4) 0.3240(4) 0.170(4) Uani 1 1 d D U . . .
N19_16 N 0.6102(6) 0.5466(4) 0.2916(4) 0.155(4) Uani 1 1 d D U . . .
O20_16 O 0.5946(5) 0.5666(3) 0.2713(4) 0.144(3) Uani 1 1 d D U . . .
O21_16 O 0.5942(4) 0.4308(4) 0.2968(4) 0.147(3) Uani 1 1 d D U . . .
N22_16 N 0.5752(5) 0.4516(4) 0.2784(4) 0.131(4) Uani 1 1 d D U . . .
C23_16 C 0.5283(5) 0.4418(4) 0.2640(4) 0.130(3) Uani 1 1 d D U . . .
C24_16 C 0.5114(4) 0.4665(4) 0.2450(4) 0.131(3) Uani 1 1 d D U . . .
N25_16 N 0.5466(5) 0.4914(4) 0.2473(4) 0.133(3) Uani 1 1 d D U . . .
O26_16 O 0.5335(4) 0.5165(3) 0.2331(4) 0.135(3) Uani 1 1 d D U . . .
C27_16 C 0.5609(4) 0.5692(4) 0.2154(4) 0.115(3) Uani 1 1 d D U . . .
C28_16 C 0.5121(4) 0.5729(4) 0.2009(4) 0.102(3) Uani 1 1 d D U . . .
H28_16 H 0.4859 0.5563 0.2007 0.123 Uiso 1 1 calc R U . . .
N29_16 N 0.5001(4) 0.5986(3) 0.1871(3) 0.097(3) Uani 1 1 d D U . . .
C30_16 C 0.5370(4) 0.6209(4) 0.1844(4) 0.107(4) Uani 1 1 d D U . . .
H30_16 H 0.5286 0.6385 0.1743 0.128 Uiso 1 1 calc R U . . .
C31_16 C 0.5880(4) 0.6185(4) 0.1964(4) 0.118(4) Uani 1 1 d D U . . .
H31_16 H 0.6139 0.6334 0.1935 0.141 Uiso 1 1 calc R U . . .
C32_16 C 0.5986(5) 0.5935(4) 0.2125(4) 0.118(4) Uani 1 1 d D U . . .
H32_16 H 0.6321 0.5926 0.2219 0.142 Uiso 1 1 calc R U . . .
C10A_16 C 0.7389(8) 0.4278(7) 0.2300(6) 0.198(5) Uani 1 1 d D U . . .
H10A_16 H 0.7318 0.4030 0.2310 0.238 Uiso 1 1 calc R U . . .
H10B_16 H 0.7688 0.4404 0.2469 0.238 Uiso 1 1 calc R U . . .
C11A_16 C 0.6978(7) 0.4743(7) 0.1880(6) 0.186(4) Uani 1 1 d D U . . .
H11A_16 H 0.7029 0.5006 0.1901 0.223 Uiso 1 1 calc R U . . .
H11B_16 H 0.6732 0.4607 0.1671 0.223 Uiso 1 1 calc R U . . .
C17A_16 C 0.6707(10) 0.5592(5) 0.3797(5) 0.194(5) Uani 1 1 d D U . . .
H17A_16 H 0.7060 0.5520 0.3798 0.233 Uiso 1 1 calc R U . . .
H17B_16 H 0.6540 0.5480 0.3932 0.233 Uiso 1 1 calc R U . . .
C18A_16 C 0.6308(9) 0.6110(4) 0.3416(5) 0.185(5) Uani 1 1 d D U . . .
H18A_16 H 0.5966 0.6203 0.3447 0.222 Uiso 1 1 calc R U . . .
H18B_16 H 0.6448 0.6209 0.3260 0.222 Uiso 1 1 calc R U . . .
C23A_16 C 0.4940(5) 0.4113(5) 0.2659(5) 0.139(4) Uani 1 1 d D U . . .
H23A_16 H 0.5090 0.3864 0.2552 0.167 Uiso 1 1 calc R U . . .
H23B_16 H 0.4922 0.4167 0.2907 0.167 Uiso 1 1 calc R U . . .
C24A_16 C 0.4581(5) 0.4625(5) 0.2264(6) 0.140(4) Uani 1 1 d D U . . .
H24A_16 H 0.4391 0.4843 0.2403 0.168 Uiso 1 1 calc R U . . .
H24B_16 H 0.4595 0.4634 0.2035 0.168 Uiso 1 1 calc R U . . .
C10B_16 C 0.7488(9) 0.4215(7) 0.1931(7) 0.208(5) Uani 1 1 d D U . . .
H10C_16 H 0.7822 0.4108 0.1897 0.250 Uiso 1 1 calc R U . . .
H10D_16 H 0.7239 0.4017 0.1765 0.250 Uiso 1 1 calc R U . . .
C11B_16 C 0.7475(8) 0.4548(7) 0.1826(7) 0.201(5) Uani 1 1 d D U . . .
H11C_16 H 0.7524 0.4456 0.1577 0.241 Uiso 1 1 calc R U . . .
H11D_16 H 0.7753 0.4734 0.1966 0.241 Uiso 1 1 calc R U . . .
C17B_16 C 0.6694(10) 0.6022(5) 0.3971(5) 0.198(5) Uani 1 1 d D U . . .
H17C_16 H 0.6418 0.6077 0.4118 0.237 Uiso 1 1 calc R U . . .
H17D_16 H 0.7009 0.6114 0.4133 0.237 Uiso 1 1 calc R U . . .
C18B_16 C 0.6632(10) 0.6275(5) 0.3773(6) 0.199(5) Uani 1 1 d D U . . .
H18C_16 H 0.6970 0.6344 0.3738 0.239 Uiso 1 1 calc R U . . .
H18D_16 H 0.6486 0.6513 0.3921 0.239 Uiso 1 1 calc R U . . .
C23B_16 C 0.4406(6) 0.4087(6) 0.2474(6) 0.149(4) Uani 1 1 d D U . . .
H23C_16 H 0.4185 0.4205 0.2656 0.179 Uiso 1 1 calc R U . . .
H23D_16 H 0.4298 0.3814 0.2353 0.179 Uiso 1 1 calc R U . . .
C24B_16 C 0.4309(6) 0.4263(6) 0.2212(6) 0.148(4) Uani 1 1 d D U . . .
H24C_16 H 0.4377 0.4069 0.1984 0.178 Uiso 1 1 calc R U . . .
H24D_16 H 0.3947 0.4305 0.2190 0.178 Uiso 1 1 calc R U . . .
C1_17 C 0.2679(3) 0.6001(3) 0.1334(3) 0.105(3) Uani 1 1 d D U . . .
C2_17 C 0.3183(4) 0.5927(3) 0.1419(4) 0.096(4) Uani 1 1 d D U . . .
H2_17 H 0.3266 0.5670 0.1351 0.116 Uiso 1 1 calc R U . . .
N3_17 N 0.3553(4) 0.6201(3) 0.1590(3) 0.094(3) Uani 1 1 d D U . . .
C4_17 C 0.3446(4) 0.6570(3) 0.1687(4) 0.102(4) Uani 1 1 d D U . . .
H4_17 H 0.3707 0.6760 0.1803 0.122 Uiso 1 1 calc R U . . .
C5_17 C 0.2955(4) 0.6685(3) 0.1623(4) 0.109(4) Uani 1 1 d D U . . .
H5_17 H 0.2885 0.6946 0.1696 0.131 Uiso 1 1 calc R U . . .
C6_17 C 0.2576(4) 0.6393(3) 0.1444(4) 0.113(4) Uani 1 1 d D U . . .
H6_17 H 0.2245 0.6459 0.1397 0.135 Uiso 1 1 calc R U . . .
B7_17 B 0.2238(5) 0.5674(4) 0.1120(5) 0.112(3) Uani 1 1 d D U . . .
O8_17 O 0.2116(4) 0.5713(3) 0.0790(3) 0.127(3) Uani 1 1 d D U . . .
N9_17 N 0.1777(5) 0.5427(4) 0.0551(4) 0.125(3) Uani 1 1 d D U . . .
C10_17 C 0.1720(5) 0.5376(4) 0.0222(4) 0.131(3) Uani 1 1 d D U . . .
C11_17 C 0.1359(5) 0.5054(4) -0.0008(4) 0.123(3) Uani 1 1 d D U . . .
N12_17 N 0.1183(4) 0.4891(3) 0.0175(3) 0.099(3) Uani 1 1 d D U . . .
O13_17 O 0.0807(3) 0.4625(3) 0.0003(3) 0.102(2) Uani 1 1 d D U . . .
B14_17 B 0.0527(5) 0.4532(4) 0.0251(4) 0.094(3) Uani 1 1 d D U . . .
O15_17 O 0.1778(4) 0.5766(3) 0.1331(3) 0.129(3) Uani 1 1 d D U . . .
N16_17 N 0.1366(5) 0.5548(4) 0.1132(4) 0.130(4) Uani 1 1 d D U . . .
C17_17 C 0.0928(5) 0.5679(4) 0.1225(4) 0.135(4) Uani 1 1 d D U . . .
C18_17 C 0.0507(5) 0.5420(4) 0.0977(4) 0.123(4) Uani 1 1 d D U . . .
N19_17 N 0.0666(4) 0.5143(3) 0.0712(3) 0.095(3) Uani 1 1 d D U . . .
O20_17 O 0.0296(3) 0.4875(3) 0.0488(3) 0.095(3) Uani 1 1 d D U . . .
O21_17 O 0.2378(4) 0.5307(3) 0.1091(3) 0.117(3) Uani 1 1 d D U . . .
N22_17 N 0.2006(5) 0.5030(3) 0.0923(4) 0.118(4) Uani 1 1 d D U . . .
C23_17 C 0.2062(5) 0.4702(4) 0.0950(4) 0.127(4) Uani 1 1 d D U . . .
C24_17 C 0.1619(5) 0.4429(3) 0.0766(4) 0.127(4) Uani 1 1 d D U . . .
N25_17 N 0.1257(4) 0.4586(3) 0.0636(4) 0.114(4) Uani 1 1 d D U . . .
O26_17 O 0.0847(4) 0.4348(3) 0.0443(3) 0.111(3) Uani 1 1 d D U . . .
C27_17 C 0.0065(4) 0.4238(3) 0.0001(3) 0.097(3) Uani 1 1 d D U . . .
C28_17 C -0.0006(4) 0.3849(3) -0.0064(4) 0.098(4) Uani 1 1 d D U . . .
H28_17 H 0.0222 0.3750 0.0063 0.117 Uiso 1 1 calc R U . . .
N29_17 N -0.0377(4) 0.3608(3) -0.0293(3) 0.094(3) Uani 1 1 d D U . . .
C30_17 C -0.0723(5) 0.3746(3) -0.0468(4) 0.106(4) Uani 1 1 d D U . . .
H30_17 H -0.0984 0.3578 -0.0628 0.127 Uiso 1 1 calc R U . . .
C31_17 C -0.0706(5) 0.4129(3) -0.0420(4) 0.109(4) Uani 1 1 d D U . . .
H31_17 H -0.0956 0.4224 -0.0538 0.131 Uiso 1 1 calc R U . . .
C32_17 C -0.0305(4) 0.4368(3) -0.0190(4) 0.104(4) Uani 1 1 d D U . . .
H32_17 H -0.0280 0.4625 -0.0162 0.125 Uiso 1 1 calc R U . . .
C10A_17 C 0.2001(7) 0.5611(5) 0.0077(4) 0.147(4) Uani 1 1 d D U . . .
H10A_17 H 0.2365 0.5574 0.0108 0.176 Uiso 1 1 calc R U . . .
H10B_17 H 0.1948 0.5884 0.0208 0.176 Uiso 1 1 calc R U . . .
C11A_17 C 0.1205(7) 0.4955(6) -0.0397(4) 0.146(4) Uani 1 1 d D U . . .
H11A_17 H 0.0915 0.5101 -0.0429 0.175 Uiso 1 1 calc R U . . .
H11B_17 H 0.1109 0.4680 -0.0523 0.175 Uiso 1 1 calc R U . . .
C17A_17 C 0.0857(6) 0.6043(5) 0.1540(5) 0.159(5) Uani 1 1 d D U . . .
H17A_17 H 0.1082 0.6250 0.1549 0.190 Uiso 1 1 calc R U . . .
H17B_17 H 0.0943 0.6003 0.1757 0.190 Uiso 1 1 calc R U . . .
C18A_17 C -0.0038(5) 0.5493(5) 0.1047(5) 0.147(5) Uani 1 1 d D U . . .
H18A_17 H -0.0212 0.5253 0.1017 0.177 Uiso 1 1 calc R U . . .
H18B_17 H -0.0214 0.5582 0.0876 0.177 Uiso 1 1 calc R U . . .
C23A_17 C 0.2503(6) 0.4596(4) 0.1153(5) 0.138(4) Uani 1 1 d D U . . .
H23A_17 H 0.2821 0.4684 0.1107 0.166 Uiso 1 1 calc R U . . .
H23B_17 H 0.2482 0.4726 0.1406 0.166 Uiso 1 1 calc R U . . .
C24A_17 C 0.1600(6) 0.4020(4) 0.0735(5) 0.137(4) Uani 1 1 d D U . . .
H24A_17 H 0.1655 0.3846 0.0496 0.164 Uiso 1 1 calc R U . . .
H24B_17 H 0.1264 0.3955 0.0775 0.164 Uiso 1 1 calc R U . . .
C10B_17 C 0.1816(8) 0.5493(5) -0.0315(5) 0.156(4) Uani 1 1 d D U . . .
H10C_17 H 0.2082 0.5572 -0.0419 0.187 Uiso 1 1 calc R U . . .
H10D_17 H 0.1520 0.5639 -0.0332 0.187 Uiso 1 1 calc R U . . .
C11B_17 C 0.1670(8) 0.5060(5) -0.0544(5) 0.166(5) Uani 1 1 d D U . . .
H11C_17 H 0.1954 0.4902 -0.0528 0.199 Uiso 1 1 calc R U . . .
H11D_17 H 0.1581 0.5017 -0.0792 0.199 Uiso 1 1 calc R U . . .
C17B_17 C 0.0299(6) 0.6154(5) 0.1513(6) 0.168(5) Uani 1 1 d D U . . .
H17C_17 H 0.0235 0.6249 0.1327 0.201 Uiso 1 1 calc R U . . .
H17D_17 H 0.0236 0.6360 0.1736 0.201 Uiso 1 1 calc R U . . .
C18B_17 C -0.0059(6) 0.5800(5) 0.1427(5) 0.167(5) Uani 1 1 d D U . . .
H18C_17 H 0.0037 0.5686 0.1596 0.200 Uiso 1 1 calc R U . . .
H18D_17 H -0.0406 0.5882 0.1452 0.200 Uiso 1 1 calc R U . . .
C23B_17 C 0.2504(6) 0.4173(4) 0.1051(6) 0.146(5) Uani 1 1 d D U . . .
H23C_17 H 0.2730 0.4128 0.1232 0.175 Uiso 1 1 calc R U . . .
H23D_17 H 0.2652 0.4057 0.0830 0.175 Uiso 1 1 calc R U . . .
C24B_17 C 0.2006(6) 0.3963(5) 0.1003(6) 0.148(5) Uani 1 1 d D U . . .
H24C_17 H 0.1877 0.4051 0.1231 0.178 Uiso 1 1 calc R U . . .
H24D_17 H 0.2060 0.3688 0.0925 0.178 Uiso 1 1 calc R U . . .
C1_18 C 0.0365(5) 0.3824(3) 0.3859(4) 0.139(4) Uani 1 1 d D U . . .
C2_18 C 0.0410(6) 0.4138(4) 0.3768(4) 0.131(4) Uani 1 1 d D U . . .
H2_18 H 0.0434 0.4083 0.3530 0.158 Uiso 1 1 calc R U . . .
N3_18 N 0.0423(5) 0.4512(4) 0.3992(4) 0.134(4) Uani 1 1 d D U . . .
C4_18 C 0.0388(6) 0.4587(4) 0.4332(4) 0.148(5) Uani 1 1 d D U . . .
H4_18 H 0.0394 0.4845 0.4492 0.178 Uiso 1 1 calc R U . . .
C5_18 C 0.0342(6) 0.4304(5) 0.4461(4) 0.152(4) Uani 1 1 d D U . . .
H5_18 H 0.0319 0.4369 0.4700 0.182 Uiso 1 1 calc R U . . .
C6_18 C 0.0333(6) 0.3922(4) 0.4219(4) 0.150(4) Uani 1 1 d D U . . .
H6_18 H 0.0305 0.3725 0.4298 0.180 Uiso 1 1 calc R U . . .
B7_18 B 0.0362(8) 0.3380(4) 0.3583(5) 0.140(3) Uani 1 1 d D U . . .
O8_18 O 0.0243(5) 0.3369(3) 0.3223(3) 0.135(3) Uani 1 1 d D U . . .
N9_18 N 0.0191(5) 0.3005(4) 0.2977(4) 0.130(4) Uani 1 1 d D U . . .
C10_18 C -0.0035(6) 0.2954(4) 0.2667(4) 0.141(4) Uani 1 1 d D U . . .
C11_18 C -0.0119(6) 0.2532(4) 0.2426(4) 0.149(4) Uani 1 1 d D U . . .
N12_18 N 0.0041(6) 0.2312(4) 0.2585(4) 0.145(4) Uani 1 1 d D U . . .
O13_18 O 0.0012(5) 0.1921(3) 0.2389(4) 0.146(4) Uani 1 1 d D U . . .
B14_18 B 0.0335(8) 0.1724(4) 0.2555(5) 0.144(3) Uani 1 1 d D U . . .
O15_18 O -0.0038(5) 0.3161(4) 0.3669(4) 0.149(3) Uani 1 1 d D U . . .
N16_18 N -0.0012(6) 0.2774(5) 0.3473(5) 0.154(4) Uani 1 1 d D U . . .
C17_18 C -0.0175(6) 0.2548(5) 0.3610(5) 0.165(4) Uani 1 1 d D U . . .
C18_18 C -0.0098(6) 0.2134(5) 0.3397(5) 0.168(4) Uani 1 1 d D U . . .
N19_18 N 0.0147(6) 0.2093(5) 0.3132(4) 0.161(4) Uani 1 1 d D U . . .
O20_18 O 0.0232(5) 0.1724(4) 0.2892(4) 0.158(3) Uani 1 1 d D U . . .
O21_18 O 0.0866(5) 0.3238(4) 0.3629(4) 0.146(3) Uani 1 1 d D U . . .
N22_18 N 0.0906(6) 0.2875(4) 0.3387(4) 0.149(4) Uani 1 1 d D U . . .
C23_18 C 0.1361(6) 0.2752(5) 0.3333(5) 0.172(5) Uani 1 1 d D U . . .
C24_18 C 0.1365(6) 0.2370(5) 0.3033(5) 0.175(5) Uani 1 1 d D U . . .
N25_18 N 0.0910(6) 0.2245(4) 0.2872(5) 0.155(4) Uani 1 1 d D U . . .
O26_18 O 0.0858(5) 0.1886(4) 0.2621(4) 0.146(3) Uani 1 1 d D U . . .
C27_18 C 0.0298(5) 0.1278(3) 0.2279(4) 0.133(4) Uani 1 1 d D U . . .
C28_18 C 0.0714(5) 0.1091(4) 0.2119(4) 0.119(4) Uani 1 1 d D U . . .
H28_18 H 0.1018 0.1240 0.2177 0.143 Uiso 1 1 calc R U . . .
N29_18 N 0.0726(5) 0.0721(4) 0.1892(4) 0.116(3) Uani 1 1 d D U . . .
C30_18 C 0.0291(6) 0.0506(4) 0.1799(4) 0.134(4) Uani 1 1 d D U . . .
H30_18 H 0.0287 0.0248 0.1638 0.161 Uiso 1 1 calc R U . . .
C31_18 C -0.0154(6) 0.0654(4) 0.1934(4) 0.146(5) Uani 1 1 d D U . . .
H31_18 H -0.0454 0.0499 0.1866 0.176 Uiso 1 1 calc R U . . .
C32_18 C -0.0148(5) 0.1041(4) 0.2175(4) 0.145(5) Uani 1 1 d D U . . .
H32_18 H -0.0447 0.1142 0.2267 0.174 Uiso 1 1 calc R U . . .
C10A_18 C -0.0208(8) 0.3268(4) 0.2552(5) 0.152(5) Uani 1 1 d D U . . .
H10A_18 H 0.0066 0.3466 0.2620 0.183 Uiso 1 1 calc R U . . .
H10B_18 H -0.0497 0.3388 0.2672 0.183 Uiso 1 1 calc R U . . .
C11A_18 C -0.0345(8) 0.2397(5) 0.2044(4) 0.160(5) Uani 1 1 d D U . . .
H11A_18 H -0.0555 0.2160 0.1973 0.193 Uiso 1 1 calc R U . . .
H11B_18 H -0.0075 0.2344 0.1893 0.193 Uiso 1 1 calc R U . . .
C17A_18 C -0.0412(9) 0.2679(6) 0.3948(5) 0.179(5) Uani 1 1 d D U . . .
H17A_18 H -0.0738 0.2786 0.3913 0.215 Uiso 1 1 calc R U . . .
H17B_18 H -0.0193 0.2885 0.4133 0.215 Uiso 1 1 calc R U . . .
C18A_18 C -0.0298(9) 0.1825(5) 0.3499(6) 0.177(5) Uani 1 1 d D U . . .
H18A_18 H -0.0012 0.1718 0.3593 0.212 Uiso 1 1 calc R U . . .
H18B_18 H -0.0471 0.1617 0.3288 0.212 Uiso 1 1 calc R U . . .
C23A_18 C 0.1849(6) 0.2979(5) 0.3535(7) 0.198(6) Uani 1 1 d D U . . .
H23A_18 H 0.1803 0.3139 0.3780 0.238 Uiso 1 1 calc R U . . .
H23B_18 H 0.1958 0.3146 0.3426 0.238 Uiso 1 1 calc R U . . .
C24A_18 C 0.1851(6) 0.2163(6) 0.2954(7) 0.202(6) Uani 1 1 d D U . . .
H24A_18 H 0.1859 0.2047 0.2699 0.243 Uiso 1 1 calc R U . . .
H24B_18 H 0.1859 0.1955 0.3036 0.243 Uiso 1 1 calc R U . . .
C10B_18 C -0.0361(8) 0.3108(5) 0.2150(5) 0.156(5) Uani 1 1 d D U . . .
H10C_18 H -0.0054 0.3067 0.2034 0.188 Uiso 1 1 calc R U . . .
H10D_18 H -0.0551 0.3300 0.2093 0.188 Uiso 1 1 calc R U . . .
C11B_18 C -0.0685(8) 0.2728(5) 0.2001(6) 0.161(5) Uani 1 1 d D U . . .
H11C_18 H -0.0807 0.2658 0.1751 0.193 Uiso 1 1 calc R U . . .
H11D_18 H -0.0980 0.2759 0.2128 0.193 Uiso 1 1 calc R U . . .
C17B_18 C -0.0497(10) 0.2364(6) 0.4073(6) 0.187(5) Uani 1 1 d D U . . .
H17C_18 H -0.0181 0.2336 0.4204 0.225 Uiso 1 1 calc R U . . .
H17D_18 H -0.0753 0.2443 0.4235 0.225 Uiso 1 1 calc R U . . .
C18B_18 C -0.0668(9) 0.1978(6) 0.3778(6) 0.192(5) Uani 1 1 d D U . . .
H18C_18 H -0.0999 0.2000 0.3660 0.230 Uiso 1 1 calc R U . . .
H18D_18 H -0.0708 0.1790 0.3880 0.230 Uiso 1 1 calc R U . . .
C23B_18 C 0.2247(8) 0.2674(7) 0.3519(7) 0.217(6) Uani 1 1 d D U . . .
H23C_18 H 0.2571 0.2802 0.3651 0.260 Uiso 1 1 calc R U . . .
H23D_18 H 0.2131 0.2506 0.3625 0.260 Uiso 1 1 calc R U . . .
C24B_18 C 0.2313(7) 0.2435(7) 0.3132(7) 0.216(6) Uani 1 1 d D U . . .
H24C_18 H 0.2353 0.2605 0.3012 0.259 Uiso 1 1 calc R U . . .
H24D_18 H 0.2618 0.2288 0.3119 0.259 Uiso 1 1 calc R U . . .
C1_19 C 0.2804(4) 0.0169(4) 0.1342(3) 0.118(3) Uani 1 1 d D U . . .
C2_19 C 0.2338(4) 0.0327(4) 0.1430(4) 0.110(3) Uani 1 1 d D U . . .
H2_19 H 0.2232 0.0522 0.1358 0.132 Uiso 1 1 calc R U . . .
N3_19 N 0.2033(4) 0.0217(3) 0.1610(3) 0.107(3) Uani 1 1 d D U . . .
C4_19 C 0.2179(5) -0.0060(4) 0.1718(4) 0.115(4) Uani 1 1 d D U . . .
H4_19 H 0.1963 -0.0139 0.1841 0.138 Uiso 1 1 calc R U . . .
C5_19 C 0.2640(5) -0.0235(4) 0.1654(4) 0.117(4) Uani 1 1 d D U . . .
H5_19 H 0.2736 -0.0425 0.1735 0.140 Uiso 1 1 calc R U . . .
C6_19 C 0.2953(5) -0.0115(4) 0.1464(4) 0.120(3) Uani 1 1 d D U . . .
H6_19 H 0.3265 -0.0227 0.1417 0.144 Uiso 1 1 calc R U . . .
B7_19 B 0.3150(6) 0.0291(6) 0.1108(5) 0.131(3) Uani 1 1 d D U . . .
O8_19 O 0.2954(5) 0.0618(4) 0.1035(4) 0.137(3) Uani 1 1 d D U . . .
N9_19 N 0.3272(6) 0.0745(4) 0.0867(5) 0.144(3) Uani 1 1 d D U . . .
C10_19 C 0.3220(6) 0.1099(4) 0.0898(4) 0.152(3) Uani 1 1 d D U . . .
C11_19 C 0.3605(6) 0.1214(4) 0.0718(4) 0.150(3) Uani 1 1 d D U . . .
N12_19 N 0.3922(5) 0.0952(4) 0.0584(4) 0.129(3) Uani 1 1 d D U . . .
O13_19 O 0.4258(4) 0.1020(3) 0.0396(3) 0.119(3) Uani 1 1 d D U . . .
B14_19 B 0.4530(5) 0.0668(5) 0.0220(4) 0.105(3) Uani 1 1 d D U . . .
O15_19 O 0.3160(4) -0.0049(4) 0.0775(4) 0.137(3) Uani 1 1 d D U . . .
N16_19 N 0.3422(5) 0.0031(4) 0.0543(4) 0.136(3) Uani 1 1 d D U . . .
C17_19 C 0.3387(5) -0.0232(4) 0.0221(4) 0.136(4) Uani 1 1 d D U . . .
C18_19 C 0.3645(5) -0.0101(4) -0.0010(4) 0.133(3) Uani 1 1 d D U . . .
N19_19 N 0.3852(4) 0.0239(4) 0.0165(4) 0.107(3) Uani 1 1 d D U . . .
O20_19 O 0.4162(4) 0.0358(3) -0.0021(3) 0.103(2) Uani 1 1 d D U . . .
O21_19 O 0.3670(4) 0.0381(4) 0.1301(4) 0.146(3) Uani 1 1 d D U . . .
N22_19 N 0.4012(5) 0.0429(5) 0.1098(5) 0.143(3) Uani 1 1 d D U . . .
C23_19 C 0.4481(5) 0.0380(5) 0.1189(4) 0.151(3) Uani 1 1 d D U . . .
C24_19 C 0.4817(5) 0.0429(5) 0.0946(4) 0.149(3) Uani 1 1 d D U . . .
N25_19 N 0.4565(5) 0.0463(4) 0.0672(4) 0.128(3) Uani 1 1 d D U . . .
O26_19 O 0.4847(4) 0.0529(3) 0.0452(3) 0.112(3) Uani 1 1 d D U . . .
C27_19 C 0.4900(4) 0.0743(3) -0.0026(3) 0.102(3) Uani 1 1 d D U . . .
C28_19 C 0.4918(5) 0.1074(3) -0.0094(4) 0.101(3) Uani 1 1 d D U . . .
H28_19 H 0.4702 0.1270 0.0016 0.121 Uiso 1 1 calc R U . . .
N29_19 N 0.5220(4) 0.1134(3) -0.0305(3) 0.101(3) Uani 1 1 d D U . . .
C30_19 C 0.5523(5) 0.0860(4) -0.0471(4) 0.110(3) Uani 1 1 d D U . . .
H30_19 H 0.5742 0.0904 -0.0613 0.132 Uiso 1 1 calc R U . . .
C31_19 C 0.5526(5) 0.0511(4) -0.0441(4) 0.120(4) Uani 1 1 d D U . . .
H31_19 H 0.5728 0.0315 -0.0571 0.144 Uiso 1 1 calc R U . . .
C32_19 C 0.5221(5) 0.0460(4) -0.0214(4) 0.115(3) Uani 1 1 d D U . . .
H32_19 H 0.5228 0.0228 -0.0185 0.138 Uiso 1 1 calc R U . . .
C10A_19 C 0.2833(8) 0.1369(5) 0.1092(6) 0.171(4) Uani 1 1 d D U . . .
H10A_19 H 0.2493 0.1272 0.0969 0.206 Uiso 1 1 calc R U . . .
H10B_19 H 0.2847 0.1378 0.1331 0.206 Uiso 1 1 calc R U . . .
C11A_19 C 0.3588(8) 0.1594(5) 0.0684(6) 0.164(4) Uani 1 1 d D U . . .
H11A_19 H 0.3886 0.1756 0.0827 0.197 Uiso 1 1 calc R U . . .
H11B_19 H 0.3607 0.1548 0.0438 0.197 Uiso 1 1 calc R U . . .
C17A_19 C 0.3109(7) -0.0623(5) 0.0093(5) 0.156(4) Uani 1 1 d D U . . .
H17A_19 H 0.2757 -0.0588 0.0141 0.187 Uiso 1 1 calc R U . . .
H17B_19 H 0.3268 -0.0768 0.0221 0.187 Uiso 1 1 calc R U . . .
C18A_19 C 0.3675(7) -0.0365(5) -0.0388(5) 0.157(4) Uani 1 1 d D U . . .
H18A_19 H 0.4009 -0.0326 -0.0449 0.189 Uiso 1 1 calc R U . . .
H18B_19 H 0.3421 -0.0298 -0.0541 0.189 Uiso 1 1 calc R U . . .
C23A_19 C 0.4684(6) 0.0270(7) 0.1486(5) 0.164(4) Uani 1 1 d D U . . .
H23A_19 H 0.4481 0.0048 0.1470 0.196 Uiso 1 1 calc R U . . .
H23B_19 H 0.4643 0.0484 0.1710 0.196 Uiso 1 1 calc R U . . .
C24A_19 C 0.5384(5) 0.0438(7) 0.1035(5) 0.166(4) Uani 1 1 d D U . . .
H24A_19 H 0.5536 0.0662 0.1016 0.200 Uiso 1 1 calc R U . . .
H24B_19 H 0.5514 0.0208 0.0862 0.200 Uiso 1 1 calc R U . . .
C10B_19 C 0.2933(9) 0.1777(5) 0.1116(6) 0.178(5) Uani 1 1 d D U . . .
H10C_19 H 0.2620 0.1914 0.1161 0.214 Uiso 1 1 calc R U . . .
H10D_19 H 0.3187 0.1912 0.1320 0.214 Uiso 1 1 calc R U . . .
C11B_19 C 0.3112(8) 0.1811(6) 0.0800(7) 0.179(5) Uani 1 1 d D U . . .
H11C_19 H 0.2839 0.1713 0.0603 0.215 Uiso 1 1 calc R U . . .
H11D_19 H 0.3181 0.2083 0.0855 0.215 Uiso 1 1 calc R U . . .
C17B_19 C 0.3120(8) -0.0853(6) -0.0308(6) 0.165(5) Uani 1 1 d D U . . .
H17C_19 H 0.3077 -0.1127 -0.0360 0.198 Uiso 1 1 calc R U . . .
H17D_19 H 0.2826 -0.0788 -0.0434 0.198 Uiso 1 1 calc R U . . .
C18B_19 C 0.3588(8) -0.0797(5) -0.0461(6) 0.171(5) Uani 1 1 d D U . . .
H18C_19 H 0.3545 -0.0952 -0.0716 0.205 Uiso 1 1 calc R U . . .
H18D_19 H 0.3883 -0.0882 -0.0355 0.205 Uiso 1 1 calc R U . . .
C23B_19 C 0.5239(6) 0.0172(7) 0.1488(7) 0.173(4) Uani 1 1 d D U . . .
H23C_19 H 0.5372 0.0180 0.1719 0.207 Uiso 1 1 calc R U . . .
H23D_19 H 0.5269 -0.0088 0.1310 0.207 Uiso 1 1 calc R U . . .
C24B_19 C 0.5546(7) 0.0456(7) 0.1409(6) 0.179(5) Uani 1 1 d D U . . .
H24C_19 H 0.5905 0.0403 0.1431 0.214 Uiso 1 1 calc R U . . .
H24D_19 H 0.5506 0.0717 0.1582 0.214 Uiso 1 1 calc R U . . .
C1_20 C 0.5232(6) 0.2704(3) -0.0497(4) 0.153(4) Uani 1 1 d D U . . .
C2_20 C 0.5178(7) 0.2395(3) -0.0400(4) 0.154(4) Uani 1 1 d D U . . .
H2_20 H 0.5056 0.2447 -0.0184 0.185 Uiso 1 1 calc R U . . .
N3_20 N 0.5286(6) 0.2030(3) -0.0593(4) 0.157(4) Uani 1 1 d D U . . .
C4_20 C 0.5449(8) 0.1957(4) -0.0905(4) 0.174(5) Uani 1 1 d D U . . .
H4_20 H 0.5518 0.1702 -0.1045 0.209 Uiso 1 1 calc R U . . .
C5_20 C 0.5519(8) 0.2234(4) -0.1035(4) 0.175(5) Uani 1 1 d D U . . .
H5_20 H 0.5634 0.2171 -0.1255 0.210 Uiso 1 1 calc R U . . .
C6_20 C 0.5413(7) 0.2611(4) -0.0825(4) 0.165(4) Uani 1 1 d D U . . .
H6_20 H 0.5463 0.2806 -0.0904 0.198 Uiso 1 1 calc R U . . .
B7_20 B 0.5110(9) 0.3140(4) -0.0261(5) 0.146(3) Uani 1 1 d D U . . .
O8_20 O 0.4898(6) 0.3181(4) 0.0065(4) 0.172(3) Uani 1 1 d D U . . .
N9_20 N 0.4730(6) 0.3553(4) 0.0230(4) 0.158(4) Uani 1 1 d D U . . .
C10_20 C 0.4453(6) 0.3577(4) 0.0472(4) 0.139(3) Uani 1 1 d D U . . .
C11_20 C 0.4323(5) 0.3988(4) 0.0648(4) 0.120(3) Uani 1 1 d D U . . .
N12_20 N 0.4503(5) 0.4195(3) 0.0499(4) 0.109(3) Uani 1 1 d D U . . .
O13_20 O 0.4428(4) 0.4570(3) 0.0655(3) 0.118(3) Uani 1 1 d D U . . .
B14_20 B 0.4662(7) 0.4810(3) 0.0507(5) 0.113(3) Uani 1 1 d D U . . .
O15_20 O 0.4806(5) 0.3262(3) -0.0509(4) 0.145(3) Uani 1 1 d D U . . .
N16_20 N 0.4691(5) 0.3650(4) -0.0366(4) 0.127(4) Uani 1 1 d D U . . .
C17_20 C 0.4455(5) 0.3775(4) -0.0587(4) 0.120(3) Uani 1 1 d D U . . .
C18_20 C 0.4352(5) 0.4185(4) -0.0396(4) 0.117(3) Uani 1 1 d D U . . .
N19_20 N 0.4514(6) 0.4306(3) -0.0066(4) 0.125(3) Uani 1 1 d D U . . .
O20_20 O 0.4473(5) 0.4692(3) 0.0146(3) 0.134(3) Uani 1 1 d D U . . .
O21_20 O 0.5576(5) 0.3358(4) -0.0137(4) 0.149(3) Uani 1 1 d D U . . .
N22_20 N 0.5510(6) 0.3732(4) 0.0049(4) 0.133(4) Uani 1 1 d D U . . .
C23_20 C 0.5932(6) 0.3937(4) 0.0186(4) 0.140(4) Uani 1 1 d D U . . .
C24_20 C 0.5831(5) 0.4345(4) 0.0393(4) 0.144(4) Uani 1 1 d D U . . .
N25_20 N 0.5346(5) 0.4401(4) 0.0362(4) 0.136(4) Uani 1 1 d D U . . .
O26_20 O 0.5211(4) 0.4761(3) 0.0505(4) 0.138(3) Uani 1 1 d D U . . .
C27_20 C 0.4544(4) 0.5257(3) 0.0703(3) 0.097(3) Uani 1 1 d D U . . .
C28_20 C 0.4471(4) 0.5442(3) 0.1059(3) 0.087(3) Uani 1 1 d D U . . .
H28_20 H 0.4493 0.5296 0.1195 0.104 Uiso 1 1 calc R U . . .
N29_20 N 0.4373(4) 0.5814(3) 0.1216(3) 0.085(3) Uani 1 1 d D U . . .
C30_20 C 0.4350(5) 0.6030(3) 0.1024(4) 0.091(3) Uani 1 1 d D U . . .
H30_20 H 0.4297 0.6293 0.1136 0.109 Uiso 1 1 calc R U . . .
C31_20 C 0.4403(5) 0.5873(3) 0.0666(4) 0.097(3) Uani 1 1 d D U . . .
H31_20 H 0.4376 0.6026 0.0537 0.116 Uiso 1 1 calc R U . . .
C32_20 C 0.4497(5) 0.5485(3) 0.0505(3) 0.100(3) Uani 1 1 d D U . . .
H32_20 H 0.4529 0.5373 0.0263 0.120 Uiso 1 1 calc R U . . .
C10A_20 C 0.4289(8) 0.3276(4) 0.0592(5) 0.144(4) Uani 1 1 d D U . . .
H10A_20 H 0.4586 0.3199 0.0704 0.172 Uiso 1 1 calc R U . . .
H10B_20 H 0.4143 0.3050 0.0386 0.172 Uiso 1 1 calc R U . . .
C11A_20 C 0.4038(7) 0.4121(4) 0.0962(4) 0.125(4) Uani 1 1 d D U . . .
H11A_20 H 0.3714 0.4213 0.0898 0.150 Uiso 1 1 calc R U . . .
H11B_20 H 0.4230 0.4340 0.1152 0.150 Uiso 1 1 calc R U . . .
C17A_20 C 0.4280(7) 0.3558(4) -0.0978(4) 0.125(4) Uani 1 1 d D U . . .
H17A_20 H 0.4116 0.3311 -0.1020 0.149 Uiso 1 1 calc R U . . .
H17B_20 H 0.4573 0.3508 -0.1108 0.149 Uiso 1 1 calc R U . . .
C18A_20 C 0.4105(7) 0.4416(4) -0.0586(4) 0.116(4) Uani 1 1 d D U . . .
H18A_20 H 0.4293 0.4664 -0.0507 0.139 Uiso 1 1 calc R U . . .
H18B_20 H 0.3758 0.4465 -0.0530 0.139 Uiso 1 1 calc R U . . .
C23A_20 C 0.6462(6) 0.3795(5) 0.0151(6) 0.158(5) Uani 1 1 d D U . . .
H23A_20 H 0.6477 0.3607 -0.0091 0.190 Uiso 1 1 calc R U . . .
H23B_20 H 0.6547 0.3667 0.0310 0.190 Uiso 1 1 calc R U . . .
C24A_20 C 0.6265(6) 0.4637(5) 0.0582(6) 0.165(5) Uani 1 1 d D U . . .
H24A_20 H 0.6194 0.4795 0.0822 0.198 Uiso 1 1 calc R U . . .
H24B_20 H 0.6292 0.4807 0.0460 0.198 Uiso 1 1 calc R U . . .
C10B_20 C 0.3904(8) 0.3417(4) 0.0848(5) 0.146(4) Uani 1 1 d D U . . .
H10C_20 H 0.3922 0.3259 0.0985 0.175 Uiso 1 1 calc R U . . .
H10D_20 H 0.3568 0.3362 0.0710 0.175 Uiso 1 1 calc R U . . .
C11B_20 C 0.3933(8) 0.3827(4) 0.1103(5) 0.130(4) Uani 1 1 d D U . . .
H11C_20 H 0.3611 0.3882 0.1202 0.156 Uiso 1 1 calc R U . . .
H11D_20 H 0.4198 0.3860 0.1298 0.156 Uiso 1 1 calc R U . . .
C17B_20 C 0.3911(7) 0.3788(4) -0.1109(5) 0.123(4) Uani 1 1 d D U . . .
H17C_20 H 0.3862 0.3673 -0.1368 0.148 Uiso 1 1 calc R U . . .
H17D_20 H 0.3583 0.3777 -0.1028 0.148 Uiso 1 1 calc R U . . .
C18B_20 C 0.4099(7) 0.4199(4) -0.0979(4) 0.123(4) Uani 1 1 d D U . . .
H18C_20 H 0.4442 0.4207 -0.1039 0.148 Uiso 1 1 calc R U . . .
H18D_20 H 0.3882 0.4327 -0.1101 0.148 Uiso 1 1 calc R U . . .
C23B_20 C 0.6846(7) 0.4133(5) 0.0240(6) 0.173(5) Uani 1 1 d D U . . .
H23C_20 H 0.6794 0.4235 0.0060 0.207 Uiso 1 1 calc R U . . .
H23D_20 H 0.7191 0.4044 0.0245 0.207 Uiso 1 1 calc R U . . .
C24B_20 C 0.6778(7) 0.4447(6) 0.0600(6) 0.175(5) Uani 1 1 d D U . . .
H24C_20 H 0.7057 0.4642 0.0675 0.210 Uiso 1 1 calc R U . . .
H24D_20 H 0.6788 0.4336 0.0775 0.210 Uiso 1 1 calc R U . . .
C1_21 C 0.3620(5) 0.6515(4) 0.2697(4) 0.125(3) Uani 1 1 d D U . . .
C2_21 C 0.3780(5) 0.6297(4) 0.2368(4) 0.103(3) Uani 1 1 d D U . . .
H2_21 H 0.3590 0.6068 0.2225 0.123 Uiso 1 1 calc R U . . .
N3_21 N 0.4178(4) 0.6384(3) 0.2239(3) 0.103(3) Uani 1 1 d D U . . .
C4_21 C 0.4466(5) 0.6703(4) 0.2437(4) 0.121(4) Uani 1 1 d D U . . .
H4_21 H 0.4748 0.6763 0.2349 0.146 Uiso 1 1 calc R U . . .
C5_21 C 0.4357(5) 0.6950(4) 0.2771(4) 0.140(5) Uani 1 1 d D U . . .
H5_21 H 0.4558 0.7174 0.2909 0.168 Uiso 1 1 calc R U . . .
C6_21 C 0.3934(5) 0.6847(4) 0.2891(4) 0.140(4) Uani 1 1 d D U . . .
H6_21 H 0.3856 0.7011 0.3115 0.168 Uiso 1 1 calc R U . . .
B7_21 B 0.3139(6) 0.6406(6) 0.2845(5) 0.143(3) Uani 1 1 d D U . . .
O8_21 O 0.2822(5) 0.6733(4) 0.2969(4) 0.161(3) Uani 1 1 d D U . . .
N9_21 N 0.2444(7) 0.6665(5) 0.3119(5) 0.181(4) Uani 1 1 d D U . . .
C10_21 C 0.2172(7) 0.6958(5) 0.3272(5) 0.202(4) Uani 1 1 d D U . . .
C11_21 C 0.1751(7) 0.6851(5) 0.3437(5) 0.208(4) Uani 1 1 d D U . . .
N12_21 N 0.1812(7) 0.6505(5) 0.3427(6) 0.200(4) Uani 1 1 d D U . . .
O13_21 O 0.1454(6) 0.6383(5) 0.3576(5) 0.195(4) Uani 1 1 d D U . . .
B14_21 B 0.1352(6) 0.5963(7) 0.3400(6) 0.171(3) Uani 1 1 d D U . . .
O15_21 O 0.2865(5) 0.6075(4) 0.2554(4) 0.150(3) Uani 1 1 d D U . . .
N16_21 N 0.2429(6) 0.5974(5) 0.2655(5) 0.158(4) Uani 1 1 d D U . . .
C17_21 C 0.2129(6) 0.5709(5) 0.2401(5) 0.166(4) Uani 1 1 d D U . . .
C18_21 C 0.1659(6) 0.5629(5) 0.2532(5) 0.164(4) Uani 1 1 d D U . . .
N19_21 N 0.1643(6) 0.5878(5) 0.2855(5) 0.166(4) Uani 1 1 d D U . . .
O20_21 O 0.1232(5) 0.5847(5) 0.3015(4) 0.174(4) Uani 1 1 d D U . . .
O21_21 O 0.3336(5) 0.6276(4) 0.3120(4) 0.154(3) Uani 1 1 d D U . . .
N22_21 N 0.2949(6) 0.6142(5) 0.3230(5) 0.161(4) Uani 1 1 d D U . . .
C23_21 C 0.3079(6) 0.5949(5) 0.3417(5) 0.175(4) Uani 1 1 d D U . . .
C24_21 C 0.2640(6) 0.5795(5) 0.3519(5) 0.175(4) Uani 1 1 d D U . . .
N25_21 N 0.2217(6) 0.5875(5) 0.3381(5) 0.164(4) Uani 1 1 d D U . . .
O26_21 O 0.1789(5) 0.5751(4) 0.3459(4) 0.168(3) Uani 1 1 d D U . . .
C27_21 C 0.0866(5) 0.5852(4) 0.3544(4) 0.163(4) Uani 1 1 d D U . . .
C28_21 C 0.0830(6) 0.5518(4) 0.3606(5) 0.152(4) Uani 1 1 d D U . . .
H28_21 H 0.1106 0.5359 0.3568 0.183 Uiso 1 1 calc R U . . .
N29_21 N 0.0428(5) 0.5409(4) 0.3718(4) 0.149(4) Uani 1 1 d D U . . .
C30_21 C 0.0031(6) 0.5635(5) 0.3788(5) 0.160(4) Uani 1 1 d D U . . .
H30_21 H -0.0249 0.5557 0.3866 0.192 Uiso 1 1 calc R U . . .
C31_21 C 0.0023(6) 0.5983(5) 0.3746(5) 0.169(5) Uani 1 1 d D U . . .
H31_21 H -0.0251 0.6143 0.3801 0.203 Uiso 1 1 calc R U . . .
C32_21 C 0.0443(6) 0.6082(5) 0.3618(5) 0.169(4) Uani 1 1 d D U . . .
H32_21 H 0.0442 0.6309 0.3581 0.202 Uiso 1 1 calc R U . . .
C10A_21 C 0.2237(9) 0.7361(6) 0.3297(8) 0.211(5) Uani 1 1 d D U . . .
H10A_21 H 0.2180 0.7354 0.3059 0.253 Uiso 1 1 calc R U . . .
H10B_21 H 0.2588 0.7455 0.3393 0.253 Uiso 1 1 calc R U . . .
C11A_21 C 0.1348(8) 0.7135(6) 0.3583(8) 0.222(5) Uani 1 1 d D U . . .
H11A_21 H 0.1388 0.7219 0.3840 0.266 Uiso 1 1 calc R U . . .
H11B_21 H 0.1015 0.6999 0.3491 0.266 Uiso 1 1 calc R U . . .
C17A_21 C 0.2218(7) 0.5499(6) 0.2021(5) 0.179(5) Uani 1 1 d D U . . .
H17A_21 H 0.2244 0.5684 0.1915 0.214 Uiso 1 1 calc R U . . .
H17B_21 H 0.2538 0.5371 0.2012 0.214 Uiso 1 1 calc R U . . .
C18A_21 C 0.1255(7) 0.5317(6) 0.2322(6) 0.186(5) Uani 1 1 d D U . . .
H18A_21 H 0.0948 0.5432 0.2263 0.223 Uiso 1 1 calc R U . . .
H18B_21 H 0.1171 0.5180 0.2464 0.223 Uiso 1 1 calc R U . . .
C23A_21 C 0.3621(6) 0.5872(7) 0.3516(7) 0.188(5) Uani 1 1 d D U . . .
H23A_21 H 0.3838 0.6103 0.3577 0.225 Uiso 1 1 calc R U . . .
H23B_21 H 0.3739 0.5666 0.3314 0.225 Uiso 1 1 calc R U . . .
C24A_21 C 0.2720(7) 0.5572(7) 0.3748(6) 0.187(4) Uani 1 1 d D U . . .
H24A_21 H 0.2473 0.5352 0.3658 0.225 Uiso 1 1 calc R U . . .
H24B_21 H 0.2660 0.5737 0.3989 0.225 Uiso 1 1 calc R U . . .
C10B_21 C 0.1883(9) 0.7650(6) 0.3526(9) 0.224(6) Uani 1 1 d D U . . .
H10C_21 H 0.2036 0.7749 0.3773 0.269 Uiso 1 1 calc R U . . .
H10D_21 H 0.1858 0.7867 0.3457 0.269 Uiso 1 1 calc R U . . .
C11B_21 C 0.1352(9) 0.7488(7) 0.3501(9) 0.228(6) Uani 1 1 d D U . . .
H11C_21 H 0.1179 0.7421 0.3263 0.274 Uiso 1 1 calc R U . . .
H11D_21 H 0.1164 0.7686 0.3666 0.274 Uiso 1 1 calc R U . . .
C17B_21 C 0.1792(9) 0.5204(7) 0.1813(6) 0.194(5) Uani 1 1 d D U . . .
H17C_21 H 0.1946 0.4987 0.1639 0.232 Uiso 1 1 calc R U . . .
H17D_21 H 0.1574 0.5318 0.1679 0.232 Uiso 1 1 calc R U . . .
C18B_21 C 0.1444(9) 0.5033(7) 0.1981(6) 0.200(6) Uani 1 1 d D U . . .
H18C_21 H 0.1148 0.4907 0.1808 0.240 Uiso 1 1 calc R U . . .
H18D_21 H 0.1622 0.4834 0.2033 0.240 Uiso 1 1 calc R U . . .
C23B_21 C 0.3666(8) 0.5755(8) 0.3834(7) 0.197(5) Uani 1 1 d D U . . .
H23C_21 H 0.4007 0.5671 0.3871 0.237 Uiso 1 1 calc R U . . .
H23D_21 H 0.3608 0.5976 0.4048 0.237 Uiso 1 1 calc R U . . .
C24B_21 C 0.3268(7) 0.5423(7) 0.3756(7) 0.195(5) Uani 1 1 d D U . . .
H24C_21 H 0.3304 0.5214 0.3528 0.234 Uiso 1 1 calc R U . . .
H24D_21 H 0.3326 0.5323 0.3938 0.234 Uiso 1 1 calc R U . . .
C1_50 C 0.2821(7) 0.4853(6) 0.2451(6) 0.263(9) Uani 1 1 d D U . . .
C2_50 C 0.2705(9) 0.4484(6) 0.2186(6) 0.255(9) Uani 1 1 d D U . . .
H2_50 H 0.2913 0.4380 0.2006 0.307 Uiso 1 1 calc R U . . .
C3_50 C 0.2281(10) 0.4270(6) 0.2189(7) 0.256(9) Uani 1 1 d D U . . .
H3_50 H 0.2209 0.4020 0.2015 0.307 Uiso 1 1 calc R U . . .
C4_50 C 0.1965(8) 0.4426(8) 0.2450(8) 0.256(9) Uani 1 1 d D U . . .
H4_50 H 0.1677 0.4281 0.2447 0.308 Uiso 1 1 calc R U . . .
C5_50 C 0.2068(8) 0.4792(8) 0.2712(7) 0.258(9) Uani 1 1 d D U . . .
H5_50 H 0.1852 0.4897 0.2886 0.310 Uiso 1 1 calc R U . . .
C6_50 C 0.2500(9) 0.5000(6) 0.2713(5) 0.260(9) Uani 1 1 d D U . . .
H6_50 H 0.2579 0.5245 0.2895 0.312 Uiso 1 1 calc R U . . .
C7_50 C 0.3282(9) 0.5096(8) 0.2456(9) 0.278(11) Uani 1 1 d D U . . .
H7A_50 H 0.3299 0.5341 0.2658 0.417 Uiso 1 1 calc R U . . .
H7B_50 H 0.3587 0.4962 0.2473 0.417 Uiso 1 1 calc R U . . .
H7C_50 H 0.3253 0.5139 0.2242 0.417 Uiso 1 1 calc R U . . .
C1_51 C 0.1377(8) 0.6752(6) 0.2331(6) 0.295(9) Uani 1 1 d D U . . .
C2_51 C 0.1105(10) 0.7044(7) 0.2279(7) 0.293(9) Uani 1 1 d D U . . .
H2_51 H 0.1238 0.7177 0.2158 0.352 Uiso 1 1 calc R U . . .
C3_51 C 0.0637(10) 0.7139(7) 0.2403(7) 0.298(9) Uani 1 1 d D U . . .
H3_51 H 0.0459 0.7336 0.2368 0.357 Uiso 1 1 calc R U . . .
C4_51 C 0.0436(9) 0.6940(9) 0.2580(7) 0.300(10) Uani 1 1 d D U . . .
H4_51 H 0.0124 0.7006 0.2666 0.359 Uiso 1 1 calc R U . . .
C5_51 C 0.0697(10) 0.6644(8) 0.2629(7) 0.300(9) Uani 1 1 d D U . . .
H5_51 H 0.0560 0.6510 0.2747 0.360 Uiso 1 1 calc R U . . .
C6_51 C 0.1163(10) 0.6550(7) 0.2501(7) 0.296(9) Uani 1 1 d D U . . .
H6_51 H 0.1336 0.6348 0.2530 0.356 Uiso 1 1 calc R U . . .
C7_51 C 0.1905(9) 0.6669(10) 0.2221(8) 0.289(11) Uani 1 1 d D U . . .
H7A_51 H 0.1992 0.6834 0.2108 0.433 Uiso 1 1 calc R U . . .
H7B_51 H 0.2148 0.6717 0.2428 0.433 Uiso 1 1 calc R U . . .
H7C_51 H 0.1910 0.6402 0.2058 0.433 Uiso 1 1 calc R U . . .
N1_60 N 0.0581(8) 0.3107(5) 0.0347(6) 0.168(5) Uani 1 1 d D U . . .
O2_60 O 0.0945(6) 0.3164(4) 0.0596(5) 0.178(6) Uani 1 1 d D U . . .
O3_60 O 0.0587(6) 0.3137(5) 0.0079(5) 0.175(5) Uani 1 1 d D U . . .
O4_60 O 0.0203(6) 0.2959(5) 0.0412(5) 0.181(5) Uani 1 1 d D U . . .
N1_61 N 0.3775(7) 0.5088(6) 0.1661(6) 0.180(5) Uani 1 1 d D U . . .
O2_61 O 0.3614(6) 0.4785(4) 0.1686(4) 0.168(5) Uani 1 1 d D U . . .
O3_61 O 0.3863(7) 0.5396(5) 0.1864(5) 0.187(6) Uani 1 1 d D U . . .
O4_61 O 0.3647(7) 0.5044(4) 0.1325(5) 0.178(5) Uani 1 1 d D U . . .
N1_62 N 0.1864(10) 0.1386(7) 0.1700(6) 0.236(7) Uani 1 1 d D U . . .
O2_62 O 0.2114(9) 0.1230(6) 0.1839(7) 0.257(8) Uani 1 1 d D U . . .
O3_62 O 0.1415(9) 0.1332(5) 0.1627(6) 0.247(8) Uani 1 1 d D U . . .
O4_62 O 0.2097(7) 0.1676(5) 0.1695(6) 0.230(7) Uani 1 1 d D U . . .
N1_63 N 0.1021(11) -0.0559(8) 0.1704(9) 0.319(10) Uani 1 1 d D U . . .
O2_63 O 0.0715(11) -0.0316(8) 0.1730(6) 0.293(10) Uani 1 1 d D U . . .
O3_63 O 0.1145(12) -0.0780(8) 0.1408(7) 0.317(11) Uani 1 1 d D U . . .
O4_63 O 0.1290(12) -0.0560(8) 0.1985(7) 0.329(11) Uani 1 1 d D U . . .
N1_64 N -0.1568(8) 0.2993(6) -0.1328(6) 0.180(6) Uani 1 1 d D U . . .
O2_64 O -0.1457(6) 0.2964(4) -0.1053(5) 0.178(5) Uani 1 1 d D U . . .
O3_64 O -0.1913(6) 0.2829(5) -0.1556(5) 0.188(6) Uani 1 1 d D U . . .
O4_64 O -0.1293(6) 0.3251(5) -0.1357(5) 0.198(6) Uani 1 1 d D U . . .
N1_65 N 0.4949(10) 0.3372(6) 0.3105(7) 0.233(8) Uani 1 1 d D U . . .
O2_65 O 0.4753(7) 0.3378(5) 0.3354(5) 0.219(8) Uani 1 1 d D U . . .
O3_65 O 0.4632(7) 0.3325(5) 0.2828(5) 0.229(8) Uani 1 1 d D U . . .
O4_65 O 0.5367(8) 0.3331(7) 0.3065(6) 0.267(9) Uani 1 1 d D U . . .
N1_66 N 0.6071(10) 0.0842(9) -0.1299(7) 0.257(8) Uani 1 1 d D U . . .
O2_66 O 0.5827(9) 0.0527(7) -0.1360(7) 0.269(9) Uani 1 1 d D U . . .
O3_66 O 0.6377(9) 0.0851(7) -0.1504(7) 0.260(8) Uani 1 1 d D U . . .
O4_66 O 0.6022(8) 0.1134(7) -0.1055(6) 0.235(8) Uani 1 1 d D U . . .
N1_67 N 0.4418(13) 0.2109(10) 0.0226(8) 0.320(11) Uani 1 1 d D U . . .
O2_67 O 0.4850(11) 0.2192(8) 0.0296(8) 0.329(12) Uani 1 1 d D U . . .
O3_67 O 0.4187(11) 0.1817(7) 0.0040(7) 0.285(10) Uani 1 1 d D U . . .
O4_67 O 0.4147(11) 0.2353(8) 0.0407(8) 0.333(12) Uani 1 1 d D U . . .
N1_68 N 0.1084(11) 0.4413(10) 0.3158(8) 0.342(12) Uani 1 1 d D U . . .
O2_68 O 0.1033(11) 0.4684(8) 0.3087(8) 0.352(13) Uani 1 1 d D U . . .
O3_68 O 0.0785(9) 0.4124(8) 0.2973(8) 0.338(12) Uani 1 1 d D U . . .
O4_68 O 0.1367(10) 0.4364(8) 0.3375(8) 0.346(12) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N22_10 1.872(15) . ?
Fe1 N9_10 1.882(14) . ?
Fe1 N12_10 1.878(16) . ?
Fe1 N16_10 1.920(17) . ?
Fe1 N25_10 1.897(14) . ?
Fe1 N19_10 1.919(15) . ?
Fe2 N9_11 1.848(15) . ?
Fe2 N19_11 1.886(15) . ?
Fe2 N25_11 1.897(15) . ?
Fe2 N12_11 1.946(15) . ?
Fe2 N22_11 1.892(13) . ?
Fe2 N16_11 1.95(2) . ?
Fe3 N25_12 1.814(18) . ?
Fe3 N19_12 1.856(18) . ?
Fe3 N16_12 1.857(19) . ?
Fe3 N9_12 1.920(19) . ?
Fe3 N12_12 1.94(2) . ?
Fe3 N22_12 1.947(19) . ?
Fe4 N9_13 1.87(2) . ?
Fe4 N19_13 1.882(15) . ?
Fe4 N22_13 1.914(15) . ?
Fe4 N12_13 1.840(18) . ?
Fe4 N25_13 1.941(16) . ?
Fe4 N16_13 1.938(16) . ?
Fe5 N9_14 1.860(14) . ?
Fe5 N19_14 1.884(12) . ?
Fe5 N22_14 1.909(12) . ?
Fe5 N25_14 1.900(12) . ?
Fe5 N16_14 1.895(12) . ?
Fe5 N12_14 1.912(13) . ?
Fe6 N22_16 1.888(13) . ?
Fe6 N16_16 1.887(15) . ?
Fe6 N19_16 1.908(15) . ?
Fe6 N25_16 1.911(12) . ?
Fe6 N12_16 1.900(17) . ?
Fe6 N9_16 1.948(15) . ?
Fe7 N9_19 1.879(15) . ?
Fe7 N16_19 1.873(14) . ?
Fe7 N22_19 1.908(15) . ?
Fe7 N19_19 1.885(15) . ?
Fe7 N25_19 1.925(13) . ?
Fe7 N12_19 1.948(13) . ?
Fe8 N16_20 1.870(15) . ?
Fe8 N12_20 1.865(14) . ?
Fe8 N9_20 1.861(14) . ?
Fe8 N25_20 1.899(14) . ?
Fe8 N22_20 1.894(15) . ?
Fe8 N19_20 1.928(12) . ?
Fe9 N12_18 1.892(15) . ?
Fe9 N16_18 1.885(18) . ?
Fe9 N19_18 1.918(17) . ?
Fe9 N9_18 1.924(14) . ?
Fe9 N22_18 1.943(16) . ?
Fe9 N25_18 1.962(16) . ?
Fe10 N9_17 1.878(13) . ?
Fe10 N22_17 1.901(10) . ?
Fe10 N25_17 1.905(11) . ?
Fe10 N12_17 1.917(13) . ?
Fe10 N19_17 1.915(12) . ?
Fe10 N16_17 1.953(14) . ?
Fe11 N22_21 1.875(16) . ?
Fe11 N12_21 1.868(19) . ?
Fe11 N16_21 1.880(19) . ?
Fe11 N19_21 1.914(16) . ?
Fe11 N25_21 1.898(16) . ?
Fe11 N9_21 1.879(18) . ?
Fe12 N16_15 1.811(18) . ?
Fe12 N19_15 1.847(19) . ?
Fe12 N22_15 1.848(15) . ?
Fe12 N9_15 1.873(16) . ?
Fe12 N12_15 1.891(16) . ?
Fe12 N25_15 1.924(15) . ?
Pd1_1 N29_13 1.974(14) . ?
Pd1_1 N29_17 2.013(9) . ?
Pd1_1 N3_14 2.011(10) . ?
Pd1_1 N29_10 2.049(11) . ?
Pd2_1 N3_18 1.972(12) . ?
Pd2_1 N29_21 2.007(12) . ?
Pd2_1 N3_11 1.995(11) . ?
Pd2_1 N3_10 1.994(11) . ?
Pd3_1 N29_11 1.982(12) . ?
Pd3_1 N3_12 1.987(12) . ?
Pd3_1 N29_15 2.042(12) . ?
Pd3_1 N3_16 2.034(12) . ?
Pd4_1 N3_13 1.999(13) . ?
Pd4_1 N29_19 2.014(9) . ?
Pd4_1 N3_20 2.010(11) . ?
Pd4_1 N29_12 2.072(13) . ?
Pd5_1 N29_18 1.986(11) . ?
Pd5_1 N3_19 2.015(10) . ?
Pd5_1 N29_14 2.019(10) . ?
Pd5_1 N3_15 2.019(12) . ?
Pd6_1 N29_20 1.983(11) . ?
Pd6_1 N29_16 2.012(9) . ?
Pd6_1 N3_21 2.017(12) . ?
Pd6_1 N3_17 2.028(9) . ?
C1_10 C2_10 1.391(4) . ?
C1_10 C6_10 1.396(9) . ?
C1_10 B7_10 1.596(9) . ?
C2_10 N3_10 1.336(9) . ?
C2_10 H2_10 0.9300 . ?
N3_10 C4_10 1.345(10) . ?
C4_10 C5_10 1.357(12) . ?
C4_10 H4_10 0.9300 . ?
C5_10 C6_10 1.385(9) . ?
C5_10 H5_10 0.9300 . ?
C6_10 H6_10 0.9300 . ?
B7_10 O21_10 1.446(19) . ?
B7_10 O8_10 1.429(18) . ?
B7_10 O15_10 1.471(19) . ?
O8_10 N9_10 1.326(16) . ?
N9_10 C10_10 1.288(11) . ?
C10_10 C11_10 1.484(17) . ?
C10_10 C10A_10 1.503(10) . ?
C11_10 N12_10 1.291(10) . ?
C11_10 C11A_10 1.485(10) . ?
N12_10 O13_10 1.373(16) . ?
O13_10 B14_10 1.478(17) . ?
B14_10 O26_10 1.452(19) . ?
B14_10 O20_10 1.409(18) . ?
B14_10 C27_10 1.603(9) . ?
O15_10 N16_10 1.344(17) . ?
N16_10 C17_10 1.279(11) . ?
C17_10 C17A_10 1.493(10) . ?
C17_10 C18_10 1.457(18) . ?
C18_10 N19_10 1.283(11) . ?
C18_10 C18A_10 1.511(10) . ?
N19_10 O20_10 1.347(16) . ?
O21_10 N22_10 1.343(15) . ?
N22_10 C23_10 1.291(10) . ?
C23_10 C24_10 1.444(17) . ?
C23_10 C23A_10 1.491(10) . ?
C24_10 N25_10 1.278(11) . ?
C24_10 C24A_10 1.507(10) . ?
N25_10 O26_10 1.375(15) . ?
C27_10 C28_10 1.391(4) . ?
C27_10 C32_10 1.404(8) . ?
C28_10 N29_10 1.331(9) . ?
C28_10 H28_10 0.9300 . ?
N29_10 C30_10 1.337(9) . ?
C30_10 C31_10 1.385(12) . ?
C30_10 H30_10 0.9300 . ?
C31_10 C32_10 1.385(9) . ?
C31_10 H31_10 0.9300 . ?
C32_10 H32_10 0.9300 . ?
C10A_10 C10B_10 1.477(16) . ?
C10A_10 H10A_10 0.9700 . ?
C10A_10 H10B_10 0.9700 . ?
C11A_10 C11B_10 1.503(15) . ?
C11A_10 H11A_10 0.9700 . ?
C11A_10 H11B_10 0.9700 . ?
C17A_10 C17B_10 1.517(16) . ?
C17A_10 H17A_10 0.9700 . ?
C17A_10 H17B_10 0.9700 . ?
C18A_10 C18B_10 1.516(16) . ?
C18A_10 H18A_10 0.9700 . ?
C18A_10 H18B_10 0.9700 . ?
C23A_10 C23B_10 1.493(15) . ?
C23A_10 H23A_10 0.9700 . ?
C23A_10 H23B_10 0.9700 . ?
C24A_10 C24B_10 1.469(16) . ?
C24A_10 H24A_10 0.9700 . ?
C24A_10 H24B_10 0.9700 . ?
C10B_10 C11B_10 1.476(16) . ?
C10B_10 H10C_10 0.9700 . ?
C10B_10 H10D_10 0.9700 . ?
C11B_10 H11C_10 0.9700 . ?
C11B_10 H11D_10 0.9700 . ?
C17B_10 C18B_10 1.499(16) . ?
C17B_10 H17C_10 0.9700 . ?
C17B_10 H17D_10 0.9700 . ?
C18B_10 H18C_10 0.9700 . ?
C18B_10 H18D_10 0.9700 . ?
C23B_10 C24B_10 1.496(15) . ?
C23B_10 H23C_10 0.9700 . ?
C23B_10 H23D_10 0.9700 . ?
C24B_10 H24C_10 0.9700 . ?
C24B_10 H24D_10 0.9700 . ?
C1_11 C2_11 1.392(4) . ?
C1_11 C6_11 1.403(9) . ?
C1_11 B7_11 1.599(9) . ?
C2_11 N3_11 1.338(9) . ?
C2_11 H2_11 0.9300 . ?
N3_11 C4_11 1.334(10) . ?
C4_11 C5_11 1.380(12) . ?
C4_11 H4_11 0.9300 . ?
C5_11 C6_11 1.387(9) . ?
C5_11 H5_11 0.9300 . ?
C6_11 H6_11 0.9300 . ?
B7_11 O21_11 1.432(19) . ?
B7_11 O8_11 1.41(2) . ?
B7_11 O15_11 1.48(2) . ?
O8_11 N9_11 1.378(15) . ?
N9_11 C10_11 1.295(11) . ?
C10_11 C11_11 1.454(17) . ?
C10_11 C10A_11 1.495(10) . ?
C11_11 N12_11 1.284(11) . ?
C11_11 C11A_11 1.504(10) . ?
N12_11 O13_11 1.295(15) . ?
O13_11 B14_11 1.443(19) . ?
B14_11 O26_11 1.438(19) . ?
B14_11 O20_11 1.45(2) . ?
B14_11 C27_11 1.594(9) . ?
O15_11 N16_11 1.344(16) . ?
N16_11 C17_11 1.295(11) . ?
C17_11 C18_11 1.488(19) . ?
C17_11 C17A_11 1.498(10) . ?
C18_11 N19_11 1.285(11) . ?
C18_11 C18A_11 1.496(10) . ?
N19_11 O20_11 1.380(16) . ?
O21_11 N22_11 1.352(15) . ?
N22_11 C23_11 1.288(11) . ?
C23_11 C24_11 1.456(17) . ?
C23_11 C23A_11 1.505(10) . ?
C24_11 N25_11 1.292(10) . ?
C24_11 C24A_11 1.494(10) . ?
N25_11 O26_11 1.351(15) . ?
C27_11 C28_11 1.391(4) . ?
C27_11 C32_11 1.404(9) . ?
C28_11 N29_11 1.333(9) . ?
C28_11 H28_11 0.9300 . ?
N29_11 C30_11 1.330(10) . ?
C30_11 C31_11 1.396(12) . ?
C30_11 H30_11 0.9300 . ?
C31_11 C32_11 1.377(9) . ?
C31_11 H31_11 0.9300 . ?
C32_11 H32_11 0.9300 . ?
C10A_11 C10B_11 1.551(17) . ?
C10A_11 H10A_11 0.9700 . ?
C10A_11 H10B_11 0.9700 . ?
C11A_11 C11B_11 1.544(17) . ?
C11A_11 H11A_11 0.9700 . ?
C11A_11 H11B_11 0.9700 . ?
C17A_11 C17B_11 1.545(16) . ?
C17A_11 H17A_11 0.9700 . ?
C17A_11 H17B_11 0.9700 . ?
C18A_11 C18B_11 1.507(18) . ?
C18A_11 H18A_11 0.9700 . ?
C18A_11 H18B_11 0.9700 . ?
C23A_11 C23B_11 1.514(17) . ?
C23A_11 H23A_11 0.9700 . ?
C23A_11 H23B_11 0.9700 . ?
C24A_11 C24B_11 1.492(15) . ?
C24A_11 H24A_11 0.9700 . ?
C24A_11 H24B_11 0.9700 . ?
C10B_11 C11B_11 1.503(14) . ?
C10B_11 H10C_11 0.9700 . ?
C10B_11 H10D_11 0.9700 . ?
C11B_11 H11C_11 0.9700 . ?
C11B_11 H11D_11 0.9700 . ?
C17B_11 C18B_11 1.537(16) . ?
C17B_11 H17C_11 0.9700 . ?
C17B_11 H17D_11 0.9700 . ?
C18B_11 H18C_11 0.9700 . ?
C18B_11 H18D_11 0.9700 . ?
C23B_11 C24B_11 1.500(15) . ?
C23B_11 H23C_11 0.9700 . ?
C23B_11 H23D_11 0.9700 . ?
C24B_11 H24C_11 0.9700 . ?
C24B_11 H24D_11 0.9700 . ?
C1_12 C2_12 1.390(4) . ?
C1_12 C6_12 1.405(9) . ?
C1_12 B7_12 1.589(9) . ?
C2_12 N3_12 1.335(9) . ?
C2_12 H2_12 0.9300 . ?
N3_12 C4_12 1.337(10) . ?
C4_12 C5_12 1.385(13) . ?
C4_12 H4_12 0.9300 . ?
C5_12 C6_12 1.381(9) . ?
C5_12 H5_12 0.9300 . ?
C6_12 H6_12 0.9300 . ?
B7_12 O15_12 1.436(19) . ?
B7_12 O8_12 1.46(2) . ?
B7_12 O21_12 1.43(2) . ?
O8_12 N9_12 1.315(18) . ?
N9_12 C10_12 1.295(11) . ?
C10_12 C11_12 1.453(19) . ?
C10_12 C10A_12 1.499(10) . ?
C11_12 N12_12 1.290(11) . ?
C11_12 C11A_12 1.494(10) . ?
N12_12 O13_12 1.308(18) . ?
O13_12 B14_12 1.43(2) . ?
B14_12 O26_12 1.47(2) . ?
B14_12 O20_12 1.45(2) . ?
B14_12 C27_12 1.597(9) . ?
O15_12 N16_12 1.386(18) . ?
N16_12 C17_12 1.281(11) . ?
C17_12 C18_12 1.463(19) . ?
C17_12 C17A_12 1.494(10) . ?
C18_12 N19_12 1.287(11) . ?
C18_12 C18A_12 1.491(10) . ?
N19_12 O20_12 1.354(18) . ?
O21_12 N22_12 1.339(18) . ?
N22_12 C23_12 1.292(11) . ?
C23_12 C23A_12 1.505(10) . ?
C23_12 C24_12 1.502(19) . ?
C24_12 N25_12 1.288(11) . ?
C24_12 C24A_12 1.502(10) . ?
N25_12 O26_12 1.365(18) . ?
C27_12 C28_12 1.391(4) . ?
C27_12 C32_12 1.402(9) . ?
C28_12 N29_12 1.334(9) . ?
C28_12 H28_12 0.9300 . ?
N29_12 C30_12 1.335(10) . ?
C30_12 C31_12 1.389(13) . ?
C30_12 H30_12 0.9300 . ?
C31_12 C32_12 1.391(9) . ?
C31_12 H31_12 0.9300 . ?
C32_12 H32_12 0.9300 . ?
C10A_12 C10B_12 1.520(17) . ?
C10A_12 H10A_12 0.9700 . ?
C10A_12 H10B_12 0.9700 . ?
C11A_12 C11B_12 1.494(17) . ?
C11A_12 H11A_12 0.9700 . ?
C11A_12 H11B_12 0.9700 . ?
C17A_12 C17B_12 1.499(17) . ?
C17A_12 H17A_12 0.9700 . ?
C17A_12 H17B_12 0.9700 . ?
C18A_12 C18B_12 1.529(17) . ?
C18A_12 H18A_12 0.9700 . ?
C18A_12 H18B_12 0.9700 . ?
C23A_12 C23B_12 1.547(18) . ?
C23A_12 H23A_12 0.9700 . ?
C23A_12 H23B_12 0.9700 . ?
C24A_12 C24B_12 1.551(19) . ?
C24A_12 H24A_12 0.9700 . ?
C24A_12 H24B_12 0.9700 . ?
C10B_12 C11B_12 1.504(17) . ?
C10B_12 H10C_12 0.9700 . ?
C10B_12 H10D_12 0.9700 . ?
C11B_12 H11C_12 0.9700 . ?
C11B_12 H11D_12 0.9700 . ?
C17B_12 C18B_12 1.517(16) . ?
C17B_12 H17C_12 0.9700 . ?
C17B_12 H17D_12 0.9700 . ?
C18B_12 H18C_12 0.9700 . ?
C18B_12 H18D_12 0.9700 . ?
C23B_12 C24B_12 1.528(17) . ?
C23B_12 H23C_12 0.9700 . ?
C23B_12 H23D_12 0.9700 . ?
C24B_12 H24C_12 0.9700 . ?
C24B_12 H24D_12 0.9700 . ?
C1_13 C2_13 1.388(4) . ?
C1_13 C6_13 1.398(9) . ?
C1_13 B7_13 1.594(9) . ?
C2_13 N3_13 1.336(9) . ?
C2_13 H2_13 0.9300 . ?
N3_13 C4_13 1.330(10) . ?
C4_13 C5_13 1.385(13) . ?
C4_13 H4_13 0.9300 . ?
C5_13 C6_13 1.380(9) . ?
C5_13 H5_13 0.9300 . ?
C6_13 H6_13 0.9300 . ?
B7_13 O21_13 1.45(2) . ?
B7_13 O8_13 1.43(2) . ?
B7_13 O15_13 1.45(2) . ?
O8_13 N9_13 1.373(17) . ?
N9_13 C10_13 1.302(11) . ?
C10_13 C10A_13 1.499(10) . ?
C10_13 C11_13 1.51(2) . ?
C11_13 N12_13 1.293(12) . ?
C11_13 C11A_13 1.514(10) . ?
N12_13 O13_13 1.357(17) . ?
O13_13 B14_13 1.48(2) . ?
B14_13 O20_13 1.45(2) . ?
B14_13 O26_13 1.48(2) . ?
B14_13 C27_13 1.595(9) . ?
O15_13 N16_13 1.325(14) . ?
N16_13 C17_13 1.299(11) . ?
C17_13 C17A_13 1.504(10) . ?
C17_13 C18_13 1.486(18) . ?
C18_13 N19_13 1.286(11) . ?
C18_13 C18A_13 1.500(10) . ?
N19_13 O20_13 1.361(15) . ?
O21_13 N22_13 1.376(15) . ?
N22_13 C23_13 1.287(11) . ?
C23_13 C24_13 1.488(18) . ?
C23_13 C23A_13 1.505(10) . ?
C24_13 N25_13 1.291(11) . ?
C24_13 C24A_13 1.495(10) . ?
N25_13 O26_13 1.310(14) . ?
C27_13 C28_13 1.388(4) . ?
C27_13 C32_13 1.412(9) . ?
C28_13 N29_13 1.347(9) . ?
C28_13 H28_13 0.9300 . ?
N29_13 C30_13 1.331(10) . ?
C30_13 C31_13 1.387(13) . ?
C30_13 H30_13 0.9300 . ?
C31_13 C32_13 1.390(9) . ?
C31_13 H31_13 0.9300 . ?
C32_13 H32_13 0.9300 . ?
C10A_13 C10B_13 1.532(18) . ?
C10A_13 H10A_13 0.9700 . ?
C10A_13 H10B_13 0.9700 . ?
C11A_13 C11B_13 1.531(18) . ?
C11A_13 H11A_13 0.9700 . ?
C11A_13 H11B_13 0.9700 . ?
C17A_13 C17B_13 1.537(17) . ?
C17A_13 H17A_13 0.9700 . ?
C17A_13 H17B_13 0.9700 . ?
C18A_13 C18B_13 1.527(17) . ?
C18A_13 H18A_13 0.9700 . ?
C18A_13 H18B_13 0.9700 . ?
C23A_13 C23B_13 1.548(17) . ?
C23A_13 H23A_13 0.9700 . ?
C23A_13 H23B_13 0.9700 . ?
C24A_13 C24B_13 1.514(16) . ?
C24A_13 H24A_13 0.9700 . ?
C24A_13 H24B_13 0.9700 . ?
C10B_13 C11B_13 1.491(16) . ?
C10B_13 H10C_13 0.9700 . ?
C10B_13 H10D_13 0.9700 . ?
C11B_13 H11C_13 0.9700 . ?
C11B_13 H11D_13 0.9700 . ?
C17B_13 C18B_13 1.531(16) . ?
C17B_13 H17C_13 0.9700 . ?
C17B_13 H17D_13 0.9700 . ?
C18B_13 H18C_13 0.9700 . ?
C18B_13 H18D_13 0.9700 . ?
C23B_13 C24B_13 1.506(16) . ?
C23B_13 H23C_13 0.9700 . ?
C23B_13 H23D_13 0.9700 . ?
C24B_13 H24C_13 0.9700 . ?
C24B_13 H24D_13 0.9700 . ?
C1_14 C2_14 1.392(4) . ?
C1_14 C6_14 1.408(8) . ?
C1_14 B7_14 1.589(8) . ?
C2_14 N3_14 1.324(9) . ?
C2_14 H2_14 0.9300 . ?
N3_14 C4_14 1.341(10) . ?
C4_14 C5_14 1.378(12) . ?
C4_14 H4_14 0.9300 . ?
C5_14 C6_14 1.393(9) . ?
C5_14 H5_14 0.9300 . ?
C6_14 H6_14 0.9300 . ?
B7_14 O21_14 1.432(17) . ?
B7_14 O8_14 1.469(19) . ?
B7_14 O15_14 1.465(19) . ?
O8_14 N9_14 1.367(14) . ?
N9_14 C10_14 1.280(11) . ?
C10_14 C11_14 1.456(16) . ?
C10_14 C10A_14 1.491(10) . ?
C11_14 N12_14 1.283(11) . ?
C11_14 C11A_14 1.504(9) . ?
N12_14 O13_14 1.358(13) . ?
O13_14 B14_14 1.482(18) . ?
B14_14 O26_14 1.458(16) . ?
B14_14 O20_14 1.472(17) . ?
B14_14 C27_14 1.601(8) . ?
O15_14 N16_14 1.383(13) . ?
N16_14 C17_14 1.285(11) . ?
C17_14 C18_14 1.445(16) . ?
C17_14 C17A_14 1.504(9) . ?
C18_14 N19_14 1.293(10) . ?
C18_14 C18A_14 1.494(10) . ?
N19_14 O20_14 1.353(12) . ?
O21_14 N22_14 1.337(13) . ?
N22_14 C23_14 1.294(10) . ?
C23_14 C24_14 1.481(16) . ?
C23_14 C23A_14 1.492(9) . ?
C24_14 N25_14 1.279(10) . ?
C24_14 C24A_14 1.488(9) . ?
N25_14 O26_14 1.355(13) . ?
C27_14 C28_14 1.389(4) . ?
C27_14 C32_14 1.403(8) . ?
C28_14 N29_14 1.334(8) . ?
C28_14 H28_14 0.9300 . ?
N29_14 C30_14 1.336(9) . ?
C30_14 C31_14 1.373(12) . ?
C30_14 H30_14 0.9300 . ?
C31_14 C32_14 1.386(9) . ?
C31_14 H31_14 0.9300 . ?
C32_14 H32_14 0.9300 . ?
C10A_14 C10B_14 1.536(15) . ?
C10A_14 H10A_14 0.9700 . ?
C10A_14 H10B_14 0.9700 . ?
C11A_14 C11B_14 1.528(15) . ?
C11A_14 H11A_14 0.9700 . ?
C11A_14 H11B_14 0.9700 . ?
C17A_14 C17B_14 1.471(16) . ?
C17A_14 H17A_14 0.9700 . ?
C17A_14 H17B_14 0.9700 . ?
C18A_14 C18B_14 1.492(15) . ?
C18A_14 H18A_14 0.9700 . ?
C18A_14 H18B_14 0.9700 . ?
C23A_14 C23B_14 1.528(16) . ?
C23A_14 H23A_14 0.9700 . ?
C23A_14 H23B_14 0.9700 . ?
C24A_14 C24B_14 1.533(15) . ?
C24A_14 H24A_14 0.9700 . ?
C24A_14 H24B_14 0.9700 . ?
C10B_14 C11B_14 1.502(14) . ?
C10B_14 H10C_14 0.9700 . ?
C10B_14 H10D_14 0.9700 . ?
C11B_14 H11C_14 0.9700 . ?
C11B_14 H11D_14 0.9700 . ?
C17B_14 C18B_14 1.502(15) . ?
C17B_14 H17C_14 0.9700 . ?
C17B_14 H17D_14 0.9700 . ?
C18B_14 H18C_14 0.9700 . ?
C18B_14 H18D_14 0.9700 . ?
C23B_14 C24B_14 1.490(14) . ?
C23B_14 H23C_14 0.9700 . ?
C23B_14 H23D_14 0.9700 . ?
C24B_14 H24C_14 0.9700 . ?
C24B_14 H24D_14 0.9700 . ?
C1_15 C2_15 1.388(4) . ?
C1_15 C6_15 1.397(9) . ?
C1_15 B7_15 1.598(9) . ?
C2_15 N3_15 1.319(9) . ?
C2_15 H2_15 0.9300 . ?
N3_15 C4_15 1.334(10) . ?
C4_15 C5_15 1.392(13) . ?
C4_15 H4_15 0.9300 . ?
C5_15 C6_15 1.381(9) . ?
C5_15 H5_15 0.9300 . ?
C6_15 H6_15 0.9300 . ?
B7_15 O21_15 1.394(19) . ?
B7_15 O15_15 1.46(2) . ?
B7_15 O8_15 1.48(2) . ?
O8_15 N9_15 1.359(16) . ?
N9_15 C10_15 1.312(11) . ?
C10_15 C11_15 1.471(18) . ?
C10_15 C10A_15 1.504(10) . ?
C11_15 N12_15 1.285(11) . ?
C11_15 C11A_15 1.497(10) . ?
N12_15 O13_15 1.376(15) . ?
O13_15 B14_15 1.46(2) . ?
B14_15 O20_15 1.43(2) . ?
B14_15 O26_15 1.438(19) . ?
B14_15 C27_15 1.594(9) . ?
O15_15 N16_15 1.373(16) . ?
N16_15 C17_15 1.277(11) . ?
C17_15 C17A_15 1.503(10) . ?
C17_15 C18_15 1.50(2) . ?
C18_15 N19_15 1.286(12) . ?
C18_15 C18A_15 1.499(10) . ?
N19_15 O20_15 1.344(16) . ?
O21_15 N22_15 1.336(15) . ?
N22_15 C23_15 1.291(11) . ?
C23_15 C23A_15 1.489(10) . ?
C23_15 C24_15 1.470(18) . ?
C24_15 N25_15 1.282(11) . ?
C24_15 C24A_15 1.501(10) . ?
N25_15 O26_15 1.301(15) . ?
C27_15 C28_15 1.390(4) . ?
C27_15 C32_15 1.408(9) . ?
C28_15 N29_15 1.332(9) . ?
C28_15 H28_15 0.9300 . ?
N29_15 C30_15 1.331(10) . ?
C30_15 C31_15 1.384(13) . ?
C30_15 H30_15 0.9300 . ?
C31_15 C32_15 1.379(9) . ?
C31_15 H31_15 0.9300 . ?
C32_15 H32_15 0.9300 . ?
C10A_15 C10B_15 1.530(17) . ?
C10A_15 H10A_15 0.9700 . ?
C10A_15 H10B_15 0.9700 . ?
C11A_15 C11B_15 1.568(18) . ?
C11A_15 H11A_15 0.9700 . ?
C11A_15 H11B_15 0.9700 . ?
C17A_15 C17B_15 1.553(18) . ?
C17A_15 H17A_15 0.9700 . ?
C17A_15 H17B_15 0.9700 . ?
C18A_15 C18B_15 1.533(18) . ?
C18A_15 H18A_15 0.9700 . ?
C18A_15 H18B_15 0.9700 . ?
C23A_15 C23B_15 1.496(16) . ?
C23A_15 H23A_15 0.9700 . ?
C23A_15 H23B_15 0.9700 . ?
C24A_15 C24B_15 1.507(16) . ?
C24A_15 H24A_15 0.9700 . ?
C24A_15 H24B_15 0.9700 . ?
C10B_15 C11B_15 1.493(16) . ?
C10B_15 H10C_15 0.9700 . ?
C10B_15 H10D_15 0.9700 . ?
C11B_15 H11C_15 0.9700 . ?
C11B_15 H11D_15 0.9700 . ?
C17B_15 C18B_15 1.554(17) . ?
C17B_15 H17C_15 0.9700 . ?
C17B_15 H17D_15 0.9700 . ?
C18B_15 H18C_15 0.9700 . ?
C18B_15 H18D_15 0.9700 . ?
C23B_15 C24B_15 1.496(16) . ?
C23B_15 H23C_15 0.9700 . ?
C23B_15 H23D_15 0.9700 . ?
C24B_15 H24C_15 0.9700 . ?
C24B_15 H24D_15 0.9700 . ?
C1_16 C2_16 1.389(4) . ?
C1_16 C6_16 1.405(9) . ?
C1_16 B7_16 1.591(9) . ?
C2_16 N3_16 1.334(9) . ?
C2_16 H2_16 0.9300 . ?
N3_16 C4_16 1.341(10) . ?
C4_16 C5_16 1.392(13) . ?
C4_16 H4_16 0.9300 . ?
C5_16 C6_16 1.383(9) . ?
C5_16 H5_16 0.9300 . ?
C6_16 H6_16 0.9300 . ?
B7_16 O15_16 1.45(2) . ?
B7_16 O8_16 1.43(2) . ?
B7_16 O21_16 1.436(18) . ?
O8_16 N9_16 1.326(15) . ?
N9_16 C10_16 1.285(11) . ?
C10_16 C11_16 1.445(18) . ?
C10_16 C10A_16 1.501(10) . ?
C11_16 N12_16 1.303(11) . ?
C11_16 C11A_16 1.497(10) . ?
N12_16 O13_16 1.320(14) . ?
O13_16 B14_16 1.45(2) . ?
B14_16 O26_16 1.423(17) . ?
B14_16 O20_16 1.444(19) . ?
B14_16 C27_16 1.597(8) . ?
O15_16 N16_16 1.335(14) . ?
N16_16 C17_16 1.290(11) . ?
C17_16 C18_16 1.466(17) . ?
C17_16 C17A_16 1.501(10) . ?
C18_16 N19_16 1.280(11) . ?
C18_16 C18A_16 1.489(10) . ?
N19_16 O20_16 1.368(14) . ?
O21_16 N22_16 1.358(13) . ?
N22_16 C23_16 1.293(10) . ?
C23_16 C24_16 1.480(16) . ?
C23_16 C23A_16 1.496(10) . ?
C24_16 N25_16 1.289(10) . ?
C24_16 C24A_16 1.498(9) . ?
N25_16 O26_16 1.328(13) . ?
C27_16 C28_16 1.390(4) . ?
C27_16 C32_16 1.399(8) . ?
C28_16 N29_16 1.333(8) . ?
C28_16 H28_16 0.9300 . ?
N29_16 C30_16 1.328(9) . ?
C30_16 C31_16 1.394(11) . ?
C30_16 H30_16 0.9300 . ?
C31_16 C32_16 1.375(9) . ?
C31_16 H31_16 0.9300 . ?
C32_16 H32_16 0.9300 . ?
C10A_16 C10B_16 1.502(18) . ?
C10A_16 H10A_16 0.9700 . ?
C10A_16 H10B_16 0.9700 . ?
C11A_16 C11B_16 1.499(16) . ?
C11A_16 H11A_16 0.9700 . ?
C11A_16 H11B_16 0.9700 . ?
C17A_16 C17B_16 1.488(16) . ?
C17A_16 H17A_16 0.9700 . ?
C17A_16 H17B_16 0.9700 . ?
C18A_16 C18B_16 1.502(16) . ?
C18A_16 H18A_16 0.9700 . ?
C18A_16 H18B_16 0.9700 . ?
C23A_16 C23B_16 1.506(14) . ?
C23A_16 H23A_16 0.9700 . ?
C23A_16 H23B_16 0.9700 . ?
C24A_16 C24B_16 1.467(15) . ?
C24A_16 H24A_16 0.9700 . ?
C24A_16 H24B_16 0.9700 . ?
C10B_16 C11B_16 1.486(16) . ?
C10B_16 H10C_16 0.9700 . ?
C10B_16 H10D_16 0.9700 . ?
C11B_16 H11C_16 0.9700 . ?
C11B_16 H11D_16 0.9700 . ?
C17B_16 C18B_16 1.488(15) . ?
C17B_16 H17C_16 0.9700 . ?
C17B_16 H17D_16 0.9700 . ?
C18B_16 H18C_16 0.9700 . ?
C18B_16 H18D_16 0.9700 . ?
C23B_16 C24B_16 1.483(15) . ?
C23B_16 H23C_16 0.9700 . ?
C23B_16 H23D_16 0.9700 . ?
C24B_16 H24C_16 0.9700 . ?
C24B_16 H24D_16 0.9700 . ?
C1_17 C2_17 1.391(4) . ?
C1_17 C6_17 1.396(8) . ?
C1_17 B7_17 1.592(8) . ?
C2_17 N3_17 1.331(8) . ?
C2_17 H2_17 0.9300 . ?
N3_17 C4_17 1.325(9) . ?
C4_17 C5_17 1.396(11) . ?
C4_17 H4_17 0.9300 . ?
C5_17 C6_17 1.389(9) . ?
C5_17 H5_17 0.9300 . ?
C6_17 H6_17 0.9300 . ?
B7_17 O21_17 1.394(15) . ?
B7_17 O8_17 1.432(18) . ?
B7_17 O15_17 1.534(19) . ?
O8_17 N9_17 1.368(13) . ?
N9_17 C10_17 1.289(11) . ?
C10_17 C11_17 1.463(16) . ?
C10_17 C10A_17 1.493(10) . ?
C11_17 N12_17 1.279(10) . ?
C11_17 C11A_17 1.503(10) . ?
N12_17 O13_17 1.324(12) . ?
O13_17 B14_17 1.481(18) . ?
B14_17 O26_17 1.455(15) . ?
B14_17 O20_17 1.458(17) . ?
B14_17 C27_17 1.601(8) . ?
O15_17 N16_17 1.334(13) . ?
N16_17 C17_17 1.297(11) . ?
C17_17 C18_17 1.469(16) . ?
C17_17 C17A_17 1.495(10) . ?
C18_17 N19_17 1.285(10) . ?
C18_17 C18A_17 1.505(10) . ?
N19_17 O20_17 1.365(12) . ?
O21_17 N22_17 1.339(12) . ?
N22_17 C23_17 1.295(10) . ?
C23_17 C24_17 1.471(15) . ?
C23_17 C23A_17 1.505(9) . ?
C24_17 N25_17 1.303(10) . ?
C24_17 C24A_17 1.494(9) . ?
N25_17 O26_17 1.352(12) . ?
C27_17 C28_17 1.390(4) . ?
C27_17 C32_17 1.399(8) . ?
C28_17 N29_17 1.330(8) . ?
C28_17 H28_17 0.9300 . ?
N29_17 C30_17 1.336(9) . ?
C30_17 C31_17 1.380(11) . ?
C30_17 H30_17 0.9300 . ?
C31_17 C32_17 1.383(9) . ?
C31_17 H31_17 0.9300 . ?
C32_17 H32_17 0.9300 . ?
C10A_17 C10B_17 1.516(16) . ?
C10A_17 H10A_17 0.9700 . ?
C10A_17 H10B_17 0.9700 . ?
C11A_17 C11B_17 1.550(17) . ?
C11A_17 H11A_17 0.9700 . ?
C11A_17 H11B_17 0.9700 . ?
C17A_17 C17B_17 1.534(15) . ?
C17A_17 H17A_17 0.9700 . ?
C17A_17 H17B_17 0.9700 . ?
C18A_17 C18B_17 1.541(16) . ?
C18A_17 H18A_17 0.9700 . ?
C18A_17 H18B_17 0.9700 . ?
C23A_17 C23B_17 1.475(15) . ?
C23A_17 H23A_17 0.9700 . ?
C23A_17 H23B_17 0.9700 . ?
C24A_17 C24B_17 1.529(14) . ?
C24A_17 H24A_17 0.9700 . ?
C24A_17 H24B_17 0.9700 . ?
C10B_17 C11B_17 1.541(15) . ?
C10B_17 H10C_17 0.9700 . ?
C10B_17 H10D_17 0.9700 . ?
C11B_17 H11C_17 0.9700 . ?
C11B_17 H11D_17 0.9700 . ?
C17B_17 C18B_17 1.530(16) . ?
C17B_17 H17C_17 0.9700 . ?
C17B_17 H17D_17 0.9700 . ?
C18B_17 H18C_17 0.9700 . ?
C18B_17 H18D_17 0.9700 . ?
C23B_17 C24B_17 1.485(15) . ?
C23B_17 H23C_17 0.9700 . ?
C23B_17 H23D_17 0.9700 . ?
C24B_17 H24C_17 0.9700 . ?
C24B_17 H24D_17 0.9700 . ?
C1_18 C2_18 1.389(4) . ?
C1_18 C6_18 1.399(9) . ?
C1_18 B7_18 1.601(9) . ?
C2_18 N3_18 1.338(9) . ?
C2_18 H2_18 0.9300 . ?
N3_18 C4_18 1.335(10) . ?
C4_18 C5_18 1.381(13) . ?
C4_18 H4_18 0.9300 . ?
C5_18 C6_18 1.383(9) . ?
C5_18 H5_18 0.9300 . ?
C6_18 H6_18 0.9300 . ?
B7_18 O8_18 1.469(19) . ?
B7_18 O15_18 1.50(2) . ?
B7_18 O21_18 1.454(19) . ?
O8_18 N9_18 1.334(14) . ?
N9_18 C10_18 1.290(11) . ?
C10_18 C10A_18 1.498(10) . ?
C10_18 C11_18 1.499(17) . ?
C11_18 N12_18 1.296(11) . ?
C11_18 C11A_18 1.498(10) . ?
N12_18 O13_18 1.362(15) . ?
O13_18 B14_18 1.425(19) . ?
B14_18 O20_18 1.45(2) . ?
B14_18 O26_18 1.459(19) . ?
B14_18 C27_18 1.601(9) . ?
O15_18 N16_18 1.360(16) . ?
N16_18 C17_18 1.296(11) . ?
C17_18 C18_18 1.478(19) . ?
C17_18 C17A_18 1.496(10) . ?
C18_18 N19_18 1.292(11) . ?
C18_18 C18A_18 1.507(10) . ?
N19_18 O20_18 1.382(16) . ?
O21_18 N22_18 1.343(15) . ?
N22_18 C23_18 1.298(11) . ?
C23_18 C23A_18 1.504(10) . ?
C23_18 C24_18 1.476(18) . ?
C24_18 N25_18 1.292(11) . ?
C24_18 C24A_18 1.501(10) . ?
N25_18 O26_18 1.328(15) . ?
C27_18 C28_18 1.389(4) . ?
C27_18 C32_18 1.394(9) . ?
C28_18 N29_18 1.333(9) . ?
C28_18 H28_18 0.9300 . ?
N29_18 C30_18 1.330(10) . ?
C30_18 C31_18 1.381(13) . ?
C30_18 H30_18 0.9300 . ?
C31_18 C32_18 1.393(9) . ?
C31_18 H31_18 0.9300 . ?
C32_18 H32_18 0.9300 . ?
C10A_18 C10B_18 1.525(16) . ?
C10A_18 H10A_18 0.9700 . ?
C10A_18 H10B_18 0.9700 . ?
C11A_18 C11B_18 1.596(15) . ?
C11A_18 H11A_18 0.9700 . ?
C11A_18 H11B_18 0.9700 . ?
C17A_18 C17B_18 1.500(17) . ?
C17A_18 H17A_18 0.9700 . ?
C17A_18 H17B_18 0.9700 . ?
C18A_18 C18B_18 1.528(17) . ?
C18A_18 H18A_18 0.9700 . ?
C18A_18 H18B_18 0.9700 . ?
C23A_18 C23B_18 1.544(17) . ?
C23A_18 H23A_18 0.9700 . ?
C23A_18 H23B_18 0.9700 . ?
C24A_18 C24B_18 1.505(17) . ?
C24A_18 H24A_18 0.9700 . ?
C24A_18 H24B_18 0.9700 . ?
C10B_18 C11B_18 1.525(15) . ?
C10B_18 H10C_18 0.9700 . ?
C10B_18 H10D_18 0.9700 . ?
C11B_18 H11C_18 0.9700 . ?
C11B_18 H11D_18 0.9700 . ?
C17B_18 C18B_18 1.502(16) . ?
C17B_18 H17C_18 0.9700 . ?
C17B_18 H17D_18 0.9700 . ?
C18B_18 H18C_18 0.9700 . ?
C18B_18 H18D_18 0.9700 . ?
C23B_18 C24B_18 1.519(17) . ?
C23B_18 H23C_18 0.9700 . ?
C23B_18 H23D_18 0.9700 . ?
C24B_18 H24C_18 0.9700 . ?
C24B_18 H24D_18 0.9700 . ?
C1_19 C2_19 1.390(4) . ?
C1_19 C6_19 1.398(8) . ?
C1_19 B7_19 1.595(9) . ?
C2_19 N3_19 1.329(9) . ?
C2_19 H2_19 0.9300 . ?
N3_19 C4_19 1.334(9) . ?
C4_19 C5_19 1.383(12) . ?
C4_19 H4_19 0.9300 . ?
C5_19 C6_19 1.395(9) . ?
C5_19 H5_19 0.9300 . ?
C6_19 H6_19 0.9300 . ?
B7_19 O8_19 1.465(17) . ?
B7_19 O21_19 1.471(18) . ?
B7_19 O15_19 1.458(19) . ?
O8_19 N9_19 1.352(16) . ?
N9_19 C10_19 1.297(11) . ?
C10_19 C11_19 1.489(18) . ?
C10_19 C10A_19 1.501(10) . ?
C11_19 N12_19 1.283(11) . ?
C11_19 C11A_19 1.494(10) . ?
N12_19 O13_19 1.333(15) . ?
O13_19 B14_19 1.466(16) . ?
B14_19 O26_19 1.456(16) . ?
B14_19 O20_19 1.461(17) . ?
B14_19 C27_19 1.592(8) . ?
O15_19 N16_19 1.369(16) . ?
N16_19 C17_19 1.293(11) . ?
C17_19 C18_19 1.467(18) . ?
C17_19 C17A_19 1.507(10) . ?
C18_19 N19_19 1.277(11) . ?
C18_19 C18A_19 1.491(10) . ?
N19_19 O20_19 1.372(15) . ?
O21_19 N22_19 1.358(16) . ?
N22_19 C23_19 1.286(10) . ?
C23_19 C23A_19 1.492(10) . ?
C23_19 C24_19 1.477(17) . ?
C24_19 N25_19 1.298(10) . ?
C24_19 C24A_19 1.495(10) . ?
N25_19 O26_19 1.337(15) . ?
C27_19 C28_19 1.388(4) . ?
C27_19 C32_19 1.395(8) . ?
C28_19 N29_19 1.331(9) . ?
C28_19 H28_19 0.9300 . ?
N29_19 C30_19 1.316(9) . ?
C30_19 C31_19 1.370(12) . ?
C30_19 H30_19 0.9300 . ?
C31_19 C32_19 1.376(9) . ?
C31_19 H31_19 0.9300 . ?
C32_19 H32_19 0.9300 . ?
C10A_19 C10B_19 1.525(16) . ?
C10A_19 H10A_19 0.9700 . ?
C10A_19 H10B_19 0.9700 . ?
C11A_19 C11B_19 1.517(16) . ?
C11A_19 H11A_19 0.9700 . ?
C11A_19 H11B_19 0.9700 . ?
C17A_19 C17B_19 1.536(17) . ?
C17A_19 H17A_19 0.9700 . ?
C17A_19 H17B_19 0.9700 . ?
C18A_19 C18B_19 1.543(16) . ?
C18A_19 H18A_19 0.9700 . ?
C18A_19 H18B_19 0.9700 . ?
C23A_19 C23B_19 1.510(17) . ?
C23A_19 H23A_19 0.9700 . ?
C23A_19 H23B_19 0.9700 . ?
C24A_19 C24B_19 1.531(17) . ?
C24A_19 H24A_19 0.9700 . ?
C24A_19 H24B_19 0.9700 . ?
C10B_19 C11B_19 1.489(16) . ?
C10B_19 H10C_19 0.9700 . ?
C10B_19 H10D_19 0.9700 . ?
C11B_19 H11C_19 0.9700 . ?
C11B_19 H11D_19 0.9700 . ?
C17B_19 C18B_19 1.501(16) . ?
C17B_19 H17C_19 0.9700 . ?
C17B_19 H17D_19 0.9700 . ?
C18B_19 H18C_19 0.9700 . ?
C18B_19 H18D_19 0.9700 . ?
C23B_19 C24B_19 1.502(16) . ?
C23B_19 H23C_19 0.9700 . ?
C23B_19 H23D_19 0.9700 . ?
C24B_19 H24C_19 0.9700 . ?
C24B_19 H24D_19 0.9700 . ?
C1_20 C2_20 1.391(4) . ?
C1_20 C6_20 1.401(9) . ?
C1_20 B7_20 1.592(9) . ?
C2_20 N3_20 1.336(9) . ?
C2_20 H2_20 0.9300 . ?
N3_20 C4_20 1.331(10) . ?
C4_20 C5_20 1.378(13) . ?
C4_20 H4_20 0.9300 . ?
C5_20 C6_20 1.383(9) . ?
C5_20 H5_20 0.9300 . ?
C6_20 H6_20 0.9300 . ?
B7_20 O21_20 1.40(2) . ?
B7_20 O15_20 1.449(19) . ?
B7_20 O8_20 1.470(19) . ?
O8_20 N9_20 1.390(15) . ?
N9_20 C10_20 1.283(11) . ?
C10_20 C10A_20 1.492(10) . ?
C10_20 C11_20 1.482(17) . ?
C11_20 N12_20 1.292(10) . ?
C11_20 C11A_20 1.486(10) . ?
N12_20 O13_20 1.325(14) . ?
O13_20 B14_20 1.452(18) . ?
B14_20 O20_20 1.406(17) . ?
B14_20 O26_20 1.460(18) . ?
B14_20 C27_20 1.597(9) . ?
O15_20 N16_20 1.386(14) . ?
N16_20 C17_20 1.288(10) . ?
C17_20 C18_20 1.468(17) . ?
C17_20 C17A_20 1.502(10) . ?
C18_20 N19_20 1.272(10) . ?
C18_20 C18A_20 1.495(9) . ?
N19_20 O20_20 1.375(14) . ?
O21_20 N22_20 1.329(15) . ?
N22_20 C23_20 1.286(11) . ?
C23_20 C24_20 1.469(17) . ?
C23_20 C23A_20 1.500(10) . ?
C24_20 N25_20 1.297(11) . ?
C24_20 C24A_20 1.495(10) . ?
N25_20 O26_20 1.312(14) . ?
C27_20 C28_20 1.390(4) . ?
C27_20 C32_20 1.402(8) . ?
C28_20 N29_20 1.329(8) . ?
C28_20 H28_20 0.9300 . ?
N29_20 C30_20 1.346(9) . ?
C30_20 C31_20 1.381(12) . ?
C30_20 H30_20 0.9300 . ?
C31_20 C32_20 1.380(9) . ?
C31_20 H31_20 0.9300 . ?
C32_20 H32_20 0.9300 . ?
C10A_20 C10B_20 1.493(16) . ?
C10A_20 H10A_20 0.9700 . ?
C10A_20 H10B_20 0.9700 . ?
C11A_20 C11B_20 1.488(15) . ?
C11A_20 H11A_20 0.9700 . ?
C11A_20 H11B_20 0.9700 . ?
C17A_20 C17B_20 1.501(15) . ?
C17A_20 H17A_20 0.9700 . ?
C17A_20 H17B_20 0.9700 . ?
C18A_20 C18B_20 1.498(16) . ?
C18A_20 H18A_20 0.9700 . ?
C18A_20 H18B_20 0.9700 . ?
C23A_20 C23B_20 1.522(17) . ?
C23A_20 H23A_20 0.9700 . ?
C23A_20 H23B_20 0.9700 . ?
C24A_20 C24B_20 1.540(16) . ?
C24A_20 H24A_20 0.9700 . ?
C24A_20 H24B_20 0.9700 . ?
C10B_20 C11B_20 1.475(15) . ?
C10B_20 H10C_20 0.9700 . ?
C10B_20 H10D_20 0.9700 . ?
C11B_20 H11C_20 0.9700 . ?
C11B_20 H11D_20 0.9700 . ?
C17B_20 C18B_20 1.485(14) . ?
C17B_20 H17C_20 0.9700 . ?
C17B_20 H17D_20 0.9700 . ?
C18B_20 H18C_20 0.9700 . ?
C18B_20 H18D_20 0.9700 . ?
C23B_20 C24B_20 1.514(16) . ?
C23B_20 H23C_20 0.9700 . ?
C23B_20 H23D_20 0.9700 . ?
C24B_20 H24C_20 0.9700 . ?
C24B_20 H24D_20 0.9700 . ?
C1_21 C2_21 1.389(4) . ?
C1_21 C6_21 1.392(9) . ?
C1_21 B7_21 1.595(9) . ?
C2_21 N3_21 1.330(9) . ?
C2_21 H2_21 0.9300 . ?
N3_21 C4_21 1.323(10) . ?
C4_21 C5_21 1.385(13) . ?
C4_21 H4_21 0.9300 . ?
C5_21 C6_21 1.386(9) . ?
C5_21 H5_21 0.9300 . ?
C6_21 H6_21 0.9300 . ?
B7_21 O8_21 1.439(19) . ?
B7_21 O15_21 1.455(19) . ?
B7_21 O21_21 1.453(19) . ?
O8_21 N9_21 1.312(17) . ?
N9_21 C10_21 1.294(11) . ?
C10_21 C11_21 1.50(2) . ?
C10_21 C10A_21 1.493(10) . ?
C11_21 N12_21 1.299(11) . ?
C11_21 C11A_21 1.505(10) . ?
N12_21 O13_21 1.361(19) . ?
O13_21 B14_21 1.46(2) . ?
B14_21 O26_21 1.45(2) . ?
B14_21 O20_21 1.47(2) . ?
B14_21 C27_21 1.597(9) . ?
O15_21 N16_21 1.374(17) . ?
N16_21 C17_21 1.299(11) . ?
C17_21 C17A_21 1.493(10) . ?
C17_21 C18_21 1.488(19) . ?
C18_21 N19_21 1.295(11) . ?
C18_21 C18A_21 1.493(10) . ?
N19_21 O20_21 1.360(17) . ?
O21_21 N22_21 1.342(17) . ?
N22_21 C23_21 1.281(11) . ?
C23_21 C24_21 1.473(19) . ?
C23_21 C23A_21 1.501(10) . ?
C24_21 N25_21 1.288(11) . ?
C24_21 C24A_21 1.501(10) . ?
N25_21 O26_21 1.344(17) . ?
C27_21 C28_21 1.391(4) . ?
C27_21 C32_21 1.398(9) . ?
C28_21 N29_21 1.332(9) . ?
C28_21 H28_21 0.9300 . ?
N29_21 C30_21 1.332(10) . ?
C30_21 C31_21 1.394(13) . ?
C30_21 H30_21 0.9300 . ?
C31_21 C32_21 1.393(9) . ?
C31_21 H31_21 0.9300 . ?
C32_21 H32_21 0.9300 . ?
C10A_21 C10B_21 1.527(18) . ?
C10A_21 H10A_21 0.9700 . ?
C10A_21 H10B_21 0.9700 . ?
C11A_21 C11B_21 1.502(18) . ?
C11A_21 H11A_21 0.9700 . ?
C11A_21 H11B_21 0.9700 . ?
C17A_21 C17B_21 1.499(17) . ?
C17A_21 H17A_21 0.9700 . ?
C17A_21 H17B_21 0.9700 . ?
C18A_21 C18B_21 1.529(18) . ?
C18A_21 H18A_21 0.9700 . ?
C18A_21 H18B_21 0.9700 . ?
C23A_21 C23B_21 1.539(18) . ?
C23A_21 H23A_21 0.9700 . ?
C23A_21 H23B_21 0.9700 . ?
C24A_21 C24B_21 1.553(17) . ?
C24A_21 H24A_21 0.9700 . ?
C24A_21 H24B_21 0.9700 . ?
C10B_21 C11B_21 1.501(16) . ?
C10B_21 H10C_21 0.9700 . ?
C10B_21 H10D_21 0.9700 . ?
C11B_21 H11C_21 0.9700 . ?
C11B_21 H11D_21 0.9700 . ?
C17B_21 C18B_21 1.499(16) . ?
C17B_21 H17C_21 0.9700 . ?
C17B_21 H17D_21 0.9700 . ?
C18B_21 H18C_21 0.9700 . ?
C18B_21 H18D_21 0.9700 . ?
C23B_21 C24B_21 1.539(16) . ?
C23B_21 H23C_21 0.9700 . ?
C23B_21 H23D_21 0.9700 . ?
C24B_21 H24C_21 0.9700 . ?
C24B_21 H24D_21 0.9700 . ?
C1_50 C2_50 1.388(11) . ?
C1_50 C6_50 1.389(11) . ?
C1_50 C7_50 1.515(10) . ?
C2_50 C3_50 1.383(10) . ?
C2_50 H2_50 0.9300 . ?
C3_50 C4_50 1.378(14) . ?
C3_50 H3_50 0.9300 . ?
C4_50 C5_50 1.371(14) . ?
C4_50 H4_50 0.9300 . ?
C5_50 C6_50 1.383(10) . ?
C5_50 H5_50 0.9300 . ?
C6_50 H6_50 0.9300 . ?
C7_50 H7A_50 0.9600 . ?
C7_50 H7B_50 0.9600 . ?
C7_50 H7C_50 0.9600 . ?
C1_51 C6_51 1.385(11) . ?
C1_51 C2_51 1.391(11) . ?
C1_51 C7_51 1.508(10) . ?
C2_51 C3_51 1.383(10) . ?
C2_51 H2_51 0.9300 . ?
C3_51 C4_51 1.383(14) . ?
C3_51 H3_51 0.9300 . ?
C4_51 C5_51 1.385(14) . ?
C4_51 H4_51 0.9300 . ?
C5_51 C6_51 1.386(10) . ?
C5_51 H5_51 0.9300 . ?
C6_51 H6_51 0.9300 . ?
C7_51 H7A_51 0.9600 . ?
C7_51 H7B_51 0.9600 . ?
C7_51 H7C_51 0.9600 . ?
N1_60 O3_60 1.164(19) . ?
N1_60 O4_60 1.25(2) . ?
N1_60 O2_60 1.271(18) . ?
N1_61 O3_61 1.129(18) . ?
N1_61 O2_61 1.268(18) . ?
N1_61 O4_61 1.336(19) . ?
N1_62 O2_62 1.14(2) . ?
N1_62 O3_62 1.18(2) . ?
N1_62 O4_62 1.26(2) . ?
N1_63 O2_63 1.20(3) . ?
N1_63 O3_63 1.25(3) . ?
N1_63 O4_63 1.29(2) . ?
N1_64 O3_64 1.195(18) . ?
N1_64 O2_64 1.190(19) . ?
N1_64 O4_64 1.266(19) . ?
N1_65 O4_65 1.13(2) . ?
N1_65 O2_65 1.20(2) . ?
N1_65 O3_65 1.29(2) . ?
N1_66 O4_66 1.17(2) . ?
N1_66 O2_66 1.27(2) . ?
N1_66 O3_66 1.25(2) . ?
N1_67 O2_67 1.15(3) . ?
N1_67 O3_67 1.18(3) . ?
N1_67 O4_67 1.22(3) . ?
N1_68 O4_68 1.18(3) . ?
N1_68 O2_68 1.17(3) . ?
N1_68 O3_68 1.26(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22_10 Fe1 N9_10 85.1(6) . . ?
N22_10 Fe1 N12_10 129.1(6) . . ?
N9_10 Fe1 N12_10 80.5(6) . . ?
N22_10 Fe1 N16_10 86.0(7) . . ?
N9_10 Fe1 N16_10 82.7(7) . . ?
N12_10 Fe1 N16_10 138.9(7) . . ?
N22_10 Fe1 N25_10 77.4(6) . . ?
N9_10 Fe1 N25_10 140.8(7) . . ?
N12_10 Fe1 N25_10 83.8(6) . . ?
N16_10 Fe1 N25_10 129.8(7) . . ?
N22_10 Fe1 N19_10 141.2(6) . . ?
N9_10 Fe1 N19_10 127.7(7) . . ?
N12_10 Fe1 N19_10 81.8(7) . . ?
N16_10 Fe1 N19_10 79.5(7) . . ?
N25_10 Fe1 N19_10 84.7(6) . . ?
N9_11 Fe2 N19_11 127.5(7) . . ?
N9_11 Fe2 N25_11 141.5(8) . . ?
N19_11 Fe2 N25_11 84.6(7) . . ?
N9_11 Fe2 N12_11 79.9(6) . . ?
N19_11 Fe2 N12_11 83.2(7) . . ?
N25_11 Fe2 N12_11 84.3(7) . . ?
N9_11 Fe2 N22_11 87.2(6) . . ?
N19_11 Fe2 N22_11 136.4(7) . . ?
N25_11 Fe2 N22_11 78.9(6) . . ?
N12_11 Fe2 N22_11 133.9(7) . . ?
N9_11 Fe2 N16_11 81.5(8) . . ?
N19_11 Fe2 N16_11 78.5(7) . . ?
N25_11 Fe2 N16_11 130.9(8) . . ?
N12_11 Fe2 N16_11 137.5(7) . . ?
N22_11 Fe2 N16_11 82.5(7) . . ?
N25_12 Fe3 N19_12 86.3(8) . . ?
N25_12 Fe3 N16_12 124.2(9) . . ?
N19_12 Fe3 N16_12 78.5(8) . . ?
N25_12 Fe3 N9_12 144.2(9) . . ?
N19_12 Fe3 N9_12 125.6(7) . . ?
N16_12 Fe3 N9_12 82.2(7) . . ?
N25_12 Fe3 N12_12 87.8(9) . . ?
N19_12 Fe3 N12_12 85.7(8) . . ?
N16_12 Fe3 N12_12 142.6(8) . . ?
N9_12 Fe3 N12_12 79.9(8) . . ?
N25_12 Fe3 N22_12 77.2(8) . . ?
N19_12 Fe3 N22_12 141.1(9) . . ?
N16_12 Fe3 N22_12 82.1(9) . . ?
N9_12 Fe3 N22_12 84.1(8) . . ?
N12_12 Fe3 N22_12 127.9(9) . . ?
N9_13 Fe4 N19_13 120.6(9) . . ?
N9_13 Fe4 N22_13 87.9(8) . . ?
N19_13 Fe4 N22_13 143.6(8) . . ?
N9_13 Fe4 N12_13 84.4(8) . . ?
N19_13 Fe4 N12_13 87.1(8) . . ?
N22_13 Fe4 N12_13 120.2(8) . . ?
N9_13 Fe4 N25_13 151.2(9) . . ?
N19_13 Fe4 N25_13 82.7(7) . . ?
N22_13 Fe4 N25_13 79.6(6) . . ?
N12_13 Fe4 N25_13 79.8(8) . . ?
N9_13 Fe4 N16_13 80.2(8) . . ?
N19_13 Fe4 N16_13 80.2(6) . . ?
N22_13 Fe4 N16_13 83.4(6) . . ?
N12_13 Fe4 N16_13 151.3(9) . . ?
N25_13 Fe4 N16_13 123.4(7) . . ?
N9_14 Fe5 N19_14 124.8(6) . . ?
N9_14 Fe5 N22_14 85.8(6) . . ?
N19_14 Fe5 N22_14 142.1(7) . . ?
N9_14 Fe5 N25_14 142.9(6) . . ?
N19_14 Fe5 N25_14 85.1(6) . . ?
N22_14 Fe5 N25_14 79.1(5) . . ?
N9_14 Fe5 N16_14 85.1(6) . . ?
N19_14 Fe5 N16_14 78.2(5) . . ?
N22_14 Fe5 N16_14 83.5(5) . . ?
N25_14 Fe5 N16_14 125.8(6) . . ?
N9_14 Fe5 N12_14 77.6(6) . . ?
N19_14 Fe5 N12_14 85.2(5) . . ?
N22_14 Fe5 N12_14 126.8(6) . . ?
N25_14 Fe5 N12_14 84.7(6) . . ?
N16_14 Fe5 N12_14 143.0(6) . . ?
N22_16 Fe6 N16_16 85.0(7) . . ?
N22_16 Fe6 N19_16 135.1(8) . . ?
N16_16 Fe6 N19_16 77.5(6) . . ?
N22_16 Fe6 N25_16 78.8(5) . . ?
N16_16 Fe6 N25_16 135.4(8) . . ?
N19_16 Fe6 N25_16 85.3(6) . . ?
N22_16 Fe6 N12_16 134.2(7) . . ?
N16_16 Fe6 N12_16 133.5(8) . . ?
N19_16 Fe6 N12_16 84.5(7) . . ?
N25_16 Fe6 N12_16 84.1(6) . . ?
N22_16 Fe6 N9_16 86.1(6) . . ?
N16_16 Fe6 N9_16 82.6(7) . . ?
N19_16 Fe6 N9_16 131.0(7) . . ?
N25_16 Fe6 N9_16 136.3(7) . . ?
N12_16 Fe6 N9_16 77.7(6) . . ?
N9_19 Fe7 N16_19 84.9(6) . . ?
N9_19 Fe7 N22_19 85.8(7) . . ?
N16_19 Fe7 N22_19 83.5(7) . . ?
N9_19 Fe7 N19_19 123.5(6) . . ?
N16_19 Fe7 N19_19 79.5(6) . . ?
N22_19 Fe7 N19_19 144.1(6) . . ?
N9_19 Fe7 N25_19 147.9(7) . . ?
N16_19 Fe7 N25_19 121.2(6) . . ?
N22_19 Fe7 N25_19 79.8(6) . . ?
N19_19 Fe7 N25_19 82.5(6) . . ?
N9_19 Fe7 N12_19 80.6(6) . . ?
N16_19 Fe7 N12_19 145.8(6) . . ?
N22_19 Fe7 N12_19 125.8(7) . . ?
N19_19 Fe7 N12_19 82.9(6) . . ?
N25_19 Fe7 N12_19 84.9(5) . . ?
N16_20 Fe8 N12_20 133.4(6) . . ?
N16_20 Fe8 N9_20 89.6(6) . . ?
N12_20 Fe8 N9_20 77.4(6) . . ?
N16_20 Fe8 N25_20 133.4(7) . . ?
N12_20 Fe8 N25_20 85.5(6) . . ?
N9_20 Fe8 N25_20 129.3(7) . . ?
N16_20 Fe8 N22_20 84.6(7) . . ?
N12_20 Fe8 N22_20 135.5(6) . . ?
N9_20 Fe8 N22_20 81.5(6) . . ?
N25_20 Fe8 N22_20 78.3(6) . . ?
N16_20 Fe8 N19_20 76.6(6) . . ?
N12_20 Fe8 N19_20 84.2(6) . . ?
N9_20 Fe8 N19_20 138.6(7) . . ?
N25_20 Fe8 N19_20 84.9(6) . . ?
N22_20 Fe8 N19_20 134.1(6) . . ?
N12_18 Fe9 N16_18 127.9(7) . . ?
N12_18 Fe9 N19_18 89.9(7) . . ?
N16_18 Fe9 N19_18 79.9(7) . . ?
N12_18 Fe9 N9_18 80.3(6) . . ?
N16_18 Fe9 N9_18 87.7(7) . . ?
N19_18 Fe9 N9_18 154.5(7) . . ?
N12_18 Fe9 N22_18 143.8(8) . . ?
N16_18 Fe9 N22_18 83.0(7) . . ?
N19_18 Fe9 N22_18 116.8(7) . . ?
N9_18 Fe9 N22_18 83.3(6) . . ?
N12_18 Fe9 N25_18 81.5(7) . . ?
N16_18 Fe9 N25_18 145.2(7) . . ?
N19_18 Fe9 N25_18 82.4(7) . . ?
N9_18 Fe9 N25_18 118.7(7) . . ?
N22_18 Fe9 N25_18 78.5(6) . . ?
N9_17 Fe10 N22_17 85.8(5) . . ?
N9_17 Fe10 N25_17 146.0(7) . . ?
N22_17 Fe10 N25_17 79.8(4) . . ?
N9_17 Fe10 N12_17 79.3(5) . . ?
N22_17 Fe10 N12_17 127.1(6) . . ?
N25_17 Fe10 N12_17 85.1(5) . . ?
N9_17 Fe10 N19_17 124.0(5) . . ?
N22_17 Fe10 N19_17 142.0(6) . . ?
N25_17 Fe10 N19_17 83.9(5) . . ?
N12_17 Fe10 N19_17 85.0(5) . . ?
N9_17 Fe10 N16_17 86.4(6) . . ?
N22_17 Fe10 N16_17 81.9(6) . . ?
N25_17 Fe10 N16_17 121.3(7) . . ?
N12_17 Fe10 N16_17 145.9(5) . . ?
N19_17 Fe10 N16_17 77.6(5) . . ?
N22_21 Fe11 N12_21 126.8(9) . . ?
N22_21 Fe11 N16_21 81.1(7) . . ?
N12_21 Fe11 N16_21 146.7(8) . . ?
N22_21 Fe11 N19_21 141.1(8) . . ?
N12_21 Fe11 N19_21 85.7(8) . . ?
N16_21 Fe11 N19_21 78.4(7) . . ?
N22_21 Fe11 N25_21 80.3(7) . . ?
N12_21 Fe11 N25_21 85.3(8) . . ?
N16_21 Fe11 N25_21 120.6(8) . . ?
N19_21 Fe11 N25_21 82.1(7) . . ?
N22_21 Fe11 N9_21 85.3(7) . . ?
N12_21 Fe11 N9_21 80.6(8) . . ?
N16_21 Fe11 N9_21 84.8(8) . . ?
N19_21 Fe11 N9_21 125.0(8) . . ?
N25_21 Fe11 N9_21 147.9(9) . . ?
N16_15 Fe12 N19_15 80.7(8) . . ?
N16_15 Fe12 N22_15 85.6(8) . . ?
N19_15 Fe12 N22_15 140.0(8) . . ?
N16_15 Fe12 N9_15 83.7(8) . . ?
N19_15 Fe12 N9_15 129.5(8) . . ?
N22_15 Fe12 N9_15 85.5(7) . . ?
N16_15 Fe12 N12_15 140.5(9) . . ?
N19_15 Fe12 N12_15 85.1(8) . . ?
N22_15 Fe12 N12_15 126.4(9) . . ?
N9_15 Fe12 N12_15 77.4(7) . . ?
N16_15 Fe12 N25_15 131.4(9) . . ?
N19_15 Fe12 N25_15 82.0(8) . . ?
N22_15 Fe12 N25_15 79.3(6) . . ?
N9_15 Fe12 N25_15 139.7(9) . . ?
N12_15 Fe12 N25_15 82.0(7) . . ?
N29_13 Pd1_1 N29_17 90.5(5) . . ?
N29_13 Pd1_1 N3_14 87.7(6) . . ?
N29_17 Pd1_1 N3_14 175.3(5) . . ?
N29_13 Pd1_1 N29_10 173.1(5) . . ?
N29_17 Pd1_1 N29_10 88.6(5) . . ?
N3_14 Pd1_1 N29_10 92.7(5) . . ?
N3_18 Pd2_1 N29_21 178.7(6) . . ?
N3_18 Pd2_1 N3_11 93.6(6) . . ?
N29_21 Pd2_1 N3_11 87.3(6) . . ?
N3_18 Pd2_1 N3_10 86.8(6) . . ?
N29_21 Pd2_1 N3_10 92.2(6) . . ?
N3_11 Pd2_1 N3_10 175.9(6) . . ?
N29_11 Pd3_1 N3_12 174.8(5) . . ?
N29_11 Pd3_1 N29_15 93.1(6) . . ?
N3_12 Pd3_1 N29_15 90.1(5) . . ?
N29_11 Pd3_1 N3_16 88.4(6) . . ?
N3_12 Pd3_1 N3_16 88.1(6) . . ?
N29_15 Pd3_1 N3_16 175.4(5) . . ?
N3_13 Pd4_1 N29_19 91.7(5) . . ?
N3_13 Pd4_1 N3_20 88.1(6) . . ?
N29_19 Pd4_1 N3_20 176.0(5) . . ?
N3_13 Pd4_1 N29_12 174.4(6) . . ?
N29_19 Pd4_1 N29_12 87.7(5) . . ?
N3_20 Pd4_1 N29_12 92.2(6) . . ?
N29_18 Pd5_1 N3_19 177.0(5) . . ?
N29_18 Pd5_1 N29_14 90.3(5) . . ?
N3_19 Pd5_1 N29_14 92.3(5) . . ?
N29_18 Pd5_1 N3_15 88.2(6) . . ?
N3_19 Pd5_1 N3_15 89.1(5) . . ?
N29_14 Pd5_1 N3_15 175.3(5) . . ?
N29_20 Pd6_1 N29_16 90.4(5) . . ?
N29_20 Pd6_1 N3_21 175.5(4) . . ?
N29_16 Pd6_1 N3_21 90.7(5) . . ?
N29_20 Pd6_1 N3_17 90.7(5) . . ?
N29_16 Pd6_1 N3_17 176.7(4) . . ?
N3_21 Pd6_1 N3_17 87.9(5) . . ?
C2_10 C1_10 C6_10 114.0(10) . . ?
C2_10 C1_10 B7_10 124.5(12) . . ?
C6_10 C1_10 B7_10 121.4(11) . . ?
N3_10 C2_10 C1_10 126.5(11) . . ?
N3_10 C2_10 H2_10 116.7 . . ?
C1_10 C2_10 H2_10 116.7 . . ?
C2_10 N3_10 C4_10 116.4(10) . . ?
C2_10 N3_10 Pd2_1 125.1(10) . . ?
C4_10 N3_10 Pd2_1 118.4(10) . . ?
N3_10 C4_10 C5_10 123.0(11) . . ?
N3_10 C4_10 H4_10 118.5 . . ?
C5_10 C4_10 H4_10 118.5 . . ?
C4_10 C5_10 C6_10 119.1(11) . . ?
C4_10 C5_10 H5_10 120.5 . . ?
C6_10 C5_10 H5_10 120.5 . . ?
C5_10 C6_10 C1_10 121.0(11) . . ?
C5_10 C6_10 H6_10 119.5 . . ?
C1_10 C6_10 H6_10 119.5 . . ?
O21_10 B7_10 O8_10 112.0(14) . . ?
O21_10 B7_10 O15_10 111.3(13) . . ?
O8_10 B7_10 O15_10 109.5(15) . . ?
O21_10 B7_10 C1_10 106.8(12) . . ?
O8_10 B7_10 C1_10 111.3(13) . . ?
O15_10 B7_10 C1_10 105.7(13) . . ?
N9_10 O8_10 B7_10 110.1(11) . . ?
C10_10 N9_10 O8_10 114.7(13) . . ?
C10_10 N9_10 Fe1 118.0(12) . . ?
O8_10 N9_10 Fe1 127.3(11) . . ?
N9_10 C10_10 C11_10 112.0(12) . . ?
N9_10 C10_10 C10A_10 127.5(14) . . ?
C11_10 C10_10 C10A_10 120.6(12) . . ?
N12_10 C11_10 C10_10 111.0(13) . . ?
N12_10 C11_10 C11A_10 127.1(14) . . ?
C10_10 C11_10 C11A_10 122.0(11) . . ?
C11_10 N12_10 O13_10 114.2(14) . . ?
C11_10 N12_10 Fe1 118.6(12) . . ?
O13_10 N12_10 Fe1 127.2(9) . . ?
N12_10 O13_10 B14_10 108.8(12) . . ?
O26_10 B14_10 O13_10 113.1(14) . . ?
O26_10 B14_10 O20_10 109.3(14) . . ?
O13_10 B14_10 O20_10 112.3(13) . . ?
O26_10 B14_10 C27_10 104.9(11) . . ?
O13_10 B14_10 C27_10 109.3(12) . . ?
O20_10 B14_10 C27_10 107.5(12) . . ?
N16_10 O15_10 B7_10 110.3(13) . . ?
C17_10 N16_10 O15_10 115.8(15) . . ?
C17_10 N16_10 Fe1 118.7(13) . . ?
O15_10 N16_10 Fe1 125.2(11) . . ?
N16_10 C17_10 C17A_10 125.2(16) . . ?
N16_10 C17_10 C18_10 110.7(14) . . ?
C17A_10 C17_10 C18_10 124.1(14) . . ?
N19_10 C18_10 C17_10 115.1(14) . . ?
N19_10 C18_10 C18A_10 127.3(15) . . ?
C17_10 C18_10 C18A_10 117.6(13) . . ?
C18_10 N19_10 O20_10 117.2(14) . . ?
C18_10 N19_10 Fe1 115.9(13) . . ?
O20_10 N19_10 Fe1 126.8(10) . . ?
N19_10 O20_10 B14_10 110.4(12) . . ?
N22_10 O21_10 B7_10 114.9(13) . . ?
C23_10 N22_10 O21_10 116.0(14) . . ?
C23_10 N22_10 Fe1 121.4(12) . . ?
O21_10 N22_10 Fe1 122.4(10) . . ?
N22_10 C23_10 C24_10 109.5(12) . . ?
N22_10 C23_10 C23A_10 126.5(14) . . ?
C24_10 C23_10 C23A_10 124.0(12) . . ?
N25_10 C24_10 C23_10 112.1(12) . . ?
N25_10 C24_10 C24A_10 126.2(14) . . ?
C23_10 C24_10 C24A_10 121.7(12) . . ?
C24_10 N25_10 O26_10 116.3(13) . . ?
C24_10 N25_10 Fe1 119.4(12) . . ?
O26_10 N25_10 Fe1 124.1(10) . . ?
N25_10 O26_10 B14_10 111.0(11) . . ?
C28_10 C27_10 C32_10 115.2(10) . . ?
C28_10 C27_10 B14_10 125.2(11) . . ?
C32_10 C27_10 B14_10 119.6(10) . . ?
N29_10 C28_10 C27_10 124.8(10) . . ?
N29_10 C28_10 H28_10 117.6 . . ?
C27_10 C28_10 H28_10 117.6 . . ?
C30_10 N29_10 C28_10 118.4(10) . . ?
C30_10 N29_10 Pd1_1 117.1(9) . . ?
C28_10 N29_10 Pd1_1 124.2(8) . . ?
N29_10 C30_10 C31_10 122.5(11) . . ?
N29_10 C30_10 H30_10 118.7 . . ?
C31_10 C30_10 H30_10 118.7 . . ?
C32_10 C31_10 C30_10 117.8(10) . . ?
C32_10 C31_10 H31_10 121.1 . . ?
C30_10 C31_10 H31_10 121.1 . . ?
C31_10 C32_10 C27_10 121.3(10) . . ?
C31_10 C32_10 H32_10 119.4 . . ?
C27_10 C32_10 H32_10 119.4 . . ?
C10_10 C10A_10 C10B_10 111.8(13) . . ?
C10_10 C10A_10 H10A_10 109.3 . . ?
C10B_10 C10A_10 H10A_10 109.3 . . ?
C10_10 C10A_10 H10B_10 109.3 . . ?
C10B_10 C10A_10 H10B_10 109.2 . . ?
H10A_10 C10A_10 H10B_10 107.9 . . ?
C11_10 C11A_10 C11B_10 116.1(13) . . ?
C11_10 C11A_10 H11A_10 108.3 . . ?
C11B_10 C11A_10 H11A_10 108.3 . . ?
C11_10 C11A_10 H11B_10 108.3 . . ?
C11B_10 C11A_10 H11B_10 108.3 . . ?
H11A_10 C11A_10 H11B_10 107.4 . . ?
C17_10 C17A_10 C17B_10 115.1(14) . . ?
C17_10 C17A_10 H17A_10 108.5 . . ?
C17B_10 C17A_10 H17A_10 108.5 . . ?
C17_10 C17A_10 H17B_10 108.5 . . ?
C17B_10 C17A_10 H17B_10 108.5 . . ?
H17A_10 C17A_10 H17B_10 107.5 . . ?
C18_10 C18A_10 C18B_10 112.5(14) . . ?
C18_10 C18A_10 H18A_10 109.1 . . ?
C18B_10 C18A_10 H18A_10 109.1 . . ?
C18_10 C18A_10 H18B_10 109.1 . . ?
C18B_10 C18A_10 H18B_10 109.1 . . ?
H18A_10 C18A_10 H18B_10 107.8 . . ?
C23_10 C23A_10 C23B_10 111.7(12) . . ?
C23_10 C23A_10 H23A_10 109.3 . . ?
C23B_10 C23A_10 H23A_10 109.3 . . ?
C23_10 C23A_10 H23B_10 109.3 . . ?
C23B_10 C23A_10 H23B_10 109.3 . . ?
H23A_10 C23A_10 H23B_10 107.9 . . ?
C24_10 C24A_10 C24B_10 111.8(13) . . ?
C24_10 C24A_10 H24A_10 109.3 . . ?
C24B_10 C24A_10 H24A_10 109.3 . . ?
C24_10 C24A_10 H24B_10 109.3 . . ?
C24B_10 C24A_10 H24B_10 109.3 . . ?
H24A_10 C24A_10 H24B_10 107.9 . . ?
C11B_10 C10B_10 C10A_10 121.2(16) . . ?
C11B_10 C10B_10 H10C_10 107.0 . . ?
C10A_10 C10B_10 H10C_10 107.0 . . ?
C11B_10 C10B_10 H10D_10 107.0 . . ?
C10A_10 C10B_10 H10D_10 107.0 . . ?
H10C_10 C10B_10 H10D_10 106.8 . . ?
C10B_10 C11B_10 C11A_10 113.5(14) . . ?
C10B_10 C11B_10 H11C_10 108.9 . . ?
C11A_10 C11B_10 H11C_10 108.9 . . ?
C10B_10 C11B_10 H11D_10 108.9 . . ?
C11A_10 C11B_10 H11D_10 108.9 . . ?
H11C_10 C11B_10 H11D_10 107.7 . . ?
C17A_10 C17B_10 C18B_10 108.3(16) . . ?
C17A_10 C17B_10 H17C_10 110.0 . . ?
C18B_10 C17B_10 H17C_10 110.0 . . ?
C17A_10 C17B_10 H17D_10 110.0 . . ?
C18B_10 C17B_10 H17D_10 110.0 . . ?
H17C_10 C17B_10 H17D_10 108.4 . . ?
C17B_10 C18B_10 C18A_10 116.7(17) . . ?
C17B_10 C18B_10 H18C_10 108.1 . . ?
C18A_10 C18B_10 H18C_10 108.1 . . ?
C17B_10 C18B_10 H18D_10 108.1 . . ?
C18A_10 C18B_10 H18D_10 108.1 . . ?
H18C_10 C18B_10 H18D_10 107.3 . . ?
C24B_10 C23B_10 C23A_10 117.2(15) . . ?
C24B_10 C23B_10 H23C_10 108.0 . . ?
C23A_10 C23B_10 H23C_10 108.0 . . ?
C24B_10 C23B_10 H23D_10 108.0 . . ?
C23A_10 C23B_10 H23D_10 108.0 . . ?
H23C_10 C23B_10 H23D_10 107.2 . . ?
C24A_10 C24B_10 C23B_10 118.0(16) . . ?
C24A_10 C24B_10 H24C_10 107.8 . . ?
C23B_10 C24B_10 H24C_10 107.8 . . ?
C24A_10 C24B_10 H24D_10 107.8 . . ?
C23B_10 C24B_10 H24D_10 107.8 . . ?
H24C_10 C24B_10 H24D_10 107.2 . . ?
C2_11 C1_11 C6_11 114.7(10) . . ?
C2_11 C1_11 B7_11 124.8(12) . . ?
C6_11 C1_11 B7_11 120.5(10) . . ?
N3_11 C2_11 C1_11 125.0(10) . . ?
N3_11 C2_11 H2_11 117.5 . . ?
C1_11 C2_11 H2_11 117.5 . . ?
C4_11 N3_11 C2_11 118.4(10) . . ?
C4_11 N3_11 Pd2_1 117.6(9) . . ?
C2_11 N3_11 Pd2_1 123.9(9) . . ?
N3_11 C4_11 C5_11 122.3(11) . . ?
N3_11 C4_11 H4_11 118.9 . . ?
C5_11 C4_11 H4_11 118.9 . . ?
C4_11 C5_11 C6_11 118.3(10) . . ?
C4_11 C5_11 H5_11 120.9 . . ?
C6_11 C5_11 H5_11 120.9 . . ?
C5_11 C6_11 C1_11 121.3(11) . . ?
C5_11 C6_11 H6_11 119.3 . . ?
C1_11 C6_11 H6_11 119.3 . . ?
O21_11 B7_11 O8_11 114.3(17) . . ?
O21_11 B7_11 O15_11 112.0(15) . . ?
O8_11 B7_11 O15_11 105.5(15) . . ?
O21_11 B7_11 C1_11 113.6(13) . . ?
O8_11 B7_11 C1_11 106.4(12) . . ?
O15_11 B7_11 C1_11 104.2(13) . . ?
N9_11 O8_11 B7_11 113.1(12) . . ?
C10_11 N9_11 O8_11 114.8(14) . . ?
C10_11 N9_11 Fe2 119.3(12) . . ?
O8_11 N9_11 Fe2 125.6(11) . . ?
N9_11 C10_11 C11_11 112.2(13) . . ?
N9_11 C10_11 C10A_11 125.0(14) . . ?
C11_11 C10_11 C10A_11 122.7(13) . . ?
N12_11 C11_11 C10_11 112.6(13) . . ?
N12_11 C11_11 C11A_11 124.4(14) . . ?
C10_11 C11_11 C11A_11 122.9(12) . . ?
C11_11 N12_11 O13_11 119.3(14) . . ?
C11_11 N12_11 Fe2 116.0(11) . . ?
O13_11 N12_11 Fe2 124.7(11) . . ?
N12_11 O13_11 B14_11 115.4(12) . . ?
O26_11 B14_11 O20_11 109.3(14) . . ?
O26_11 B14_11 O13_11 110.3(14) . . ?
O20_11 B14_11 O13_11 108.1(16) . . ?
O26_11 B14_11 C27_11 112.5(13) . . ?
O20_11 B14_11 C27_11 108.9(13) . . ?
O13_11 B14_11 C27_11 107.6(12) . . ?
N16_11 O15_11 B7_11 111.8(15) . . ?
C17_11 N16_11 O15_11 116.8(17) . . ?
C17_11 N16_11 Fe2 118.6(13) . . ?
O15_11 N16_11 Fe2 124.6(13) . . ?
N16_11 C17_11 C18_11 110.2(14) . . ?
N16_11 C17_11 C17A_11 127.0(16) . . ?
C18_11 C17_11 C17A_11 122.8(14) . . ?
N19_11 C18_11 C17_11 112.6(14) . . ?
N19_11 C18_11 C18A_11 128.4(17) . . ?
C17_11 C18_11 C18A_11 119.1(14) . . ?
C18_11 N19_11 O20_11 116.1(15) . . ?
C18_11 N19_11 Fe2 119.9(13) . . ?
O20_11 N19_11 Fe2 123.5(12) . . ?
N19_11 O20_11 B14_11 114.5(11) . . ?
N22_11 O21_11 B7_11 112.1(11) . . ?
C23_11 N22_11 O21_11 116.1(13) . . ?
C23_11 N22_11 Fe2 118.1(10) . . ?
O21_11 N22_11 Fe2 125.8(11) . . ?
N22_11 C23_11 C24_11 113.3(11) . . ?
N22_11 C23_11 C23A_11 124.6(14) . . ?
C24_11 C23_11 C23A_11 121.9(13) . . ?
N25_11 C24_11 C23_11 110.0(12) . . ?
N25_11 C24_11 C24A_11 125.5(13) . . ?
C23_11 C24_11 C24A_11 124.5(11) . . ?
C24_11 N25_11 O26_11 115.4(13) . . ?
C24_11 N25_11 Fe2 119.7(10) . . ?
O26_11 N25_11 Fe2 124.9(9) . . ?
N25_11 O26_11 B14_11 114.1(12) . . ?
C28_11 C27_11 C32_11 114.1(10) . . ?
C28_11 C27_11 B14_11 125.0(11) . . ?
C32_11 C27_11 B14_11 120.8(10) . . ?
N29_11 C28_11 C27_11 124.9(10) . . ?
N29_11 C28_11 H28_11 117.6 . . ?
C27_11 C28_11 H28_11 117.6 . . ?
C30_11 N29_11 C28_11 119.4(10) . . ?
C30_11 N29_11 Pd3_1 116.6(9) . . ?
C28_11 N29_11 Pd3_1 124.0(8) . . ?
N29_11 C30_11 C31_11 121.5(11) . . ?
N29_11 C30_11 H30_11 119.3 . . ?
C31_11 C30_11 H30_11 119.3 . . ?
C30_11 C31_11 C32_11 117.8(10) . . ?
C30_11 C31_11 H31_11 121.1 . . ?
C32_11 C31_11 H31_11 121.1 . . ?
C31_11 C32_11 C27_11 122.4(10) . . ?
C31_11 C32_11 H32_11 118.8 . . ?
C27_11 C32_11 H32_11 118.8 . . ?
C10_11 C10A_11 C10B_11 109.7(13) . . ?
C10_11 C10A_11 H10A_11 109.7 . . ?
C10B_11 C10A_11 H10A_11 109.7 . . ?
C10_11 C10A_11 H10B_11 109.7 . . ?
C10B_11 C10A_11 H10B_11 109.7 . . ?
H10A_11 C10A_11 H10B_11 108.2 . . ?
C11_11 C11A_11 C11B_11 109.1(13) . . ?
C11_11 C11A_11 H11A_11 109.9 . . ?
C11B_11 C11A_11 H11A_11 109.9 . . ?
C11_11 C11A_11 H11B_11 109.9 . . ?
C11B_11 C11A_11 H11B_11 109.9 . . ?
H11A_11 C11A_11 H11B_11 108.3 . . ?
C17_11 C17A_11 C17B_11 111.2(15) . . ?
C17_11 C17A_11 H17A_11 109.4 . . ?
C17B_11 C17A_11 H17A_11 109.4 . . ?
C17_11 C17A_11 H17B_11 109.4 . . ?
C17B_11 C17A_11 H17B_11 109.4 . . ?
H17A_11 C17A_11 H17B_11 108.0 . . ?
C18_11 C18A_11 C18B_11 114.0(14) . . ?
C18_11 C18A_11 H18A_11 108.8 . . ?
C18B_11 C18A_11 H18A_11 108.8 . . ?
C18_11 C18A_11 H18B_11 108.8 . . ?
C18B_11 C18A_11 H18B_11 108.8 . . ?
H18A_11 C18A_11 H18B_11 107.7 . . ?
C23_11 C23A_11 C23B_11 111.8(13) . . ?
C23_11 C23A_11 H23A_11 109.2 . . ?
C23B_11 C23A_11 H23A_11 109.2 . . ?
C23_11 C23A_11 H23B_11 109.2 . . ?
C23B_11 C23A_11 H23B_11 109.2 . . ?
H23A_11 C23A_11 H23B_11 107.9 . . ?
C24B_11 C24A_11 C24_11 112.7(13) . . ?
C24B_11 C24A_11 H24A_11 109.1 . . ?
C24_11 C24A_11 H24A_11 109.1 . . ?
C24B_11 C24A_11 H24B_11 109.1 . . ?
C24_11 C24A_11 H24B_11 109.1 . . ?
H24A_11 C24A_11 H24B_11 107.8 . . ?
C11B_11 C10B_11 C10A_11 112.5(15) . . ?
C11B_11 C10B_11 H10C_11 109.1 . . ?
C10A_11 C10B_11 H10C_11 109.1 . . ?
C11B_11 C10B_11 H10D_11 109.1 . . ?
C10A_11 C10B_11 H10D_11 109.1 . . ?
H10C_11 C10B_11 H10D_11 107.8 . . ?
C10B_11 C11B_11 C11A_11 109.7(14) . . ?
C10B_11 C11B_11 H11C_11 109.7 . . ?
C11A_11 C11B_11 H11C_11 109.7 . . ?
C10B_11 C11B_11 H11D_11 109.7 . . ?
C11A_11 C11B_11 H11D_11 109.7 . . ?
H11C_11 C11B_11 H11D_11 108.2 . . ?
C17A_11 C17B_11 C18B_11 108.5(16) . . ?
C17A_11 C17B_11 H17C_11 110.0 . . ?
C18B_11 C17B_11 H17C_11 110.0 . . ?
C17A_11 C17B_11 H17D_11 110.0 . . ?
C18B_11 C17B_11 H17D_11 110.0 . . ?
H17C_11 C17B_11 H17D_11 108.4 . . ?
C18A_11 C18B_11 C17B_11 111.9(19) . . ?
C18A_11 C18B_11 H18C_11 109.2 . . ?
C17B_11 C18B_11 H18C_11 109.2 . . ?
C18A_11 C18B_11 H18D_11 109.2 . . ?
C17B_11 C18B_11 H18D_11 109.2 . . ?
H18C_11 C18B_11 H18D_11 107.9 . . ?
C24B_11 C23B_11 C23A_11 119.6(16) . . ?
C24B_11 C23B_11 H23C_11 107.4 . . ?
C23A_11 C23B_11 H23C_11 107.4 . . ?
C24B_11 C23B_11 H23D_11 107.4 . . ?
C23A_11 C23B_11 H23D_11 107.4 . . ?
H23C_11 C23B_11 H23D_11 106.9 . . ?
C24A_11 C24B_11 C23B_11 117.6(14) . . ?
C24A_11 C24B_11 H24C_11 107.9 . . ?
C23B_11 C24B_11 H24C_11 107.9 . . ?
C24A_11 C24B_11 H24D_11 107.9 . . ?
C23B_11 C24B_11 H24D_11 107.9 . . ?
H24C_11 C24B_11 H24D_11 107.2 . . ?
C2_12 C1_12 C6_12 113.8(10) . . ?
C2_12 C1_12 B7_12 123.7(13) . . ?
C6_12 C1_12 B7_12 122.5(12) . . ?
N3_12 C2_12 C1_12 126.0(11) . . ?
N3_12 C2_12 H2_12 117.0 . . ?
C1_12 C2_12 H2_12 117.0 . . ?
C2_12 N3_12 C4_12 117.8(10) . . ?
C2_12 N3_12 Pd3_1 121.3(9) . . ?
C4_12 N3_12 Pd3_1 120.6(10) . . ?
N3_12 C4_12 C5_12 122.4(11) . . ?
N3_12 C4_12 H4_12 118.8 . . ?
C5_12 C4_12 H4_12 118.8 . . ?
C6_12 C5_12 C4_12 117.9(11) . . ?
C6_12 C5_12 H5_12 121.0 . . ?
C4_12 C5_12 H5_12 121.0 . . ?
C5_12 C6_12 C1_12 122.1(11) . . ?
C5_12 C6_12 H6_12 119.0 . . ?
C1_12 C6_12 H6_12 119.0 . . ?
O15_12 B7_12 O8_12 111.1(16) . . ?
O15_12 B7_12 O21_12 111.2(16) . . ?
O8_12 B7_12 O21_12 114.1(17) . . ?
O15_12 B7_12 C1_12 107.7(14) . . ?
O8_12 B7_12 C1_12 106.0(14) . . ?
O21_12 B7_12 C1_12 106.3(14) . . ?
N9_12 O8_12 B7_12 107.7(14) . . ?
C10_12 N9_12 O8_12 116.3(18) . . ?
C10_12 N9_12 Fe3 115.1(15) . . ?
O8_12 N9_12 Fe3 128.6(14) . . ?
N9_12 C10_12 C11_12 116.4(17) . . ?
N9_12 C10_12 C10A_12 124.9(18) . . ?
C11_12 C10_12 C10A_12 118.6(15) . . ?
N12_12 C11_12 C10_12 110.2(17) . . ?
N12_12 C11_12 C11A_12 126.4(19) . . ?
C10_12 C11_12 C11A_12 123.3(16) . . ?
C11_12 N12_12 O13_12 121(2) . . ?
C11_12 N12_12 Fe3 118.3(16) . . ?
O13_12 N12_12 Fe3 120.8(15) . . ?
N12_12 O13_12 B14_12 114.7(17) . . ?
O13_12 B14_12 O26_12 110.5(17) . . ?
O13_12 B14_12 O20_12 111.8(16) . . ?
O26_12 B14_12 O20_12 110.0(16) . . ?
O13_12 B14_12 C27_12 104.4(14) . . ?
O26_12 B14_12 C27_12 111.3(15) . . ?
O20_12 B14_12 C27_12 108.8(14) . . ?
N16_12 O15_12 B7_12 107.7(14) . . ?
C17_12 N16_12 O15_12 111.0(17) . . ?
C17_12 N16_12 Fe3 120.8(15) . . ?
O15_12 N16_12 Fe3 128.1(12) . . ?
N16_12 C17_12 C18_12 109.3(16) . . ?
N16_12 C17_12 C17A_12 131.5(18) . . ?
C18_12 C17_12 C17A_12 119.1(15) . . ?
N19_12 C18_12 C17_12 111.0(16) . . ?
N19_12 C18_12 C18A_12 126.9(17) . . ?
C17_12 C18_12 C18A_12 122.0(15) . . ?
C18_12 N19_12 O20_12 114.6(17) . . ?
C18_12 N19_12 Fe3 119.4(15) . . ?
O20_12 N19_12 Fe3 124.3(13) . . ?
N19_12 O20_12 B14_12 111.0(14) . . ?
N22_12 O21_12 B7_12 113.2(15) . . ?
C23_12 N22_12 O21_12 119.1(18) . . ?
C23_12 N22_12 Fe3 118.3(14) . . ?
O21_12 N22_12 Fe3 122.1(12) . . ?
N22_12 C23_12 C23A_12 129.8(17) . . ?
N22_12 C23_12 C24_12 110.6(15) . . ?
C23A_12 C23_12 C24_12 119.6(14) . . ?
N25_12 C24_12 C24A_12 130.3(17) . . ?
N25_12 C24_12 C23_12 107.6(15) . . ?
C24A_12 C24_12 C23_12 122.0(14) . . ?
C24_12 N25_12 O26_12 110.2(16) . . ?
C24_12 N25_12 Fe3 125.6(15) . . ?
O26_12 N25_12 Fe3 124.1(12) . . ?
N25_12 O26_12 B14_12 111.7(14) . . ?
C28_12 C27_12 C32_12 115.3(11) . . ?
C28_12 C27_12 B14_12 123.0(13) . . ?
C32_12 C27_12 B14_12 121.6(12) . . ?
N29_12 C28_12 C27_12 124.2(12) . . ?
N29_12 C28_12 H28_12 117.9 . . ?
C27_12 C28_12 H28_12 117.9 . . ?
C28_12 N29_12 C30_12 118.5(11) . . ?
C28_12 N29_12 Pd4_1 121.7(11) . . ?
C30_12 N29_12 Pd4_1 119.2(12) . . ?
N29_12 C30_12 C31_12 123.5(12) . . ?
N29_12 C30_12 H30_12 118.2 . . ?
C31_12 C30_12 H30_12 118.2 . . ?
C30_12 C31_12 C32_12 116.3(11) . . ?
C30_12 C31_12 H31_12 121.9 . . ?
C32_12 C31_12 H31_12 121.9 . . ?
C31_12 C32_12 C27_12 122.1(11) . . ?
C31_12 C32_12 H32_12 119.0 . . ?
C27_12 C32_12 H32_12 119.0 . . ?
C10_12 C10A_12 C10B_12 112.9(16) . . ?
C10_12 C10A_12 H10A_12 109.0 . . ?
C10B_12 C10A_12 H10A_12 109.0 . . ?
C10_12 C10A_12 H10B_12 109.0 . . ?
C10B_12 C10A_12 H10B_12 109.0 . . ?
H10A_12 C10A_12 H10B_12 107.8 . . ?
C11_12 C11A_12 C11B_12 114.5(16) . . ?
C11_12 C11A_12 H11A_12 108.6 . . ?
C11B_12 C11A_12 H11A_12 108.6 . . ?
C11_12 C11A_12 H11B_12 108.6 . . ?
C11B_12 C11A_12 H11B_12 108.6 . . ?
H11A_12 C11A_12 H11B_12 107.6 . . ?
C17_12 C17A_12 C17B_12 111.6(15) . . ?
C17_12 C17A_12 H17A_12 109.3 . . ?
C17B_12 C17A_12 H17A_12 109.3 . . ?
C17_12 C17A_12 H17B_12 109.3 . . ?
C17B_12 C17A_12 H17B_12 109.3 . . ?
H17A_12 C17A_12 H17B_12 108.0 . . ?
C18_12 C18A_12 C18B_12 111.4(15) . . ?
C18_12 C18A_12 H18A_12 109.3 . . ?
C18B_12 C18A_12 H18A_12 109.3 . . ?
C18_12 C18A_12 H18B_12 109.3 . . ?
C18B_12 C18A_12 H18B_12 109.3 . . ?
H18A_12 C18A_12 H18B_12 108.0 . . ?
C23_12 C23A_12 C23B_12 110.8(15) . . ?
C23_12 C23A_12 H23A_12 109.5 . . ?
C23B_12 C23A_12 H23A_12 109.5 . . ?
C23_12 C23A_12 H23B_12 109.5 . . ?
C23B_12 C23A_12 H23B_12 109.5 . . ?
H23A_12 C23A_12 H23B_12 108.1 . . ?
C24_12 C24A_12 C24B_12 110.8(15) . . ?
C24_12 C24A_12 H24A_12 109.5 . . ?
C24B_12 C24A_12 H24A_12 109.5 . . ?
C24_12 C24A_12 H24B_12 109.5 . . ?
C24B_12 C24A_12 H24B_12 109.5 . . ?
H24A_12 C24A_12 H24B_12 108.1 . . ?
C10A_12 C10B_12 C11B_12 114.5(19) . . ?
C10A_12 C10B_12 H10C_12 108.6 . . ?
C11B_12 C10B_12 H10C_12 108.6 . . ?
C10A_12 C10B_12 H10D_12 108.6 . . ?
C11B_12 C10B_12 H10D_12 108.6 . . ?
H10C_12 C10B_12 H10D_12 107.6 . . ?
C10B_12 C11B_12 C11A_12 109.3(18) . . ?
C10B_12 C11B_12 H11C_12 109.8 . . ?
C11A_12 C11B_12 H11C_12 109.8 . . ?
C10B_12 C11B_12 H11D_12 109.8 . . ?
C11A_12 C11B_12 H11D_12 109.8 . . ?
H11C_12 C11B_12 H11D_12 108.3 . . ?
C17A_12 C17B_12 C18B_12 112.8(17) . . ?
C17A_12 C17B_12 H17C_12 109.0 . . ?
C18B_12 C17B_12 H17C_12 109.0 . . ?
C17A_12 C17B_12 H17D_12 109.0 . . ?
C18B_12 C17B_12 H17D_12 109.0 . . ?
H17C_12 C17B_12 H17D_12 107.8 . . ?
C17B_12 C18B_12 C18A_12 104.2(17) . . ?
C17B_12 C18B_12 H18C_12 110.9 . . ?
C18A_12 C18B_12 H18C_12 110.9 . . ?
C17B_12 C18B_12 H18D_12 110.9 . . ?
C18A_12 C18B_12 H18D_12 110.9 . . ?
H18C_12 C18B_12 H18D_12 108.9 . . ?
C24B_12 C23B_12 C23A_12 108.7(19) . . ?
C24B_12 C23B_12 H23C_12 110.0 . . ?
C23A_12 C23B_12 H23C_12 110.0 . . ?
C24B_12 C23B_12 H23D_12 110.0 . . ?
C23A_12 C23B_12 H23D_12 110.0 . . ?
H23C_12 C23B_12 H23D_12 108.3 . . ?
C24A_12 C24B_12 C23B_12 108.3(19) . . ?
C24A_12 C24B_12 H24C_12 110.0 . . ?
C23B_12 C24B_12 H24C_12 110.0 . . ?
C24A_12 C24B_12 H24D_12 110.0 . . ?
C23B_12 C24B_12 H24D_12 110.0 . . ?
H24C_12 C24B_12 H24D_12 108.4 . . ?
C2_13 C1_13 C6_13 114.9(10) . . ?
C2_13 C1_13 B7_13 122.4(12) . . ?
C6_13 C1_13 B7_13 122.7(11) . . ?
N3_13 C2_13 C1_13 125.2(11) . . ?
N3_13 C2_13 H2_13 117.4 . . ?
C1_13 C2_13 H2_13 117.4 . . ?
C4_13 N3_13 C2_13 117.8(10) . . ?
C4_13 N3_13 Pd4_1 118.1(10) . . ?
C2_13 N3_13 Pd4_1 123.9(10) . . ?
N3_13 C4_13 C5_13 122.8(11) . . ?
N3_13 C4_13 H4_13 118.6 . . ?
C5_13 C4_13 H4_13 118.6 . . ?
C6_13 C5_13 C4_13 117.8(11) . . ?
C6_13 C5_13 H5_13 121.1 . . ?
C4_13 C5_13 H5_13 121.1 . . ?
C5_13 C6_13 C1_13 121.4(11) . . ?
C5_13 C6_13 H6_13 119.3 . . ?
C1_13 C6_13 H6_13 119.3 . . ?
O21_13 B7_13 O8_13 113.8(17) . . ?
O21_13 B7_13 O15_13 112.5(15) . . ?
O8_13 B7_13 O15_13 105.3(15) . . ?
O21_13 B7_13 C1_13 109.9(13) . . ?
O8_13 B7_13 C1_13 105.4(13) . . ?
O15_13 B7_13 C1_13 109.7(13) . . ?
N9_13 O8_13 B7_13 111.5(15) . . ?
C10_13 N9_13 O8_13 117.9(18) . . ?
C10_13 N9_13 Fe4 111.5(15) . . ?
O8_13 N9_13 Fe4 125.3(14) . . ?
N9_13 C10_13 C10A_13 127.6(18) . . ?
N9_13 C10_13 C11_13 114.9(17) . . ?
C10A_13 C10_13 C11_13 117.3(16) . . ?
N12_13 C11_13 C11A_13 121.7(17) . . ?
N12_13 C11_13 C10_13 109.5(16) . . ?
C11A_13 C11_13 C10_13 128.8(16) . . ?
C11_13 N12_13 O13_13 113.3(17) . . ?
C11_13 N12_13 Fe4 116.9(14) . . ?
O13_13 N12_13 Fe4 129.7(14) . . ?
N12_13 O13_13 B14_13 106.7(14) . . ?
O20_13 B14_13 O26_13 108.8(14) . . ?
O20_13 B14_13 O13_13 119.0(17) . . ?
O26_13 B14_13 O13_13 102.8(15) . . ?
O20_13 B14_13 C27_13 111.3(13) . . ?
O26_13 B14_13 C27_13 108.5(13) . . ?
O13_13 B14_13 C27_13 105.6(13) . . ?
N16_13 O15_13 B7_13 111.1(13) . . ?
C17_13 N16_13 O15_13 116.9(14) . . ?
C17_13 N16_13 Fe4 117.0(11) . . ?
O15_13 N16_13 Fe4 125.8(11) . . ?
N16_13 C17_13 C17A_13 125.1(14) . . ?
N16_13 C17_13 C18_13 111.1(13) . . ?
C17A_13 C17_13 C18_13 123.8(13) . . ?
N19_13 C18_13 C18A_13 126.1(15) . . ?
N19_13 C18_13 C17_13 113.2(13) . . ?
C18A_13 C18_13 C17_13 120.7(13) . . ?
C18_13 N19_13 O20_13 117.6(15) . . ?
C18_13 N19_13 Fe4 118.4(12) . . ?
O20_13 N19_13 Fe4 123.9(12) . . ?
N19_13 O20_13 B14_13 113.3(12) . . ?
N22_13 O21_13 B7_13 113.3(12) . . ?
C23_13 N22_13 O21_13 118.8(14) . . ?
C23_13 N22_13 Fe4 119.6(11) . . ?
O21_13 N22_13 Fe4 121.6(11) . . ?
N22_13 C23_13 C24_13 110.2(13) . . ?
N22_13 C23_13 C23A_13 124.1(15) . . ?
C24_13 C23_13 C23A_13 125.6(13) . . ?
N25_13 C24_13 C23_13 114.5(13) . . ?
N25_13 C24_13 C24A_13 126.5(14) . . ?
C23_13 C24_13 C24A_13 118.9(13) . . ?
C24_13 N25_13 O26_13 117.0(15) . . ?
C24_13 N25_13 Fe4 115.9(11) . . ?
O26_13 N25_13 Fe4 126.5(12) . . ?
N25_13 O26_13 B14_13 110.6(13) . . ?
C28_13 C27_13 C32_13 115.5(10) . . ?
C28_13 C27_13 B14_13 124.5(12) . . ?
C32_13 C27_13 B14_13 119.9(11) . . ?
N29_13 C28_13 C27_13 125.1(11) . . ?
N29_13 C28_13 H28_13 117.4 . . ?
C27_13 C28_13 H28_13 117.4 . . ?
C30_13 N29_13 C28_13 117.3(10) . . ?
C30_13 N29_13 Pd1_1 117.7(9) . . ?
C28_13 N29_13 Pd1_1 124.8(9) . . ?
N29_13 C30_13 C31_13 123.5(11) . . ?
N29_13 C30_13 H30_13 118.2 . . ?
C31_13 C30_13 H30_13 118.2 . . ?
C30_13 C31_13 C32_13 118.0(11) . . ?
C30_13 C31_13 H31_13 121.0 . . ?
C32_13 C31_13 H31_13 121.0 . . ?
C31_13 C32_13 C27_13 120.4(11) . . ?
C31_13 C32_13 H32_13 119.8 . . ?
C27_13 C32_13 H32_13 119.8 . . ?
C10_13 C10A_13 C10B_13 112.1(16) . . ?
C10_13 C10A_13 H10A_13 109.2 . . ?
C10B_13 C10A_13 H10A_13 109.1 . . ?
C10_13 C10A_13 H10B_13 109.2 . . ?
C10B_13 C10A_13 H10B_13 109.2 . . ?
H10A_13 C10A_13 H10B_13 107.9 . . ?
C11_13 C11A_13 C11B_13 111.3(16) . . ?
C11_13 C11A_13 H11A_13 109.4 . . ?
C11B_13 C11A_13 H11A_13 109.3 . . ?
C11_13 C11A_13 H11B_13 109.4 . . ?
C11B_13 C11A_13 H11B_13 109.4 . . ?
H11A_13 C11A_13 H11B_13 108.0 . . ?
C17_13 C17A_13 C17B_13 108.5(13) . . ?
C17_13 C17A_13 H17A_13 110.0 . . ?
C17B_13 C17A_13 H17A_13 110.0 . . ?
C17_13 C17A_13 H17B_13 110.0 . . ?
C17B_13 C17A_13 H17B_13 110.0 . . ?
H17A_13 C17A_13 H17B_13 108.4 . . ?
C18_13 C18A_13 C18B_13 108.1(14) . . ?
C18_13 C18A_13 H18A_13 110.1 . . ?
C18B_13 C18A_13 H18A_13 110.1 . . ?
C18_13 C18A_13 H18B_13 110.1 . . ?
C18B_13 C18A_13 H18B_13 110.1 . . ?
H18A_13 C18A_13 H18B_13 108.4 . . ?
C23_13 C23A_13 C23B_13 107.2(12) . . ?
C23_13 C23A_13 H23A_13 110.3 . . ?
C23B_13 C23A_13 H23A_13 110.3 . . ?
C23_13 C23A_13 H23B_13 110.3 . . ?
C23B_13 C23A_13 H23B_13 110.3 . . ?
H23A_13 C23A_13 H23B_13 108.5 . . ?
C24_13 C24A_13 C24B_13 112.0(13) . . ?
C24_13 C24A_13 H24A_13 109.2 . . ?
C24B_13 C24A_13 H24A_13 109.2 . . ?
C24_13 C24A_13 H24B_13 109.2 . . ?
C24B_13 C24A_13 H24B_13 109.2 . . ?
H24A_13 C24A_13 H24B_13 107.9 . . ?
C10A_13 C10B_13 C11B_13 126(2) . . ?
C10A_13 C10B_13 H10C_13 105.8 . . ?
C11B_13 C10B_13 H10C_13 105.8 . . ?
C10A_13 C10B_13 H10D_13 105.7 . . ?
C11B_13 C10B_13 H10D_13 105.7 . . ?
H10C_13 C10B_13 H10D_13 106.2 . . ?
C11A_13 C11B_13 C10B_13 119.6(18) . . ?
C11A_13 C11B_13 H11C_13 107.4 . . ?
C10B_13 C11B_13 H11C_13 107.5 . . ?
C11A_13 C11B_13 H11D_13 107.4 . . ?
C10B_13 C11B_13 H11D_13 107.4 . . ?
H11C_13 C11B_13 H11D_13 107.0 . . ?
C18B_13 C17B_13 C17A_13 111.2(17) . . ?
C18B_13 C17B_13 H17C_13 109.4 . . ?
C17A_13 C17B_13 H17C_13 109.4 . . ?
C18B_13 C17B_13 H17D_13 109.4 . . ?
C17A_13 C17B_13 H17D_13 109.4 . . ?
H17C_13 C17B_13 H17D_13 108.0 . . ?
C17B_13 C18B_13 C18A_13 108.4(17) . . ?
C17B_13 C18B_13 H18C_13 110.0 . . ?
C18A_13 C18B_13 H18C_13 110.0 . . ?
C17B_13 C18B_13 H18D_13 110.0 . . ?
C18A_13 C18B_13 H18D_13 110.0 . . ?
H18C_13 C18B_13 H18D_13 108.4 . . ?
C24B_13 C23B_13 C23A_13 109.1(16) . . ?
C24B_13 C23B_13 H23C_13 109.9 . . ?
C23A_13 C23B_13 H23C_13 109.9 . . ?
C24B_13 C23B_13 H23D_13 109.9 . . ?
C23A_13 C23B_13 H23D_13 109.9 . . ?
H23C_13 C23B_13 H23D_13 108.3 . . ?
C23B_13 C24B_13 C24A_13 117.1(17) . . ?
C23B_13 C24B_13 H24C_13 108.0 . . ?
C24A_13 C24B_13 H24C_13 108.0 . . ?
C23B_13 C24B_13 H24D_13 108.0 . . ?
C24A_13 C24B_13 H24D_13 108.0 . . ?
H24C_13 C24B_13 H24D_13 107.3 . . ?
C2_14 C1_14 C6_14 115.0(9) . . ?
C2_14 C1_14 B7_14 123.5(10) . . ?
C6_14 C1_14 B7_14 121.4(9) . . ?
N3_14 C2_14 C1_14 124.3(10) . . ?
N3_14 C2_14 H2_14 117.9 . . ?
C1_14 C2_14 H2_14 117.9 . . ?
C4_14 N3_14 C2_14 118.9(9) . . ?
C4_14 N3_14 Pd1_1 116.4(8) . . ?
C2_14 N3_14 Pd1_1 124.6(8) . . ?
N3_14 C4_14 C5_14 123.1(10) . . ?
N3_14 C4_14 H4_14 118.5 . . ?
C5_14 C4_14 H4_14 118.5 . . ?
C4_14 C5_14 C6_14 116.7(10) . . ?
C4_14 C5_14 H5_14 121.6 . . ?
C6_14 C5_14 H5_14 121.6 . . ?
C5_14 C6_14 C1_14 121.9(10) . . ?
C5_14 C6_14 H6_14 119.1 . . ?
C1_14 C6_14 H6_14 119.1 . . ?
O21_14 B7_14 O8_14 111.5(13) . . ?
O21_14 B7_14 O15_14 111.0(14) . . ?
O8_14 B7_14 O15_14 110.6(13) . . ?
O21_14 B7_14 C1_14 114.0(11) . . ?
O8_14 B7_14 C1_14 106.2(11) . . ?
O15_14 B7_14 C1_14 103.1(11) . . ?
N9_14 O8_14 B7_14 112.0(11) . . ?
C10_14 N9_14 O8_14 113.6(13) . . ?
C10_14 N9_14 Fe5 121.5(10) . . ?
O8_14 N9_14 Fe5 124.7(10) . . ?
N9_14 C10_14 C11_14 110.6(12) . . ?
N9_14 C10_14 C10A_14 126.7(13) . . ?
C11_14 C10_14 C10A_14 122.7(12) . . ?
N12_14 C11_14 C10_14 110.9(11) . . ?
N12_14 C11_14 C11A_14 125.6(13) . . ?
C10_14 C11_14 C11A_14 123.4(12) . . ?
C11_14 N12_14 O13_14 115.8(12) . . ?
C11_14 N12_14 Fe5 119.1(10) . . ?
O13_14 N12_14 Fe5 124.5(10) . . ?
N12_14 O13_14 B14_14 112.0(10) . . ?
O26_14 B14_14 O13_14 111.8(12) . . ?
O26_14 B14_14 O20_14 111.2(12) . . ?
O13_14 B14_14 O20_14 107.0(12) . . ?
O26_14 B14_14 C27_14 111.7(11) . . ?
O13_14 B14_14 C27_14 105.8(10) . . ?
O20_14 B14_14 C27_14 109.1(10) . . ?
N16_14 O15_14 B7_14 110.5(10) . . ?
C17_14 N16_14 O15_14 115.3(12) . . ?
C17_14 N16_14 Fe5 120.1(9) . . ?
O15_14 N16_14 Fe5 124.4(9) . . ?
N16_14 C17_14 C18_14 110.2(11) . . ?
N16_14 C17_14 C17A_14 126.7(13) . . ?
C18_14 C17_14 C17A_14 123.0(11) . . ?
N19_14 C18_14 C17_14 112.4(11) . . ?
N19_14 C18_14 C18A_14 126.5(12) . . ?
C17_14 C18_14 C18A_14 121.2(11) . . ?
C18_14 N19_14 O20_14 117.5(11) . . ?
C18_14 N19_14 Fe5 118.9(9) . . ?
O20_14 N19_14 Fe5 123.5(8) . . ?
N19_14 O20_14 B14_14 113.5(9) . . ?
N22_14 O21_14 B7_14 111.0(10) . . ?
C23_14 N22_14 O21_14 115.9(11) . . ?
C23_14 N22_14 Fe5 118.3(9) . . ?
O21_14 N22_14 Fe5 125.7(9) . . ?
N22_14 C23_14 C24_14 111.5(10) . . ?
N22_14 C23_14 C23A_14 127.3(12) . . ?
C24_14 C23_14 C23A_14 121.2(11) . . ?
N25_14 C24_14 C23_14 111.5(10) . . ?
N25_14 C24_14 C24A_14 127.1(11) . . ?
C23_14 C24_14 C24A_14 121.4(10) . . ?
C24_14 N25_14 O26_14 115.3(11) . . ?
C24_14 N25_14 Fe5 119.4(9) . . ?
O26_14 N25_14 Fe5 125.4(8) . . ?
N25_14 O26_14 B14_14 111.6(10) . . ?
C28_14 C27_14 C32_14 116.8(9) . . ?
C28_14 C27_14 B14_14 122.7(10) . . ?
C32_14 C27_14 B14_14 120.5(9) . . ?
N29_14 C28_14 C27_14 124.8(9) . . ?
N29_14 C28_14 H28_14 117.6 . . ?
C27_14 C28_14 H28_14 117.6 . . ?
C30_14 N29_14 C28_14 117.1(9) . . ?
C30_14 N29_14 Pd5_1 118.0(8) . . ?
C28_14 N29_14 Pd5_1 124.8(7) . . ?
N29_14 C30_14 C31_14 123.2(10) . . ?
N29_14 C30_14 H30_14 118.4 . . ?
C31_14 C30_14 H30_14 118.4 . . ?
C30_14 C31_14 C32_14 119.5(9) . . ?
C30_14 C31_14 H31_14 120.2 . . ?
C32_14 C31_14 H31_14 120.2 . . ?
C31_14 C32_14 C27_14 118.6(9) . . ?
C31_14 C32_14 H32_14 120.7 . . ?
C27_14 C32_14 H32_14 120.7 . . ?
C10_14 C10A_14 C10B_14 110.7(12) . . ?
C10_14 C10A_14 H10A_14 109.5 . . ?
C10B_14 C10A_14 H10A_14 109.5 . . ?
C10_14 C10A_14 H10B_14 109.5 . . ?
C10B_14 C10A_14 H10B_14 109.5 . . ?
H10A_14 C10A_14 H10B_14 108.1 . . ?
C11_14 C11A_14 C11B_14 108.6(11) . . ?
C11_14 C11A_14 H11A_14 110.0 . . ?
C11B_14 C11A_14 H11A_14 110.0 . . ?
C11_14 C11A_14 H11B_14 110.0 . . ?
C11B_14 C11A_14 H11B_14 110.0 . . ?
H11A_14 C11A_14 H11B_14 108.3 . . ?
C17_14 C17A_14 C17B_14 110.2(12) . . ?
C17_14 C17A_14 H17A_14 109.6 . . ?
C17B_14 C17A_14 H17A_14 109.6 . . ?
C17_14 C17A_14 H17B_14 109.6 . . ?
C17B_14 C17A_14 H17B_14 109.6 . . ?
H17A_14 C17A_14 H17B_14 108.1 . . ?
C18_14 C18A_14 C18B_14 112.7(12) . . ?
C18_14 C18A_14 H18A_14 109.1 . . ?
C18B_14 C18A_14 H18A_14 109.1 . . ?
C18_14 C18A_14 H18B_14 109.1 . . ?
C18B_14 C18A_14 H18B_14 109.1 . . ?
H18A_14 C18A_14 H18B_14 107.8 . . ?
C23_14 C23A_14 C23B_14 113.0(11) . . ?
C23_14 C23A_14 H23A_14 109.0 . . ?
C23B_14 C23A_14 H23A_14 109.0 . . ?
C23_14 C23A_14 H23B_14 109.0 . . ?
C23B_14 C23A_14 H23B_14 109.0 . . ?
H23A_14 C23A_14 H23B_14 107.8 . . ?
C24_14 C24A_14 C24B_14 112.5(11) . . ?
C24_14 C24A_14 H24A_14 109.1 . . ?
C24B_14 C24A_14 H24A_14 109.1 . . ?
C24_14 C24A_14 H24B_14 109.1 . . ?
C24B_14 C24A_14 H24B_14 109.1 . . ?
H24A_14 C24A_14 H24B_14 107.8 . . ?
C10A_14 C10B_14 C11B_14 112.7(13) . . ?
C10A_14 C10B_14 H10C_14 109.0 . . ?
C11B_14 C10B_14 H10C_14 109.0 . . ?
C10A_14 C10B_14 H10D_14 109.0 . . ?
C11B_14 C10B_14 H10D_14 109.0 . . ?
H10C_14 C10B_14 H10D_14 107.8 . . ?
C10B_14 C11B_14 C11A_14 113.6(13) . . ?
C10B_14 C11B_14 H11C_14 108.9 . . ?
C11A_14 C11B_14 H11C_14 108.9 . . ?
C10B_14 C11B_14 H11D_14 108.9 . . ?
C11A_14 C11B_14 H11D_14 108.9 . . ?
H11C_14 C11B_14 H11D_14 107.7 . . ?
C18B_14 C17B_14 C17A_14 117.0(14) . . ?
C18B_14 C17B_14 H17C_14 108.0 . . ?
C17A_14 C17B_14 H17C_14 108.0 . . ?
C18B_14 C17B_14 H17D_14 108.0 . . ?
C17A_14 C17B_14 H17D_14 108.0 . . ?
H17C_14 C17B_14 H17D_14 107.3 . . ?
C17B_14 C18B_14 C18A_14 111.5(14) . . ?
C17B_14 C18B_14 H18C_14 109.3 . . ?
C18A_14 C18B_14 H18C_14 109.3 . . ?
C17B_14 C18B_14 H18D_14 109.3 . . ?
C18A_14 C18B_14 H18D_14 109.3 . . ?
H18C_14 C18B_14 H18D_14 108.0 . . ?
C24B_14 C23B_14 C23A_14 111.6(14) . . ?
C24B_14 C23B_14 H23C_14 109.3 . . ?
C23A_14 C23B_14 H23C_14 109.3 . . ?
C24B_14 C23B_14 H23D_14 109.3 . . ?
C23A_14 C23B_14 H23D_14 109.3 . . ?
H23C_14 C23B_14 H23D_14 108.0 . . ?
C23B_14 C24B_14 C24A_14 113.0(13) . . ?
C23B_14 C24B_14 H24C_14 109.0 . . ?
C24A_14 C24B_14 H24C_14 109.0 . . ?
C23B_14 C24B_14 H24D_14 109.0 . . ?
C24A_14 C24B_14 H24D_14 109.0 . . ?
H24C_14 C24B_14 H24D_14 107.8 . . ?
C2_15 C1_15 C6_15 114.8(10) . . ?
C2_15 C1_15 B7_15 123.8(12) . . ?
C6_15 C1_15 B7_15 121.2(11) . . ?
N3_15 C2_15 C1_15 124.5(11) . . ?
N3_15 C2_15 H2_15 117.8 . . ?
C1_15 C2_15 H2_15 117.8 . . ?
C2_15 N3_15 C4_15 119.5(10) . . ?
C2_15 N3_15 Pd5_1 122.8(9) . . ?
C4_15 N3_15 Pd5_1 117.6(9) . . ?
N3_15 C4_15 C5_15 121.7(11) . . ?
N3_15 C4_15 H4_15 119.1 . . ?
C5_15 C4_15 H4_15 119.1 . . ?
C6_15 C5_15 C4_15 117.2(10) . . ?
C6_15 C5_15 H5_15 121.4 . . ?
C4_15 C5_15 H5_15 121.4 . . ?
C5_15 C6_15 C1_15 122.2(11) . . ?
C5_15 C6_15 H6_15 118.9 . . ?
C1_15 C6_15 H6_15 118.9 . . ?
O21_15 B7_15 O15_15 110.0(17) . . ?
O21_15 B7_15 O8_15 114.0(16) . . ?
O15_15 B7_15 O8_15 104.0(15) . . ?
O21_15 B7_15 C1_15 112.8(14) . . ?
O15_15 B7_15 C1_15 106.7(13) . . ?
O8_15 B7_15 C1_15 108.8(13) . . ?
N9_15 O8_15 B7_15 111.3(13) . . ?
C10_15 N9_15 O8_15 115.1(15) . . ?
C10_15 N9_15 Fe12 120.5(13) . . ?
O8_15 N9_15 Fe12 124.1(12) . . ?
N9_15 C10_15 C11_15 110.6(14) . . ?
N9_15 C10_15 C10A_15 127.8(15) . . ?
C11_15 C10_15 C10A_15 121.6(13) . . ?
N12_15 C11_15 C10_15 109.1(14) . . ?
N12_15 C11_15 C11A_15 128.6(16) . . ?
C10_15 C11_15 C11A_15 122.1(14) . . ?
C11_15 N12_15 O13_15 113.3(14) . . ?
C11_15 N12_15 Fe12 122.1(12) . . ?
O13_15 N12_15 Fe12 123.8(11) . . ?
N12_15 O13_15 B14_15 112.8(12) . . ?
O20_15 B14_15 O13_15 109.6(15) . . ?
O20_15 B14_15 O26_15 111.6(15) . . ?
O13_15 B14_15 O26_15 111.0(15) . . ?
O20_15 B14_15 C27_15 105.2(13) . . ?
O13_15 B14_15 C27_15 107.2(13) . . ?
O26_15 B14_15 C27_15 112.0(13) . . ?
N16_15 O15_15 B7_15 110.3(14) . . ?
C17_15 N16_15 O15_15 111.2(17) . . ?
C17_15 N16_15 Fe12 120.8(14) . . ?
O15_15 N16_15 Fe12 127.3(14) . . ?
N16_15 C17_15 C17A_15 130.4(18) . . ?
N16_15 C17_15 C18_15 108.1(16) . . ?
C17A_15 C17_15 C18_15 121.6(15) . . ?
N19_15 C18_15 C18A_15 127.1(18) . . ?
N19_15 C18_15 C17_15 111.5(16) . . ?
C18A_15 C18_15 C17_15 121.4(15) . . ?
C18_15 N19_15 O20_15 113.7(17) . . ?
C18_15 N19_15 Fe12 117.3(14) . . ?
O20_15 N19_15 Fe12 128.4(14) . . ?
N19_15 O20_15 B14_15 110.5(14) . . ?
N22_15 O21_15 B7_15 115.7(13) . . ?
C23_15 N22_15 O21_15 116.4(14) . . ?
C23_15 N22_15 Fe12 119.9(12) . . ?
O21_15 N22_15 Fe12 123.7(11) . . ?
N22_15 C23_15 C23A_15 127.2(15) . . ?
N22_15 C23_15 C24_15 111.6(13) . . ?
C23A_15 C23_15 C24_15 121.2(13) . . ?
N25_15 C24_15 C24A_15 126.7(15) . . ?
N25_15 C24_15 C23_15 111.1(13) . . ?
C24A_15 C24_15 C23_15 122.1(13) . . ?
O26_15 N25_15 C24_15 114.1(14) . . ?
O26_15 N25_15 Fe12 128.0(11) . . ?
C24_15 N25_15 Fe12 117.9(12) . . ?
N25_15 O26_15 B14_15 110.5(12) . . ?
C28_15 C27_15 C32_15 115.2(10) . . ?
C28_15 C27_15 B14_15 124.2(12) . . ?
C32_15 C27_15 B14_15 120.5(11) . . ?
N29_15 C28_15 C27_15 123.1(11) . . ?
N29_15 C28_15 H28_15 118.5 . . ?
C27_15 C28_15 H28_15 118.5 . . ?
C28_15 N29_15 C30_15 120.6(10) . . ?
C28_15 N29_15 Pd3_1 122.4(9) . . ?
C30_15 N29_15 Pd3_1 116.6(9) . . ?
N29_15 C30_15 C31_15 121.4(11) . . ?
N29_15 C30_15 H30_15 119.3 . . ?
C31_15 C30_15 H30_15 119.3 . . ?
C32_15 C31_15 C30_15 117.8(10) . . ?
C32_15 C31_15 H31_15 121.1 . . ?
C30_15 C31_15 H31_15 121.1 . . ?
C31_15 C32_15 C27_15 121.9(11) . . ?
C31_15 C32_15 H32_15 119.0 . . ?
C27_15 C32_15 H32_15 119.0 . . ?
C10_15 C10A_15 C10B_15 113.0(14) . . ?
C10_15 C10A_15 H10A_15 109.0 . . ?
C10B_15 C10A_15 H10A_15 109.0 . . ?
C10_15 C10A_15 H10B_15 109.0 . . ?
C10B_15 C10A_15 H10B_15 109.0 . . ?
H10A_15 C10A_15 H10B_15 107.8 . . ?
C11_15 C11A_15 C11B_15 109.7(14) . . ?
C11_15 C11A_15 H11A_15 109.7 . . ?
C11B_15 C11A_15 H11A_15 109.7 . . ?
C11_15 C11A_15 H11B_15 109.7 . . ?
C11B_15 C11A_15 H11B_15 109.7 . . ?
H11A_15 C11A_15 H11B_15 108.2 . . ?
C17_15 C17A_15 C17B_15 107.8(16) . . ?
C17_15 C17A_15 H17A_15 110.2 . . ?
C17B_15 C17A_15 H17A_15 110.2 . . ?
C17_15 C17A_15 H17B_15 110.2 . . ?
C17B_15 C17A_15 H17B_15 110.2 . . ?
H17A_15 C17A_15 H17B_15 108.5 . . ?
C18_15 C18A_15 C18B_15 113.9(16) . . ?
C18_15 C18A_15 H18A_15 108.8 . . ?
C18B_15 C18A_15 H18A_15 108.8 . . ?
C18_15 C18A_15 H18B_15 108.8 . . ?
C18B_15 C18A_15 H18B_15 108.8 . . ?
H18A_15 C18A_15 H18B_15 107.7 . . ?
C23B_15 C23A_15 C23_15 112.8(14) . . ?
C23B_15 C23A_15 H23A_15 109.0 . . ?
C23_15 C23A_15 H23A_15 109.0 . . ?
C23B_15 C23A_15 H23B_15 109.0 . . ?
C23_15 C23A_15 H23B_15 109.0 . . ?
H23A_15 C23A_15 H23B_15 107.8 . . ?
C24_15 C24A_15 C24B_15 110.9(14) . . ?
C24_15 C24A_15 H24A_15 109.5 . . ?
C24B_15 C24A_15 H24A_15 109.5 . . ?
C24_15 C24A_15 H24B_15 109.5 . . ?
C24B_15 C24A_15 H24B_15 109.5 . . ?
H24A_15 C24A_15 H24B_15 108.1 . . ?
C11B_15 C10B_15 C10A_15 114.4(17) . . ?
C11B_15 C10B_15 H10C_15 108.7 . . ?
C10A_15 C10B_15 H10C_15 108.7 . . ?
C11B_15 C10B_15 H10D_15 108.7 . . ?
C10A_15 C10B_15 H10D_15 108.7 . . ?
H10C_15 C10B_15 H10D_15 107.6 . . ?
C10B_15 C11B_15 C11A_15 110.4(17) . . ?
C10B_15 C11B_15 H11C_15 109.6 . . ?
C11A_15 C11B_15 H11C_15 109.6 . . ?
C10B_15 C11B_15 H11D_15 109.6 . . ?
C11A_15 C11B_15 H11D_15 109.6 . . ?
H11C_15 C11B_15 H11D_15 108.1 . . ?
C18B_15 C17B_15 C17A_15 110.2(19) . . ?
C18B_15 C17B_15 H17C_15 109.6 . . ?
C17A_15 C17B_15 H17C_15 109.6 . . ?
C18B_15 C17B_15 H17D_15 109.6 . . ?
C17A_15 C17B_15 H17D_15 109.6 . . ?
H17C_15 C17B_15 H17D_15 108.1 . . ?
C18A_15 C18B_15 C17B_15 109.7(19) . . ?
C18A_15 C18B_15 H18C_15 109.7 . . ?
C17B_15 C18B_15 H18C_15 109.7 . . ?
C18A_15 C18B_15 H18D_15 109.7 . . ?
C17B_15 C18B_15 H18D_15 109.7 . . ?
H18C_15 C18B_15 H18D_15 108.2 . . ?
C23A_15 C23B_15 C24B_15 122.5(16) . . ?
C23A_15 C23B_15 H23C_15 106.7 . . ?
C24B_15 C23B_15 H23C_15 106.7 . . ?
C23A_15 C23B_15 H23D_15 106.7 . . ?
C24B_15 C23B_15 H23D_15 106.7 . . ?
H23C_15 C23B_15 H23D_15 106.6 . . ?
C23B_15 C24B_15 C24A_15 112.5(17) . . ?
C23B_15 C24B_15 H24C_15 109.1 . . ?
C24A_15 C24B_15 H24C_15 109.1 . . ?
C23B_15 C24B_15 H24D_15 109.1 . . ?
C24A_15 C24B_15 H24D_15 109.1 . . ?
H24C_15 C24B_15 H24D_15 107.8 . . ?
C2_16 C1_16 C6_16 115.3(10) . . ?
C2_16 C1_16 B7_16 123.5(11) . . ?
C6_16 C1_16 B7_16 121.1(10) . . ?
N3_16 C2_16 C1_16 124.8(10) . . ?
N3_16 C2_16 H2_16 117.6 . . ?
C1_16 C2_16 H2_16 117.6 . . ?
C2_16 N3_16 C4_16 118.2(10) . . ?
C2_16 N3_16 Pd3_1 125.3(8) . . ?
C4_16 N3_16 Pd3_1 116.5(9) . . ?
N3_16 C4_16 C5_16 122.6(11) . . ?
N3_16 C4_16 H4_16 118.7 . . ?
C5_16 C4_16 H4_16 118.7 . . ?
C6_16 C5_16 C4_16 117.7(10) . . ?
C6_16 C5_16 H5_16 121.2 . . ?
C4_16 C5_16 H5_16 121.2 . . ?
C5_16 C6_16 C1_16 121.4(10) . . ?
C5_16 C6_16 H6_16 119.3 . . ?
C1_16 C6_16 H6_16 119.3 . . ?
O15_16 B7_16 O8_16 104.7(15) . . ?
O15_16 B7_16 O21_16 110.9(15) . . ?
O8_16 B7_16 O21_16 114.0(16) . . ?
O15_16 B7_16 C1_16 109.9(13) . . ?
O8_16 B7_16 C1_16 105.5(13) . . ?
O21_16 B7_16 C1_16 111.4(12) . . ?
N9_16 O8_16 B7_16 114.6(12) . . ?
C10_16 N9_16 O8_16 118.0(15) . . ?
C10_16 N9_16 Fe6 118.4(11) . . ?
O8_16 N9_16 Fe6 123.1(12) . . ?
N9_16 C10_16 C11_16 112.3(13) . . ?
N9_16 C10_16 C10A_16 125.2(16) . . ?
C11_16 C10_16 C10A_16 122.5(14) . . ?
N12_16 C11_16 C10_16 111.7(14) . . ?
N12_16 C11_16 C11A_16 126.1(15) . . ?
C10_16 C11_16 C11A_16 122.2(14) . . ?
O13_16 N12_16 C11_16 117.5(15) . . ?
O13_16 N12_16 Fe6 122.5(11) . . ?
C11_16 N12_16 Fe6 119.7(11) . . ?
N12_16 O13_16 B14_16 115.4(13) . . ?
O26_16 B14_16 O20_16 112.1(15) . . ?
O26_16 B14_16 O13_16 109.5(14) . . ?
O20_16 B14_16 O13_16 109.9(13) . . ?
O26_16 B14_16 C27_16 112.3(11) . . ?
O20_16 B14_16 C27_16 105.2(11) . . ?
O13_16 B14_16 C27_16 107.6(12) . . ?
N16_16 O15_16 B7_16 115.5(11) . . ?
C17_16 N16_16 O15_16 117.0(13) . . ?
C17_16 N16_16 Fe6 119.5(11) . . ?
O15_16 N16_16 Fe6 123.0(11) . . ?
N16_16 C17_16 C18_16 112.5(12) . . ?
N16_16 C17_16 C17A_16 125.8(14) . . ?
C18_16 C17_16 C17A_16 121.7(13) . . ?
N19_16 C18_16 C17_16 109.0(13) . . ?
N19_16 C18_16 C18A_16 127.3(14) . . ?
C17_16 C18_16 C18A_16 123.7(13) . . ?
C18_16 N19_16 O20_16 114.9(13) . . ?
C18_16 N19_16 Fe6 121.4(11) . . ?
O20_16 N19_16 Fe6 123.6(11) . . ?
N19_16 O20_16 B14_16 112.3(11) . . ?
N22_16 O21_16 B7_16 112.4(11) . . ?
C23_16 N22_16 O21_16 114.1(12) . . ?
C23_16 N22_16 Fe6 120.7(9) . . ?
O21_16 N22_16 Fe6 125.2(9) . . ?
N22_16 C23_16 C24_16 109.6(11) . . ?
N22_16 C23_16 C23A_16 127.5(12) . . ?
C24_16 C23_16 C23A_16 122.9(11) . . ?
N25_16 C24_16 C23_16 112.7(10) . . ?
N25_16 C24_16 C24A_16 125.6(12) . . ?
C23_16 C24_16 C24A_16 121.7(11) . . ?
C24_16 N25_16 O26_16 116.6(11) . . ?
C24_16 N25_16 Fe6 118.1(9) . . ?
O26_16 N25_16 Fe6 125.2(9) . . ?
N25_16 O26_16 B14_16 112.3(9) . . ?
C28_16 C27_16 C32_16 114.1(9) . . ?
C28_16 C27_16 B14_16 125.7(10) . . ?
C32_16 C27_16 B14_16 120.2(9) . . ?
N29_16 C28_16 C27_16 124.5(9) . . ?
N29_16 C28_16 H28_16 117.7 . . ?
C27_16 C28_16 H28_16 117.7 . . ?
C30_16 N29_16 C28_16 119.5(8) . . ?
C30_16 N29_16 Pd6_1 117.9(7) . . ?
C28_16 N29_16 Pd6_1 122.6(7) . . ?
N29_16 C30_16 C31_16 121.5(9) . . ?
N29_16 C30_16 H30_16 119.2 . . ?
C31_16 C30_16 H30_16 119.2 . . ?
C32_16 C31_16 C30_16 117.5(9) . . ?
C32_16 C31_16 H31_16 121.3 . . ?
C30_16 C31_16 H31_16 121.3 . . ?
C31_16 C32_16 C27_16 122.7(9) . . ?
C31_16 C32_16 H32_16 118.6 . . ?
C27_16 C32_16 H32_16 118.6 . . ?
C10_16 C10A_16 C10B_16 108.9(14) . . ?
C10_16 C10A_16 H10A_16 109.9 . . ?
C10B_16 C10A_16 H10A_16 109.9 . . ?
C10_16 C10A_16 H10B_16 109.9 . . ?
C10B_16 C10A_16 H10B_16 109.9 . . ?
H10A_16 C10A_16 H10B_16 108.3 . . ?
C11_16 C11A_16 C11B_16 114.4(14) . . ?
C11_16 C11A_16 H11A_16 108.7 . . ?
C11B_16 C11A_16 H11A_16 108.7 . . ?
C11_16 C11A_16 H11B_16 108.7 . . ?
C11B_16 C11A_16 H11B_16 108.7 . . ?
H11A_16 C11A_16 H11B_16 107.6 . . ?
C17_16 C17A_16 C17B_16 112.5(13) . . ?
C17_16 C17A_16 H17A_16 109.1 . . ?
C17B_16 C17A_16 H17A_16 109.1 . . ?
C17_16 C17A_16 H17B_16 109.1 . . ?
C17B_16 C17A_16 H17B_16 109.1 . . ?
H17A_16 C17A_16 H17B_16 107.8 . . ?
C18_16 C18A_16 C18B_16 114.5(13) . . ?
C18_16 C18A_16 H18A_16 108.6 . . ?
C18B_16 C18A_16 H18A_16 108.6 . . ?
C18_16 C18A_16 H18B_16 108.6 . . ?
C18B_16 C18A_16 H18B_16 108.6 . . ?
H18A_16 C18A_16 H18B_16 107.6 . . ?
C23B_16 C23A_16 C23_16 113.7(11) . . ?
C23B_16 C23A_16 H23A_16 108.8 . . ?
C23_16 C23A_16 H23A_16 108.8 . . ?
C23B_16 C23A_16 H23B_16 108.8 . . ?
C23_16 C23A_16 H23B_16 108.8 . . ?
H23A_16 C23A_16 H23B_16 107.7 . . ?
C24B_16 C24A_16 C24_16 112.5(11) . . ?
C24B_16 C24A_16 H24A_16 109.1 . . ?
C24_16 C24A_16 H24A_16 109.1 . . ?
C24B_16 C24A_16 H24B_16 109.1 . . ?
C24_16 C24A_16 H24B_16 109.1 . . ?
H24A_16 C24A_16 H24B_16 107.8 . . ?
C11B_16 C10B_16 C10A_16 119.4(19) . . ?
C11B_16 C10B_16 H10C_16 107.5 . . ?
C10A_16 C10B_16 H10C_16 107.5 . . ?
C11B_16 C10B_16 H10D_16 107.5 . . ?
C10A_16 C10B_16 H10D_16 107.5 . . ?
H10C_16 C10B_16 H10D_16 107.0 . . ?
C10B_16 C11B_16 C11A_16 111.6(16) . . ?
C10B_16 C11B_16 H11C_16 109.3 . . ?
C11A_16 C11B_16 H11C_16 109.3 . . ?
C10B_16 C11B_16 H11D_16 109.3 . . ?
C11A_16 C11B_16 H11D_16 109.3 . . ?
H11C_16 C11B_16 H11D_16 108.0 . . ?
C18B_16 C17B_16 C17A_16 123.7(17) . . ?
C18B_16 C17B_16 H17C_16 106.4 . . ?
C17A_16 C17B_16 H17C_16 106.4 . . ?
C18B_16 C17B_16 H17D_16 106.4 . . ?
C17A_16 C17B_16 H17D_16 106.4 . . ?
H17C_16 C17B_16 H17D_16 106.5 . . ?
C17B_16 C18B_16 C18A_16 116.9(15) . . ?
C17B_16 C18B_16 H18C_16 108.1 . . ?
C18A_16 C18B_16 H18C_16 108.1 . . ?
C17B_16 C18B_16 H18D_16 108.1 . . ?
C18A_16 C18B_16 H18D_16 108.1 . . ?
H18C_16 C18B_16 H18D_16 107.3 . . ?
C23A_16 C23B_16 C24B_16 119.1(13) . . ?
C23A_16 C23B_16 H23C_16 107.5 . . ?
C24B_16 C23B_16 H23C_16 107.5 . . ?
C23A_16 C23B_16 H23D_16 107.5 . . ?
C24B_16 C23B_16 H23D_16 107.5 . . ?
H23C_16 C23B_16 H23D_16 107.0 . . ?
C24A_16 C24B_16 C23B_16 121.2(14) . . ?
C24A_16 C24B_16 H24C_16 107.0 . . ?
C23B_16 C24B_16 H24C_16 107.0 . . ?
C24A_16 C24B_16 H24D_16 107.0 . . ?
C23B_16 C24B_16 H24D_16 107.0 . . ?
H24C_16 C24B_16 H24D_16 106.8 . . ?
C2_17 C1_17 C6_17 115.2(8) . . ?
C2_17 C1_17 B7_17 124.4(9) . . ?
C6_17 C1_17 B7_17 120.3(8) . . ?
N3_17 C2_17 C1_17 124.3(9) . . ?
N3_17 C2_17 H2_17 117.9 . . ?
C1_17 C2_17 H2_17 117.9 . . ?
C4_17 N3_17 C2_17 119.1(8) . . ?
C4_17 N3_17 Pd6_1 118.4(7) . . ?
C2_17 N3_17 Pd6_1 122.5(7) . . ?
N3_17 C4_17 C5_17 122.6(9) . . ?
N3_17 C4_17 H4_17 118.7 . . ?
C5_17 C4_17 H4_17 118.7 . . ?
C4_17 C5_17 C6_17 116.9(9) . . ?
C4_17 C5_17 H5_17 121.5 . . ?
C6_17 C5_17 H5_17 121.5 . . ?
C5_17 C6_17 C1_17 121.9(9) . . ?
C5_17 C6_17 H6_17 119.1 . . ?
C1_17 C6_17 H6_17 119.1 . . ?
O21_17 B7_17 O8_17 115.5(13) . . ?
O21_17 B7_17 O15_17 105.9(12) . . ?
O8_17 B7_17 O15_17 110.7(11) . . ?
O21_17 B7_17 C1_17 112.5(10) . . ?
O8_17 B7_17 C1_17 104.1(10) . . ?
O15_17 B7_17 C1_17 108.1(11) . . ?
N9_17 O8_17 B7_17 113.0(10) . . ?
C10_17 N9_17 O8_17 119.3(12) . . ?
C10_17 N9_17 Fe10 117.6(10) . . ?
O8_17 N9_17 Fe10 123.1(10) . . ?
N9_17 C10_17 C11_17 114.0(11) . . ?
N9_17 C10_17 C10A_17 124.2(13) . . ?
C11_17 C10_17 C10A_17 121.8(12) . . ?
N12_17 C11_17 C10_17 109.9(11) . . ?
N12_17 C11_17 C11A_17 126.5(13) . . ?
C10_17 C11_17 C11A_17 123.6(12) . . ?
C11_17 N12_17 O13_17 114.9(12) . . ?
C11_17 N12_17 Fe10 119.1(10) . . ?
O13_17 N12_17 Fe10 125.0(9) . . ?
N12_17 O13_17 B14_17 111.5(10) . . ?
O26_17 B14_17 O13_17 111.9(11) . . ?
O26_17 B14_17 O20_17 112.5(12) . . ?
O13_17 B14_17 O20_17 110.8(11) . . ?
O26_17 B14_17 C27_17 110.1(9) . . ?
O13_17 B14_17 C27_17 104.6(10) . . ?
O20_17 B14_17 C27_17 106.6(10) . . ?
N16_17 O15_17 B7_17 110.3(11) . . ?
C17_17 N16_17 O15_17 116.1(13) . . ?
C17_17 N16_17 Fe10 118.9(10) . . ?
O15_17 N16_17 Fe10 124.2(10) . . ?
N16_17 C17_17 C18_17 110.7(12) . . ?
N16_17 C17_17 C17A_17 124.9(13) . . ?
C18_17 C17_17 C17A_17 124.4(12) . . ?
N19_17 C18_17 C17_17 112.6(11) . . ?
N19_17 C18_17 C18A_17 126.8(13) . . ?
C17_17 C18_17 C18A_17 120.6(12) . . ?
C18_17 N19_17 O20_17 115.2(11) . . ?
C18_17 N19_17 Fe10 119.8(9) . . ?
O20_17 N19_17 Fe10 124.7(9) . . ?
N19_17 O20_17 B14_17 110.4(9) . . ?
N22_17 O21_17 B7_17 113.4(8) . . ?
C23_17 N22_17 O21_17 117.2(10) . . ?
C23_17 N22_17 Fe10 118.3(8) . . ?
O21_17 N22_17 Fe10 124.3(8) . . ?
N22_17 C23_17 C24_17 112.0(9) . . ?
N22_17 C23_17 C23A_17 127.1(11) . . ?
C24_17 C23_17 C23A_17 120.9(10) . . ?
N25_17 C24_17 C23_17 111.9(10) . . ?
N25_17 C24_17 C24A_17 125.1(11) . . ?
C23_17 C24_17 C24A_17 123.0(9) . . ?
C24_17 N25_17 O26_17 116.0(10) . . ?
C24_17 N25_17 Fe10 117.9(9) . . ?
O26_17 N25_17 Fe10 125.6(7) . . ?
N25_17 O26_17 B14_17 110.3(9) . . ?
C28_17 C27_17 C32_17 114.0(8) . . ?
C28_17 C27_17 B14_17 127.1(9) . . ?
C32_17 C27_17 B14_17 118.9(8) . . ?
N29_17 C28_17 C27_17 125.0(9) . . ?
N29_17 C28_17 H28_17 117.5 . . ?
C27_17 C28_17 H28_17 117.5 . . ?
C30_17 N29_17 C28_17 118.9(8) . . ?
C30_17 N29_17 Pd1_1 115.9(7) . . ?
C28_17 N29_17 Pd1_1 125.3(7) . . ?
N29_17 C30_17 C31_17 122.0(9) . . ?
N29_17 C30_17 H30_17 119.0 . . ?
C31_17 C30_17 H30_17 119.0 . . ?
C30_17 C31_17 C32_17 117.5(9) . . ?
C30_17 C31_17 H31_17 121.2 . . ?
C32_17 C31_17 H31_17 121.2 . . ?
C31_17 C32_17 C27_17 122.5(9) . . ?
C31_17 C32_17 H32_17 118.8 . . ?
C27_17 C32_17 H32_17 118.8 . . ?
C10_17 C10A_17 C10B_17 110.4(12) . . ?
C10_17 C10A_17 H10A_17 109.6 . . ?
C10B_17 C10A_17 H10A_17 109.6 . . ?
C10_17 C10A_17 H10B_17 109.6 . . ?
C10B_17 C10A_17 H10B_17 109.6 . . ?
H10A_17 C10A_17 H10B_17 108.1 . . ?
C11_17 C11A_17 C11B_17 107.5(12) . . ?
C11_17 C11A_17 H11A_17 110.2 . . ?
C11B_17 C11A_17 H11A_17 110.2 . . ?
C11_17 C11A_17 H11B_17 110.2 . . ?
C11B_17 C11A_17 H11B_17 110.2 . . ?
H11A_17 C11A_17 H11B_17 108.5 . . ?
C17_17 C17A_17 C17B_17 109.6(12) . . ?
C17_17 C17A_17 H17A_17 109.8 . . ?
C17B_17 C17A_17 H17A_17 109.8 . . ?
C17_17 C17A_17 H17B_17 109.8 . . ?
C17B_17 C17A_17 H17B_17 109.8 . . ?
H17A_17 C17A_17 H17B_17 108.2 . . ?
C18_17 C18A_17 C18B_17 110.4(12) . . ?
C18_17 C18A_17 H18A_17 109.6 . . ?
C18B_17 C18A_17 H18A_17 109.6 . . ?
C18_17 C18A_17 H18B_17 109.6 . . ?
C18B_17 C18A_17 H18B_17 109.6 . . ?
H18A_17 C18A_17 H18B_17 108.1 . . ?
C23B_17 C23A_17 C23_17 111.7(11) . . ?
C23B_17 C23A_17 H23A_17 109.3 . . ?
C23_17 C23A_17 H23A_17 109.3 . . ?
C23B_17 C23A_17 H23B_17 109.3 . . ?
C23_17 C23A_17 H23B_17 109.3 . . ?
H23A_17 C23A_17 H23B_17 107.9 . . ?
C24_17 C24A_17 C24B_17 111.4(10) . . ?
C24_17 C24A_17 H24A_17 109.3 . . ?
C24B_17 C24A_17 H24A_17 109.3 . . ?
C24_17 C24A_17 H24B_17 109.3 . . ?
C24B_17 C24A_17 H24B_17 109.3 . . ?
H24A_17 C24A_17 H24B_17 108.0 . . ?
C10A_17 C10B_17 C11B_17 117.9(14) . . ?
C10A_17 C10B_17 H10C_17 107.8 . . ?
C11B_17 C10B_17 H10C_17 107.8 . . ?
C10A_17 C10B_17 H10D_17 107.8 . . ?
C11B_17 C10B_17 H10D_17 107.8 . . ?
H10C_17 C10B_17 H10D_17 107.2 . . ?
C10B_17 C11B_17 C11A_17 106.5(15) . . ?
C10B_17 C11B_17 H11C_17 110.4 . . ?
C11A_17 C11B_17 H11C_17 110.4 . . ?
C10B_17 C11B_17 H11D_17 110.4 . . ?
C11A_17 C11B_17 H11D_17 110.4 . . ?
H11C_17 C11B_17 H11D_17 108.6 . . ?
C17A_17 C17B_17 C18B_17 109.7(14) . . ?
C17A_17 C17B_17 H17C_17 109.7 . . ?
C18B_17 C17B_17 H17C_17 109.7 . . ?
C17A_17 C17B_17 H17D_17 109.7 . . ?
C18B_17 C17B_17 H17D_17 109.7 . . ?
H17C_17 C17B_17 H17D_17 108.2 . . ?
C18A_17 C18B_17 C17B_17 111.6(16) . . ?
C18A_17 C18B_17 H18C_17 109.3 . . ?
C17B_17 C18B_17 H18C_17 109.3 . . ?
C18A_17 C18B_17 H18D_17 109.3 . . ?
C17B_17 C18B_17 H18D_17 109.3 . . ?
H18C_17 C18B_17 H18D_17 108.0 . . ?
C23A_17 C23B_17 C24B_17 117.6(14) . . ?
C23A_17 C23B_17 H23C_17 107.9 . . ?
C24B_17 C23B_17 H23C_17 107.9 . . ?
C23A_17 C23B_17 H23D_17 107.9 . . ?
C24B_17 C23B_17 H23D_17 107.9 . . ?
H23C_17 C23B_17 H23D_17 107.2 . . ?
C23B_17 C24B_17 C24A_17 114.0(13) . . ?
C23B_17 C24B_17 H24C_17 108.7 . . ?
C24A_17 C24B_17 H24C_17 108.7 . . ?
C23B_17 C24B_17 H24D_17 108.7 . . ?
C24A_17 C24B_17 H24D_17 108.7 . . ?
H24C_17 C24B_17 H24D_17 107.6 . . ?
C2_18 C1_18 C6_18 115.0(11) . . ?
C2_18 C1_18 B7_18 124.2(12) . . ?
C6_18 C1_18 B7_18 120.9(11) . . ?
N3_18 C2_18 C1_18 125.8(11) . . ?
N3_18 C2_18 H2_18 117.1 . . ?
C1_18 C2_18 H2_18 117.1 . . ?
C2_18 N3_18 C4_18 116.4(11) . . ?
C2_18 N3_18 Pd2_1 125.7(11) . . ?
C4_18 N3_18 Pd2_1 117.7(11) . . ?
N3_18 C4_18 C5_18 124.2(12) . . ?
N3_18 C4_18 H4_18 117.9 . . ?
C5_18 C4_18 H4_18 117.9 . . ?
C4_18 C5_18 C6_18 117.3(11) . . ?
C4_18 C5_18 H5_18 121.4 . . ?
C6_18 C5_18 H5_18 121.4 . . ?
C5_18 C6_18 C1_18 121.4(11) . . ?
C5_18 C6_18 H6_18 119.3 . . ?
C1_18 C6_18 H6_18 119.3 . . ?
O8_18 B7_18 O15_18 112.0(14) . . ?
O8_18 B7_18 O21_18 110.8(14) . . ?
O15_18 B7_18 O21_18 111.0(14) . . ?
O8_18 B7_18 C1_18 107.5(12) . . ?
O15_18 B7_18 C1_18 107.2(12) . . ?
O21_18 B7_18 C1_18 108.2(12) . . ?
N9_18 O8_18 B7_18 111.4(11) . . ?
C10_18 N9_18 O8_18 116.5(13) . . ?
C10_18 N9_18 Fe9 117.7(11) . . ?
O8_18 N9_18 Fe9 125.1(10) . . ?
N9_18 C10_18 C10A_18 126.0(14) . . ?
N9_18 C10_18 C11_18 111.5(12) . . ?
C10A_18 C10_18 C11_18 122.5(12) . . ?
N12_18 C11_18 C11A_18 126.0(14) . . ?
N12_18 C11_18 C10_18 112.1(12) . . ?
C11A_18 C11_18 C10_18 121.9(12) . . ?
C11_18 N12_18 O13_18 117.8(14) . . ?
C11_18 N12_18 Fe9 118.3(11) . . ?
O13_18 N12_18 Fe9 123.8(10) . . ?
N12_18 O13_18 B14_18 112.0(11) . . ?
O13_18 B14_18 O20_18 119.8(16) . . ?
O13_18 B14_18 O26_18 109.1(15) . . ?
O20_18 B14_18 O26_18 105.1(14) . . ?
O13_18 B14_18 C27_18 106.0(12) . . ?
O20_18 B14_18 C27_18 106.1(13) . . ?
O26_18 B14_18 C27_18 110.6(13) . . ?
N16_18 O15_18 B7_18 109.6(13) . . ?
C17_18 N16_18 O15_18 115.8(17) . . ?
C17_18 N16_18 Fe9 118.1(14) . . ?
O15_18 N16_18 Fe9 125.4(13) . . ?
N16_18 C17_18 C18_18 112.6(16) . . ?
N16_18 C17_18 C17A_18 125.2(17) . . ?
C18_18 C17_18 C17A_18 122.1(15) . . ?
N19_18 C18_18 C17_18 111.1(16) . . ?
N19_18 C18_18 C18A_18 128.6(17) . . ?
C17_18 C18_18 C18A_18 120.3(15) . . ?
C18_18 N19_18 O20_18 119.3(17) . . ?
C18_18 N19_18 Fe9 118.0(13) . . ?
O20_18 N19_18 Fe9 122.5(13) . . ?
N19_18 O20_18 B14_18 111.4(13) . . ?
N22_18 O21_18 B7_18 111.8(12) . . ?
C23_18 N22_18 O21_18 118.0(15) . . ?
C23_18 N22_18 Fe9 117.6(12) . . ?
O21_18 N22_18 Fe9 123.9(10) . . ?
N22_18 C23_18 C23A_18 124.7(15) . . ?
N22_18 C23_18 C24_18 113.7(14) . . ?
C23A_18 C23_18 C24_18 121.4(14) . . ?
N25_18 C24_18 C24A_18 127.1(15) . . ?
N25_18 C24_18 C23_18 111.4(14) . . ?
C24A_18 C24_18 C23_18 121.4(13) . . ?
C24_18 N25_18 O26_18 116.9(14) . . ?
C24_18 N25_18 Fe9 118.5(12) . . ?
O26_18 N25_18 Fe9 123.5(11) . . ?
N25_18 O26_18 B14_18 111.9(13) . . ?
C28_18 C27_18 C32_18 113.3(10) . . ?
C28_18 C27_18 B14_18 122.7(12) . . ?
C32_18 C27_18 B14_18 123.9(11) . . ?
N29_18 C28_18 C27_18 127.4(11) . . ?
N29_18 C28_18 H28_18 116.3 . . ?
C27_18 C28_18 H28_18 116.3 . . ?
C28_18 N29_18 C30_18 117.2(10) . . ?
C28_18 N29_18 Pd5_1 122.7(9) . . ?
C30_18 N29_18 Pd5_1 119.6(10) . . ?
N29_18 C30_18 C31_18 121.8(11) . . ?
N29_18 C30_18 H30_18 119.1 . . ?
C31_18 C30_18 H30_18 119.1 . . ?
C30_18 C31_18 C32_18 119.1(11) . . ?
C30_18 C31_18 H31_18 120.4 . . ?
C32_18 C31_18 H31_18 120.4 . . ?
C31_18 C32_18 C27_18 121.1(11) . . ?
C31_18 C32_18 H32_18 119.4 . . ?
C27_18 C32_18 H32_18 119.4 . . ?
C10_18 C10A_18 C10B_18 111.3(12) . . ?
C10_18 C10A_18 H10A_18 109.4 . . ?
C10B_18 C10A_18 H10A_18 109.4 . . ?
C10_18 C10A_18 H10B_18 109.4 . . ?
C10B_18 C10A_18 H10B_18 109.4 . . ?
H10A_18 C10A_18 H10B_18 108.0 . . ?
C11_18 C11A_18 C11B_18 108.7(12) . . ?
C11_18 C11A_18 H11A_18 109.9 . . ?
C11B_18 C11A_18 H11A_18 109.9 . . ?
C11_18 C11A_18 H11B_18 109.9 . . ?
C11B_18 C11A_18 H11B_18 110.0 . . ?
H11A_18 C11A_18 H11B_18 108.3 . . ?
C17_18 C17A_18 C17B_18 114.1(15) . . ?
C17_18 C17A_18 H17A_18 108.7 . . ?
C17B_18 C17A_18 H17A_18 108.7 . . ?
C17_18 C17A_18 H17B_18 108.7 . . ?
C17B_18 C17A_18 H17B_18 108.7 . . ?
H17A_18 C17A_18 H17B_18 107.6 . . ?
C18_18 C18A_18 C18B_18 112.9(15) . . ?
C18_18 C18A_18 H18A_18 109.0 . . ?
C18B_18 C18A_18 H18A_18 109.0 . . ?
C18_18 C18A_18 H18B_18 109.0 . . ?
C18B_18 C18A_18 H18B_18 109.0 . . ?
H18A_18 C18A_18 H18B_18 107.8 . . ?
C23_18 C23A_18 C23B_18 105.7(14) . . ?
C23_18 C23A_18 H23A_18 110.6 . . ?
C23B_18 C23A_18 H23A_18 110.6 . . ?
C23_18 C23A_18 H23B_18 110.6 . . ?
C23B_18 C23A_18 H23B_18 110.6 . . ?
H23A_18 C23A_18 H23B_18 108.7 . . ?
C24_18 C24A_18 C24B_18 111.3(14) . . ?
C24_18 C24A_18 H24A_18 109.4 . . ?
C24B_18 C24A_18 H24A_18 109.4 . . ?
C24_18 C24A_18 H24B_18 109.4 . . ?
C24B_18 C24A_18 H24B_18 109.4 . . ?
H24A_18 C24A_18 H24B_18 108.0 . . ?
C10A_18 C10B_18 C11B_18 113.6(16) . . ?
C10A_18 C10B_18 H10C_18 108.8 . . ?
C11B_18 C10B_18 H10C_18 108.8 . . ?
C10A_18 C10B_18 H10D_18 108.8 . . ?
C11B_18 C10B_18 H10D_18 108.8 . . ?
H10C_18 C10B_18 H10D_18 107.7 . . ?
C10B_18 C11B_18 C11A_18 108.9(14) . . ?
C10B_18 C11B_18 H11C_18 109.9 . . ?
C11A_18 C11B_18 H11C_18 109.9 . . ?
C10B_18 C11B_18 H11D_18 109.9 . . ?
C11A_18 C11B_18 H11D_18 109.9 . . ?
H11C_18 C11B_18 H11D_18 108.3 . . ?
C18B_18 C17B_18 C17A_18 114.0(18) . . ?
C18B_18 C17B_18 H17C_18 108.7 . . ?
C17A_18 C17B_18 H17C_18 108.7 . . ?
C18B_18 C17B_18 H17D_18 108.7 . . ?
C17A_18 C17B_18 H17D_18 108.7 . . ?
H17C_18 C17B_18 H17D_18 107.6 . . ?
C17B_18 C18B_18 C18A_18 113.7(18) . . ?
C17B_18 C18B_18 H18C_18 108.8 . . ?
C18A_18 C18B_18 H18C_18 108.8 . . ?
C17B_18 C18B_18 H18D_18 108.8 . . ?
C18A_18 C18B_18 H18D_18 108.8 . . ?
H18C_18 C18B_18 H18D_18 107.7 . . ?
C24B_18 C23B_18 C23A_18 108.9(18) . . ?
C24B_18 C23B_18 H23C_18 109.9 . . ?
C23A_18 C23B_18 H23C_18 109.9 . . ?
C24B_18 C23B_18 H23D_18 109.9 . . ?
C23A_18 C23B_18 H23D_18 109.9 . . ?
H23C_18 C23B_18 H23D_18 108.3 . . ?
C24A_18 C24B_18 C23B_18 109.1(19) . . ?
C24A_18 C24B_18 H24C_18 109.9 . . ?
C23B_18 C24B_18 H24C_18 109.9 . . ?
C24A_18 C24B_18 H24D_18 109.9 . . ?
C23B_18 C24B_18 H24D_18 109.9 . . ?
H24C_18 C24B_18 H24D_18 108.3 . . ?
C2_19 C1_19 C6_19 115.8(9) . . ?
C2_19 C1_19 B7_19 123.2(10) . . ?
C6_19 C1_19 B7_19 121.0(10) . . ?
N3_19 C2_19 C1_19 124.2(10) . . ?
N3_19 C2_19 H2_19 117.9 . . ?
C1_19 C2_19 H2_19 117.9 . . ?
C4_19 N3_19 C2_19 118.7(9) . . ?
C4_19 N3_19 Pd5_1 119.5(8) . . ?
C2_19 N3_19 Pd5_1 121.7(8) . . ?
N3_19 C4_19 C5_19 122.8(10) . . ?
N3_19 C4_19 H4_19 118.6 . . ?
C5_19 C4_19 H4_19 118.6 . . ?
C4_19 C5_19 C6_19 117.3(10) . . ?
C4_19 C5_19 H5_19 121.3 . . ?
C6_19 C5_19 H5_19 121.3 . . ?
C5_19 C6_19 C1_19 121.1(10) . . ?
C5_19 C6_19 H6_19 119.4 . . ?
C1_19 C6_19 H6_19 119.4 . . ?
O8_19 B7_19 O21_19 111.5(13) . . ?
O8_19 B7_19 O15_19 110.2(13) . . ?
O21_19 B7_19 O15_19 108.4(13) . . ?
O8_19 B7_19 C1_19 112.6(12) . . ?
O21_19 B7_19 C1_19 107.0(11) . . ?
O15_19 B7_19 C1_19 106.9(12) . . ?
N9_19 O8_19 B7_19 112.5(11) . . ?
C10_19 N9_19 O8_19 115.6(14) . . ?
C10_19 N9_19 Fe7 118.7(11) . . ?
O8_19 N9_19 Fe7 124.9(10) . . ?
N9_19 C10_19 C11_19 111.0(12) . . ?
N9_19 C10_19 C10A_19 126.2(14) . . ?
C11_19 C10_19 C10A_19 122.8(12) . . ?
N12_19 C11_19 C10_19 113.9(12) . . ?
N12_19 C11_19 C11A_19 124.9(14) . . ?
C10_19 C11_19 C11A_19 121.1(12) . . ?
C11_19 N12_19 O13_19 117.9(13) . . ?
C11_19 N12_19 Fe7 115.3(11) . . ?
O13_19 N12_19 Fe7 126.7(10) . . ?
N12_19 O13_19 B14_19 109.8(10) . . ?
O13_19 B14_19 O26_19 116.3(13) . . ?
O13_19 B14_19 O20_19 109.3(11) . . ?
O26_19 B14_19 O20_19 109.4(11) . . ?
O13_19 B14_19 C27_19 109.3(10) . . ?
O26_19 B14_19 C27_19 106.2(10) . . ?
O20_19 B14_19 C27_19 105.8(11) . . ?
N16_19 O15_19 B7_19 111.7(11) . . ?
C17_19 N16_19 O15_19 116.5(14) . . ?
C17_19 N16_19 Fe7 118.2(12) . . ?
O15_19 N16_19 Fe7 125.2(11) . . ?
N16_19 C17_19 C18_19 111.7(13) . . ?
N16_19 C17_19 C17A_19 124.8(15) . . ?
C18_19 C17_19 C17A_19 123.5(14) . . ?
N19_19 C18_19 C18A_19 127.9(15) . . ?
N19_19 C18_19 C17_19 111.0(13) . . ?
C18A_19 C18_19 C17_19 120.9(13) . . ?
C18_19 N19_19 O20_19 114.2(14) . . ?
C18_19 N19_19 Fe7 119.0(11) . . ?
O20_19 N19_19 Fe7 125.3(10) . . ?
N19_19 O20_19 B14_19 111.3(11) . . ?
N22_19 O21_19 B7_19 111.6(12) . . ?
C23_19 N22_19 O21_19 115.8(13) . . ?
C23_19 N22_19 Fe7 118.7(12) . . ?
O21_19 N22_19 Fe7 124.7(10) . . ?
N22_19 C23_19 C23A_19 126.9(14) . . ?
N22_19 C23_19 C24_19 111.2(12) . . ?
C23A_19 C23_19 C24_19 121.8(12) . . ?
N25_19 C24_19 C24A_19 127.4(14) . . ?
N25_19 C24_19 C23_19 113.1(12) . . ?
C24A_19 C24_19 C23_19 119.4(12) . . ?
C24_19 N25_19 O26_19 116.1(12) . . ?
C24_19 N25_19 Fe7 116.5(11) . . ?
O26_19 N25_19 Fe7 126.8(9) . . ?
N25_19 O26_19 B14_19 110.1(10) . . ?
C28_19 C27_19 C32_19 113.5(9) . . ?
C28_19 C27_19 B14_19 125.1(10) . . ?
C32_19 C27_19 B14_19 121.2(9) . . ?
N29_19 C28_19 C27_19 125.1(10) . . ?
N29_19 C28_19 H28_19 117.4 . . ?
C27_19 C28_19 H28_19 117.4 . . ?
C30_19 N29_19 C28_19 118.8(9) . . ?
C30_19 N29_19 Pd4_1 113.9(8) . . ?
C28_19 N29_19 Pd4_1 127.1(8) . . ?
N29_19 C30_19 C31_19 122.2(10) . . ?
N29_19 C30_19 H30_19 118.9 . . ?
C31_19 C30_19 H30_19 118.9 . . ?
C30_19 C31_19 C32_19 118.0(10) . . ?
C30_19 C31_19 H31_19 121.0 . . ?
C32_19 C31_19 H31_19 121.0 . . ?
C31_19 C32_19 C27_19 122.3(10) . . ?
C31_19 C32_19 H32_19 118.9 . . ?
C27_19 C32_19 H32_19 118.9 . . ?
C10B_19 C10A_19 C10_19 111.2(13) . . ?
C10B_19 C10A_19 H10A_19 109.4 . . ?
C10_19 C10A_19 H10A_19 109.4 . . ?
C10B_19 C10A_19 H10B_19 109.4 . . ?
C10_19 C10A_19 H10B_19 109.4 . . ?
H10A_19 C10A_19 H10B_19 108.0 . . ?
C11B_19 C11A_19 C11_19 113.7(13) . . ?
C11B_19 C11A_19 H11A_19 108.8 . . ?
C11_19 C11A_19 H11A_19 108.8 . . ?
C11B_19 C11A_19 H11B_19 108.8 . . ?
C11_19 C11A_19 H11B_19 108.8 . . ?
H11A_19 C11A_19 H11B_19 107.7 . . ?
C17_19 C17A_19 C17B_19 111.0(14) . . ?
C17_19 C17A_19 H17A_19 109.4 . . ?
C17B_19 C17A_19 H17A_19 109.4 . . ?
C17_19 C17A_19 H17B_19 109.4 . . ?
C17B_19 C17A_19 H17B_19 109.4 . . ?
H17A_19 C17A_19 H17B_19 108.0 . . ?
C18_19 C18A_19 C18B_19 112.6(14) . . ?
C18_19 C18A_19 H18A_19 109.1 . . ?
C18B_19 C18A_19 H18A_19 109.1 . . ?
C18_19 C18A_19 H18B_19 109.1 . . ?
C18B_19 C18A_19 H18B_19 109.1 . . ?
H18A_19 C18A_19 H18B_19 107.8 . . ?
C23_19 C23A_19 C23B_19 114.1(14) . . ?
C23_19 C23A_19 H23A_19 108.7 . . ?
C23B_19 C23A_19 H23A_19 108.7 . . ?
C23_19 C23A_19 H23B_19 108.7 . . ?
C23B_19 C23A_19 H23B_19 108.7 . . ?
H23A_19 C23A_19 H23B_19 107.6 . . ?
C24_19 C24A_19 C24B_19 112.9(14) . . ?
C24_19 C24A_19 H24A_19 109.0 . . ?
C24B_19 C24A_19 H24A_19 109.0 . . ?
C24_19 C24A_19 H24B_19 109.0 . . ?
C24B_19 C24A_19 H24B_19 109.0 . . ?
H24A_19 C24A_19 H24B_19 107.8 . . ?
C11B_19 C10B_19 C10A_19 117.1(17) . . ?
C11B_19 C10B_19 H10C_19 108.0 . . ?
C10A_19 C10B_19 H10C_19 108.0 . . ?
C11B_19 C10B_19 H10D_19 108.0 . . ?
C10A_19 C10B_19 H10D_19 108.0 . . ?
H10C_19 C10B_19 H10D_19 107.3 . . ?
C11A_19 C11B_19 C10B_19 114.2(16) . . ?
C11A_19 C11B_19 H11C_19 108.7 . . ?
C10B_19 C11B_19 H11C_19 108.7 . . ?
C11A_19 C11B_19 H11D_19 108.7 . . ?
C10B_19 C11B_19 H11D_19 108.7 . . ?
H11C_19 C11B_19 H11D_19 107.6 . . ?
C18B_19 C17B_19 C17A_19 117.4(16) . . ?
C18B_19 C17B_19 H17C_19 107.9 . . ?
C17A_19 C17B_19 H17C_19 108.0 . . ?
C18B_19 C17B_19 H17D_19 107.9 . . ?
C17A_19 C17B_19 H17D_19 107.9 . . ?
H17C_19 C17B_19 H17D_19 107.2 . . ?
C17B_19 C18B_19 C18A_19 110.4(15) . . ?
C17B_19 C18B_19 H18C_19 109.6 . . ?
C18A_19 C18B_19 H18C_19 109.6 . . ?
C17B_19 C18B_19 H18D_19 109.6 . . ?
C18A_19 C18B_19 H18D_19 109.6 . . ?
H18C_19 C18B_19 H18D_19 108.1 . . ?
C24B_19 C23B_19 C23A_19 110.4(15) . . ?
C24B_19 C23B_19 H23C_19 109.6 . . ?
C23A_19 C23B_19 H23C_19 109.6 . . ?
C24B_19 C23B_19 H23D_19 109.6 . . ?
C23A_19 C23B_19 H23D_19 109.6 . . ?
H23C_19 C23B_19 H23D_19 108.1 . . ?
C23B_19 C24B_19 C24A_19 112.4(16) . . ?
C23B_19 C24B_19 H24C_19 109.1 . . ?
C24A_19 C24B_19 H24C_19 109.1 . . ?
C23B_19 C24B_19 H24D_19 109.1 . . ?
C24A_19 C24B_19 H24D_19 109.1 . . ?
H24C_19 C24B_19 H24D_19 107.9 . . ?
C2_20 C1_20 C6_20 115.3(10) . . ?
C2_20 C1_20 B7_20 124.5(12) . . ?
C6_20 C1_20 B7_20 120.2(10) . . ?
N3_20 C2_20 C1_20 125.0(11) . . ?
N3_20 C2_20 H2_20 117.5 . . ?
C1_20 C2_20 H2_20 117.5 . . ?
C4_20 N3_20 C2_20 117.1(10) . . ?
C4_20 N3_20 Pd4_1 118.5(9) . . ?
C2_20 N3_20 Pd4_1 124.3(9) . . ?
N3_20 C4_20 C5_20 124.0(11) . . ?
N3_20 C4_20 H4_20 118.0 . . ?
C5_20 C4_20 H4_20 118.0 . . ?
C4_20 C5_20 C6_20 117.3(10) . . ?
C4_20 C5_20 H5_20 121.3 . . ?
C6_20 C5_20 H5_20 121.3 . . ?
C5_20 C6_20 C1_20 121.2(10) . . ?
C5_20 C6_20 H6_20 119.4 . . ?
C1_20 C6_20 H6_20 119.4 . . ?
O21_20 B7_20 O15_20 109.9(14) . . ?
O21_20 B7_20 O8_20 104.2(15) . . ?
O15_20 B7_20 O8_20 117.8(16) . . ?
O21_20 B7_20 C1_20 107.5(13) . . ?
O15_20 B7_20 C1_20 104.3(12) . . ?
O8_20 B7_20 C1_20 112.9(13) . . ?
N9_20 O8_20 B7_20 109.9(11) . . ?
C10_20 N9_20 O8_20 111.5(13) . . ?
C10_20 N9_20 Fe8 123.4(11) . . ?
O8_20 N9_20 Fe8 125.0(11) . . ?
N9_20 C10_20 C10A_20 130.6(14) . . ?
N9_20 C10_20 C11_20 107.3(11) . . ?
C10A_20 C10_20 C11_20 122.0(12) . . ?
N12_20 C11_20 C11A_20 127.8(13) . . ?
N12_20 C11_20 C10_20 111.2(12) . . ?
C11A_20 C11_20 C10_20 121.0(11) . . ?
C11_20 N12_20 O13_20 114.6(13) . . ?
C11_20 N12_20 Fe8 120.5(10) . . ?
O13_20 N12_20 Fe8 124.8(9) . . ?
N12_20 O13_20 B14_20 115.2(11) . . ?
O20_20 B14_20 O26_20 103.7(14) . . ?
O20_20 B14_20 O13_20 110.5(13) . . ?
O26_20 B14_20 O13_20 111.9(11) . . ?
O20_20 B14_20 C27_20 106.8(10) . . ?
O26_20 B14_20 C27_20 111.2(11) . . ?
O13_20 B14_20 C27_20 112.3(12) . . ?
N16_20 O15_20 B7_20 114.3(12) . . ?
C17_20 N16_20 O15_20 115.7(14) . . ?
C17_20 N16_20 Fe8 122.7(11) . . ?
O15_20 N16_20 Fe8 121.7(10) . . ?
N16_20 C17_20 C18_20 109.4(12) . . ?
N16_20 C17_20 C17A_20 129.2(14) . . ?
C18_20 C17_20 C17A_20 121.4(12) . . ?
N19_20 C18_20 C17_20 111.2(11) . . ?
N19_20 C18_20 C18A_20 126.9(13) . . ?
C17_20 C18_20 C18A_20 121.8(12) . . ?
C18_20 N19_20 O20_20 118.3(12) . . ?
C18_20 N19_20 Fe8 120.0(10) . . ?
O20_20 N19_20 Fe8 121.3(9) . . ?
N19_20 O20_20 B14_20 115.7(10) . . ?
N22_20 O21_20 B7_20 111.9(13) . . ?
C23_20 N22_20 O21_20 113.6(14) . . ?
C23_20 N22_20 Fe8 120.3(11) . . ?
O21_20 N22_20 Fe8 126.1(11) . . ?
N22_20 C23_20 C24_20 110.7(13) . . ?
N22_20 C23_20 C23A_20 126.6(15) . . ?
C24_20 C23_20 C23A_20 122.6(13) . . ?
N25_20 C24_20 C23_20 111.1(12) . . ?
N25_20 C24_20 C24A_20 128.5(14) . . ?
C23_20 C24_20 C24A_20 120.3(13) . . ?
C24_20 N25_20 O26_20 116.9(13) . . ?
C24_20 N25_20 Fe8 119.3(10) . . ?
O26_20 N25_20 Fe8 123.8(10) . . ?
N25_20 O26_20 B14_20 115.5(11) . . ?
C28_20 C27_20 C32_20 116.3(9) . . ?
C28_20 C27_20 B14_20 124.8(10) . . ?
C32_20 C27_20 B14_20 118.9(10) . . ?
N29_20 C28_20 C27_20 123.9(9) . . ?
N29_20 C28_20 H28_20 118.1 . . ?
C27_20 C28_20 H28_20 118.1 . . ?
C28_20 N29_20 C30_20 118.7(9) . . ?
C28_20 N29_20 Pd6_1 123.7(8) . . ?
C30_20 N29_20 Pd6_1 117.6(8) . . ?
N29_20 C30_20 C31_20 122.2(10) . . ?
N29_20 C30_20 H30_20 118.9 . . ?
C31_20 C30_20 H30_20 118.9 . . ?
C30_20 C31_20 C32_20 118.4(10) . . ?
C30_20 C31_20 H31_20 120.8 . . ?
C32_20 C31_20 H31_20 120.8 . . ?
C31_20 C32_20 C27_20 120.6(10) . . ?
C31_20 C32_20 H32_20 119.7 . . ?
C27_20 C32_20 H32_20 119.7 . . ?
C10_20 C10A_20 C10B_20 112.6(12) . . ?
C10_20 C10A_20 H10A_20 109.1 . . ?
C10B_20 C10A_20 H10A_20 109.1 . . ?
C10_20 C10A_20 H10B_20 109.1 . . ?
C10B_20 C10A_20 H10B_20 109.1 . . ?
H10A_20 C10A_20 H10B_20 107.8 . . ?
C11_20 C11A_20 C11B_20 116.0(12) . . ?
C11_20 C11A_20 H11A_20 108.3 . . ?
C11B_20 C11A_20 H11A_20 108.3 . . ?
C11_20 C11A_20 H11B_20 108.3 . . ?
C11B_20 C11A_20 H11B_20 108.3 . . ?
H11A_20 C11A_20 H11B_20 107.4 . . ?
C17_20 C17A_20 C17B_20 110.8(12) . . ?
C17_20 C17A_20 H17A_20 109.5 . . ?
C17B_20 C17A_20 H17A_20 109.5 . . ?
C17_20 C17A_20 H17B_20 109.5 . . ?
C17B_20 C17A_20 H17B_20 109.5 . . ?
H17A_20 C17A_20 H17B_20 108.1 . . ?
C18_20 C18A_20 C18B_20 109.9(12) . . ?
C18_20 C18A_20 H18A_20 109.7 . . ?
C18B_20 C18A_20 H18A_20 109.7 . . ?
C18_20 C18A_20 H18B_20 109.7 . . ?
C18B_20 C18A_20 H18B_20 109.7 . . ?
H18A_20 C18A_20 H18B_20 108.2 . . ?
C23_20 C23A_20 C23B_20 110.3(13) . . ?
C23_20 C23A_20 H23A_20 109.6 . . ?
C23B_20 C23A_20 H23A_20 109.6 . . ?
C23_20 C23A_20 H23B_20 109.6 . . ?
C23B_20 C23A_20 H23B_20 109.6 . . ?
H23A_20 C23A_20 H23B_20 108.1 . . ?
C24_20 C24A_20 C24B_20 112.4(13) . . ?
C24_20 C24A_20 H24A_20 109.1 . . ?
C24B_20 C24A_20 H24A_20 109.1 . . ?
C24_20 C24A_20 H24B_20 109.1 . . ?
C24B_20 C24A_20 H24B_20 109.1 . . ?
H24A_20 C24A_20 H24B_20 107.9 . . ?
C10A_20 C10B_20 C11B_20 119.6(14) . . ?
C10A_20 C10B_20 H10C_20 107.4 . . ?
C11B_20 C10B_20 H10C_20 107.4 . . ?
C10A_20 C10B_20 H10D_20 107.4 . . ?
C11B_20 C10B_20 H10D_20 107.4 . . ?
H10C_20 C10B_20 H10D_20 106.9 . . ?
C11A_20 C11B_20 C10B_20 116.7(14) . . ?
C11A_20 C11B_20 H11C_20 108.1 . . ?
C10B_20 C11B_20 H11C_20 108.1 . . ?
C11A_20 C11B_20 H11D_20 108.1 . . ?
C10B_20 C11B_20 H11D_20 108.1 . . ?
H11C_20 C11B_20 H11D_20 107.3 . . ?
C18B_20 C17B_20 C17A_20 111.4(13) . . ?
C18B_20 C17B_20 H17C_20 109.3 . . ?
C17A_20 C17B_20 H17C_20 109.3 . . ?
C18B_20 C17B_20 H17D_20 109.3 . . ?
C17A_20 C17B_20 H17D_20 109.3 . . ?
H17C_20 C17B_20 H17D_20 108.0 . . ?
C18A_20 C18B_20 C17B_20 112.8(14) . . ?
C18A_20 C18B_20 H18C_20 109.0 . . ?
C17B_20 C18B_20 H18C_20 109.0 . . ?
C18A_20 C18B_20 H18D_20 109.0 . . ?
C17B_20 C18B_20 H18D_20 109.0 . . ?
H18C_20 C18B_20 H18D_20 107.8 . . ?
C23A_20 C23B_20 C24B_20 109.5(17) . . ?
C23A_20 C23B_20 H23C_20 109.8 . . ?
C24B_20 C23B_20 H23C_20 109.8 . . ?
C23A_20 C23B_20 H23D_20 109.8 . . ?
C24B_20 C23B_20 H23D_20 109.8 . . ?
H23C_20 C23B_20 H23D_20 108.2 . . ?
C23B_20 C24B_20 C24A_20 110.6(16) . . ?
C23B_20 C24B_20 H24C_20 109.5 . . ?
C24A_20 C24B_20 H24C_20 109.5 . . ?
C23B_20 C24B_20 H24D_20 109.5 . . ?
C24A_20 C24B_20 H24D_20 109.5 . . ?
H24C_20 C24B_20 H24D_20 108.1 . . ?
C2_21 C1_21 C6_21 112.2(10) . . ?
C2_21 C1_21 B7_21 125.4(12) . . ?
C6_21 C1_21 B7_21 122.4(11) . . ?
N3_21 C2_21 C1_21 126.2(11) . . ?
N3_21 C2_21 H2_21 116.9 . . ?
C1_21 C2_21 H2_21 116.9 . . ?
C4_21 N3_21 C2_21 119.1(10) . . ?
C4_21 N3_21 Pd6_1 120.6(10) . . ?
C2_21 N3_21 Pd6_1 119.7(9) . . ?
N3_21 C4_21 C5_21 121.5(11) . . ?
N3_21 C4_21 H4_21 119.3 . . ?
C5_21 C4_21 H4_21 119.3 . . ?
C4_21 C5_21 C6_21 117.1(11) . . ?
C4_21 C5_21 H5_21 121.4 . . ?
C6_21 C5_21 H5_21 121.4 . . ?
C5_21 C6_21 C1_21 123.9(11) . . ?
C5_21 C6_21 H6_21 118.1 . . ?
C1_21 C6_21 H6_21 118.1 . . ?
O8_21 B7_21 O15_21 111.5(15) . . ?
O8_21 B7_21 O21_21 113.7(16) . . ?
O15_21 B7_21 O21_21 107.5(14) . . ?
O8_21 B7_21 C1_21 109.9(13) . . ?
O15_21 B7_21 C1_21 106.8(13) . . ?
O21_21 B7_21 C1_21 107.1(12) . . ?
N9_21 O8_21 B7_21 111.8(13) . . ?
C10_21 N9_21 O8_21 116.0(17) . . ?
C10_21 N9_21 Fe11 117.5(14) . . ?
O8_21 N9_21 Fe11 126.5(13) . . ?
N9_21 C10_21 C11_21 111.7(16) . . ?
N9_21 C10_21 C10A_21 127.7(18) . . ?
C11_21 C10_21 C10A_21 120.5(15) . . ?
N12_21 C11_21 C10_21 109.6(15) . . ?
N12_21 C11_21 C11A_21 130.6(18) . . ?
C10_21 C11_21 C11A_21 119.8(15) . . ?
C11_21 N12_21 O13_21 114.3(17) . . ?
C11_21 N12_21 Fe11 118.2(14) . . ?
O13_21 N12_21 Fe11 125.5(14) . . ?
N12_21 O13_21 B14_21 111.6(16) . . ?
O13_21 B14_21 O26_21 112.2(17) . . ?
O13_21 B14_21 O20_21 109.3(16) . . ?
O26_21 B14_21 O20_21 107.9(16) . . ?
O13_21 B14_21 C27_21 108.6(14) . . ?
O26_21 B14_21 C27_21 110.4(14) . . ?
O20_21 B14_21 C27_21 108.3(15) . . ?
N16_21 O15_21 B7_21 110.4(14) . . ?
C17_21 N16_21 O15_21 114.9(17) . . ?
C17_21 N16_21 Fe11 119.8(13) . . ?
O15_21 N16_21 Fe11 125.3(13) . . ?
N16_21 C17_21 C17A_21 127.3(17) . . ?
N16_21 C17_21 C18_21 111.2(15) . . ?
C17A_21 C17_21 C18_21 121.5(14) . . ?
N19_21 C18_21 C18A_21 124.5(17) . . ?
N19_21 C18_21 C17_21 109.7(15) . . ?
C18A_21 C18_21 C17_21 125.8(15) . . ?
C18_21 N19_21 O20_21 117.3(16) . . ?
C18_21 N19_21 Fe11 119.0(13) . . ?
O20_21 N19_21 Fe11 122.2(13) . . ?
N19_21 O20_21 B14_21 113.3(13) . . ?
N22_21 O21_21 B7_21 109.9(12) . . ?
C23_21 N22_21 O21_21 115.3(15) . . ?
C23_21 N22_21 Fe11 117.6(13) . . ?
O21_21 N22_21 Fe11 127.0(12) . . ?
N22_21 C23_21 C24_21 113.4(14) . . ?
N22_21 C23_21 C23A_21 124.5(16) . . ?
C24_21 C23_21 C23A_21 122.1(14) . . ?
N25_21 C24_21 C23_21 110.4(14) . . ?
N25_21 C24_21 C24A_21 128.6(16) . . ?
C23_21 C24_21 C24A_21 120.9(13) . . ?
C24_21 N25_21 O26_21 115.7(15) . . ?
C24_21 N25_21 Fe11 118.2(13) . . ?
O26_21 N25_21 Fe11 125.9(11) . . ?
N25_21 O26_21 B14_21 111.2(13) . . ?
C28_21 C27_21 C32_21 114.5(11) . . ?
C28_21 C27_21 B14_21 122.5(12) . . ?
C32_21 C27_21 B14_21 123.0(12) . . ?
N29_21 C28_21 C27_21 124.6(11) . . ?
N29_21 C28_21 H28_21 117.7 . . ?
C27_21 C28_21 H28_21 117.7 . . ?
C28_21 N29_21 C30_21 119.6(11) . . ?
C28_21 N29_21 Pd2_1 122.3(10) . . ?
C30_21 N29_21 Pd2_1 117.5(11) . . ?
N29_21 C30_21 C31_21 121.7(12) . . ?
N29_21 C30_21 H30_21 119.2 . . ?
C31_21 C30_21 H30_21 119.2 . . ?
C32_21 C31_21 C30_21 117.2(11) . . ?
C32_21 C31_21 H31_21 121.4 . . ?
C30_21 C31_21 H31_21 121.4 . . ?
C31_21 C32_21 C27_21 122.4(11) . . ?
C31_21 C32_21 H32_21 118.8 . . ?
C27_21 C32_21 H32_21 118.8 . . ?
C10_21 C10A_21 C10B_21 114.8(16) . . ?
C10_21 C10A_21 H10A_21 108.6 . . ?
C10B_21 C10A_21 H10A_21 108.6 . . ?
C10_21 C10A_21 H10B_21 108.6 . . ?
C10B_21 C10A_21 H10B_21 108.6 . . ?
H10A_21 C10A_21 H10B_21 107.5 . . ?
C11_21 C11A_21 C11B_21 115.9(17) . . ?
C11_21 C11A_21 H11A_21 108.3 . . ?
C11B_21 C11A_21 H11A_21 108.3 . . ?
C11_21 C11A_21 H11B_21 108.3 . . ?
C11B_21 C11A_21 H11B_21 108.3 . . ?
H11A_21 C11A_21 H11B_21 107.4 . . ?
C17B_21 C17A_21 C17_21 111.3(15) . . ?
C17B_21 C17A_21 H17A_21 109.4 . . ?
C17_21 C17A_21 H17A_21 109.4 . . ?
C17B_21 C17A_21 H17B_21 109.4 . . ?
C17_21 C17A_21 H17B_21 109.4 . . ?
H17A_21 C17A_21 H17B_21 108.0 . . ?
C18_21 C18A_21 C18B_21 110.1(15) . . ?
C18_21 C18A_21 H18A_21 109.6 . . ?
C18B_21 C18A_21 H18A_21 109.6 . . ?
C18_21 C18A_21 H18B_21 109.6 . . ?
C18B_21 C18A_21 H18B_21 109.6 . . ?
H18A_21 C18A_21 H18B_21 108.2 . . ?
C23_21 C23A_21 C23B_21 111.5(15) . . ?
C23_21 C23A_21 H23A_21 109.3 . . ?
C23B_21 C23A_21 H23A_21 109.3 . . ?
C23_21 C23A_21 H23B_21 109.3 . . ?
C23B_21 C23A_21 H23B_21 109.3 . . ?
H23A_21 C23A_21 H23B_21 108.0 . . ?
C24_21 C24A_21 C24B_21 111.9(14) . . ?
C24_21 C24A_21 H24A_21 109.2 . . ?
C24B_21 C24A_21 H24A_21 109.2 . . ?
C24_21 C24A_21 H24B_21 109.2 . . ?
C24B_21 C24A_21 H24B_21 109.2 . . ?
H24A_21 C24A_21 H24B_21 107.9 . . ?
C11B_21 C10B_21 C10A_21 115.0(19) . . ?
C11B_21 C10B_21 H10C_21 108.5 . . ?
C10A_21 C10B_21 H10C_21 108.5 . . ?
C11B_21 C10B_21 H10D_21 108.5 . . ?
C10A_21 C10B_21 H10D_21 108.5 . . ?
H10C_21 C10B_21 H10D_21 107.5 . . ?
C10B_21 C11B_21 C11A_21 112.9(19) . . ?
C10B_21 C11B_21 H11C_21 109.0 . . ?
C11A_21 C11B_21 H11C_21 109.0 . . ?
C10B_21 C11B_21 H11D_21 109.0 . . ?
C11A_21 C11B_21 H11D_21 109.0 . . ?
H11C_21 C11B_21 H11D_21 107.8 . . ?
C17A_21 C17B_21 C18B_21 123.3(17) . . ?
C17A_21 C17B_21 H17C_21 106.5 . . ?
C18B_21 C17B_21 H17C_21 106.5 . . ?
C17A_21 C17B_21 H17D_21 106.5 . . ?
C18B_21 C17B_21 H17D_21 106.5 . . ?
H17C_21 C17B_21 H17D_21 106.5 . . ?
C18A_21 C18B_21 C17B_21 116.1(19) . . ?
C18A_21 C18B_21 H18C_21 108.3 . . ?
C17B_21 C18B_21 H18C_21 108.3 . . ?
C18A_21 C18B_21 H18D_21 108.3 . . ?
C17B_21 C18B_21 H18D_21 108.3 . . ?
H18C_21 C18B_21 H18D_21 107.4 . . ?
C24B_21 C23B_21 C23A_21 109.1(17) . . ?
C24B_21 C23B_21 H23C_21 109.9 . . ?
C23A_21 C23B_21 H23C_21 109.9 . . ?
C24B_21 C23B_21 H23D_21 109.9 . . ?
C23A_21 C23B_21 H23D_21 109.9 . . ?
H23C_21 C23B_21 H23D_21 108.3 . . ?
C24A_21 C24B_21 C23B_21 110.2(17) . . ?
C24A_21 C24B_21 H24C_21 109.6 . . ?
C23B_21 C24B_21 H24C_21 109.6 . . ?
C24A_21 C24B_21 H24D_21 109.6 . . ?
C23B_21 C24B_21 H24D_21 109.6 . . ?
H24C_21 C24B_21 H24D_21 108.1 . . ?
C2_50 C1_50 C6_50 118.4(11) . . ?
C2_50 C1_50 C7_50 121.5(13) . . ?
C6_50 C1_50 C7_50 120.1(13) . . ?
C1_50 C2_50 C3_50 119.8(12) . . ?
C1_50 C2_50 H2_50 120.1 . . ?
C3_50 C2_50 H2_50 120.1 . . ?
C4_50 C3_50 C2_50 120.5(14) . . ?
C4_50 C3_50 H3_50 119.8 . . ?
C2_50 C3_50 H3_50 119.8 . . ?
C3_50 C4_50 C5_50 120.8(13) . . ?
C3_50 C4_50 H4_50 119.6 . . ?
C5_50 C4_50 H4_50 119.6 . . ?
C4_50 C5_50 C6_50 118.6(13) . . ?
C4_50 C5_50 H5_50 120.7 . . ?
C6_50 C5_50 H5_50 120.7 . . ?
C5_50 C6_50 C1_50 121.9(13) . . ?
C5_50 C6_50 H6_50 119.1 . . ?
C1_50 C6_50 H6_50 119.1 . . ?
C1_50 C7_50 H7A_50 109.5 . . ?
C1_50 C7_50 H7B_50 109.5 . . ?
H7A_50 C7_50 H7B_50 109.5 . . ?
C1_50 C7_50 H7C_50 109.5 . . ?
H7A_50 C7_50 H7C_50 109.5 . . ?
H7B_50 C7_50 H7C_50 109.5 . . ?
C6_51 C1_51 C2_51 118.6(11) . . ?
C6_51 C1_51 C7_51 120.5(13) . . ?
C2_51 C1_51 C7_51 120.8(13) . . ?
C3_51 C2_51 C1_51 120.8(12) . . ?
C3_51 C2_51 H2_51 119.6 . . ?
C1_51 C2_51 H2_51 119.6 . . ?
C4_51 C3_51 C2_51 119.7(13) . . ?
C4_51 C3_51 H3_51 120.2 . . ?
C2_51 C3_51 H3_51 120.2 . . ?
C5_51 C4_51 C3_51 120.5(13) . . ?
C5_51 C4_51 H4_51 119.7 . . ?
C3_51 C4_51 H4_51 119.7 . . ?
C4_51 C5_51 C6_51 119.1(13) . . ?
C4_51 C5_51 H5_51 120.4 . . ?
C6_51 C5_51 H5_51 120.4 . . ?
C1_51 C6_51 C5_51 121.2(13) . . ?
C1_51 C6_51 H6_51 119.4 . . ?
C5_51 C6_51 H6_51 119.4 . . ?
C1_51 C7_51 H7A_51 109.5 . . ?
C1_51 C7_51 H7B_51 109.5 . . ?
H7A_51 C7_51 H7B_51 109.5 . . ?
C1_51 C7_51 H7C_51 109.5 . . ?
H7A_51 C7_51 H7C_51 109.5 . . ?
H7B_51 C7_51 H7C_51 109.5 . . ?
O3_60 N1_60 O4_60 122(2) . . ?
O3_60 N1_60 O2_60 129(2) . . ?
O4_60 N1_60 O2_60 109(2) . . ?
O3_61 N1_61 O2_61 132(2) . . ?
O3_61 N1_61 O4_61 116(2) . . ?
O2_61 N1_61 O4_61 107.5(18) . . ?
O2_62 N1_62 O3_62 124(3) . . ?
O2_62 N1_62 O4_62 113(3) . . ?
O3_62 N1_62 O4_62 122(3) . . ?
O2_63 N1_63 O3_63 122(4) . . ?
O2_63 N1_63 O4_63 120(3) . . ?
O3_63 N1_63 O4_63 117(3) . . ?
O3_64 N1_64 O2_64 128(2) . . ?
O3_64 N1_64 O4_64 119(2) . . ?
O2_64 N1_64 O4_64 113(2) . . ?
O4_65 N1_65 O2_65 127(3) . . ?
O4_65 N1_65 O3_65 117(3) . . ?
O2_65 N1_65 O3_65 114(3) . . ?
O4_66 N1_66 O2_66 123(3) . . ?
O4_66 N1_66 O3_66 117(3) . . ?
O2_66 N1_66 O3_66 120(3) . . ?
O2_67 N1_67 O3_67 132(4) . . ?
O2_67 N1_67 O4_67 115(4) . . ?
O3_67 N1_67 O4_67 112(3) . . ?
O4_68 N1_68 O2_68 131(4) . . ?
O4_68 N1_68 O3_68 113(3) . . ?
O2_68 N1_68 O3_68 115(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_10 C1_10 C2_10 N3_10 -0.4(17) . . . . ?
B7_10 C1_10 C2_10 N3_10 178.8(16) . . . . ?
C1_10 C2_10 N3_10 C4_10 1.3(19) . . . . ?
C1_10 C2_10 N3_10 Pd2_1 -174.6(11) . . . . ?
C2_10 N3_10 C4_10 C5_10 -0.5(18) . . . . ?
Pd2_1 N3_10 C4_10 C5_10 175.6(12) . . . . ?
N3_10 C4_10 C5_10 C6_10 -1.1(19) . . . . ?
C4_10 C5_10 C6_10 C1_10 2.0(18) . . . . ?
C2_10 C1_10 C6_10 C5_10 -1.3(16) . . . . ?
B7_10 C1_10 C6_10 C5_10 179.5(16) . . . . ?
C2_10 C1_10 B7_10 O21_10 138.0(14) . . . . ?
C6_10 C1_10 B7_10 O21_10 -42.9(17) . . . . ?
C2_10 C1_10 B7_10 O8_10 15(2) . . . . ?
C6_10 C1_10 B7_10 O8_10 -165.5(15) . . . . ?
C2_10 C1_10 B7_10 O15_10 -103.4(15) . . . . ?
C6_10 C1_10 B7_10 O15_10 75.7(16) . . . . ?
O21_10 B7_10 O8_10 N9_10 56.0(19) . . . . ?
O15_10 B7_10 O8_10 N9_10 -68.0(18) . . . . ?
C1_10 B7_10 O8_10 N9_10 175.5(14) . . . . ?
B7_10 O8_10 N9_10 C10_10 -172.2(15) . . . . ?
B7_10 O8_10 N9_10 Fe1 7(2) . . . . ?
N22_10 Fe1 N9_10 C10_10 132.0(13) . . . . ?
N12_10 Fe1 N9_10 C10_10 0.9(12) . . . . ?
N16_10 Fe1 N9_10 C10_10 -141.4(14) . . . . ?
N25_10 Fe1 N9_10 C10_10 68.7(17) . . . . ?
N19_10 Fe1 N9_10 C10_10 -70.8(15) . . . . ?
N22_10 Fe1 N9_10 O8_10 -46.8(17) . . . . ?
N12_10 Fe1 N9_10 O8_10 -177.8(18) . . . . ?
N16_10 Fe1 N9_10 O8_10 39.8(17) . . . . ?
N25_10 Fe1 N9_10 O8_10 -110.1(17) . . . . ?
N19_10 Fe1 N9_10 O8_10 110.5(17) . . . . ?
O8_10 N9_10 C10_10 C11_10 179.5(15) . . . . ?
Fe1 N9_10 C10_10 C11_10 0.6(16) . . . . ?
O8_10 N9_10 C10_10 C10A_10 0(2) . . . . ?
Fe1 N9_10 C10_10 C10A_10 -178.5(14) . . . . ?
N9_10 C10_10 C11_10 N12_10 -2.7(16) . . . . ?
C10A_10 C10_10 C11_10 N12_10 176.5(14) . . . . ?
N9_10 C10_10 C11_10 C11A_10 178.6(15) . . . . ?
C10A_10 C10_10 C11_10 C11A_10 -2.3(19) . . . . ?
C10_10 C11_10 N12_10 O13_10 -179.2(13) . . . . ?
C11A_10 C11_10 N12_10 O13_10 -0.5(18) . . . . ?
C10_10 C11_10 N12_10 Fe1 3.6(15) . . . . ?
C11A_10 C11_10 N12_10 Fe1 -177.7(14) . . . . ?
N22_10 Fe1 N12_10 C11_10 -78.3(13) . . . . ?
N9_10 Fe1 N12_10 C11_10 -2.7(11) . . . . ?
N16_10 Fe1 N12_10 C11_10 64.5(15) . . . . ?
N25_10 Fe1 N12_10 C11_10 -146.6(12) . . . . ?
N19_10 Fe1 N12_10 C11_10 127.9(12) . . . . ?
N22_10 Fe1 N12_10 O13_10 104.8(14) . . . . ?
N9_10 Fe1 N12_10 O13_10 -179.5(15) . . . . ?
N16_10 Fe1 N12_10 O13_10 -112.4(14) . . . . ?
N25_10 Fe1 N12_10 O13_10 36.6(14) . . . . ?
N19_10 Fe1 N12_10 O13_10 -48.9(14) . . . . ?
C11_10 N12_10 O13_10 B14_10 -166.1(13) . . . . ?
Fe1 N12_10 O13_10 B14_10 10.8(19) . . . . ?
N12_10 O13_10 B14_10 O26_10 -66.6(17) . . . . ?
N12_10 O13_10 B14_10 O20_10 57.7(17) . . . . ?
N12_10 O13_10 B14_10 C27_10 176.9(12) . . . . ?
O21_10 B7_10 O15_10 N16_10 -62.7(18) . . . . ?
O8_10 B7_10 O15_10 N16_10 61.7(18) . . . . ?
C1_10 B7_10 O15_10 N16_10 -178.4(13) . . . . ?
B7_10 O15_10 N16_10 C17_10 -168.8(14) . . . . ?
B7_10 O15_10 N16_10 Fe1 4(2) . . . . ?
O15_10 N16_10 C17_10 C17A_10 -3(2) . . . . ?
Fe1 N16_10 C17_10 C17A_10 -176.9(14) . . . . ?
O15_10 N16_10 C17_10 C18_10 177.1(15) . . . . ?
Fe1 N16_10 C17_10 C18_10 3.4(16) . . . . ?
N16_10 C17_10 C18_10 N19_10 -2.4(17) . . . . ?
C17A_10 C17_10 C18_10 N19_10 178.0(15) . . . . ?
N16_10 C17_10 C18_10 C18A_10 175.2(15) . . . . ?
C17A_10 C17_10 C18_10 C18A_10 -4(2) . . . . ?
C17_10 C18_10 N19_10 O20_10 177.8(15) . . . . ?
C18A_10 C18_10 N19_10 O20_10 0(2) . . . . ?
C17_10 C18_10 N19_10 Fe1 0.3(16) . . . . ?
C18A_10 C18_10 N19_10 Fe1 -177.0(14) . . . . ?
C18_10 N19_10 O20_10 B14_10 -172.0(14) . . . . ?
Fe1 N19_10 O20_10 B14_10 5(2) . . . . ?
O26_10 B14_10 O20_10 N19_10 60.9(16) . . . . ?
O13_10 B14_10 O20_10 N19_10 -65.5(18) . . . . ?
C27_10 B14_10 O20_10 N19_10 174.2(12) . . . . ?
O8_10 B7_10 O21_10 N22_10 -63.5(18) . . . . ?
O15_10 B7_10 O21_10 N22_10 59.5(18) . . . . ?
C1_10 B7_10 O21_10 N22_10 174.4(12) . . . . ?
B7_10 O21_10 N22_10 C23_10 -170.6(13) . . . . ?
B7_10 O21_10 N22_10 Fe1 4.7(18) . . . . ?
N9_10 Fe1 N22_10 C23_10 -146.8(12) . . . . ?
N12_10 Fe1 N22_10 C23_10 -73.2(12) . . . . ?
N16_10 Fe1 N22_10 C23_10 130.2(11) . . . . ?
N25_10 Fe1 N22_10 C23_10 -2.1(11) . . . . ?
N19_10 Fe1 N22_10 C23_10 62.5(16) . . . . ?
N9_10 Fe1 N22_10 O21_10 38.2(12) . . . . ?
N12_10 Fe1 N22_10 O21_10 111.8(12) . . . . ?
N16_10 Fe1 N22_10 O21_10 -44.8(12) . . . . ?
N25_10 Fe1 N22_10 O21_10 -177.1(13) . . . . ?
N19_10 Fe1 N22_10 O21_10 -112.5(13) . . . . ?
O21_10 N22_10 C23_10 C24_10 179.2(12) . . . . ?
Fe1 N22_10 C23_10 C24_10 3.9(14) . . . . ?
O21_10 N22_10 C23_10 C23A_10 -1.2(18) . . . . ?
Fe1 N22_10 C23_10 C23A_10 -176.5(12) . . . . ?
N22_10 C23_10 C24_10 N25_10 -4.0(15) . . . . ?
C23A_10 C23_10 C24_10 N25_10 176.4(13) . . . . ?
N22_10 C23_10 C24_10 C24A_10 178.2(13) . . . . ?
C23A_10 C23_10 C24_10 C24A_10 -1.4(18) . . . . ?
C23_10 C24_10 N25_10 O26_10 -172.9(13) . . . . ?
C24A_10 C24_10 N25_10 O26_10 5(2) . . . . ?
C23_10 C24_10 N25_10 Fe1 2.6(16) . . . . ?
C24A_10 C24_10 N25_10 Fe1 -179.7(12) . . . . ?
N22_10 Fe1 N25_10 C24_10 -0.5(12) . . . . ?
N9_10 Fe1 N25_10 C24_10 65.3(17) . . . . ?
N12_10 Fe1 N25_10 C24_10 131.9(13) . . . . ?
N16_10 Fe1 N25_10 C24_10 -74.3(15) . . . . ?
N19_10 Fe1 N25_10 C24_10 -145.8(13) . . . . ?
N22_10 Fe1 N25_10 O26_10 174.7(15) . . . . ?
N9_10 Fe1 N25_10 O26_10 -119.6(14) . . . . ?
N12_10 Fe1 N25_10 O26_10 -52.9(14) . . . . ?
N16_10 Fe1 N25_10 O26_10 100.9(15) . . . . ?
N19_10 Fe1 N25_10 O26_10 29.4(14) . . . . ?
C24_10 N25_10 O26_10 B14_10 -167.2(14) . . . . ?
Fe1 N25_10 O26_10 B14_10 17(2) . . . . ?
O13_10 B14_10 O26_10 N25_10 51.8(18) . . . . ?
O20_10 B14_10 O26_10 N25_10 -74.2(16) . . . . ?
C27_10 B14_10 O26_10 N25_10 170.8(12) . . . . ?
O26_10 B14_10 C27_10 C28_10 -138.0(13) . . . . ?
O13_10 B14_10 C27_10 C28_10 -16.5(18) . . . . ?
O20_10 B14_10 C27_10 C28_10 105.7(15) . . . . ?
O26_10 B14_10 C27_10 C32_10 44.6(16) . . . . ?
O13_10 B14_10 C27_10 C32_10 166.1(12) . . . . ?
O20_10 B14_10 C27_10 C32_10 -71.7(15) . . . . ?
C32_10 C27_10 C28_10 N29_10 0.3(15) . . . . ?
B14_10 C27_10 C28_10 N29_10 -177.2(13) . . . . ?
C27_10 C28_10 N29_10 C30_10 -1.6(16) . . . . ?
C27_10 C28_10 N29_10 Pd1_1 171.5(9) . . . . ?
C28_10 N29_10 C30_10 C31_10 2.6(16) . . . . ?
Pd1_1 N29_10 C30_10 C31_10 -171.0(10) . . . . ?
N29_10 C30_10 C31_10 C32_10 -2.2(17) . . . . ?
C30_10 C31_10 C32_10 C27_10 0.9(16) . . . . ?
C28_10 C27_10 C32_10 C31_10 0.0(14) . . . . ?
B14_10 C27_10 C32_10 C31_10 177.7(14) . . . . ?
N9_10 C10_10 C10A_10 C10B_10 167(2) . . . . ?
C11_10 C10_10 C10A_10 C10B_10 -12(2) . . . . ?
N12_10 C11_10 C11A_10 C11B_10 175.4(17) . . . . ?
C10_10 C11_10 C11A_10 C11B_10 -6(2) . . . . ?
N16_10 C17_10 C17A_10 C17B_10 -162.6(19) . . . . ?
C18_10 C17_10 C17A_10 C17B_10 17(2) . . . . ?
N19_10 C18_10 C18A_10 C18B_10 -164.7(19) . . . . ?
C17_10 C18_10 C18A_10 C18B_10 18(2) . . . . ?
N22_10 C23_10 C23A_10 C23B_10 172.5(15) . . . . ?
C24_10 C23_10 C23A_10 C23B_10 -8(2) . . . . ?
N25_10 C24_10 C24A_10 C24B_10 170.0(18) . . . . ?
C23_10 C24_10 C24A_10 C24B_10 -13(2) . . . . ?
C10_10 C10A_10 C10B_10 C11B_10 39(3) . . . . ?
C10A_10 C10B_10 C11B_10 C11A_10 -48(3) . . . . ?
C11_10 C11A_10 C11B_10 C10B_10 29(3) . . . . ?
C17_10 C17A_10 C17B_10 C18B_10 -41(3) . . . . ?
C17A_10 C17B_10 C18B_10 C18A_10 59(3) . . . . ?
C18_10 C18A_10 C18B_10 C17B_10 -48(3) . . . . ?
C23_10 C23A_10 C23B_10 C24B_10 32(2) . . . . ?
C24_10 C24A_10 C24B_10 C23B_10 37(2) . . . . ?
C23A_10 C23B_10 C24B_10 C24A_10 -49(3) . . . . ?
C6_11 C1_11 C2_11 N3_11 1.7(17) . . . . ?
B7_11 C1_11 C2_11 N3_11 -176.8(17) . . . . ?
C1_11 C2_11 N3_11 C4_11 0.9(19) . . . . ?
C1_11 C2_11 N3_11 Pd2_1 -174.8(12) . . . . ?
C2_11 N3_11 C4_11 C5_11 -2.2(19) . . . . ?
Pd2_1 N3_11 C4_11 C5_11 173.8(13) . . . . ?
N3_11 C4_11 C5_11 C6_11 0.7(19) . . . . ?
C4_11 C5_11 C6_11 C1_11 2.2(19) . . . . ?
C2_11 C1_11 C6_11 C5_11 -3.2(16) . . . . ?
B7_11 C1_11 C6_11 C5_11 175.4(17) . . . . ?
C2_11 C1_11 B7_11 O21_11 21(2) . . . . ?
C6_11 C1_11 B7_11 O21_11 -157.5(17) . . . . ?
C2_11 C1_11 B7_11 O8_11 147.6(16) . . . . ?
C6_11 C1_11 B7_11 O8_11 -31(2) . . . . ?
C2_11 C1_11 B7_11 O15_11 -101.2(16) . . . . ?
C6_11 C1_11 B7_11 O15_11 80.3(17) . . . . ?
O21_11 B7_11 O8_11 N9_11 -57(2) . . . . ?
O15_11 B7_11 O8_11 N9_11 66.3(18) . . . . ?
C1_11 B7_11 O8_11 N9_11 176.6(14) . . . . ?
B7_11 O8_11 N9_11 C10_11 171.0(17) . . . . ?
B7_11 O8_11 N9_11 Fe2 -3(2) . . . . ?
N19_11 Fe2 N9_11 C10_11 74.4(16) . . . . ?
N25_11 Fe2 N9_11 C10_11 -66.2(16) . . . . ?
N12_11 Fe2 N9_11 C10_11 1.2(13) . . . . ?
N22_11 Fe2 N9_11 C10_11 -134.4(14) . . . . ?
N16_11 Fe2 N9_11 C10_11 142.8(14) . . . . ?
N19_11 Fe2 N9_11 O8_11 -112.3(15) . . . . ?
N25_11 Fe2 N9_11 O8_11 107.1(17) . . . . ?
N12_11 Fe2 N9_11 O8_11 174.5(17) . . . . ?
N22_11 Fe2 N9_11 O8_11 38.9(16) . . . . ?
N16_11 Fe2 N9_11 O8_11 -43.9(16) . . . . ?
O8_11 N9_11 C10_11 C11_11 -175.3(15) . . . . ?
Fe2 N9_11 C10_11 C11_11 -1.3(16) . . . . ?
O8_11 N9_11 C10_11 C10A_11 2.0(19) . . . . ?
Fe2 N9_11 C10_11 C10A_11 176.0(14) . . . . ?
N9_11 C10_11 C11_11 N12_11 0.5(17) . . . . ?
C10A_11 C10_11 C11_11 N12_11 -176.8(15) . . . . ?
N9_11 C10_11 C11_11 C11A_11 -177.1(15) . . . . ?
C10A_11 C10_11 C11_11 C11A_11 6(2) . . . . ?
C10_11 C11_11 N12_11 O13_11 -176.6(16) . . . . ?
C11A_11 C11_11 N12_11 O13_11 1(2) . . . . ?
C10_11 C11_11 N12_11 Fe2 0.4(16) . . . . ?
C11A_11 C11_11 N12_11 Fe2 178.0(13) . . . . ?
C11_11 N12_11 O13_11 B14_11 173.7(16) . . . . ?
Fe2 N12_11 O13_11 B14_11 -3(2) . . . . ?
N12_11 O13_11 B14_11 O26_11 61(2) . . . . ?
N12_11 O13_11 B14_11 O20_11 -58.6(18) . . . . ?
N12_11 O13_11 B14_11 C27_11 -176.1(14) . . . . ?
O21_11 B7_11 O15_11 N16_11 61.1(19) . . . . ?
O8_11 B7_11 O15_11 N16_11 -63.8(17) . . . . ?
C1_11 B7_11 O15_11 N16_11 -175.7(13) . . . . ?
B7_11 O15_11 N16_11 C17_11 179.5(15) . . . . ?
B7_11 O15_11 N16_11 Fe2 0(2) . . . . ?
O15_11 N16_11 C17_11 C18_11 -177.7(15) . . . . ?
Fe2 N16_11 C17_11 C18_11 1.8(16) . . . . ?
O15_11 N16_11 C17_11 C17A_11 5(2) . . . . ?
Fe2 N16_11 C17_11 C17A_11 -175.8(15) . . . . ?
N16_11 C17_11 C18_11 N19_11 1.8(17) . . . . ?
C17A_11 C17_11 C18_11 N19_11 179.6(17) . . . . ?
N16_11 C17_11 C18_11 C18A_11 -177.8(15) . . . . ?
C17A_11 C17_11 C18_11 C18A_11 0(2) . . . . ?
C17_11 C18_11 N19_11 O20_11 -177.8(13) . . . . ?
C18A_11 C18_11 N19_11 O20_11 2(2) . . . . ?
C17_11 C18_11 N19_11 Fe2 -4.9(18) . . . . ?
C18A_11 C18_11 N19_11 Fe2 174.7(14) . . . . ?
N9_11 Fe2 N19_11 C18_11 74.3(16) . . . . ?
N25_11 Fe2 N19_11 C18_11 -129.1(14) . . . . ?
N12_11 Fe2 N19_11 C18_11 146.0(14) . . . . ?
N22_11 Fe2 N19_11 C18_11 -61.4(18) . . . . ?
N16_11 Fe2 N19_11 C18_11 4.6(13) . . . . ?
N9_11 Fe2 N19_11 O20_11 -113.3(14) . . . . ?
N25_11 Fe2 N19_11 O20_11 43.3(14) . . . . ?
N12_11 Fe2 N19_11 O20_11 -41.6(14) . . . . ?
N22_11 Fe2 N19_11 O20_11 111.0(15) . . . . ?
N16_11 Fe2 N19_11 O20_11 177.0(15) . . . . ?
C18_11 N19_11 O20_11 B14_11 170.9(16) . . . . ?
Fe2 N19_11 O20_11 B14_11 -2(2) . . . . ?
O26_11 B14_11 O20_11 N19_11 -58.8(19) . . . . ?
O13_11 B14_11 O20_11 N19_11 61.3(17) . . . . ?
C27_11 B14_11 O20_11 N19_11 177.9(12) . . . . ?
O8_11 B7_11 O21_11 N22_11 63(2) . . . . ?
O15_11 B7_11 O21_11 N22_11 -57(2) . . . . ?
C1_11 B7_11 O21_11 N22_11 -175.1(14) . . . . ?
B7_11 O21_11 N22_11 C23_11 173.8(17) . . . . ?
B7_11 O21_11 N22_11 Fe2 -8(2) . . . . ?
N9_11 Fe2 N22_11 C23_11 144.9(14) . . . . ?
N19_11 Fe2 N22_11 C23_11 -68.8(18) . . . . ?
N25_11 Fe2 N22_11 C23_11 1.1(13) . . . . ?
N12_11 Fe2 N22_11 C23_11 71.9(16) . . . . ?
N16_11 Fe2 N22_11 C23_11 -133.3(14) . . . . ?
N9_11 Fe2 N22_11 O21_11 -33.0(17) . . . . ?
N19_11 Fe2 N22_11 O21_11 113.3(16) . . . . ?
N25_11 Fe2 N22_11 O21_11 -176.8(17) . . . . ?
N12_11 Fe2 N22_11 O21_11 -106.0(17) . . . . ?
N16_11 Fe2 N22_11 O21_11 48.8(16) . . . . ?
O21_11 N22_11 C23_11 C24_11 177.6(15) . . . . ?
Fe2 N22_11 C23_11 C24_11 -0.5(18) . . . . ?
O21_11 N22_11 C23_11 C23A_11 3(2) . . . . ?
Fe2 N22_11 C23_11 C23A_11 -175.5(14) . . . . ?
N22_11 C23_11 C24_11 N25_11 -0.7(17) . . . . ?
C23A_11 C23_11 C24_11 N25_11 174.5(15) . . . . ?
N22_11 C23_11 C24_11 C24A_11 -179.0(17) . . . . ?
C23A_11 C23_11 C24_11 C24A_11 -4(2) . . . . ?
C23_11 C24_11 N25_11 O26_11 -177.9(14) . . . . ?
C24A_11 C24_11 N25_11 O26_11 0.4(19) . . . . ?
C23_11 C24_11 N25_11 Fe2 1.6(16) . . . . ?
C24A_11 C24_11 N25_11 Fe2 179.9(15) . . . . ?
N9_11 Fe2 N25_11 C24_11 -72.5(16) . . . . ?
N19_11 Fe2 N25_11 C24_11 137.9(13) . . . . ?
N12_11 Fe2 N25_11 C24_11 -138.4(13) . . . . ?
N22_11 Fe2 N25_11 C24_11 -1.5(12) . . . . ?
N16_11 Fe2 N25_11 C24_11 68.2(14) . . . . ?
N9_11 Fe2 N25_11 O26_11 106.9(14) . . . . ?
N19_11 Fe2 N25_11 O26_11 -42.7(15) . . . . ?
N12_11 Fe2 N25_11 O26_11 41.0(15) . . . . ?
N22_11 Fe2 N25_11 O26_11 177.9(16) . . . . ?
N16_11 Fe2 N25_11 O26_11 -112.4(15) . . . . ?
C24_11 N25_11 O26_11 B14_11 178.4(16) . . . . ?
Fe2 N25_11 O26_11 B14_11 -1(2) . . . . ?
O20_11 B14_11 O26_11 N25_11 60.2(19) . . . . ?
O13_11 B14_11 O26_11 N25_11 -59(2) . . . . ?
C27_11 B14_11 O26_11 N25_11 -178.7(14) . . . . ?
O26_11 B14_11 C27_11 C28_11 -27(2) . . . . ?
O20_11 B14_11 C27_11 C28_11 94.1(17) . . . . ?
O13_11 B14_11 C27_11 C28_11 -148.9(15) . . . . ?
O26_11 B14_11 C27_11 C32_11 150.0(15) . . . . ?
O20_11 B14_11 C27_11 C32_11 -88.6(17) . . . . ?
O13_11 B14_11 C27_11 C32_11 28.3(19) . . . . ?
C32_11 C27_11 C28_11 N29_11 0.3(16) . . . . ?
B14_11 C27_11 C28_11 N29_11 177.7(15) . . . . ?
C27_11 C28_11 N29_11 C30_11 -1.1(17) . . . . ?
C27_11 C28_11 N29_11 Pd3_1 -179.0(11) . . . . ?
C28_11 N29_11 C30_11 C31_11 0.7(18) . . . . ?
Pd3_1 N29_11 C30_11 C31_11 178.8(12) . . . . ?
N29_11 C30_11 C31_11 C32_11 0.3(18) . . . . ?
C30_11 C31_11 C32_11 C27_11 -1.1(17) . . . . ?
C28_11 C27_11 C32_11 C31_11 0.8(15) . . . . ?
B14_11 C27_11 C32_11 C31_11 -176.7(15) . . . . ?
N9_11 C10_11 C10A_11 C10B_11 -169.0(17) . . . . ?
C11_11 C10_11 C10A_11 C10B_11 8(2) . . . . ?
N12_11 C11_11 C11A_11 C11B_11 -161.3(17) . . . . ?
C10_11 C11_11 C11A_11 C11B_11 16(2) . . . . ?
N16_11 C17_11 C17A_11 C17B_11 -163.1(18) . . . . ?
C18_11 C17_11 C17A_11 C17B_11 20(2) . . . . ?
N19_11 C18_11 C18A_11 C18B_11 -166(2) . . . . ?
C17_11 C18_11 C18A_11 C18B_11 13(2) . . . . ?
N22_11 C23_11 C23A_11 C23B_11 167(2) . . . . ?
C24_11 C23_11 C23A_11 C23B_11 -7(2) . . . . ?
N25_11 C24_11 C24A_11 C24B_11 175.0(18) . . . . ?
C23_11 C24_11 C24A_11 C24B_11 -7(2) . . . . ?
C10_11 C10A_11 C10B_11 C11B_11 -44(2) . . . . ?
C10A_11 C10B_11 C11B_11 C11A_11 69(2) . . . . ?
C11_11 C11A_11 C11B_11 C10B_11 -51(2) . . . . ?
C17_11 C17A_11 C17B_11 C18B_11 -50(2) . . . . ?
C18_11 C18A_11 C18B_11 C17B_11 -47(3) . . . . ?
C17A_11 C17B_11 C18B_11 C18A_11 66(2) . . . . ?
C23_11 C23A_11 C23B_11 C24B_11 30(3) . . . . ?
C24_11 C24A_11 C24B_11 C23B_11 29(3) . . . . ?
C23A_11 C23B_11 C24B_11 C24A_11 -44(3) . . . . ?
C6_12 C1_12 C2_12 N3_12 1.3(16) . . . . ?
B7_12 C1_12 C2_12 N3_12 -176.8(15) . . . . ?
C1_12 C2_12 N3_12 C4_12 0.0(17) . . . . ?
C1_12 C2_12 N3_12 Pd3_1 173.7(10) . . . . ?
C2_12 N3_12 C4_12 C5_12 -1.4(17) . . . . ?
Pd3_1 N3_12 C4_12 C5_12 -175.1(11) . . . . ?
N3_12 C4_12 C5_12 C6_12 1.3(18) . . . . ?
C4_12 C5_12 C6_12 C1_12 0.2(18) . . . . ?
C2_12 C1_12 C6_12 C5_12 -1.4(15) . . . . ?
B7_12 C1_12 C6_12 C5_12 176.8(15) . . . . ?
C2_12 C1_12 B7_12 O15_12 17(2) . . . . ?
C6_12 C1_12 B7_12 O15_12 -161.2(14) . . . . ?
C2_12 C1_12 B7_12 O8_12 135.7(15) . . . . ?
C6_12 C1_12 B7_12 O8_12 -42.2(18) . . . . ?
C2_12 C1_12 B7_12 O21_12 -102.6(17) . . . . ?
C6_12 C1_12 B7_12 O21_12 79.5(18) . . . . ?
O15_12 B7_12 O8_12 N9_12 -72.5(18) . . . . ?
O21_12 B7_12 O8_12 N9_12 54(2) . . . . ?
C1_12 B7_12 O8_12 N9_12 170.8(14) . . . . ?
B7_12 O8_12 N9_12 C10_12 -165.9(15) . . . . ?
B7_12 O8_12 N9_12 Fe3 15(2) . . . . ?
O8_12 N9_12 C10_12 C11_12 -178.4(15) . . . . ?
Fe3 N9_12 C10_12 C11_12 1.1(17) . . . . ?
O8_12 N9_12 C10_12 C10A_12 -1(2) . . . . ?
Fe3 N9_12 C10_12 C10A_12 179.0(14) . . . . ?
N9_12 C10_12 C11_12 N12_12 -2.6(18) . . . . ?
C10A_12 C10_12 C11_12 N12_12 179.4(15) . . . . ?
N9_12 C10_12 C11_12 C11A_12 174.2(16) . . . . ?
C10A_12 C10_12 C11_12 C11A_12 -4(2) . . . . ?
C10_12 C11_12 N12_12 O13_12 176.6(17) . . . . ?
C11A_12 C11_12 N12_12 O13_12 0(2) . . . . ?
C10_12 C11_12 N12_12 Fe3 3.0(16) . . . . ?
C11A_12 C11_12 N12_12 Fe3 -173.7(15) . . . . ?
C11_12 N12_12 O13_12 B14_12 -165.3(16) . . . . ?
Fe3 N12_12 O13_12 B14_12 8(2) . . . . ?
N12_12 O13_12 B14_12 O26_12 -66(2) . . . . ?
N12_12 O13_12 B14_12 O20_12 57(2) . . . . ?
N12_12 O13_12 B14_12 C27_12 174.5(15) . . . . ?
O8_12 B7_12 O15_12 N16_12 59.8(19) . . . . ?
O21_12 B7_12 O15_12 N16_12 -68.4(19) . . . . ?
C1_12 B7_12 O15_12 N16_12 175.5(14) . . . . ?
B7_12 O15_12 N16_12 C17_12 -173.8(15) . . . . ?
B7_12 O15_12 N16_12 Fe3 10(2) . . . . ?
N25_12 Fe3 N16_12 C17_12 -69.1(16) . . . . ?
N19_12 Fe3 N16_12 C17_12 8.3(13) . . . . ?
N9_12 Fe3 N16_12 C17_12 137.2(14) . . . . ?
N12_12 Fe3 N16_12 C17_12 75.3(18) . . . . ?
N22_12 Fe3 N16_12 C17_12 -137.7(14) . . . . ?
N25_12 Fe3 N16_12 O15_12 106.9(17) . . . . ?
N19_12 Fe3 N16_12 O15_12 -175.7(18) . . . . ?
N9_12 Fe3 N16_12 O15_12 -46.8(17) . . . . ?
N12_12 Fe3 N16_12 O15_12 -108.8(19) . . . . ?
N22_12 Fe3 N16_12 O15_12 38.2(17) . . . . ?
O15_12 N16_12 C17_12 C18_12 176.9(15) . . . . ?
Fe3 N16_12 C17_12 C18_12 -6.5(17) . . . . ?
O15_12 N16_12 C17_12 C17A_12 0(2) . . . . ?
Fe3 N16_12 C17_12 C17A_12 176.4(16) . . . . ?
N16_12 C17_12 C18_12 N19_12 -0.7(17) . . . . ?
C17A_12 C17_12 C18_12 N19_12 176.9(15) . . . . ?
N16_12 C17_12 C18_12 C18A_12 178.7(15) . . . . ?
C17A_12 C17_12 C18_12 C18A_12 -4(2) . . . . ?
C17_12 C18_12 N19_12 O20_12 173.7(15) . . . . ?
C18A_12 C18_12 N19_12 O20_12 -6(2) . . . . ?
C17_12 C18_12 N19_12 Fe3 7.5(17) . . . . ?
C18A_12 C18_12 N19_12 Fe3 -171.8(14) . . . . ?
N25_12 Fe3 N19_12 C18_12 117.4(14) . . . . ?
N16_12 Fe3 N19_12 C18_12 -8.6(13) . . . . ?
N9_12 Fe3 N19_12 C18_12 -80.2(15) . . . . ?
N12_12 Fe3 N19_12 C18_12 -154.5(14) . . . . ?
N22_12 Fe3 N19_12 C18_12 53.0(19) . . . . ?
N25_12 Fe3 N19_12 O20_12 -47.4(17) . . . . ?
N16_12 Fe3 N19_12 O20_12 -173.4(17) . . . . ?
N9_12 Fe3 N19_12 O20_12 115.0(16) . . . . ?
N12_12 Fe3 N19_12 O20_12 40.7(16) . . . . ?
N22_12 Fe3 N19_12 O20_12 -111.8(18) . . . . ?
C18_12 N19_12 O20_12 B14_12 -160.7(15) . . . . ?
Fe3 N19_12 O20_12 B14_12 5(2) . . . . ?
O13_12 B14_12 O20_12 N19_12 -64(2) . . . . ?
O26_12 B14_12 O20_12 N19_12 59(2) . . . . ?
C27_12 B14_12 O20_12 N19_12 -179.1(14) . . . . ?
O15_12 B7_12 O21_12 N22_12 56(2) . . . . ?
O8_12 B7_12 O21_12 N22_12 -71(2) . . . . ?
C1_12 B7_12 O21_12 N22_12 172.8(17) . . . . ?
B7_12 O21_12 N22_12 C23_12 -157.6(18) . . . . ?
B7_12 O21_12 N22_12 Fe3 14(3) . . . . ?
O21_12 N22_12 C23_12 C23A_12 1(2) . . . . ?
Fe3 N22_12 C23_12 C23A_12 -171.0(19) . . . . ?
O21_12 N22_12 C23_12 C24_12 -179(2) . . . . ?
Fe3 N22_12 C23_12 C24_12 9.2(18) . . . . ?
N22_12 C23_12 C24_12 N25_12 -5.9(18) . . . . ?
C23A_12 C23_12 C24_12 N25_12 174.2(18) . . . . ?
N22_12 C23_12 C24_12 C24A_12 173.8(18) . . . . ?
C23A_12 C23_12 C24_12 C24A_12 -6(2) . . . . ?
C24A_12 C24_12 N25_12 O26_12 -2(2) . . . . ?
C23_12 C24_12 N25_12 O26_12 177.8(18) . . . . ?
C24A_12 C24_12 N25_12 Fe3 -180(2) . . . . ?
C23_12 C24_12 N25_12 Fe3 0(2) . . . . ?
N19_12 Fe3 N25_12 C24_12 -140.9(18) . . . . ?
N16_12 Fe3 N25_12 C24_12 -67(2) . . . . ?
N9_12 Fe3 N25_12 C24_12 64(2) . . . . ?
N12_12 Fe3 N25_12 C24_12 133.3(18) . . . . ?
N22_12 Fe3 N25_12 C24_12 3.6(17) . . . . ?
N19_12 Fe3 N25_12 O26_12 42(2) . . . . ?
N16_12 Fe3 N25_12 O26_12 115(2) . . . . ?
N9_12 Fe3 N25_12 O26_12 -113(2) . . . . ?
N12_12 Fe3 N25_12 O26_12 -44(2) . . . . ?
N22_12 Fe3 N25_12 O26_12 -174(2) . . . . ?
C24_12 N25_12 O26_12 B14_12 -174.0(18) . . . . ?
Fe3 N25_12 O26_12 B14_12 4(3) . . . . ?
O13_12 B14_12 O26_12 N25_12 60(2) . . . . ?
O20_12 B14_12 O26_12 N25_12 -64(2) . . . . ?
C27_12 B14_12 O26_12 N25_12 175.2(17) . . . . ?
O13_12 B14_12 C27_12 C28_12 147.8(14) . . . . ?
O26_12 B14_12 C27_12 C28_12 29(2) . . . . ?
O20_12 B14_12 C27_12 C28_12 -92.7(17) . . . . ?
O13_12 B14_12 C27_12 C32_12 -35.3(19) . . . . ?
O26_12 B14_12 C27_12 C32_12 -154.5(16) . . . . ?
O20_12 B14_12 C27_12 C32_12 84.2(18) . . . . ?
C32_12 C27_12 C28_12 N29_12 -1.0(16) . . . . ?
B14_12 C27_12 C28_12 N29_12 176.0(16) . . . . ?
C27_12 C28_12 N29_12 C30_12 -1.5(18) . . . . ?
C27_12 C28_12 N29_12 Pd4_1 169.4(11) . . . . ?
C28_12 N29_12 C30_12 C31_12 2.0(18) . . . . ?
Pd4_1 N29_12 C30_12 C31_12 -169.1(12) . . . . ?
N29_12 C30_12 C31_12 C32_12 0.1(18) . . . . ?
C30_12 C31_12 C32_12 C27_12 -2.8(18) . . . . ?
C28_12 C27_12 C32_12 C31_12 3.2(16) . . . . ?
B14_12 C27_12 C32_12 C31_12 -173.9(16) . . . . ?
N9_12 C10_12 C10A_12 C10B_12 170(2) . . . . ?
C11_12 C10_12 C10A_12 C10B_12 -12(2) . . . . ?
N12_12 C11_12 C11A_12 C11B_12 164(2) . . . . ?
C10_12 C11_12 C11A_12 C11B_12 -12(2) . . . . ?
N16_12 C17_12 C17A_12 C17B_12 -168.1(19) . . . . ?
C18_12 C17_12 C17A_12 C17B_12 15(2) . . . . ?
N19_12 C18_12 C18A_12 C18B_12 -155.4(19) . . . . ?
C17_12 C18_12 C18A_12 C18B_12 25(2) . . . . ?
N22_12 C23_12 C23A_12 C23B_12 -157(2) . . . . ?
C24_12 C23_12 C23A_12 C23B_12 23(3) . . . . ?
N25_12 C24_12 C24A_12 C24B_12 -160(2) . . . . ?
C23_12 C24_12 C24A_12 C24B_12 20(3) . . . . ?
C10_12 C10A_12 C10B_12 C11B_12 45(3) . . . . ?
C10A_12 C10B_12 C11B_12 C11A_12 -61(3) . . . . ?
C11_12 C11A_12 C11B_12 C10B_12 43(3) . . . . ?
C17_12 C17A_12 C17B_12 C18B_12 -50(2) . . . . ?
C17A_12 C17B_12 C18B_12 C18A_12 71(2) . . . . ?
C18_12 C18A_12 C18B_12 C17B_12 -55(2) . . . . ?
C23_12 C23A_12 C23B_12 C24B_12 -56(3) . . . . ?
C24_12 C24A_12 C24B_12 C23B_12 -52(3) . . . . ?
C23A_12 C23B_12 C24B_12 C24A_12 72(3) . . . . ?
C6_13 C1_13 C2_13 N3_13 -0.6(16) . . . . ?
B7_13 C1_13 C2_13 N3_13 -179.6(15) . . . . ?
C1_13 C2_13 N3_13 C4_13 -1.1(18) . . . . ?
C1_13 C2_13 N3_13 Pd4_1 175.1(11) . . . . ?
C2_13 N3_13 C4_13 C5_13 3.0(19) . . . . ?
Pd4_1 N3_13 C4_13 C5_13 -173.5(12) . . . . ?
N3_13 C4_13 C5_13 C6_13 -3.1(19) . . . . ?
C4_13 C5_13 C6_13 C1_13 1.2(18) . . . . ?
C2_13 C1_13 C6_13 C5_13 0.5(16) . . . . ?
B7_13 C1_13 C6_13 C5_13 179.6(15) . . . . ?
C2_13 C1_13 B7_13 O21_13 -102.1(17) . . . . ?
C6_13 C1_13 B7_13 O21_13 78.9(19) . . . . ?
C2_13 C1_13 B7_13 O8_13 134.9(15) . . . . ?
C6_13 C1_13 B7_13 O8_13 -44.0(19) . . . . ?
C2_13 C1_13 B7_13 O15_13 22(2) . . . . ?
C6_13 C1_13 B7_13 O15_13 -156.9(15) . . . . ?
O21_13 B7_13 O8_13 N9_13 50(2) . . . . ?
O15_13 B7_13 O8_13 N9_13 -73.3(19) . . . . ?
C1_13 B7_13 O8_13 N9_13 170.8(15) . . . . ?
B7_13 O8_13 N9_13 C10_13 -137(2) . . . . ?
B7_13 O8_13 N9_13 Fe4 15(3) . . . . ?
N19_13 Fe4 N9_13 C10_13 -98.4(15) . . . . ?
N22_13 Fe4 N9_13 C10_13 105.6(14) . . . . ?
N12_13 Fe4 N9_13 C10_13 -15.1(15) . . . . ?
N25_13 Fe4 N9_13 C10_13 42(2) . . . . ?
N16_13 Fe4 N9_13 C10_13 -170.7(15) . . . . ?
N19_13 Fe4 N9_13 O8_13 108.1(18) . . . . ?
N22_13 Fe4 N9_13 O8_13 -47.9(18) . . . . ?
N12_13 Fe4 N9_13 O8_13 -169(2) . . . . ?
N25_13 Fe4 N9_13 O8_13 -111.7(19) . . . . ?
N16_13 Fe4 N9_13 O8_13 35.8(18) . . . . ?
O8_13 N9_13 C10_13 C10A_13 -4(2) . . . . ?
Fe4 N9_13 C10_13 C10A_13 -160(2) . . . . ?
O8_13 N9_13 C10_13 C11_13 172.0(19) . . . . ?
Fe4 N9_13 C10_13 C11_13 16.3(19) . . . . ?
N9_13 C10_13 C11_13 N12_13 -8(2) . . . . ?
C10A_13 C10_13 C11_13 N12_13 168(2) . . . . ?
N9_13 C10_13 C11_13 C11A_13 172(2) . . . . ?
C10A_13 C10_13 C11_13 C11A_13 -12(2) . . . . ?
C11A_13 C11_13 N12_13 O13_13 -1(2) . . . . ?
C10_13 C11_13 N12_13 O13_13 178.2(18) . . . . ?
C11A_13 C11_13 N12_13 Fe4 175.5(19) . . . . ?
C10_13 C11_13 N12_13 Fe4 -5(2) . . . . ?
N9_13 Fe4 N12_13 C11_13 11.1(17) . . . . ?
N19_13 Fe4 N12_13 C11_13 132.2(17) . . . . ?
N22_13 Fe4 N12_13 C11_13 -73.2(19) . . . . ?
N25_13 Fe4 N12_13 C11_13 -144.7(17) . . . . ?
N16_13 Fe4 N12_13 C11_13 69(2) . . . . ?
N9_13 Fe4 N12_13 O13_13 -173(2) . . . . ?
N19_13 Fe4 N12_13 O13_13 -51(2) . . . . ?
N22_13 Fe4 N12_13 O13_13 103(2) . . . . ?
N25_13 Fe4 N12_13 O13_13 32(2) . . . . ?
N16_13 Fe4 N12_13 O13_13 -115(2) . . . . ?
C11_13 N12_13 O13_13 B14_13 -162.4(19) . . . . ?
Fe4 N12_13 O13_13 B14_13 21(3) . . . . ?
N12_13 O13_13 B14_13 O20_13 44(2) . . . . ?
N12_13 O13_13 B14_13 O26_13 -76.4(18) . . . . ?
N12_13 O13_13 B14_13 C27_13 169.9(15) . . . . ?
O21_13 B7_13 O15_13 N16_13 -67.4(19) . . . . ?
O8_13 B7_13 O15_13 N16_13 57.1(18) . . . . ?
C1_13 B7_13 O15_13 N16_13 170.0(14) . . . . ?
B7_13 O15_13 N16_13 C17_13 -161.2(16) . . . . ?
B7_13 O15_13 N16_13 Fe4 13(2) . . . . ?
O15_13 N16_13 C17_13 C17A_13 -1(2) . . . . ?
Fe4 N16_13 C17_13 C17A_13 -176.1(16) . . . . ?
O15_13 N16_13 C17_13 C18_13 178.6(15) . . . . ?
Fe4 N16_13 C17_13 C18_13 3.5(16) . . . . ?
N16_13 C17_13 C18_13 N19_13 -3.3(18) . . . . ?
C17A_13 C17_13 C18_13 N19_13 176.3(17) . . . . ?
N16_13 C17_13 C18_13 C18A_13 177.7(16) . . . . ?
C17A_13 C17_13 C18_13 C18A_13 -3(2) . . . . ?
C18A_13 C18_13 N19_13 O20_13 -3(2) . . . . ?
C17_13 C18_13 N19_13 O20_13 177.7(16) . . . . ?
C18A_13 C18_13 N19_13 Fe4 -179.4(16) . . . . ?
C17_13 C18_13 N19_13 Fe4 1.7(18) . . . . ?
N9_13 Fe4 N19_13 C18_13 -72.2(16) . . . . ?
N22_13 Fe4 N19_13 C18_13 64.6(18) . . . . ?
N12_13 Fe4 N19_13 C18_13 -154.0(15) . . . . ?
N25_13 Fe4 N19_13 C18_13 125.9(14) . . . . ?
N16_13 Fe4 N19_13 C18_13 0.1(13) . . . . ?
N9_13 Fe4 N19_13 O20_13 112.1(16) . . . . ?
N22_13 Fe4 N19_13 O20_13 -111.1(16) . . . . ?
N12_13 Fe4 N19_13 O20_13 30.3(16) . . . . ?
N25_13 Fe4 N19_13 O20_13 -49.8(15) . . . . ?
N16_13 Fe4 N19_13 O20_13 -175.6(17) . . . . ?
C18_13 N19_13 O20_13 B14_13 -163.6(17) . . . . ?
Fe4 N19_13 O20_13 B14_13 12(2) . . . . ?
O26_13 B14_13 O20_13 N19_13 56(2) . . . . ?
O13_13 B14_13 O20_13 N19_13 -61(2) . . . . ?
C27_13 B14_13 O20_13 N19_13 175.4(14) . . . . ?
O8_13 B7_13 O21_13 N22_13 -69.7(19) . . . . ?
O15_13 B7_13 O21_13 N22_13 50(2) . . . . ?
C1_13 B7_13 O21_13 N22_13 172.4(13) . . . . ?
B7_13 O21_13 N22_13 C23_13 -161.0(17) . . . . ?
B7_13 O21_13 N22_13 Fe4 19(2) . . . . ?
O21_13 N22_13 C23_13 C24_13 -179.5(14) . . . . ?
Fe4 N22_13 C23_13 C24_13 0.1(16) . . . . ?
O21_13 N22_13 C23_13 C23A_13 -2(2) . . . . ?
Fe4 N22_13 C23_13 C23A_13 177.5(14) . . . . ?
N22_13 C23_13 C24_13 N25_13 -3.1(17) . . . . ?
C23A_13 C23_13 C24_13 N25_13 179.5(15) . . . . ?
N22_13 C23_13 C24_13 C24A_13 172.8(15) . . . . ?
C23A_13 C23_13 C24_13 C24A_13 -5(2) . . . . ?
C23_13 C24_13 N25_13 O26_13 176.8(14) . . . . ?
C24A_13 C24_13 N25_13 O26_13 1(2) . . . . ?
C23_13 C24_13 N25_13 Fe4 4.7(16) . . . . ?
C24A_13 C24_13 N25_13 Fe4 -170.9(14) . . . . ?
C24_13 N25_13 O26_13 B14_13 -159.4(15) . . . . ?
Fe4 N25_13 O26_13 B14_13 12(2) . . . . ?
O20_13 B14_13 O26_13 N25_13 -67.9(18) . . . . ?
O13_13 B14_13 O26_13 N25_13 59.2(16) . . . . ?
C27_13 B14_13 O26_13 N25_13 170.8(13) . . . . ?
O20_13 B14_13 C27_13 C28_13 -99.6(18) . . . . ?
O26_13 B14_13 C27_13 C28_13 20(2) . . . . ?
O13_13 B14_13 C27_13 C28_13 129.9(16) . . . . ?
O20_13 B14_13 C27_13 C32_13 80.7(18) . . . . ?
O26_13 B14_13 C27_13 C32_13 -159.5(14) . . . . ?
O13_13 B14_13 C27_13 C32_13 -49.8(19) . . . . ?
C32_13 C27_13 C28_13 N29_13 -1.3(16) . . . . ?
B14_13 C27_13 C28_13 N29_13 179.0(15) . . . . ?
C27_13 C28_13 N29_13 C30_13 0.3(17) . . . . ?
C27_13 C28_13 N29_13 Pd1_1 176.2(11) . . . . ?
C28_13 N29_13 C30_13 C31_13 0.7(18) . . . . ?
Pd1_1 N29_13 C30_13 C31_13 -175.6(12) . . . . ?
N29_13 C30_13 C31_13 C32_13 -0.5(18) . . . . ?
C30_13 C31_13 C32_13 C27_13 -0.7(17) . . . . ?
C28_13 C27_13 C32_13 C31_13 1.5(15) . . . . ?
B14_13 C27_13 C32_13 C31_13 -178.8(15) . . . . ?
N9_13 C10_13 C10A_13 C10B_13 -161(3) . . . . ?
C11_13 C10_13 C10A_13 C10B_13 23(3) . . . . ?
N12_13 C11_13 C11A_13 C11B_13 176(3) . . . . ?
C10_13 C11_13 C11A_13 C11B_13 -4(3) . . . . ?
N16_13 C17_13 C17A_13 C17B_13 -168(2) . . . . ?
C18_13 C17_13 C17A_13 C17B_13 13(2) . . . . ?
N19_13 C18_13 C18A_13 C18B_13 -154(2) . . . . ?
C17_13 C18_13 C18A_13 C18B_13 25(2) . . . . ?
N22_13 C23_13 C23A_13 C23B_13 -150.2(19) . . . . ?
C24_13 C23_13 C23A_13 C23B_13 27(2) . . . . ?
N25_13 C24_13 C24A_13 C24B_13 -175.9(19) . . . . ?
C23_13 C24_13 C24A_13 C24B_13 9(2) . . . . ?
C10_13 C10A_13 C10B_13 C11B_13 -23(5) . . . . ?
C11_13 C11A_13 C11B_13 C10B_13 6(5) . . . . ?
C10A_13 C10B_13 C11B_13 C11A_13 7(6) . . . . ?
C17_13 C17A_13 C17B_13 C18B_13 -46(2) . . . . ?
C17A_13 C17B_13 C18B_13 C18A_13 73(2) . . . . ?
C18_13 C18A_13 C18B_13 C17B_13 -58(2) . . . . ?
C23_13 C23A_13 C23B_13 C24B_13 -53(2) . . . . ?
C23A_13 C23B_13 C24B_13 C24A_13 64(3) . . . . ?
C24_13 C24A_13 C24B_13 C23B_13 -39(3) . . . . ?
C6_14 C1_14 C2_14 N3_14 1.4(16) . . . . ?
B7_14 C1_14 C2_14 N3_14 -177.8(16) . . . . ?
C1_14 C2_14 N3_14 C4_14 0.3(18) . . . . ?
C1_14 C2_14 N3_14 Pd1_1 -179.6(12) . . . . ?
C2_14 N3_14 C4_14 C5_14 -1.6(19) . . . . ?
Pd1_1 N3_14 C4_14 C5_14 178.4(13) . . . . ?
N3_14 C4_14 C5_14 C6_14 1.0(18) . . . . ?
C4_14 C5_14 C6_14 C1_14 0.8(18) . . . . ?
C2_14 C1_14 C6_14 C5_14 -1.9(16) . . . . ?
B7_14 C1_14 C6_14 C5_14 177.4(16) . . . . ?
C2_14 C1_14 B7_14 O21_14 -21(2) . . . . ?
C6_14 C1_14 B7_14 O21_14 160.2(15) . . . . ?
C2_14 C1_14 B7_14 O8_14 -143.9(14) . . . . ?
C6_14 C1_14 B7_14 O8_14 37.0(18) . . . . ?
C2_14 C1_14 B7_14 O15_14 99.8(15) . . . . ?
C6_14 C1_14 B7_14 O15_14 -79.4(15) . . . . ?
O21_14 B7_14 O8_14 N9_14 57.2(17) . . . . ?
O15_14 B7_14 O8_14 N9_14 -66.8(14) . . . . ?
C1_14 B7_14 O8_14 N9_14 -178.0(11) . . . . ?
B7_14 O8_14 N9_14 C10_14 -166.6(13) . . . . ?
B7_14 O8_14 N9_14 Fe5 8.1(18) . . . . ?
N19_14 Fe5 N9_14 C10_14 -74.7(13) . . . . ?
N22_14 Fe5 N9_14 C10_14 129.5(12) . . . . ?
N25_14 Fe5 N9_14 C10_14 63.8(14) . . . . ?
N16_14 Fe5 N9_14 C10_14 -146.7(12) . . . . ?
N12_14 Fe5 N9_14 C10_14 0.4(11) . . . . ?
N19_14 Fe5 N9_14 O8_14 110.9(11) . . . . ?
N22_14 Fe5 N9_14 O8_14 -44.9(12) . . . . ?
N25_14 Fe5 N9_14 O8_14 -110.6(12) . . . . ?
N16_14 Fe5 N9_14 O8_14 38.9(12) . . . . ?
N12_14 Fe5 N9_14 O8_14 -174.0(13) . . . . ?
O8_14 N9_14 C10_14 C11_14 177.4(11) . . . . ?
Fe5 N9_14 C10_14 C11_14 2.4(15) . . . . ?
O8_14 N9_14 C10_14 C10A_14 -2.4(18) . . . . ?
Fe5 N9_14 C10_14 C10A_14 -177.3(12) . . . . ?
N9_14 C10_14 C11_14 N12_14 -5.0(14) . . . . ?
C10A_14 C10_14 C11_14 N12_14 174.7(13) . . . . ?
N9_14 C10_14 C11_14 C11A_14 170.8(13) . . . . ?
C10A_14 C10_14 C11_14 C11A_14 -9.4(18) . . . . ?
C10_14 C11_14 N12_14 O13_14 178.1(11) . . . . ?
C11A_14 C11_14 N12_14 O13_14 2.4(18) . . . . ?
C10_14 C11_14 N12_14 Fe5 5.8(14) . . . . ?
C11A_14 C11_14 N12_14 Fe5 -170.0(11) . . . . ?
C11_14 N12_14 O13_14 B14_14 -163.7(13) . . . . ?
Fe5 N12_14 O13_14 B14_14 8.2(16) . . . . ?
N12_14 O13_14 B14_14 O26_14 -65.2(14) . . . . ?
N12_14 O13_14 B14_14 O20_14 56.8(13) . . . . ?
N12_14 O13_14 B14_14 C27_14 173.1(10) . . . . ?
O21_14 B7_14 O15_14 N16_14 -68.4(15) . . . . ?
O8_14 B7_14 O15_14 N16_14 55.9(14) . . . . ?
C1_14 B7_14 O15_14 N16_14 169.1(10) . . . . ?
B7_14 O15_14 N16_14 C17_14 -165.9(13) . . . . ?
B7_14 O15_14 N16_14 Fe5 9.9(17) . . . . ?
N9_14 Fe5 N16_14 C17_14 126.0(12) . . . . ?
N19_14 Fe5 N16_14 C17_14 -1.1(11) . . . . ?
N22_14 Fe5 N16_14 C17_14 -147.7(12) . . . . ?
N25_14 Fe5 N16_14 C17_14 -76.2(13) . . . . ?
N12_14 Fe5 N16_14 C17_14 64.1(16) . . . . ?
N9_14 Fe5 N16_14 O15_14 -49.6(12) . . . . ?
N19_14 Fe5 N16_14 O15_14 -176.7(13) . . . . ?
N22_14 Fe5 N16_14 O15_14 36.7(12) . . . . ?
N25_14 Fe5 N16_14 O15_14 108.2(12) . . . . ?
N12_14 Fe5 N16_14 O15_14 -111.5(12) . . . . ?
O15_14 N16_14 C17_14 C18_14 179.3(12) . . . . ?
Fe5 N16_14 C17_14 C18_14 3.3(15) . . . . ?
O15_14 N16_14 C17_14 C17A_14 -1.6(18) . . . . ?
Fe5 N16_14 C17_14 C17A_14 -177.6(12) . . . . ?
N16_14 C17_14 C18_14 N19_14 -4.4(15) . . . . ?
C17A_14 C17_14 C18_14 N19_14 176.4(13) . . . . ?
N16_14 C17_14 C18_14 C18A_14 175.8(13) . . . . ?
C17A_14 C17_14 C18_14 C18A_14 -3.3(18) . . . . ?
C17_14 C18_14 N19_14 O20_14 -179.6(12) . . . . ?
C18A_14 C18_14 N19_14 O20_14 0.1(18) . . . . ?
C17_14 C18_14 N19_14 Fe5 3.9(14) . . . . ?
C18A_14 C18_14 N19_14 Fe5 -176.4(12) . . . . ?
N9_14 Fe5 N19_14 C18_14 -77.3(12) . . . . ?
N22_14 Fe5 N19_14 C18_14 61.1(14) . . . . ?
N25_14 Fe5 N19_14 C18_14 126.4(11) . . . . ?
N16_14 Fe5 N19_14 C18_14 -1.8(11) . . . . ?
N12_14 Fe5 N19_14 C18_14 -148.6(11) . . . . ?
N9_14 Fe5 N19_14 O20_14 106.5(12) . . . . ?
N22_14 Fe5 N19_14 O20_14 -115.2(12) . . . . ?
N25_14 Fe5 N19_14 O20_14 -49.9(12) . . . . ?
N16_14 Fe5 N19_14 O20_14 -178.0(12) . . . . ?
N12_14 Fe5 N19_14 O20_14 35.2(12) . . . . ?
C18_14 N19_14 O20_14 B14_14 -162.3(13) . . . . ?
Fe5 N19_14 O20_14 B14_14 14.0(17) . . . . ?
O26_14 B14_14 O20_14 N19_14 52.2(17) . . . . ?
O13_14 B14_14 O20_14 N19_14 -70.2(13) . . . . ?
C27_14 B14_14 O20_14 N19_14 175.8(11) . . . . ?
O8_14 B7_14 O21_14 N22_14 -67.0(17) . . . . ?
O15_14 B7_14 O21_14 N22_14 56.8(16) . . . . ?
C1_14 B7_14 O21_14 N22_14 172.7(13) . . . . ?
B7_14 O21_14 N22_14 C23_14 -164.8(15) . . . . ?
B7_14 O21_14 N22_14 Fe5 12(2) . . . . ?
O21_14 N22_14 C23_14 C24_14 -179.8(13) . . . . ?
Fe5 N22_14 C23_14 C24_14 3.4(15) . . . . ?
O21_14 N22_14 C23_14 C23A_14 1.7(19) . . . . ?
Fe5 N22_14 C23_14 C23A_14 -175.1(13) . . . . ?
N22_14 C23_14 C24_14 N25_14 -2.3(16) . . . . ?
C23A_14 C23_14 C24_14 N25_14 176.3(14) . . . . ?
N22_14 C23_14 C24_14 C24A_14 178.0(14) . . . . ?
C23A_14 C23_14 C24_14 C24A_14 -3.4(18) . . . . ?
C23_14 C24_14 N25_14 O26_14 179.9(13) . . . . ?
C24A_14 C24_14 N25_14 O26_14 -0.4(18) . . . . ?
C23_14 C24_14 N25_14 Fe5 0.2(15) . . . . ?
C24A_14 C24_14 N25_14 Fe5 179.9(13) . . . . ?
C24_14 N25_14 O26_14 B14_14 -168.4(13) . . . . ?
Fe5 N25_14 O26_14 B14_14 11.2(17) . . . . ?
O13_14 B14_14 O26_14 N25_14 54.6(15) . . . . ?
O20_14 B14_14 O26_14 N25_14 -65.0(16) . . . . ?
C27_14 B14_14 O26_14 N25_14 172.9(12) . . . . ?
O26_14 B14_14 C27_14 C28_14 17.9(17) . . . . ?
O13_14 B14_14 C27_14 C28_14 139.7(12) . . . . ?
O20_14 B14_14 C27_14 C28_14 -105.4(14) . . . . ?
O26_14 B14_14 C27_14 C32_14 -163.0(12) . . . . ?
O13_14 B14_14 C27_14 C32_14 -41.2(15) . . . . ?
O20_14 B14_14 C27_14 C32_14 73.6(15) . . . . ?
C32_14 C27_14 C28_14 N29_14 0.6(14) . . . . ?
B14_14 C27_14 C28_14 N29_14 179.7(12) . . . . ?
C27_14 C28_14 N29_14 C30_14 1.5(15) . . . . ?
C27_14 C28_14 N29_14 Pd5_1 178.2(9) . . . . ?
C28_14 N29_14 C30_14 C31_14 -2.8(16) . . . . ?
Pd5_1 N29_14 C30_14 C31_14 -179.6(10) . . . . ?
N29_14 C30_14 C31_14 C32_14 1.9(16) . . . . ?
C30_14 C31_14 C32_14 C27_14 0.4(15) . . . . ?
C28_14 C27_14 C32_14 C31_14 -1.5(13) . . . . ?
B14_14 C27_14 C32_14 C31_14 179.4(12) . . . . ?
N9_14 C10_14 C10A_14 C10B_14 173.9(15) . . . . ?
C11_14 C10_14 C10A_14 C10B_14 -5.8(18) . . . . ?
N12_14 C11_14 C11A_14 C11B_14 164.6(15) . . . . ?
C10_14 C11_14 C11A_14 C11B_14 -10.6(18) . . . . ?
N16_14 C17_14 C17A_14 C17B_14 171.9(17) . . . . ?
C18_14 C17_14 C17A_14 C17B_14 -9(2) . . . . ?
N19_14 C18_14 C18A_14 C18B_14 165.9(15) . . . . ?
C17_14 C18_14 C18A_14 C18B_14 -14.4(19) . . . . ?
N22_14 C23_14 C23A_14 C23B_14 165.1(17) . . . . ?
C24_14 C23_14 C23A_14 C23B_14 -13(2) . . . . ?
N25_14 C24_14 C24A_14 C24B_14 168.8(17) . . . . ?
C23_14 C24_14 C24A_14 C24B_14 -12(2) . . . . ?
C10_14 C10A_14 C10B_14 C11B_14 40.8(19) . . . . ?
C10A_14 C10B_14 C11B_14 C11A_14 -65(2) . . . . ?
C11_14 C11A_14 C11B_14 C10B_14 46.2(19) . . . . ?
C17_14 C17A_14 C17B_14 C18B_14 41(2) . . . . ?
C17A_14 C17B_14 C18B_14 C18A_14 -60(2) . . . . ?
C18_14 C18A_14 C18B_14 C17B_14 43(2) . . . . ?
C23_14 C23A_14 C23B_14 C24B_14 45(2) . . . . ?
C23A_14 C23B_14 C24B_14 C24A_14 -62(2) . . . . ?
C24_14 C24A_14 C24B_14 C23B_14 44(2) . . . . ?
C6_15 C1_15 C2_15 N3_15 1.3(16) . . . . ?
B7_15 C1_15 C2_15 N3_15 177.5(16) . . . . ?
C1_15 C2_15 N3_15 C4_15 -0.6(18) . . . . ?
C1_15 C2_15 N3_15 Pd5_1 -178.0(10) . . . . ?
C2_15 N3_15 C4_15 C5_15 -1.0(19) . . . . ?
Pd5_1 N3_15 C4_15 C5_15 176.5(11) . . . . ?
N3_15 C4_15 C5_15 C6_15 1.8(18) . . . . ?
C4_15 C5_15 C6_15 C1_15 -1.1(18) . . . . ?
C2_15 C1_15 C6_15 C5_15 -0.4(16) . . . . ?
B7_15 C1_15 C6_15 C5_15 -176.7(16) . . . . ?
C2_15 C1_15 B7_15 O21_15 15(2) . . . . ?
C6_15 C1_15 B7_15 O21_15 -168.8(17) . . . . ?
C2_15 C1_15 B7_15 O15_15 136.2(15) . . . . ?
C6_15 C1_15 B7_15 O15_15 -47.9(19) . . . . ?
C2_15 C1_15 B7_15 O8_15 -112.2(16) . . . . ?
C6_15 C1_15 B7_15 O8_15 63.8(19) . . . . ?
O21_15 B7_15 O8_15 N9_15 47(2) . . . . ?
O15_15 B7_15 O8_15 N9_15 -73.0(18) . . . . ?
C1_15 B7_15 O8_15 N9_15 173.6(15) . . . . ?
B7_15 O8_15 N9_15 C10_15 -168.5(17) . . . . ?
B7_15 O8_15 N9_15 Fe12 17(2) . . . . ?
N16_15 Fe12 N9_15 C10_15 -139.8(15) . . . . ?
N19_15 Fe12 N9_15 C10_15 -67.3(17) . . . . ?
N22_15 Fe12 N9_15 C10_15 134.2(15) . . . . ?
N12_15 Fe12 N9_15 C10_15 5.4(14) . . . . ?
N25_15 Fe12 N9_15 C10_15 66.4(18) . . . . ?
N16_15 Fe12 N9_15 O8_15 34.3(17) . . . . ?
N19_15 Fe12 N9_15 O8_15 106.8(17) . . . . ?
N22_15 Fe12 N9_15 O8_15 -51.7(17) . . . . ?
N12_15 Fe12 N9_15 O8_15 179.4(18) . . . . ?
N25_15 Fe12 N9_15 O8_15 -119.5(16) . . . . ?
O8_15 N9_15 C10_15 C11_15 -179.7(17) . . . . ?
Fe12 N9_15 C10_15 C11_15 -5.1(18) . . . . ?
O8_15 N9_15 C10_15 C10A_15 1(2) . . . . ?
Fe12 N9_15 C10_15 C10A_15 175.2(17) . . . . ?
N9_15 C10_15 C11_15 N12_15 1.1(17) . . . . ?
C10A_15 C10_15 C11_15 N12_15 -179.2(17) . . . . ?
N9_15 C10_15 C11_15 C11A_15 176.3(17) . . . . ?
C10A_15 C10_15 C11_15 C11A_15 -4(2) . . . . ?
C10_15 C11_15 N12_15 O13_15 173.1(16) . . . . ?
C11A_15 C11_15 N12_15 O13_15 -2(2) . . . . ?
C10_15 C11_15 N12_15 Fe12 3.3(18) . . . . ?
C11A_15 C11_15 N12_15 Fe12 -171.5(17) . . . . ?
N16_15 Fe12 N12_15 C11_15 59(2) . . . . ?
N19_15 Fe12 N12_15 C11_15 127.5(15) . . . . ?
N22_15 Fe12 N12_15 C11_15 -79.5(16) . . . . ?
N9_15 Fe12 N12_15 C11_15 -4.8(14) . . . . ?
N25_15 Fe12 N12_15 C11_15 -149.9(15) . . . . ?
N16_15 Fe12 N12_15 O13_15 -110.2(17) . . . . ?
N19_15 Fe12 N12_15 O13_15 -41.2(16) . . . . ?
N22_15 Fe12 N12_15 O13_15 111.8(16) . . . . ?
N9_15 Fe12 N12_15 O13_15 -173.5(17) . . . . ?
N25_15 Fe12 N12_15 O13_15 41.4(16) . . . . ?
C11_15 N12_15 O13_15 B14_15 -167.9(16) . . . . ?
Fe12 N12_15 O13_15 B14_15 2(2) . . . . ?
N12_15 O13_15 B14_15 O20_15 60.6(18) . . . . ?
N12_15 O13_15 B14_15 O26_15 -63(2) . . . . ?
N12_15 O13_15 B14_15 C27_15 174.3(14) . . . . ?
O21_15 B7_15 O15_15 N16_15 -63(2) . . . . ?
O8_15 B7_15 O15_15 N16_15 59.4(18) . . . . ?
C1_15 B7_15 O15_15 N16_15 174.3(14) . . . . ?
B7_15 O15_15 N16_15 C17_15 -161.2(17) . . . . ?
B7_15 O15_15 N16_15 Fe12 9(3) . . . . ?
N19_15 Fe12 N16_15 C17_15 -12.7(16) . . . . ?
N22_15 Fe12 N16_15 C17_15 -155.0(16) . . . . ?
N9_15 Fe12 N16_15 C17_15 119.0(16) . . . . ?
N12_15 Fe12 N16_15 C17_15 58(2) . . . . ?
N25_15 Fe12 N16_15 C17_15 -83.3(18) . . . . ?
N19_15 Fe12 N16_15 O15_15 178(2) . . . . ?
N22_15 Fe12 N16_15 O15_15 36.2(18) . . . . ?
N9_15 Fe12 N16_15 O15_15 -49.8(18) . . . . ?
N12_15 Fe12 N16_15 O15_15 -111.1(19) . . . . ?
N25_15 Fe12 N16_15 O15_15 107.8(18) . . . . ?
O15_15 N16_15 C17_15 C17A_15 3(2) . . . . ?
Fe12 N16_15 C17_15 C17A_15 -167.5(18) . . . . ?
O15_15 N16_15 C17_15 C18_15 -177.2(16) . . . . ?
Fe12 N16_15 C17_15 C18_15 12.3(19) . . . . ?
N16_15 C17_15 C18_15 N19_15 -3.8(18) . . . . ?
C17A_15 C17_15 C18_15 N19_15 176.1(18) . . . . ?
N16_15 C17_15 C18_15 C18A_15 177.7(18) . . . . ?
C17A_15 C17_15 C18_15 C18A_15 -3(2) . . . . ?
C18A_15 C18_15 N19_15 O20_15 1(2) . . . . ?
C17_15 C18_15 N19_15 O20_15 -177.6(16) . . . . ?
C18A_15 C18_15 N19_15 Fe12 172.8(17) . . . . ?
C17_15 C18_15 N19_15 Fe12 -5.7(18) . . . . ?
N16_15 Fe12 N19_15 C18_15 9.6(15) . . . . ?
N22_15 Fe12 N19_15 C18_15 81.3(18) . . . . ?
N9_15 Fe12 N19_15 C18_15 -64.2(17) . . . . ?
N12_15 Fe12 N19_15 C18_15 -133.4(15) . . . . ?
N25_15 Fe12 N19_15 C18_15 144.0(15) . . . . ?
N16_15 Fe12 N19_15 O20_15 -179.9(19) . . . . ?
N22_15 Fe12 N19_15 O20_15 -108.3(18) . . . . ?
N9_15 Fe12 N19_15 O20_15 106.3(18) . . . . ?
N12_15 Fe12 N19_15 O20_15 37.1(17) . . . . ?
N25_15 Fe12 N19_15 O20_15 -45.5(17) . . . . ?
C18_15 N19_15 O20_15 B14_15 179.1(16) . . . . ?
Fe12 N19_15 O20_15 B14_15 8(2) . . . . ?
O13_15 B14_15 O20_15 N19_15 -65.9(18) . . . . ?
O26_15 B14_15 O20_15 N19_15 57(2) . . . . ?
C27_15 B14_15 O20_15 N19_15 179.1(13) . . . . ?
O15_15 B7_15 O21_15 N22_15 56(2) . . . . ?
O8_15 B7_15 O21_15 N22_15 -60(2) . . . . ?
C1_15 B7_15 O21_15 N22_15 174.9(16) . . . . ?
B7_15 O21_15 N22_15 C23_15 -174.8(19) . . . . ?
B7_15 O21_15 N22_15 Fe12 7(3) . . . . ?
N16_15 Fe12 N22_15 C23_15 136.4(16) . . . . ?
N19_15 Fe12 N22_15 C23_15 66(2) . . . . ?
N9_15 Fe12 N22_15 C23_15 -139.7(16) . . . . ?
N12_15 Fe12 N22_15 C23_15 -68.9(17) . . . . ?
N25_15 Fe12 N22_15 C23_15 2.8(14) . . . . ?
N16_15 Fe12 N22_15 O21_15 -45.0(18) . . . . ?
N19_15 Fe12 N22_15 O21_15 -115.0(18) . . . . ?
N9_15 Fe12 N22_15 O21_15 39.0(18) . . . . ?
N12_15 Fe12 N22_15 O21_15 109.8(17) . . . . ?
N25_15 Fe12 N22_15 O21_15 -178.5(19) . . . . ?
O21_15 N22_15 C23_15 C23A_15 -1(2) . . . . ?
Fe12 N22_15 C23_15 C23A_15 177.9(17) . . . . ?
O21_15 N22_15 C23_15 C24_15 177.3(17) . . . . ?
Fe12 N22_15 C23_15 C24_15 -4.0(19) . . . . ?
N22_15 C23_15 C24_15 N25_15 3.0(18) . . . . ?
C23A_15 C23_15 C24_15 N25_15 -178.7(17) . . . . ?
N22_15 C23_15 C24_15 C24A_15 -175.4(18) . . . . ?
C23A_15 C23_15 C24_15 C24A_15 3(2) . . . . ?
C24A_15 C24_15 N25_15 O26_15 -4(2) . . . . ?
C23_15 C24_15 N25_15 O26_15 177.6(17) . . . . ?
C24A_15 C24_15 N25_15 Fe12 177.4(17) . . . . ?
C23_15 C24_15 N25_15 Fe12 -0.9(17) . . . . ?
C24_15 N25_15 O26_15 B14_15 -170.3(16) . . . . ?
Fe12 N25_15 O26_15 B14_15 8(2) . . . . ?
O20_15 B14_15 O26_15 N25_15 -65(2) . . . . ?
O13_15 B14_15 O26_15 N25_15 57(2) . . . . ?
C27_15 B14_15 O26_15 N25_15 177.1(16) . . . . ?
O20_15 B14_15 C27_15 C28_15 -134.4(15) . . . . ?
O13_15 B14_15 C27_15 C28_15 109.0(16) . . . . ?
O26_15 B14_15 C27_15 C28_15 -13(2) . . . . ?
O20_15 B14_15 C27_15 C32_15 50.5(18) . . . . ?
O13_15 B14_15 C27_15 C32_15 -66.1(18) . . . . ?
O26_15 B14_15 C27_15 C32_15 171.9(15) . . . . ?
C32_15 C27_15 C28_15 N29_15 -0.2(16) . . . . ?
B14_15 C27_15 C28_15 N29_15 -175.5(16) . . . . ?
C27_15 C28_15 N29_15 C30_15 -0.2(18) . . . . ?
C27_15 C28_15 N29_15 Pd3_1 171.8(11) . . . . ?
C28_15 N29_15 C30_15 C31_15 1.0(18) . . . . ?
Pd3_1 N29_15 C30_15 C31_15 -171.5(12) . . . . ?
N29_15 C30_15 C31_15 C32_15 -1.3(18) . . . . ?
C30_15 C31_15 C32_15 C27_15 0.9(18) . . . . ?
C28_15 C27_15 C32_15 C31_15 -0.2(15) . . . . ?
B14_15 C27_15 C32_15 C31_15 175.4(16) . . . . ?
N9_15 C10_15 C10A_15 C10B_15 178(2) . . . . ?
C11_15 C10_15 C10A_15 C10B_15 -2(3) . . . . ?
N12_15 C11_15 C11A_15 C11B_15 153(2) . . . . ?
C10_15 C11_15 C11A_15 C11B_15 -21(2) . . . . ?
N16_15 C17_15 C17A_15 C17B_15 -154(2) . . . . ?
C18_15 C17_15 C17A_15 C17B_15 27(3) . . . . ?
N19_15 C18_15 C18A_15 C18B_15 -169(3) . . . . ?
C17_15 C18_15 C18A_15 C18B_15 9(3) . . . . ?
N22_15 C23_15 C23A_15 C23B_15 167(2) . . . . ?
C24_15 C23_15 C23A_15 C23B_15 -11(3) . . . . ?
N25_15 C24_15 C24A_15 C24B_15 -151(2) . . . . ?
C23_15 C24_15 C24A_15 C24B_15 27(3) . . . . ?
C10_15 C10A_15 C10B_15 C11B_15 36(3) . . . . ?
C10A_15 C10B_15 C11B_15 C11A_15 -62(3) . . . . ?
C11_15 C11A_15 C11B_15 C10B_15 53(3) . . . . ?
C17_15 C17A_15 C17B_15 C18B_15 -59(3) . . . . ?
C18_15 C18A_15 C18B_15 C17B_15 -41(3) . . . . ?
C17A_15 C17B_15 C18B_15 C18A_15 68(3) . . . . ?
C23_15 C23A_15 C23B_15 C24B_15 -13(4) . . . . ?
C23A_15 C23B_15 C24B_15 C24A_15 43(4) . . . . ?
C24_15 C24A_15 C24B_15 C23B_15 -47(3) . . . . ?
C6_16 C1_16 C2_16 N3_16 2.4(17) . . . . ?
B7_16 C1_16 C2_16 N3_16 -175.0(17) . . . . ?
C1_16 C2_16 N3_16 C4_16 -2.1(19) . . . . ?
C1_16 C2_16 N3_16 Pd3_1 177.4(13) . . . . ?
C2_16 N3_16 C4_16 C5_16 -0.2(19) . . . . ?
Pd3_1 N3_16 C4_16 C5_16 -179.8(14) . . . . ?
N3_16 C4_16 C5_16 C6_16 2.0(19) . . . . ?
C4_16 C5_16 C6_16 C1_16 -1.6(18) . . . . ?
C2_16 C1_16 C6_16 C5_16 -0.4(16) . . . . ?
B7_16 C1_16 C6_16 C5_16 177.1(17) . . . . ?
C2_16 C1_16 B7_16 O15_16 106.7(17) . . . . ?
C6_16 C1_16 B7_16 O15_16 -70.6(19) . . . . ?
C2_16 C1_16 B7_16 O8_16 -140.9(15) . . . . ?
C6_16 C1_16 B7_16 O8_16 41.8(19) . . . . ?
C2_16 C1_16 B7_16 O21_16 -17(2) . . . . ?
C6_16 C1_16 B7_16 O21_16 166.1(16) . . . . ?
O15_16 B7_16 O8_16 N9_16 -60.4(17) . . . . ?
O21_16 B7_16 O8_16 N9_16 61(2) . . . . ?
C1_16 B7_16 O8_16 N9_16 -176.4(13) . . . . ?
B7_16 O8_16 N9_16 C10_16 -174.8(16) . . . . ?
B7_16 O8_16 N9_16 Fe6 -3(2) . . . . ?
O8_16 N9_16 C10_16 C11_16 174.9(15) . . . . ?
Fe6 N9_16 C10_16 C11_16 2.8(17) . . . . ?
O8_16 N9_16 C10_16 C10A_16 -8(2) . . . . ?
Fe6 N9_16 C10_16 C10A_16 179.9(15) . . . . ?
N9_16 C10_16 C11_16 N12_16 0.2(17) . . . . ?
C10A_16 C10_16 C11_16 N12_16 -177.0(16) . . . . ?
N9_16 C10_16 C11_16 C11A_16 -178.7(16) . . . . ?
C10A_16 C10_16 C11_16 C11A_16 4(2) . . . . ?
C10_16 C11_16 N12_16 O13_16 -177.6(15) . . . . ?
C11A_16 C11_16 N12_16 O13_16 1(2) . . . . ?
C10_16 C11_16 N12_16 Fe6 -3.3(17) . . . . ?
C11A_16 C11_16 N12_16 Fe6 175.5(15) . . . . ?
C11_16 N12_16 O13_16 B14_16 -178.0(15) . . . . ?
Fe6 N12_16 O13_16 B14_16 8(2) . . . . ?
N12_16 O13_16 B14_16 O26_16 -66.3(18) . . . . ?
N12_16 O13_16 B14_16 O20_16 57.3(17) . . . . ?
N12_16 O13_16 B14_16 C27_16 171.4(13) . . . . ?
O8_16 B7_16 O15_16 N16_16 67.4(18) . . . . ?
O21_16 B7_16 O15_16 N16_16 -56(2) . . . . ?
C1_16 B7_16 O15_16 N16_16 -179.6(15) . . . . ?
B7_16 O15_16 N16_16 C17_16 -178.5(17) . . . . ?
B7_16 O15_16 N16_16 Fe6 -7(2) . . . . ?
N22_16 Fe6 N16_16 C17_16 -142.6(14) . . . . ?
N19_16 Fe6 N16_16 C17_16 -4.2(13) . . . . ?
N25_16 Fe6 N16_16 C17_16 -74.1(16) . . . . ?
N12_16 Fe6 N16_16 C17_16 65.6(17) . . . . ?
N9_16 Fe6 N16_16 C17_16 130.7(15) . . . . ?
N22_16 Fe6 N16_16 O15_16 45.9(16) . . . . ?
N19_16 Fe6 N16_16 O15_16 -175.7(17) . . . . ?
N25_16 Fe6 N16_16 O15_16 114.4(15) . . . . ?
N12_16 Fe6 N16_16 O15_16 -105.9(16) . . . . ?
N9_16 Fe6 N16_16 O15_16 -40.8(15) . . . . ?
O15_16 N16_16 C17_16 C18_16 176.7(17) . . . . ?
Fe6 N16_16 C17_16 C18_16 4.7(18) . . . . ?
O15_16 N16_16 C17_16 C17A_16 -1(2) . . . . ?
Fe6 N16_16 C17_16 C17A_16 -172.6(16) . . . . ?
N16_16 C17_16 C18_16 N19_16 -2.1(17) . . . . ?
C17A_16 C17_16 C18_16 N19_16 175.3(17) . . . . ?
N16_16 C17_16 C18_16 C18A_16 179.9(17) . . . . ?
C17A_16 C17_16 C18_16 C18A_16 -3(2) . . . . ?
C17_16 C18_16 N19_16 O20_16 -177.0(15) . . . . ?
C18A_16 C18_16 N19_16 O20_16 1(2) . . . . ?
C17_16 C18_16 N19_16 Fe6 -1.3(17) . . . . ?
C18A_16 C18_16 N19_16 Fe6 176.6(15) . . . . ?
C18_16 N19_16 O20_16 B14_16 -179.8(15) . . . . ?
Fe6 N19_16 O20_16 B14_16 5(2) . . . . ?
O26_16 B14_16 O20_16 N19_16 59.1(17) . . . . ?
O13_16 B14_16 O20_16 N19_16 -62.9(16) . . . . ?
C27_16 B14_16 O20_16 N19_16 -178.5(12) . . . . ?
O15_16 B7_16 O21_16 N22_16 60.6(19) . . . . ?
O8_16 B7_16 O21_16 N22_16 -57.3(19) . . . . ?
C1_16 B7_16 O21_16 N22_16 -176.6(14) . . . . ?
B7_16 O21_16 N22_16 C23_16 176.2(16) . . . . ?
B7_16 O21_16 N22_16 Fe6 -4(2) . . . . ?
N16_16 Fe6 N22_16 C23_16 139.4(13) . . . . ?
N19_16 Fe6 N22_16 C23_16 72.7(15) . . . . ?
N25_16 Fe6 N22_16 C23_16 1.1(12) . . . . ?
N12_16 Fe6 N22_16 C23_16 -69.1(15) . . . . ?
N9_16 Fe6 N22_16 C23_16 -137.7(13) . . . . ?
N16_16 Fe6 N22_16 O21_16 -40.7(15) . . . . ?
N19_16 Fe6 N22_16 O21_16 -107.4(14) . . . . ?
N25_16 Fe6 N22_16 O21_16 -179.0(16) . . . . ?
N12_16 Fe6 N22_16 O21_16 110.7(14) . . . . ?
N9_16 Fe6 N22_16 O21_16 42.2(15) . . . . ?
O21_16 N22_16 C23_16 C24_16 179.3(14) . . . . ?
Fe6 N22_16 C23_16 C24_16 -0.8(15) . . . . ?
O21_16 N22_16 C23_16 C23A_16 0.5(19) . . . . ?
Fe6 N22_16 C23_16 C23A_16 -179.6(15) . . . . ?
N22_16 C23_16 C24_16 N25_16 -0.1(16) . . . . ?
C23A_16 C23_16 C24_16 N25_16 178.7(15) . . . . ?
N22_16 C23_16 C24_16 C24A_16 -178.5(14) . . . . ?
C23A_16 C23_16 C24_16 C24A_16 0(2) . . . . ?
C23_16 C24_16 N25_16 O26_16 -175.5(14) . . . . ?
C24A_16 C24_16 N25_16 O26_16 3(2) . . . . ?
C23_16 C24_16 N25_16 Fe6 1.0(16) . . . . ?
C24A_16 C24_16 N25_16 Fe6 179.3(13) . . . . ?
C24_16 N25_16 O26_16 B14_16 -176.3(16) . . . . ?
Fe6 N25_16 O26_16 B14_16 7(2) . . . . ?
O20_16 B14_16 O26_16 N25_16 -66.0(18) . . . . ?
O13_16 B14_16 O26_16 N25_16 56.3(18) . . . . ?
C27_16 B14_16 O26_16 N25_16 175.8(13) . . . . ?
O26_16 B14_16 C27_16 C28_16 6(2) . . . . ?
O20_16 B14_16 C27_16 C28_16 -116.2(14) . . . . ?
O13_16 B14_16 C27_16 C28_16 126.6(14) . . . . ?
O26_16 B14_16 C27_16 C32_16 -175.5(15) . . . . ?
O20_16 B14_16 C27_16 C32_16 62.3(17) . . . . ?
O13_16 B14_16 C27_16 C32_16 -54.9(17) . . . . ?
C32_16 C27_16 C28_16 N29_16 -3.9(15) . . . . ?
B14_16 C27_16 C28_16 N29_16 174.6(15) . . . . ?
C27_16 C28_16 N29_16 C30_16 4.8(17) . . . . ?
C27_16 C28_16 N29_16 Pd6_1 -171.3(10) . . . . ?
C28_16 N29_16 C30_16 C31_16 -1.2(18) . . . . ?
Pd6_1 N29_16 C30_16 C31_16 175.1(11) . . . . ?
N29_16 C30_16 C31_16 C32_16 -2.9(17) . . . . ?
C30_16 C31_16 C32_16 C27_16 3.7(17) . . . . ?
C28_16 C27_16 C32_16 C31_16 -0.5(16) . . . . ?
B14_16 C27_16 C32_16 C31_16 -179.1(15) . . . . ?
N9_16 C10_16 C10A_16 C10B_16 166(2) . . . . ?
C11_16 C10_16 C10A_16 C10B_16 -17(2) . . . . ?
N12_16 C11_16 C11A_16 C11B_16 168(2) . . . . ?
C10_16 C11_16 C11A_16 C11B_16 -13(3) . . . . ?
N16_16 C17_16 C17A_16 C17B_16 -175(2) . . . . ?
C18_16 C17_16 C17A_16 C17B_16 8(3) . . . . ?
N19_16 C18_16 C18A_16 C18B_16 -167(2) . . . . ?
C17_16 C18_16 C18A_16 C18B_16 11(3) . . . . ?
N22_16 C23_16 C23A_16 C23B_16 177.3(18) . . . . ?
C24_16 C23_16 C23A_16 C23B_16 -1(2) . . . . ?
N25_16 C24_16 C24A_16 C24B_16 167(2) . . . . ?
C23_16 C24_16 C24A_16 C24B_16 -15(2) . . . . ?
C10_16 C10A_16 C10B_16 C11B_16 44(3) . . . . ?
C10A_16 C10B_16 C11B_16 C11A_16 -55(3) . . . . ?
C11_16 C11A_16 C11B_16 C10B_16 36(3) . . . . ?
C17_16 C17A_16 C17B_16 C18B_16 -23(3) . . . . ?
C17A_16 C17B_16 C18B_16 C18A_16 33(4) . . . . ?
C18_16 C18A_16 C18B_16 C17B_16 -25(3) . . . . ?
C23_16 C23A_16 C23B_16 C24B_16 18(3) . . . . ?
C24_16 C24A_16 C24B_16 C23B_16 33(3) . . . . ?
C23A_16 C23B_16 C24B_16 C24A_16 -36(3) . . . . ?
C6_17 C1_17 C2_17 N3_17 -0.5(15) . . . . ?
B7_17 C1_17 C2_17 N3_17 178.2(14) . . . . ?
C1_17 C2_17 N3_17 C4_17 -0.3(17) . . . . ?
C1_17 C2_17 N3_17 Pd6_1 177.2(10) . . . . ?
C2_17 N3_17 C4_17 C5_17 1.1(17) . . . . ?
Pd6_1 N3_17 C4_17 C5_17 -176.6(11) . . . . ?
N3_17 C4_17 C5_17 C6_17 -0.9(17) . . . . ?
C4_17 C5_17 C6_17 C1_17 0.1(16) . . . . ?
C2_17 C1_17 C6_17 C5_17 0.6(15) . . . . ?
B7_17 C1_17 C6_17 C5_17 -178.2(14) . . . . ?
C2_17 C1_17 B7_17 O21_17 12.8(19) . . . . ?
C6_17 C1_17 B7_17 O21_17 -168.5(14) . . . . ?
C2_17 C1_17 B7_17 O8_17 -112.9(13) . . . . ?
C6_17 C1_17 B7_17 O8_17 65.8(16) . . . . ?
C2_17 C1_17 B7_17 O15_17 129.3(12) . . . . ?
C6_17 C1_17 B7_17 O15_17 -52.0(15) . . . . ?
O21_17 B7_17 O8_17 N9_17 49.7(17) . . . . ?
O15_17 B7_17 O8_17 N9_17 -70.5(15) . . . . ?
C1_17 B7_17 O8_17 N9_17 173.5(12) . . . . ?
B7_17 O8_17 N9_17 C10_17 -165.0(14) . . . . ?
B7_17 O8_17 N9_17 Fe10 15.3(18) . . . . ?
N22_17 Fe10 N9_17 C10_17 131.9(11) . . . . ?
N25_17 Fe10 N9_17 C10_17 67.1(14) . . . . ?
N12_17 Fe10 N9_17 C10_17 2.9(10) . . . . ?
N19_17 Fe10 N9_17 C10_17 -73.6(13) . . . . ?
N16_17 Fe10 N9_17 C10_17 -146.0(11) . . . . ?
N22_17 Fe10 N9_17 O8_17 -48.4(12) . . . . ?
N25_17 Fe10 N9_17 O8_17 -113.2(13) . . . . ?
N12_17 Fe10 N9_17 O8_17 -177.4(13) . . . . ?
N19_17 Fe10 N9_17 O8_17 106.2(12) . . . . ?
N16_17 Fe10 N9_17 O8_17 33.7(12) . . . . ?
O8_17 N9_17 C10_17 C11_17 178.2(13) . . . . ?
Fe10 N9_17 C10_17 C11_17 -2.1(15) . . . . ?
O8_17 N9_17 C10_17 C10A_17 -0.1(18) . . . . ?
Fe10 N9_17 C10_17 C10A_17 179.6(13) . . . . ?
N9_17 C10_17 C11_17 N12_17 -0.7(15) . . . . ?
C10A_17 C10_17 C11_17 N12_17 177.7(14) . . . . ?
N9_17 C10_17 C11_17 C11A_17 176.0(13) . . . . ?
C10A_17 C10_17 C11_17 C11A_17 -5.6(19) . . . . ?
C10_17 C11_17 N12_17 O13_17 172.3(11) . . . . ?
C11A_17 C11_17 N12_17 O13_17 -4.2(18) . . . . ?
C10_17 C11_17 N12_17 Fe10 3.1(14) . . . . ?
C11A_17 C11_17 N12_17 Fe10 -173.5(11) . . . . ?
C11_17 N12_17 O13_17 B14_17 -163.6(12) . . . . ?
Fe10 N12_17 O13_17 B14_17 4.9(14) . . . . ?
N12_17 O13_17 B14_17 O26_17 -65.4(13) . . . . ?
N12_17 O13_17 B14_17 O20_17 61.0(12) . . . . ?
N12_17 O13_17 B14_17 C27_17 175.4(9) . . . . ?
O21_17 B7_17 O15_17 N16_17 -71.6(13) . . . . ?
O8_17 B7_17 O15_17 N16_17 54.2(14) . . . . ?
C1_17 B7_17 O15_17 N16_17 167.7(11) . . . . ?
B7_17 O15_17 N16_17 C17_17 -157.8(12) . . . . ?
B7_17 O15_17 N16_17 Fe10 12.3(16) . . . . ?
O15_17 N16_17 C17_17 C18_17 177.8(13) . . . . ?
Fe10 N16_17 C17_17 C18_17 7.1(15) . . . . ?
O15_17 N16_17 C17_17 C17A_17 -1.9(19) . . . . ?
Fe10 N16_17 C17_17 C17A_17 -172.6(14) . . . . ?
N16_17 C17_17 C18_17 N19_17 -4.8(16) . . . . ?
C17A_17 C17_17 C18_17 N19_17 174.9(15) . . . . ?
N16_17 C17_17 C18_17 C18A_17 174.8(14) . . . . ?
C17A_17 C17_17 C18_17 C18A_17 -5.5(19) . . . . ?
C17_17 C18_17 N19_17 O20_17 174.7(10) . . . . ?
C18A_17 C18_17 N19_17 O20_17 -4.9(17) . . . . ?
C17_17 C18_17 N19_17 Fe10 0.5(14) . . . . ?
C18A_17 C18_17 N19_17 Fe10 -179.1(12) . . . . ?
C18_17 N19_17 O20_17 B14_17 -166.7(12) . . . . ?
Fe10 N19_17 O20_17 B14_17 7.2(14) . . . . ?
O26_17 B14_17 O20_17 N19_17 59.3(14) . . . . ?
O13_17 B14_17 O20_17 N19_17 -66.8(12) . . . . ?
C27_17 B14_17 O20_17 N19_17 -180.0(9) . . . . ?
O8_17 B7_17 O21_17 N22_17 -62.9(18) . . . . ?
O15_17 B7_17 O21_17 N22_17 59.9(16) . . . . ?
C1_17 B7_17 O21_17 N22_17 177.8(13) . . . . ?
B7_17 O21_17 N22_17 C23_17 -165.5(15) . . . . ?
B7_17 O21_17 N22_17 Fe10 9(2) . . . . ?
O21_17 N22_17 C23_17 C24_17 177.7(14) . . . . ?
Fe10 N22_17 C23_17 C24_17 2.5(15) . . . . ?
O21_17 N22_17 C23_17 C23A_17 0.0(19) . . . . ?
Fe10 N22_17 C23_17 C23A_17 -175.2(14) . . . . ?
N22_17 C23_17 C24_17 N25_17 -4.1(16) . . . . ?
C23A_17 C23_17 C24_17 N25_17 173.8(14) . . . . ?
N22_17 C23_17 C24_17 C24A_17 175.6(15) . . . . ?
C23A_17 C23_17 C24_17 C24A_17 -6.5(19) . . . . ?
C23_17 C24_17 N25_17 O26_17 176.1(14) . . . . ?
C24A_17 C24_17 N25_17 O26_17 -3.6(18) . . . . ?
C23_17 C24_17 N25_17 Fe10 4.0(15) . . . . ?
C24A_17 C24_17 N25_17 Fe10 -175.7(13) . . . . ?
C24_17 N25_17 O26_17 B14_17 -167.6(13) . . . . ?
Fe10 N25_17 O26_17 B14_17 3.8(19) . . . . ?
O13_17 B14_17 O26_17 N25_17 60.0(15) . . . . ?
O20_17 B14_17 O26_17 N25_17 -65.4(15) . . . . ?
C27_17 B14_17 O26_17 N25_17 175.9(12) . . . . ?
O26_17 B14_17 C27_17 C28_17 -6.7(19) . . . . ?
O13_17 B14_17 C27_17 C28_17 113.7(13) . . . . ?
O20_17 B14_17 C27_17 C28_17 -128.9(13) . . . . ?
O26_17 B14_17 C27_17 C32_17 176.2(13) . . . . ?
O13_17 B14_17 C27_17 C32_17 -63.5(14) . . . . ?
O20_17 B14_17 C27_17 C32_17 53.9(15) . . . . ?
C32_17 C27_17 C28_17 N29_17 2.3(15) . . . . ?
B14_17 C27_17 C28_17 N29_17 -175.0(15) . . . . ?
C27_17 C28_17 N29_17 C30_17 -2.7(17) . . . . ?
C27_17 C28_17 N29_17 Pd1_1 177.6(11) . . . . ?
C28_17 N29_17 C30_17 C31_17 0.4(17) . . . . ?
Pd1_1 N29_17 C30_17 C31_17 -179.9(12) . . . . ?
N29_17 C30_17 C31_17 C32_17 2.1(17) . . . . ?
C30_17 C31_17 C32_17 C27_17 -2.4(17) . . . . ?
C28_17 C27_17 C32_17 C31_17 0.4(15) . . . . ?
B14_17 C27_17 C32_17 C31_17 178.0(14) . . . . ?
N9_17 C10_17 C10A_17 C10B_17 -176.1(16) . . . . ?
C11_17 C10_17 C10A_17 C10B_17 6(2) . . . . ?
N12_17 C11_17 C11A_17 C11B_17 -151.7(16) . . . . ?
C10_17 C11_17 C11A_17 C11B_17 32.2(19) . . . . ?
N16_17 C17_17 C17A_17 C17B_17 166.0(18) . . . . ?
C18_17 C17_17 C17A_17 C17B_17 -14(2) . . . . ?
N19_17 C18_17 C18A_17 C18B_17 168.2(17) . . . . ?
C17_17 C18_17 C18A_17 C18B_17 -11(2) . . . . ?
N22_17 C23_17 C23A_17 C23B_17 -165.2(18) . . . . ?
C24_17 C23_17 C23A_17 C23B_17 17(2) . . . . ?
N25_17 C24_17 C24A_17 C24B_17 -163.2(17) . . . . ?
C23_17 C24_17 C24A_17 C24B_17 17(2) . . . . ?
C10_17 C10A_17 C10B_17 C11B_17 -36(2) . . . . ?
C10A_17 C10B_17 C11B_17 C11A_17 64(2) . . . . ?
C11_17 C11A_17 C11B_17 C10B_17 -56.3(19) . . . . ?
C17_17 C17A_17 C17B_17 C18B_17 49(2) . . . . ?
C18_17 C18A_17 C18B_17 C17B_17 48(2) . . . . ?
C17A_17 C17B_17 C18B_17 C18A_17 -69(2) . . . . ?
C23_17 C23A_17 C23B_17 C24B_17 -42(2) . . . . ?
C23A_17 C23B_17 C24B_17 C24A_17 56(3) . . . . ?
C24_17 C24A_17 C24B_17 C23B_17 -39(2) . . . . ?
C6_18 C1_18 C2_18 N3_18 -0.1(16) . . . . ?
B7_18 C1_18 C2_18 N3_18 -178.8(14) . . . . ?
C1_18 C2_18 N3_18 C4_18 -0.2(17) . . . . ?
C1_18 C2_18 N3_18 Pd2_1 -175.0(10) . . . . ?
C2_18 N3_18 C4_18 C5_18 0.3(18) . . . . ?
Pd2_1 N3_18 C4_18 C5_18 175.5(12) . . . . ?
N3_18 C4_18 C5_18 C6_18 0.0(18) . . . . ?
C4_18 C5_18 C6_18 C1_18 -0.4(17) . . . . ?
C2_18 C1_18 C6_18 C5_18 0.5(15) . . . . ?
B7_18 C1_18 C6_18 C5_18 179.2(14) . . . . ?
C2_18 C1_18 B7_18 O8_18 -18.3(19) . . . . ?
C6_18 C1_18 B7_18 O8_18 163.1(13) . . . . ?
C2_18 C1_18 B7_18 O15_18 -138.9(13) . . . . ?
C6_18 C1_18 B7_18 O15_18 42.5(17) . . . . ?
C2_18 C1_18 B7_18 O21_18 101.4(16) . . . . ?
C6_18 C1_18 B7_18 O21_18 -77.2(17) . . . . ?
O15_18 B7_18 O8_18 N9_18 -57.3(17) . . . . ?
O21_18 B7_18 O8_18 N9_18 67.2(17) . . . . ?
C1_18 B7_18 O8_18 N9_18 -174.8(12) . . . . ?
B7_18 O8_18 N9_18 C10_18 163.3(14) . . . . ?
B7_18 O8_18 N9_18 Fe9 -7.0(19) . . . . ?
O8_18 N9_18 C10_18 C10A_18 4.5(19) . . . . ?
Fe9 N9_18 C10_18 C10A_18 175.6(13) . . . . ?
O8_18 N9_18 C10_18 C11_18 -174.2(14) . . . . ?
Fe9 N9_18 C10_18 C11_18 -3.1(15) . . . . ?
N9_18 C10_18 C11_18 N12_18 1.7(16) . . . . ?
C10A_18 C10_18 C11_18 N12_18 -177.1(14) . . . . ?
N9_18 C10_18 C11_18 C11A_18 -176.3(15) . . . . ?
C10A_18 C10_18 C11_18 C11A_18 5.0(19) . . . . ?
C11A_18 C11_18 N12_18 O13_18 1.4(19) . . . . ?
C10_18 C11_18 N12_18 O13_18 -176.4(14) . . . . ?
C11A_18 C11_18 N12_18 Fe9 178.3(14) . . . . ?
C10_18 C11_18 N12_18 Fe9 0.5(15) . . . . ?
N16_18 Fe9 N12_18 C11_18 77.6(14) . . . . ?
N19_18 Fe9 N12_18 C11_18 154.8(12) . . . . ?
N9_18 Fe9 N12_18 C11_18 -1.6(12) . . . . ?
N22_18 Fe9 N12_18 C11_18 -65.8(16) . . . . ?
N25_18 Fe9 N12_18 C11_18 -122.9(13) . . . . ?
N16_18 Fe9 N12_18 O13_18 -105.6(14) . . . . ?
N19_18 Fe9 N12_18 O13_18 -28.5(15) . . . . ?
N9_18 Fe9 N12_18 O13_18 175.1(15) . . . . ?
N22_18 Fe9 N12_18 O13_18 110.9(15) . . . . ?
N25_18 Fe9 N12_18 O13_18 53.9(14) . . . . ?
C11_18 N12_18 O13_18 B14_18 161.7(15) . . . . ?
Fe9 N12_18 O13_18 B14_18 -15(2) . . . . ?
N12_18 O13_18 B14_18 O20_18 65(2) . . . . ?
N12_18 O13_18 B14_18 O26_18 -55.9(19) . . . . ?
N12_18 O13_18 B14_18 C27_18 -175.0(13) . . . . ?
O8_18 B7_18 O15_18 N16_18 70.2(16) . . . . ?
O21_18 B7_18 O15_18 N16_18 -54.2(17) . . . . ?
C1_18 B7_18 O15_18 N16_18 -172.1(12) . . . . ?
B7_18 O15_18 N16_18 C17_18 153.5(14) . . . . ?
B7_18 O15_18 N16_18 Fe9 -16.1(18) . . . . ?
N12_18 Fe9 N16_18 C17_18 85.3(13) . . . . ?
N19_18 Fe9 N16_18 C17_18 3.4(12) . . . . ?
N9_18 Fe9 N16_18 C17_18 161.0(12) . . . . ?
N22_18 Fe9 N16_18 C17_18 -115.4(12) . . . . ?
N25_18 Fe9 N16_18 C17_18 -57.3(18) . . . . ?
N12_18 Fe9 N16_18 O15_18 -105.3(14) . . . . ?
N19_18 Fe9 N16_18 O15_18 172.8(14) . . . . ?
N9_18 Fe9 N16_18 O15_18 -29.6(13) . . . . ?
N22_18 Fe9 N16_18 O15_18 54.0(13) . . . . ?
N25_18 Fe9 N16_18 O15_18 112.1(15) . . . . ?
O15_18 N16_18 C17_18 C18_18 -175.6(13) . . . . ?
Fe9 N16_18 C17_18 C18_18 -5.1(16) . . . . ?
O15_18 N16_18 C17_18 C17A_18 3.9(19) . . . . ?
Fe9 N16_18 C17_18 C17A_18 174.3(14) . . . . ?
N16_18 C17_18 C18_18 N19_18 4.3(16) . . . . ?
C17A_18 C17_18 C18_18 N19_18 -175.1(15) . . . . ?
N16_18 C17_18 C18_18 C18A_18 -175.5(15) . . . . ?
C17A_18 C17_18 C18_18 C18A_18 5.0(19) . . . . ?
C17_18 C18_18 N19_18 O20_18 -176.8(14) . . . . ?
C18A_18 C18_18 N19_18 O20_18 3(2) . . . . ?
C17_18 C18_18 N19_18 Fe9 -1.7(16) . . . . ?
C18A_18 C18_18 N19_18 Fe9 178.1(14) . . . . ?
C18_18 N19_18 O20_18 B14_18 159.0(15) . . . . ?
Fe9 N19_18 O20_18 B14_18 -15.9(19) . . . . ?
O13_18 B14_18 O20_18 N19_18 -48(2) . . . . ?
O26_18 B14_18 O20_18 N19_18 75.4(16) . . . . ?
C27_18 B14_18 O20_18 N19_18 -167.4(12) . . . . ?
O8_18 B7_18 O21_18 N22_18 -57.6(19) . . . . ?
O15_18 B7_18 O21_18 N22_18 67.5(18) . . . . ?
C1_18 B7_18 O21_18 N22_18 -175.2(14) . . . . ?
B7_18 O21_18 N22_18 C23_18 161.6(15) . . . . ?
B7_18 O21_18 N22_18 Fe9 -9(2) . . . . ?
O21_18 N22_18 C23_18 C23A_18 3(2) . . . . ?
Fe9 N22_18 C23_18 C23A_18 174.9(15) . . . . ?
O21_18 N22_18 C23_18 C24_18 -172.8(16) . . . . ?
Fe9 N22_18 C23_18 C24_18 -1.1(17) . . . . ?
N22_18 C23_18 C24_18 N25_18 3.4(18) . . . . ?
C23A_18 C23_18 C24_18 N25_18 -172.8(16) . . . . ?
N22_18 C23_18 C24_18 C24A_18 -173.6(17) . . . . ?
C23A_18 C23_18 C24_18 C24A_18 10(2) . . . . ?
C24A_18 C24_18 N25_18 O26_18 4(2) . . . . ?
C23_18 C24_18 N25_18 O26_18 -173.0(16) . . . . ?
C24A_18 C24_18 N25_18 Fe9 172.6(16) . . . . ?
C23_18 C24_18 N25_18 Fe9 -4.3(17) . . . . ?
C24_18 N25_18 O26_18 B14_18 158.1(16) . . . . ?
Fe9 N25_18 O26_18 B14_18 -10(2) . . . . ?
O13_18 B14_18 O26_18 N25_18 69.2(19) . . . . ?
O20_18 B14_18 O26_18 N25_18 -60.5(17) . . . . ?
C27_18 B14_18 O26_18 N25_18 -174.6(14) . . . . ?
O13_18 B14_18 C27_18 C28_18 115.4(15) . . . . ?
O20_18 B14_18 C27_18 C28_18 -116.3(15) . . . . ?
O26_18 B14_18 C27_18 C28_18 -3(2) . . . . ?
O13_18 B14_18 C27_18 C32_18 -64.5(18) . . . . ?
O20_18 B14_18 C27_18 C32_18 63.8(17) . . . . ?
O26_18 B14_18 C27_18 C32_18 177.3(14) . . . . ?
C32_18 C27_18 C28_18 N29_18 -1.4(16) . . . . ?
B14_18 C27_18 C28_18 N29_18 178.7(15) . . . . ?
C27_18 C28_18 N29_18 C30_18 1.7(18) . . . . ?
C27_18 C28_18 N29_18 Pd5_1 -170.7(11) . . . . ?
C28_18 N29_18 C30_18 C31_18 -0.9(18) . . . . ?
Pd5_1 N29_18 C30_18 C31_18 171.7(12) . . . . ?
N29_18 C30_18 C31_18 C32_18 0.0(18) . . . . ?
C30_18 C31_18 C32_18 C27_18 0.2(18) . . . . ?
C28_18 C27_18 C32_18 C31_18 0.4(15) . . . . ?
B14_18 C27_18 C32_18 C31_18 -179.7(15) . . . . ?
N9_18 C10_18 C10A_18 C10B_18 168.7(18) . . . . ?
C11_18 C10_18 C10A_18 C10B_18 -13(2) . . . . ?
N12_18 C11_18 C11A_18 C11B_18 157.3(17) . . . . ?
C10_18 C11_18 C11A_18 C11B_18 -25(2) . . . . ?
N16_18 C17_18 C17A_18 C17B_18 -171.7(19) . . . . ?
C18_18 C17_18 C17A_18 C17B_18 8(2) . . . . ?
N19_18 C18_18 C18A_18 C18B_18 -167(2) . . . . ?
C17_18 C18_18 C18A_18 C18B_18 13(2) . . . . ?
N22_18 C23_18 C23A_18 C23B_18 154(2) . . . . ?
C24_18 C23_18 C23A_18 C23B_18 -31(2) . . . . ?
N25_18 C24_18 C24A_18 C24B_18 166(2) . . . . ?
C23_18 C24_18 C24A_18 C24B_18 -18(3) . . . . ?
C10_18 C10A_18 C10B_18 C11B_18 44(2) . . . . ?
C10A_18 C10B_18 C11B_18 C11A_18 -67(2) . . . . ?
C11_18 C11A_18 C11B_18 C10B_18 54(2) . . . . ?
C17_18 C17A_18 C17B_18 C18B_18 -38(3) . . . . ?
C17A_18 C17B_18 C18B_18 C18A_18 58(3) . . . . ?
C18_18 C18A_18 C18B_18 C17B_18 -43(3) . . . . ?
C23_18 C23A_18 C23B_18 C24B_18 61(3) . . . . ?
C24_18 C24A_18 C24B_18 C23B_18 48(3) . . . . ?
C23A_18 C23B_18 C24B_18 C24A_18 -74(3) . . . . ?
C6_19 C1_19 C2_19 N3_19 -1.7(15) . . . . ?
B7_19 C1_19 C2_19 N3_19 176.7(15) . . . . ?
C1_19 C2_19 N3_19 C4_19 0.5(17) . . . . ?
C1_19 C2_19 N3_19 Pd5_1 178.1(10) . . . . ?
C2_19 N3_19 C4_19 C5_19 0.9(17) . . . . ?
Pd5_1 N3_19 C4_19 C5_19 -176.7(11) . . . . ?
N3_19 C4_19 C5_19 C6_19 -1.0(17) . . . . ?
C4_19 C5_19 C6_19 C1_19 -0.3(17) . . . . ?
C2_19 C1_19 C6_19 C5_19 1.6(15) . . . . ?
B7_19 C1_19 C6_19 C5_19 -176.9(14) . . . . ?
C2_19 C1_19 B7_19 O8_19 7(2) . . . . ?
C6_19 C1_19 B7_19 O8_19 -174.4(13) . . . . ?
C2_19 C1_19 B7_19 O21_19 130.1(14) . . . . ?
C6_19 C1_19 B7_19 O21_19 -51.6(17) . . . . ?
C2_19 C1_19 B7_19 O15_19 -114.0(14) . . . . ?
C6_19 C1_19 B7_19 O15_19 64.4(16) . . . . ?
O21_19 B7_19 O8_19 N9_19 53.8(19) . . . . ?
O15_19 B7_19 O8_19 N9_19 -66.7(18) . . . . ?
C1_19 B7_19 O8_19 N9_19 174.1(14) . . . . ?
B7_19 O8_19 N9_19 C10_19 -157.9(15) . . . . ?
B7_19 O8_19 N9_19 Fe7 12(2) . . . . ?
N16_19 Fe7 N9_19 C10_19 -155.0(13) . . . . ?
N22_19 Fe7 N9_19 C10_19 121.2(13) . . . . ?
N19_19 Fe7 N9_19 C10_19 -81.1(14) . . . . ?
N25_19 Fe7 N9_19 C10_19 58.1(18) . . . . ?
N12_19 Fe7 N9_19 C10_19 -6.1(12) . . . . ?
N16_19 Fe7 N9_19 O8_19 35.5(15) . . . . ?
N22_19 Fe7 N9_19 O8_19 -48.3(15) . . . . ?
N19_19 Fe7 N9_19 O8_19 109.4(15) . . . . ?
N25_19 Fe7 N9_19 O8_19 -111.4(16) . . . . ?
N12_19 Fe7 N9_19 O8_19 -175.6(16) . . . . ?
O8_19 N9_19 C10_19 C11_19 177.2(15) . . . . ?
Fe7 N9_19 C10_19 C11_19 6.8(16) . . . . ?
O8_19 N9_19 C10_19 C10A_19 -2(2) . . . . ?
Fe7 N9_19 C10_19 C10A_19 -172.6(15) . . . . ?
N9_19 C10_19 C11_19 N12_19 -3.2(17) . . . . ?
C10A_19 C10_19 C11_19 N12_19 176.2(16) . . . . ?
N9_19 C10_19 C11_19 C11A_19 173.5(15) . . . . ?
C10A_19 C10_19 C11_19 C11A_19 -7(2) . . . . ?
C10_19 C11_19 N12_19 O13_19 175.6(14) . . . . ?
C11A_19 C11_19 N12_19 O13_19 -1(2) . . . . ?
C10_19 C11_19 N12_19 Fe7 -1.5(16) . . . . ?
C11A_19 C11_19 N12_19 Fe7 -178.1(14) . . . . ?
C11_19 N12_19 O13_19 B14_19 -171.1(13) . . . . ?
Fe7 N12_19 O13_19 B14_19 5.6(19) . . . . ?
N12_19 O13_19 B14_19 O26_19 -64.0(16) . . . . ?
N12_19 O13_19 B14_19 O20_19 60.5(15) . . . . ?
N12_19 O13_19 B14_19 C27_19 175.8(12) . . . . ?
O8_19 B7_19 O15_19 N16_19 53.5(16) . . . . ?
O21_19 B7_19 O15_19 N16_19 -68.8(15) . . . . ?
C1_19 B7_19 O15_19 N16_19 176.1(11) . . . . ?
B7_19 O15_19 N16_19 C17_19 -169.7(13) . . . . ?
B7_19 O15_19 N16_19 Fe7 12.1(18) . . . . ?
N9_19 Fe7 N16_19 C17_19 132.4(12) . . . . ?
N22_19 Fe7 N16_19 C17_19 -141.3(12) . . . . ?
N19_19 Fe7 N16_19 C17_19 7.0(11) . . . . ?
N25_19 Fe7 N16_19 C17_19 -67.4(13) . . . . ?
N12_19 Fe7 N16_19 C17_19 67.3(17) . . . . ?
N9_19 Fe7 N16_19 O15_19 -49.4(13) . . . . ?
N22_19 Fe7 N16_19 O15_19 36.9(13) . . . . ?
N19_19 Fe7 N16_19 O15_19 -174.8(13) . . . . ?
N25_19 Fe7 N16_19 O15_19 110.8(13) . . . . ?
N12_19 Fe7 N16_19 O15_19 -114.5(14) . . . . ?
O15_19 N16_19 C17_19 C18_19 175.0(12) . . . . ?
Fe7 N16_19 C17_19 C18_19 -6.6(15) . . . . ?
O15_19 N16_19 C17_19 C17A_19 -3.7(19) . . . . ?
Fe7 N16_19 C17_19 C17A_19 174.7(12) . . . . ?
N16_19 C17_19 C18_19 N19_19 1.5(15) . . . . ?
C17A_19 C17_19 C18_19 N19_19 -179.8(13) . . . . ?
N16_19 C17_19 C18_19 C18A_19 177.0(14) . . . . ?
C17A_19 C17_19 C18_19 C18A_19 -4.2(18) . . . . ?
C18A_19 C18_19 N19_19 O20_19 -4.1(17) . . . . ?
C17_19 C18_19 N19_19 O20_19 171.0(11) . . . . ?
C18A_19 C18_19 N19_19 Fe7 -170.9(12) . . . . ?
C17_19 C18_19 N19_19 Fe7 4.2(14) . . . . ?
N9_19 Fe7 N19_19 C18_19 -82.8(11) . . . . ?
N16_19 Fe7 N19_19 C18_19 -6.1(10) . . . . ?
N22_19 Fe7 N19_19 C18_19 56.9(14) . . . . ?
N25_19 Fe7 N19_19 C18_19 117.6(10) . . . . ?
N12_19 Fe7 N19_19 C18_19 -156.6(10) . . . . ?
N9_19 Fe7 N19_19 O20_19 111.9(10) . . . . ?
N16_19 Fe7 N19_19 O20_19 -171.3(11) . . . . ?
N22_19 Fe7 N19_19 O20_19 -108.3(12) . . . . ?
N25_19 Fe7 N19_19 O20_19 -47.6(10) . . . . ?
N12_19 Fe7 N19_19 O20_19 38.2(10) . . . . ?
C18_19 N19_19 O20_19 B14_19 -158.2(11) . . . . ?
Fe7 N19_19 O20_19 B14_19 7.7(14) . . . . ?
O13_19 B14_19 O20_19 N19_19 -68.7(13) . . . . ?
O26_19 B14_19 O20_19 N19_19 59.7(13) . . . . ?
C27_19 B14_19 O20_19 N19_19 173.8(9) . . . . ?
O8_19 B7_19 O21_19 N22_19 -66.1(18) . . . . ?
O15_19 B7_19 O21_19 N22_19 55.4(16) . . . . ?
C1_19 B7_19 O21_19 N22_19 170.4(13) . . . . ?
B7_19 O21_19 N22_19 C23_19 -157.6(14) . . . . ?
B7_19 O21_19 N22_19 Fe7 12(2) . . . . ?
O21_19 N22_19 C23_19 C23A_19 1(2) . . . . ?
Fe7 N22_19 C23_19 C23A_19 -169.3(15) . . . . ?
O21_19 N22_19 C23_19 C24_19 178.6(15) . . . . ?
Fe7 N22_19 C23_19 C24_19 8.3(16) . . . . ?
N22_19 C23_19 C24_19 N25_19 -8.2(17) . . . . ?
C23A_19 C23_19 C24_19 N25_19 169.6(15) . . . . ?
N22_19 C23_19 C24_19 C24A_19 171.6(15) . . . . ?
C23A_19 C23_19 C24_19 C24A_19 -11(2) . . . . ?
C24A_19 C24_19 N25_19 O26_19 -3.2(19) . . . . ?
C23_19 C24_19 N25_19 O26_19 176.6(14) . . . . ?
C24A_19 C24_19 N25_19 Fe7 -175.1(14) . . . . ?
C23_19 C24_19 N25_19 Fe7 4.7(15) . . . . ?
C24_19 N25_19 O26_19 B14_19 -163.8(13) . . . . ?
Fe7 N25_19 O26_19 B14_19 7.1(19) . . . . ?
O13_19 B14_19 O26_19 N25_19 57.4(16) . . . . ?
O20_19 B14_19 O26_19 N25_19 -67.0(15) . . . . ?
C27_19 B14_19 O26_19 N25_19 179.3(12) . . . . ?
O13_19 B14_19 C27_19 C28_19 -6.7(17) . . . . ?
O26_19 B14_19 C27_19 C28_19 -133.0(12) . . . . ?
O20_19 B14_19 C27_19 C28_19 110.8(13) . . . . ?
O13_19 B14_19 C27_19 C32_19 177.3(12) . . . . ?
O26_19 B14_19 C27_19 C32_19 51.0(16) . . . . ?
O20_19 B14_19 C27_19 C32_19 -65.2(14) . . . . ?
C32_19 C27_19 C28_19 N29_19 -2.4(15) . . . . ?
B14_19 C27_19 C28_19 N29_19 -178.7(14) . . . . ?
C27_19 C28_19 N29_19 C30_19 1.3(17) . . . . ?
C27_19 C28_19 N29_19 Pd4_1 176.4(9) . . . . ?
C28_19 N29_19 C30_19 C31_19 2.0(17) . . . . ?
Pd4_1 N29_19 C30_19 C31_19 -173.8(11) . . . . ?
N29_19 C30_19 C31_19 C32_19 -3.7(17) . . . . ?
C30_19 C31_19 C32_19 C27_19 2.4(17) . . . . ?
C28_19 C27_19 C32_19 C31_19 0.5(15) . . . . ?
B14_19 C27_19 C32_19 C31_19 176.9(14) . . . . ?
N9_19 C10_19 C10A_19 C10B_19 172.3(19) . . . . ?
C11_19 C10_19 C10A_19 C10B_19 -7(2) . . . . ?
N12_19 C11_19 C11A_19 C11B_19 168(2) . . . . ?
C10_19 C11_19 C11A_19 C11B_19 -8(2) . . . . ?
N16_19 C17_19 C17A_19 C17B_19 176.9(17) . . . . ?
C18_19 C17_19 C17A_19 C17B_19 -2(2) . . . . ?
N19_19 C18_19 C18A_19 C18B_19 155.0(15) . . . . ?
C17_19 C18_19 C18A_19 C18B_19 -20(2) . . . . ?
N22_19 C23_19 C23A_19 C23B_19 170.8(19) . . . . ?
C24_19 C23_19 C23A_19 C23B_19 -7(2) . . . . ?
N25_19 C24_19 C24A_19 C24B_19 170.7(18) . . . . ?
C23_19 C24_19 C24A_19 C24B_19 -9(2) . . . . ?
C10_19 C10A_19 C10B_19 C11B_19 38(3) . . . . ?
C11_19 C11A_19 C11B_19 C10B_19 38(3) . . . . ?
C10A_19 C10B_19 C11B_19 C11A_19 -55(3) . . . . ?
C17_19 C17A_19 C17B_19 C18B_19 33(3) . . . . ?
C17A_19 C17B_19 C18B_19 C18A_19 -58(3) . . . . ?
C18_19 C18A_19 C18B_19 C17B_19 48(2) . . . . ?
C23_19 C23A_19 C23B_19 C24B_19 43(3) . . . . ?
C23A_19 C23B_19 C24B_19 C24A_19 -64(3) . . . . ?
C24_19 C24A_19 C24B_19 C23B_19 46(3) . . . . ?
C6_20 C1_20 C2_20 N3_20 0.4(17) . . . . ?
B7_20 C1_20 C2_20 N3_20 -179.0(17) . . . . ?
C1_20 C2_20 N3_20 C4_20 -1.5(19) . . . . ?
C1_20 C2_20 N3_20 Pd4_1 176.8(13) . . . . ?
C2_20 N3_20 C4_20 C5_20 1(2) . . . . ?
Pd4_1 N3_20 C4_20 C5_20 -177.0(14) . . . . ?
N3_20 C4_20 C5_20 C6_20 0(2) . . . . ?
C4_20 C5_20 C6_20 C1_20 -1.1(18) . . . . ?
C2_20 C1_20 C6_20 C5_20 1.0(16) . . . . ?
B7_20 C1_20 C6_20 C5_20 -179.7(17) . . . . ?
C2_20 C1_20 B7_20 O21_20 110.6(16) . . . . ?
C6_20 C1_20 B7_20 O21_20 -68.7(18) . . . . ?
C2_20 C1_20 B7_20 O15_20 -132.8(15) . . . . ?
C6_20 C1_20 B7_20 O15_20 47.9(18) . . . . ?
C2_20 C1_20 B7_20 O8_20 -4(2) . . . . ?
C6_20 C1_20 B7_20 O8_20 177.0(16) . . . . ?
O21_20 B7_20 O8_20 N9_20 72.5(18) . . . . ?
O15_20 B7_20 O8_20 N9_20 -50(2) . . . . ?
C1_20 B7_20 O8_20 N9_20 -171.2(14) . . . . ?
B7_20 O8_20 N9_20 C10_20 166.9(16) . . . . ?
B7_20 O8_20 N9_20 Fe8 -12(2) . . . . ?
N16_20 Fe8 N9_20 C10_20 -131.2(15) . . . . ?
N12_20 Fe8 N9_20 C10_20 3.7(14) . . . . ?
N25_20 Fe8 N9_20 C10_20 77.0(16) . . . . ?
N22_20 Fe8 N9_20 C10_20 144.2(15) . . . . ?
N19_20 Fe8 N9_20 C10_20 -62.1(18) . . . . ?
N16_20 Fe8 N9_20 O8_20 47.8(16) . . . . ?
N12_20 Fe8 N9_20 O8_20 -177.3(17) . . . . ?
N25_20 Fe8 N9_20 O8_20 -104.0(16) . . . . ?
N22_20 Fe8 N9_20 O8_20 -36.8(16) . . . . ?
N19_20 Fe8 N9_20 O8_20 116.9(15) . . . . ?
O8_20 N9_20 C10_20 C10A_20 -1(2) . . . . ?
Fe8 N9_20 C10_20 C10A_20 178.3(15) . . . . ?
O8_20 N9_20 C10_20 C11_20 176.3(14) . . . . ?
Fe8 N9_20 C10_20 C11_20 -4.6(17) . . . . ?
N9_20 C10_20 C11_20 N12_20 2.9(15) . . . . ?
C10A_20 C10_20 C11_20 N12_20 -179.7(14) . . . . ?
N9_20 C10_20 C11_20 C11A_20 -175.1(14) . . . . ?
C10A_20 C10_20 C11_20 C11A_20 2.3(19) . . . . ?
C11A_20 C11_20 N12_20 O13_20 1.7(18) . . . . ?
C10_20 C11_20 N12_20 O13_20 -176.2(12) . . . . ?
C11A_20 C11_20 N12_20 Fe8 177.4(12) . . . . ?
C10_20 C11_20 N12_20 Fe8 -0.4(15) . . . . ?
N16_20 Fe8 N12_20 C11_20 75.8(13) . . . . ?
N9_20 Fe8 N12_20 C11_20 -1.5(11) . . . . ?
N25_20 Fe8 N12_20 C11_20 -133.5(11) . . . . ?
N22_20 Fe8 N12_20 C11_20 -65.3(14) . . . . ?
N19_20 Fe8 N12_20 C11_20 141.2(11) . . . . ?
N16_20 Fe8 N12_20 O13_20 -108.9(12) . . . . ?
N9_20 Fe8 N12_20 O13_20 173.8(13) . . . . ?
N25_20 Fe8 N12_20 O13_20 41.9(12) . . . . ?
N22_20 Fe8 N12_20 O13_20 110.1(12) . . . . ?
N19_20 Fe8 N12_20 O13_20 -43.4(12) . . . . ?
C11_20 N12_20 O13_20 B14_20 175.4(13) . . . . ?
Fe8 N12_20 O13_20 B14_20 -0.1(17) . . . . ?
N12_20 O13_20 B14_20 O20_20 59.5(16) . . . . ?
N12_20 O13_20 B14_20 O26_20 -55.6(17) . . . . ?
N12_20 O13_20 B14_20 C27_20 178.6(11) . . . . ?
O21_20 B7_20 O15_20 N16_20 -59.7(18) . . . . ?
O8_20 B7_20 O15_20 N16_20 59(2) . . . . ?
C1_20 B7_20 O15_20 N16_20 -174.6(12) . . . . ?
B7_20 O15_20 N16_20 C17_20 174.9(15) . . . . ?
B7_20 O15_20 N16_20 Fe8 -4.6(19) . . . . ?
N12_20 Fe8 N16_20 C17_20 71.0(14) . . . . ?
N9_20 Fe8 N16_20 C17_20 143.2(12) . . . . ?
N25_20 Fe8 N16_20 C17_20 -66.9(14) . . . . ?
N22_20 Fe8 N16_20 C17_20 -135.3(12) . . . . ?
N19_20 Fe8 N16_20 C17_20 2.6(12) . . . . ?
N12_20 Fe8 N16_20 O15_20 -109.6(12) . . . . ?
N9_20 Fe8 N16_20 O15_20 -37.4(13) . . . . ?
N25_20 Fe8 N16_20 O15_20 112.5(12) . . . . ?
N22_20 Fe8 N16_20 O15_20 44.2(12) . . . . ?
N19_20 Fe8 N16_20 O15_20 -178.0(13) . . . . ?
O15_20 N16_20 C17_20 C18_20 178.9(12) . . . . ?
Fe8 N16_20 C17_20 C18_20 -1.7(15) . . . . ?
O15_20 N16_20 C17_20 C17A_20 0.9(19) . . . . ?
Fe8 N16_20 C17_20 C17A_20 -179.6(13) . . . . ?
N16_20 C17_20 C18_20 N19_20 -1.0(15) . . . . ?
C17A_20 C17_20 C18_20 N19_20 177.2(13) . . . . ?
N16_20 C17_20 C18_20 C18A_20 176.9(13) . . . . ?
C17A_20 C17_20 C18_20 C18A_20 -5.0(18) . . . . ?
C17_20 C18_20 N19_20 O20_20 176.1(13) . . . . ?
C18A_20 C18_20 N19_20 O20_20 -2(2) . . . . ?
C17_20 C18_20 N19_20 Fe8 3.1(15) . . . . ?
C18A_20 C18_20 N19_20 Fe8 -174.6(12) . . . . ?
C18_20 N19_20 O20_20 B14_20 -179.5(15) . . . . ?
Fe8 N19_20 O20_20 B14_20 -6.6(19) . . . . ?
O26_20 B14_20 O20_20 N19_20 66.0(16) . . . . ?
O13_20 B14_20 O20_20 N19_20 -54.1(18) . . . . ?
C27_20 B14_20 O20_20 N19_20 -176.5(12) . . . . ?
O15_20 B7_20 O21_20 N22_20 64.0(17) . . . . ?
O8_20 B7_20 O21_20 N22_20 -63.1(16) . . . . ?
C1_20 B7_20 O21_20 N22_20 176.9(12) . . . . ?
B7_20 O21_20 N22_20 C23_20 175.9(14) . . . . ?
B7_20 O21_20 N22_20 Fe8 -5(2) . . . . ?
N16_20 Fe8 N22_20 C23_20 137.5(12) . . . . ?
N12_20 Fe8 N22_20 C23_20 -69.8(14) . . . . ?
N9_20 Fe8 N22_20 C23_20 -132.1(13) . . . . ?
N25_20 Fe8 N22_20 C23_20 1.1(12) . . . . ?
N19_20 Fe8 N22_20 C23_20 72.0(15) . . . . ?
N16_20 Fe8 N22_20 O21_20 -41.5(14) . . . . ?
N12_20 Fe8 N22_20 O21_20 111.2(14) . . . . ?
N9_20 Fe8 N22_20 O21_20 48.9(14) . . . . ?
N25_20 Fe8 N22_20 O21_20 -177.9(15) . . . . ?
N19_20 Fe8 N22_20 O21_20 -107.0(14) . . . . ?
O21_20 N22_20 C23_20 C24_20 -179.1(13) . . . . ?
Fe8 N22_20 C23_20 C24_20 1.8(16) . . . . ?
O21_20 N22_20 C23_20 C23A_20 0.5(19) . . . . ?
Fe8 N22_20 C23_20 C23A_20 -178.6(13) . . . . ?
N22_20 C23_20 C24_20 N25_20 -5.1(16) . . . . ?
C23A_20 C23_20 C24_20 N25_20 175.3(15) . . . . ?
N22_20 C23_20 C24_20 C24A_20 178.9(15) . . . . ?
C23A_20 C23_20 C24_20 C24A_20 -0.7(19) . . . . ?
C23_20 C24_20 N25_20 O26_20 -173.4(14) . . . . ?
C24A_20 C24_20 N25_20 O26_20 2(2) . . . . ?
C23_20 C24_20 N25_20 Fe8 6.4(16) . . . . ?
C24A_20 C24_20 N25_20 Fe8 -178.0(15) . . . . ?
N16_20 Fe8 N25_20 C24_20 -75.3(14) . . . . ?
N12_20 Fe8 N25_20 C24_20 133.9(13) . . . . ?
N9_20 Fe8 N25_20 C24_20 64.2(15) . . . . ?
N22_20 Fe8 N25_20 C24_20 -4.5(12) . . . . ?
N19_20 Fe8 N25_20 C24_20 -141.5(13) . . . . ?
N16_20 Fe8 N25_20 O26_20 104.5(15) . . . . ?
N12_20 Fe8 N25_20 O26_20 -46.2(14) . . . . ?
N9_20 Fe8 N25_20 O26_20 -115.9(14) . . . . ?
N22_20 Fe8 N25_20 O26_20 175.4(15) . . . . ?
N19_20 Fe8 N25_20 O26_20 38.3(14) . . . . ?
C24_20 N25_20 O26_20 B14_20 -172.2(15) . . . . ?
Fe8 N25_20 O26_20 B14_20 8(2) . . . . ?
O20_20 B14_20 O26_20 N25_20 -68.1(16) . . . . ?
O13_20 B14_20 O26_20 N25_20 51.1(19) . . . . ?
C27_20 B14_20 O26_20 N25_20 177.5(13) . . . . ?
O20_20 B14_20 C27_20 C28_20 152.5(13) . . . . ?
O26_20 B14_20 C27_20 C28_20 -95.1(15) . . . . ?
O13_20 B14_20 C27_20 C28_20 31.2(18) . . . . ?
O20_20 B14_20 C27_20 C32_20 -26.1(16) . . . . ?
O26_20 B14_20 C27_20 C32_20 86.4(15) . . . . ?
O13_20 B14_20 C27_20 C32_20 -147.3(12) . . . . ?
C32_20 C27_20 C28_20 N29_20 -1.3(14) . . . . ?
B14_20 C27_20 C28_20 N29_20 -179.9(12) . . . . ?
C27_20 C28_20 N29_20 C30_20 -1.3(14) . . . . ?
C27_20 C28_20 N29_20 Pd6_1 -179.5(8) . . . . ?
C28_20 N29_20 C30_20 C31_20 3.0(15) . . . . ?
Pd6_1 N29_20 C30_20 C31_20 -178.6(9) . . . . ?
N29_20 C30_20 C31_20 C32_20 -1.9(16) . . . . ?
C30_20 C31_20 C32_20 C27_20 -0.9(15) . . . . ?
C28_20 C27_20 C32_20 C31_20 2.4(13) . . . . ?
B14_20 C27_20 C32_20 C31_20 -178.9(12) . . . . ?
N9_20 C10_20 C10A_20 C10B_20 -171.8(19) . . . . ?
C11_20 C10_20 C10A_20 C10B_20 12(2) . . . . ?
N12_20 C11_20 C11A_20 C11B_20 -172.8(16) . . . . ?
C10_20 C11_20 C11A_20 C11B_20 5(2) . . . . ?
N16_20 C17_20 C17A_20 C17B_20 165.9(15) . . . . ?
C18_20 C17_20 C17A_20 C17B_20 -11.9(18) . . . . ?
N19_20 C18_20 C18A_20 C18B_20 164.9(16) . . . . ?
C17_20 C18_20 C18A_20 C18B_20 -12.5(18) . . . . ?
N22_20 C23_20 C23A_20 C23B_20 161.1(18) . . . . ?
C24_20 C23_20 C23A_20 C23B_20 -19(2) . . . . ?
N25_20 C24_20 C24A_20 C24B_20 172.2(19) . . . . ?
C23_20 C24_20 C24A_20 C24B_20 -13(2) . . . . ?
C10_20 C10A_20 C10B_20 C11B_20 -34(3) . . . . ?
C11_20 C11A_20 C11B_20 C10B_20 -26(2) . . . . ?
C10A_20 C10B_20 C11B_20 C11A_20 43(3) . . . . ?
C17_20 C17A_20 C17B_20 C18B_20 46(2) . . . . ?
C18_20 C18A_20 C18B_20 C17B_20 48(2) . . . . ?
C17A_20 C17B_20 C18B_20 C18A_20 -68(2) . . . . ?
C23_20 C23A_20 C23B_20 C24B_20 53(2) . . . . ?
C23A_20 C23B_20 C24B_20 C24A_20 -68(2) . . . . ?
C24_20 C24A_20 C24B_20 C23B_20 46(2) . . . . ?
C6_21 C1_21 C2_21 N3_21 -0.9(15) . . . . ?
B7_21 C1_21 C2_21 N3_21 179.6(13) . . . . ?
C1_21 C2_21 N3_21 C4_21 1.4(16) . . . . ?
C1_21 C2_21 N3_21 Pd6_1 -169.8(9) . . . . ?
C2_21 N3_21 C4_21 C5_21 -1.0(17) . . . . ?
Pd6_1 N3_21 C4_21 C5_21 170.1(10) . . . . ?
N3_21 C4_21 C5_21 C6_21 0.3(17) . . . . ?
C4_21 C5_21 C6_21 C1_21 0.2(17) . . . . ?
C2_21 C1_21 C6_21 C5_21 0.1(15) . . . . ?
B7_21 C1_21 C6_21 C5_21 179.6(15) . . . . ?
C2_21 C1_21 B7_21 O8_21 -129.6(15) . . . . ?
C6_21 C1_21 B7_21 O8_21 51.0(19) . . . . ?
C2_21 C1_21 B7_21 O15_21 -8.4(19) . . . . ?
C6_21 C1_21 B7_21 O15_21 172.1(13) . . . . ?
C2_21 C1_21 B7_21 O21_21 106.4(16) . . . . ?
C6_21 C1_21 B7_21 O21_21 -73.0(17) . . . . ?
O15_21 B7_21 O8_21 N9_21 67(2) . . . . ?
O21_21 B7_21 O8_21 N9_21 -55(2) . . . . ?
C1_21 B7_21 O8_21 N9_21 -174.9(15) . . . . ?
B7_21 O8_21 N9_21 C10_21 172.9(16) . . . . ?
B7_21 O8_21 N9_21 Fe11 -9(3) . . . . ?
N22_21 Fe11 N9_21 C10_21 -137.2(15) . . . . ?
N12_21 Fe11 N9_21 C10_21 -8.7(14) . . . . ?
N16_21 Fe11 N9_21 C10_21 141.3(15) . . . . ?
N19_21 Fe11 N9_21 C10_21 69.3(17) . . . . ?
N25_21 Fe11 N9_21 C10_21 -74(2) . . . . ?
N22_21 Fe11 N9_21 O8_21 45.2(19) . . . . ?
N12_21 Fe11 N9_21 O8_21 174(2) . . . . ?
N16_21 Fe11 N9_21 O8_21 -36.3(18) . . . . ?
N19_21 Fe11 N9_21 O8_21 -108.3(18) . . . . ?
N25_21 Fe11 N9_21 O8_21 108(2) . . . . ?
O8_21 N9_21 C10_21 C11_21 -179.8(18) . . . . ?
Fe11 N9_21 C10_21 C11_21 2.3(18) . . . . ?
O8_21 N9_21 C10_21 C10A_21 0(2) . . . . ?
Fe11 N9_21 C10_21 C10A_21 -177.8(17) . . . . ?
N9_21 C10_21 C11_21 N12_21 8.8(18) . . . . ?
C10A_21 C10_21 C11_21 N12_21 -171.0(17) . . . . ?
N9_21 C10_21 C11_21 C11A_21 -171.6(18) . . . . ?
C10A_21 C10_21 C11_21 C11A_21 9(2) . . . . ?
C10_21 C11_21 N12_21 O13_21 178.8(19) . . . . ?
C11A_21 C11_21 N12_21 O13_21 -1(2) . . . . ?
C10_21 C11_21 N12_21 Fe11 -16.6(18) . . . . ?
C11A_21 C11_21 N12_21 Fe11 163.9(18) . . . . ?
N22_21 Fe11 N12_21 C11_21 91.5(16) . . . . ?
N16_21 Fe11 N12_21 C11_21 -51(2) . . . . ?
N19_21 Fe11 N12_21 C11_21 -111.8(15) . . . . ?
N25_21 Fe11 N12_21 C11_21 165.7(15) . . . . ?
N9_21 Fe11 N12_21 C11_21 14.7(14) . . . . ?
N22_21 Fe11 N12_21 O13_21 -105.7(19) . . . . ?
N16_21 Fe11 N12_21 O13_21 112(2) . . . . ?
N19_21 Fe11 N12_21 O13_21 50.9(19) . . . . ?
N25_21 Fe11 N12_21 O13_21 -31.5(19) . . . . ?
N9_21 Fe11 N12_21 O13_21 177(2) . . . . ?
C11_21 N12_21 O13_21 B14_21 148.3(17) . . . . ?
Fe11 N12_21 O13_21 B14_21 -15(3) . . . . ?
N12_21 O13_21 B14_21 O26_21 67(2) . . . . ?
N12_21 O13_21 B14_21 O20_21 -52(2) . . . . ?
N12_21 O13_21 B14_21 C27_21 -170.2(16) . . . . ?
O8_21 B7_21 O15_21 N16_21 -56.9(19) . . . . ?
O21_21 B7_21 O15_21 N16_21 68.4(17) . . . . ?
C1_21 B7_21 O15_21 N16_21 -176.9(12) . . . . ?
B7_21 O15_21 N16_21 C17_21 172.7(14) . . . . ?
B7_21 O15_21 N16_21 Fe11 -8(2) . . . . ?
N22_21 Fe11 N16_21 C17_21 139.1(13) . . . . ?
N12_21 Fe11 N16_21 C17_21 -70.8(19) . . . . ?
N19_21 Fe11 N16_21 C17_21 -7.6(12) . . . . ?
N25_21 Fe11 N16_21 C17_21 65.9(14) . . . . ?
N9_21 Fe11 N16_21 C17_21 -134.9(13) . . . . ?
N22_21 Fe11 N16_21 O15_21 -40.7(14) . . . . ?
N12_21 Fe11 N16_21 O15_21 109.4(17) . . . . ?
N19_21 Fe11 N16_21 O15_21 172.7(15) . . . . ?
N25_21 Fe11 N16_21 O15_21 -113.8(14) . . . . ?
N9_21 Fe11 N16_21 O15_21 45.3(15) . . . . ?
O15_21 N16_21 C17_21 C17A_21 2(2) . . . . ?
Fe11 N16_21 C17_21 C17A_21 -177.6(15) . . . . ?
O15_21 N16_21 C17_21 C18_21 -178.0(14) . . . . ?
Fe11 N16_21 C17_21 C18_21 2.2(16) . . . . ?
N16_21 C17_21 C18_21 N19_21 7.6(16) . . . . ?
C17A_21 C17_21 C18_21 N19_21 -172.5(15) . . . . ?
N16_21 C17_21 C18_21 C18A_21 -173.8(16) . . . . ?
C17A_21 C17_21 C18_21 C18A_21 6(2) . . . . ?
C18A_21 C18_21 N19_21 O20_21 1(2) . . . . ?
C17_21 C18_21 N19_21 O20_21 179.3(14) . . . . ?
C18A_21 C18_21 N19_21 Fe11 167.0(14) . . . . ?
C17_21 C18_21 N19_21 Fe11 -14.5(16) . . . . ?
C18_21 N19_21 O20_21 B14_21 147.3(16) . . . . ?
Fe11 N19_21 O20_21 B14_21 -18(2) . . . . ?
O13_21 B14_21 O20_21 N19_21 70.7(19) . . . . ?
O26_21 B14_21 O20_21 N19_21 -52(2) . . . . ?
C27_21 B14_21 O20_21 N19_21 -171.2(14) . . . . ?
O8_21 B7_21 O21_21 N22_21 64.7(19) . . . . ?
O15_21 B7_21 O21_21 N22_21 -59.3(19) . . . . ?
C1_21 B7_21 O21_21 N22_21 -173.6(14) . . . . ?
B7_21 O21_21 N22_21 C23_21 166.5(16) . . . . ?
B7_21 O21_21 N22_21 Fe11 -10(2) . . . . ?
N12_21 Fe11 N22_21 C23_21 75.4(16) . . . . ?
N16_21 Fe11 N22_21 C23_21 -124.5(14) . . . . ?
N19_21 Fe11 N22_21 C23_21 -65.6(19) . . . . ?
N25_21 Fe11 N22_21 C23_21 -1.2(14) . . . . ?
N9_21 Fe11 N22_21 C23_21 150.0(15) . . . . ?
N12_21 Fe11 N22_21 O21_21 -108.0(18) . . . . ?
N16_21 Fe11 N22_21 O21_21 52.1(18) . . . . ?
N19_21 Fe11 N22_21 O21_21 111.0(18) . . . . ?
N25_21 Fe11 N22_21 O21_21 175.4(19) . . . . ?
N9_21 Fe11 N22_21 O21_21 -33.4(18) . . . . ?
O21_21 N22_21 C23_21 C24_21 -177.7(17) . . . . ?
Fe11 N22_21 C23_21 C24_21 -0.7(18) . . . . ?
O21_21 N22_21 C23_21 C23A_21 0(2) . . . . ?
Fe11 N22_21 C23_21 C23A_21 177.4(16) . . . . ?
N22_21 C23_21 C24_21 N25_21 3.1(18) . . . . ?
C23A_21 C23_21 C24_21 N25_21 -175.0(16) . . . . ?
N22_21 C23_21 C24_21 C24A_21 -178.1(17) . . . . ?
C23A_21 C23_21 C24_21 C24A_21 4(2) . . . . ?
C23_21 C24_21 N25_21 O26_21 -179.3(17) . . . . ?
C24A_21 C24_21 N25_21 O26_21 2(2) . . . . ?
C23_21 C24_21 N25_21 Fe11 -4.3(17) . . . . ?
C24A_21 C24_21 N25_21 Fe11 177.1(17) . . . . ?
N22_21 Fe11 N25_21 C24_21 3.2(14) . . . . ?
N12_21 Fe11 N25_21 C24_21 -125.3(15) . . . . ?
N16_21 Fe11 N25_21 C24_21 76.8(15) . . . . ?
N19_21 Fe11 N25_21 C24_21 148.4(15) . . . . ?
N9_21 Fe11 N25_21 C24_21 -61(2) . . . . ?
N22_21 Fe11 N25_21 O26_21 177.8(19) . . . . ?
N12_21 Fe11 N25_21 O26_21 49.2(19) . . . . ?
N16_21 Fe11 N25_21 O26_21 -108.7(18) . . . . ?
N19_21 Fe11 N25_21 O26_21 -37.1(18) . . . . ?
N9_21 Fe11 N25_21 O26_21 113.2(19) . . . . ?
C24_21 N25_21 O26_21 B14_21 160.1(17) . . . . ?
Fe11 N25_21 O26_21 B14_21 -15(3) . . . . ?
O13_21 B14_21 O26_21 N25_21 -51(2) . . . . ?
O20_21 B14_21 O26_21 N25_21 69(2) . . . . ?
C27_21 B14_21 O26_21 N25_21 -172.5(16) . . . . ?
O13_21 B14_21 C27_21 C28_21 -142.0(16) . . . . ?
O26_21 B14_21 C27_21 C28_21 -19(2) . . . . ?
O20_21 B14_21 C27_21 C28_21 99.4(17) . . . . ?
O13_21 B14_21 C27_21 C32_21 38(2) . . . . ?
O26_21 B14_21 C27_21 C32_21 161.0(16) . . . . ?
O20_21 B14_21 C27_21 C32_21 -81.0(18) . . . . ?
C32_21 C27_21 C28_21 N29_21 1.9(17) . . . . ?
B14_21 C27_21 C28_21 N29_21 -178.5(17) . . . . ?
C27_21 C28_21 N29_21 C30_21 -2(2) . . . . ?
C27_21 C28_21 N29_21 Pd2_1 -172.9(12) . . . . ?
C28_21 N29_21 C30_21 C31_21 0.2(19) . . . . ?
Pd2_1 N29_21 C30_21 C31_21 171.4(13) . . . . ?
N29_21 C30_21 C31_21 C32_21 1.7(19) . . . . ?
C30_21 C31_21 C32_21 C27_21 -1.9(19) . . . . ?
C28_21 C27_21 C32_21 C31_21 0.2(16) . . . . ?
B14_21 C27_21 C32_21 C31_21 -179.4(17) . . . . ?
N9_21 C10_21 C10A_21 C10B_21 -174(2) . . . . ?
C11_21 C10_21 C10A_21 C10B_21 5(3) . . . . ?
N12_21 C11_21 C11A_21 C11B_21 -171(2) . . . . ?
C10_21 C11_21 C11A_21 C11B_21 9(3) . . . . ?
N16_21 C17_21 C17A_21 C17B_21 178(2) . . . . ?
C18_21 C17_21 C17A_21 C17B_21 -2(2) . . . . ?
N19_21 C18_21 C18A_21 C18B_21 -169(2) . . . . ?
C17_21 C18_21 C18A_21 C18B_21 12(2) . . . . ?
N22_21 C23_21 C23A_21 C23B_21 161(2) . . . . ?
C24_21 C23_21 C23A_21 C23B_21 -21(2) . . . . ?
N25_21 C24_21 C24A_21 C24B_21 161(2) . . . . ?
C23_21 C24_21 C24A_21 C24B_21 -18(2) . . . . ?
C10_21 C10A_21 C10B_21 C11B_21 -37(4) . . . . ?
C10A_21 C10B_21 C11B_21 C11A_21 55(4) . . . . ?
C11_21 C11A_21 C11B_21 C10B_21 -40(4) . . . . ?
C17_21 C17A_21 C17B_21 C18B_21 -22(3) . . . . ?
C18_21 C18A_21 C18B_21 C17B_21 -34(3) . . . . ?
C17A_21 C17B_21 C18B_21 C18A_21 43(4) . . . . ?
C23_21 C23A_21 C23B_21 C24B_21 51(3) . . . . ?
C24_21 C24A_21 C24B_21 C23B_21 49(3) . . . . ?
C23A_21 C23B_21 C24B_21 C24A_21 -67(3) . . . . ?
C6_50 C1_50 C2_50 C3_50 -0.4(17) . . . . ?
C7_50 C1_50 C2_50 C3_50 179.9(18) . . . . ?
C1_50 C2_50 C3_50 C4_50 1.6(19) . . . . ?
C2_50 C3_50 C4_50 C5_50 -1(2) . . . . ?
C3_50 C4_50 C5_50 C6_50 -0.8(19) . . . . ?
C4_50 C5_50 C6_50 C1_50 2(2) . . . . ?
C2_50 C1_50 C6_50 C5_50 -1.5(18) . . . . ?
C7_50 C1_50 C6_50 C5_50 178.3(19) . . . . ?
C6_51 C1_51 C2_51 C3_51 2.0(19) . . . . ?
C7_51 C1_51 C2_51 C3_51 -175(2) . . . . ?
C1_51 C2_51 C3_51 C4_51 -1(2) . . . . ?
C2_51 C3_51 C4_51 C5_51 -1(2) . . . . ?
C3_51 C4_51 C5_51 C6_51 0(2) . . . . ?
C2_51 C1_51 C6_51 C5_51 -2.5(19) . . . . ?
C7_51 C1_51 C6_51 C5_51 175(2) . . . . ?
C4_51 C5_51 C6_51 C1_51 1(2) . . . . ?

_refine_diff_density_max         1.163
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.078

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'by layering a solution of complex 6 in MeCN onto toluene'
_chemical_properties_physical    Air-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1024740'
